From 80fe7b1394051e1412e6a2ee6b624f962a6f311c Mon Sep 17 00:00:00 2001 From: Emil Briggs <290825+elbriggs@users.noreply.github.com> Date: Wed, 29 Mar 2023 19:11:19 -0400 Subject: [PATCH] Update tests for coming merge. --- tests/RMG/AlN32/input | 2 +- tests/RMG/AlN32/input.ref.log | 757 +- tests/RMG/C60/input.ref.log | 829 +- tests/RMG/CO/input.00.log | 1228 +-- tests/RMG/CO_ccECP/input | 2 +- tests/RMG/CO_ccECP/input.00.log | 710 +- tests/RMG/Diamond16/input | 2 +- tests/RMG/Diamond16/input.ref.log | 723 +- tests/RMG/Diamond2/input | 2 +- tests/RMG/Diamond2/input.ref.log | 452 +- tests/RMG/Fe_2atom/input | 2 +- tests/RMG/Fe_2atom/input.ref.log | 8468 ++++++++--------- tests/RMG/Mg_2atom/input | 2 +- tests/RMG/Mg_2atom/input.ref.log | 1126 +-- tests/RMG/NiO8/input | 2 +- tests/RMG/NiO8/input.ref.log | 2380 ++--- tests/RMG/Ni_Semilocal/input | 2 +- tests/RMG/Ni_Semilocal/input.00.log | 437 +- tests/RMG/Pt-bulk-spinorbit/input | 2 +- tests/RMG/Pt-bulk-spinorbit/input.ref.log | 717 +- tests/RMG/Re_2atom/input | 2 +- tests/RMG/Re_2atom/input.ref.log | 2087 ++-- tests/RMG/Si-8atoms_EXX_kpoints/input | 2 +- tests/RMG/Si-8atoms_EXX_kpoints/input.ref.log | 4292 +++++---- tests/RMG/atomO_polarized/input.ref.log | 414 +- tests/RMG/graphene/input | 2 +- tests/RMG/graphene/input.ref.log | 571 +- tests/RMG/graphite_stress/input | 2 +- tests/RMG/graphite_stress/input.ref.log | 7165 +++++++------- 29 files changed, 16381 insertions(+), 16001 deletions(-) diff --git a/tests/RMG/AlN32/input b/tests/RMG/AlN32/input index faf490c37..cf2ee4c47 100644 --- a/tests/RMG/AlN32/input +++ b/tests/RMG/AlN32/input @@ -1,6 +1,6 @@ # Description of run. # Energy test -test_energy="-215.98548688" +test_energy="-215.98792090" test_steps = "14" test_steps_tolerance = "1" diff --git a/tests/RMG/AlN32/input.ref.log b/tests/RMG/AlN32/input.ref.log index 4d34c6c82..63a3ad4fb 100644 --- a/tests/RMG/AlN32/input.ref.log +++ b/tests/RMG/AlN32/input.ref.log @@ -1,4 +1,4 @@ -RMG initialization ... 1 image(s) total, 1 per node. 24 MPI processes/image. Thread level 2. +RMG initialization ... 1 image(s) total, 1 per node. 16 MPI processes/image. Thread level 2. * * * * * * * * * * @@ -8,9 +8,9 @@ RMG initialization ... 1 image(s) total, 1 per node. 24 MPI processes/image. Thr -- A Real Space Multigrid Electronic structure code -- -- More information at www.rmgdft.org -- -Code Revision: v4.0.0_beta_1416_g833060f1 -Build Date: Nov 21 2022 17:21:43 -Start time: Wed Nov 23 09:10:33 2022 +Code Revision: 5.0.0_beta1_135_ga9bc109b +Build Date: Mar 29 2023 18:32:46 +Start time: Wed Mar 29 18:37:56 2023 NOTICE: RMG internal pseudopotentials have switched to ONCVP from Ultrasoft. You can revert to Ultrasoft by @@ -31,15 +31,15 @@ Run Setup System charge: Neutral Processor Topology - Total PEs: 24 - X direction: 6 + Total PEs: 16 + X direction: 4 Y direction: 2 Z direction: 2 - MG Threads/PE: 1 - OMP Threads/PE: 1 + MG Threads/PE: 2 + OMP Threads/PE: 2 Grid Points (Linear Anisotropy: 1.174) - X: Total: 48 Per PE: 8 Spacing:0.252 a0 + X: Total: 48 Per PE: 12 Spacing:0.252 a0 Y: Total: 48 Per PE: 24 Spacing:0.252 a0 Z: Total: 92 Per PE: 46 Spacing:0.215 a0 @@ -130,9 +130,9 @@ Pseudopotential generation information: Memory usage (Mbytes): Min Max Total - wave functions 22.61 22.61 542.66 - beta-functions 20.35 20.35 488.40 - q-functions 65.98 71.24 1648.98 + wave functions 33.92 33.92 542.65 + beta-functions 30.52 30.52 488.39 + q-functions 99.18 106.95 1648.98 @@ -207,375 +207,381 @@ Species X Y Z dX dY dZ N 3.3599 1.8475 2.7760 0.0000 0.0000 0.0000 N 3.3599 0.0000 0.1633 0.0000 0.0000 0.0000 -Diagonalization using scalapack for step=0 count=1 +Diagonalization using scalapack for step=0 count=0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 -1 0] -10.5711 [2.000] -10.0210 [2.000] -10.0210 [2.000] -9.3699 [2.000] -9.3699 [2.000] -[kpt 0 -1 1] -9.3698 [2.000] -9.3383 [2.000] -9.1630 [2.000] -9.1630 [2.000] -9.1630 [2.000] -[kpt 0 -1 2] -9.1630 [2.000] -9.1630 [2.000] -9.1629 [2.000] -8.9561 [2.000] -8.9561 [2.000] -[kpt 0 -1 3] -8.9561 [2.000] -0.7814 [2.000] -0.4396 [2.000] -0.4396 [2.000] -0.4395 [2.000] -[kpt 0 -1 4] -0.4395 [2.000] -0.4395 [2.000] -0.4395 [2.000] -0.3485 [2.000] -0.3485 [2.000] -[kpt 0 -1 5] -0.3484 [2.000] 0.4548 [2.000] 0.4548 [2.000] 0.4548 [2.000] 1.0652 [2.000] -[kpt 0 -1 6] 1.0652 [2.000] 1.0716 [2.000] 1.0716 [2.000] 1.0716 [2.000] 1.9665 [2.000] -[kpt 0 -1 7] 1.9665 [2.000] 1.9666 [2.000] 2.2543 [2.000] 2.2543 [2.000] 2.2543 [2.000] -[kpt 0 -1 8] 2.4036 [2.000] 2.4036 [2.000] 2.4036 [2.000] 2.4036 [2.000] 2.4036 [2.000] -[kpt 0 -1 9] 2.4036 [2.000] 2.4043 [2.000] 2.4044 [2.000] 2.4044 [2.000] 2.4044 [2.000] -[kpt 0 -1 10] 2.4044 [2.000] 2.4044 [2.000] 2.8851 [2.000] 2.8852 [2.000] 2.9320 [2.000] -[kpt 0 -1 11] 2.9321 [2.000] 2.9321 [2.000] 3.1457 [2.000] 3.1457 [2.000] 3.1457 [2.000] -[kpt 0 -1 12] 3.1457 [2.000] 3.3742 [2.000] 3.4124 [2.000] 3.4125 [2.000] 8.4488 [0.000] -[kpt 0 -1 13] 10.6140 [0.000] 10.6140 [0.000] 12.2505 [0.000] 12.2505 [0.000] 12.2507 [0.000] -[kpt 0 -1 14] 12.2507 [0.000] 12.2507 [0.000] 12.2507 [0.000] 12.2758 [0.000] 12.6002 [0.000] -[kpt 0 -1 15] 12.6002 [0.000] 12.6003 [0.000] 13.5563 [0.000] 13.5563 [0.000] 13.5564 [0.000] -[kpt 0 -1 16] 14.3138 [0.000] 14.3139 [0.000] 14.3139 [0.000] 15.0684 [0.000] 15.6595 [0.000] -[kpt 0 -1 17] 15.6595 [0.000] 15.6595 [0.000] 15.6595 [0.000] 15.6596 [0.000] 15.6597 [0.000] -[kpt 0 -1 18] 15.7847 [0.000] 15.7848 [0.000] 15.7848 [0.000] 17.3454 [0.000] 17.3454 [0.000] -[kpt 0 -1 19] 17.3998 [0.000] 17.3998 [0.000] 17.3998 [0.000] 18.5751 [0.000] 18.5752 [0.000] -[kpt 0 -1 20] 18.7419 [0.000] 18.7419 [0.000] 18.7420 [0.000] 18.7420 [0.000] 18.7420 [0.000] -[kpt 0 -1 21] 18.7420 [0.000] 19.2620 [0.000] 19.2620 [0.000] 19.2623 [0.000] 19.2623 [0.000] -[kpt 0 -1 22] 19.3647 [0.000] 19.6190 [0.000] 19.6192 [0.000] 19.6192 [0.000] 20.0246 [0.000] -[kpt 0 -1 23] 20.0246 [0.000] 20.0246 [0.000] 20.0247 [0.000] 20.0248 [0.000] 20.0248 [0.000] -[kpt 0 -1 24] 20.3790 [0.000] 20.3791 [0.000] 20.4710 [0.000] 20.4712 [0.000] 20.4712 [0.000] -[kpt 0 -1 25] 20.8723 [0.000] 20.8723 [0.000] 20.8723 [0.000] +[kpt 0 -1 0] -10.5711 [2.000] -10.0211 [2.000] -10.0211 [2.000] -9.3703 [2.000] -9.3702 [2.000] +[kpt 0 -1 1] -9.3702 [2.000] -9.3385 [2.000] -9.1633 [2.000] -9.1633 [2.000] -9.1633 [2.000] +[kpt 0 -1 2] -9.1633 [2.000] -9.1633 [2.000] -9.1633 [2.000] -8.9566 [2.000] -8.9566 [2.000] +[kpt 0 -1 3] -8.9566 [2.000] -0.7826 [2.000] -0.4410 [2.000] -0.4410 [2.000] -0.4410 [2.000] +[kpt 0 -1 4] -0.4410 [2.000] -0.4409 [2.000] -0.4409 [2.000] -0.3501 [2.000] -0.3501 [2.000] +[kpt 0 -1 5] -0.3501 [2.000] 0.4511 [2.000] 0.4511 [2.000] 0.4511 [2.000] 1.0623 [2.000] +[kpt 0 -1 6] 1.0623 [2.000] 1.0674 [2.000] 1.0674 [2.000] 1.0674 [2.000] 1.9582 [2.000] +[kpt 0 -1 7] 1.9583 [2.000] 1.9583 [2.000] 2.2473 [2.000] 2.2473 [2.000] 2.2473 [2.000] +[kpt 0 -1 8] 2.3958 [2.000] 2.3958 [2.000] 2.3958 [2.000] 2.3958 [2.000] 2.3958 [2.000] +[kpt 0 -1 9] 2.3959 [2.000] 2.3982 [2.000] 2.3982 [2.000] 2.3982 [2.000] 2.3982 [2.000] +[kpt 0 -1 10] 2.3982 [2.000] 2.3982 [2.000] 2.8777 [2.000] 2.8778 [2.000] 2.9257 [2.000] +[kpt 0 -1 11] 2.9258 [2.000] 2.9258 [2.000] 3.1408 [2.000] 3.1408 [2.000] 3.1408 [2.000] +[kpt 0 -1 12] 3.1409 [2.000] 3.3716 [2.000] 3.4100 [2.000] 3.4100 [2.000] 8.4478 [0.000] +[kpt 0 -1 13] 10.6041 [0.000] 10.6041 [0.000] 12.1739 [0.000] 12.1739 [0.000] 12.1741 [0.000] +[kpt 0 -1 14] 12.1741 [0.000] 12.1742 [0.000] 12.1742 [0.000] 12.2505 [0.000] 12.5291 [0.000] +[kpt 0 -1 15] 12.5291 [0.000] 12.5292 [0.000] 13.4768 [0.000] 13.4768 [0.000] 13.4768 [0.000] +[kpt 0 -1 16] 14.2033 [0.000] 14.2034 [0.000] 14.2034 [0.000] 15.0163 [0.000] 15.6355 [0.000] +[kpt 0 -1 17] 15.6355 [0.000] 15.6355 [0.000] 15.6355 [0.000] 15.6356 [0.000] 15.6357 [0.000] +[kpt 0 -1 18] 15.7407 [0.000] 15.7407 [0.000] 15.7408 [0.000] 17.1692 [0.000] 17.1692 [0.000] +[kpt 0 -1 19] 17.1892 [0.000] 17.1892 [0.000] 17.1892 [0.000] 17.9397 [0.000] 17.9399 [0.000] +[kpt 0 -1 20] 18.3567 [0.000] 18.3568 [0.000] 18.3569 [0.000] 18.3569 [0.000] 18.3569 [0.000] +[kpt 0 -1 21] 18.3569 [0.000] 18.6813 [0.000] 18.6835 [0.000] 18.6835 [0.000] 18.6838 [0.000] +[kpt 0 -1 22] 18.6838 [0.000] 19.0564 [0.000] 19.0565 [0.000] 19.0565 [0.000] 19.5663 [0.000] +[kpt 0 -1 23] 19.5663 [0.000] 19.5663 [0.000] 19.5664 [0.000] 19.5665 [0.000] 19.5665 [0.000] +[kpt 0 -1 24] 19.7540 [0.000] 19.7541 [0.000] 20.0859 [0.000] 20.0860 [0.000] 20.0860 [0.000] +[kpt 0 -1 25] 20.4486 [0.000] 20.4486 [0.000] 20.4486 [0.000] Charge density mixing: Linear with a constant of 0.50 -Diagonalization using scalapack for step=0 count=2 +Diagonalization using scalapack for step=0 count=1 -FERMI ENERGY = 6.88620291 eV -@@ EIGENVALUE SUM = 7.788695 Ha +FERMI ENERGY = 6.86110758 eV +@@ EIGENVALUE SUM = 7.712009 Ha @@ ION_ION = -168.110824 Ha -@@ ELECTROSTATIC = -52.889087 Ha -@@ VXC = -74.203513 Ha -@@ EXC = -79.759128 Ha -@@ TOTAL ENERGY = -218.766832 Ha +@@ ELECTROSTATIC = -52.780314 Ha +@@ VXC = -74.171760 Ha +@@ EXC = -79.734628 Ha +@@ TOTAL ENERGY = -218.741997 Ha @@ estimated error = **************** Charge density mixing: Linear with a constant of 0.50 + + write_data: Opening output file 'Waves/wave.out.restart' failed + Trying to create subdirectory in case it does not exist + + Creating directory Waves successfully + WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 24 files = 2.6 Mb -WriteData: writing took 0.0 seconds, writing speed 95.553 Mbps -WriteRestart: writing took 0.0 seconds +WriteData: total size of each of the 16 files = 3.9 Mb +WriteData: writing took 0.1 seconds, writing speed 74.258 Mbps +WriteRestart: writing took 0.1 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 0 0] -8.2946 [2.000] -7.5621 [2.000] -7.5535 [2.000] -6.6392 [2.000] -6.6384 [2.000] -[kpt 0 0 1] -6.6379 [2.000] -6.5788 [2.000] -6.3481 [2.000] -6.3474 [2.000] -6.3471 [2.000] -[kpt 0 0 2] -6.3468 [2.000] -6.3463 [2.000] -6.3440 [2.000] -6.0790 [2.000] -6.0776 [2.000] -[kpt 0 0 3] -6.0773 [2.000] 0.8877 [2.000] 1.3812 [2.000] 1.3813 [2.000] 1.3842 [2.000] -[kpt 0 0 4] 1.3844 [2.000] 1.3869 [2.000] 1.3889 [2.000] 1.4419 [2.000] 1.4474 [2.000] -[kpt 0 0 5] 1.4476 [2.000] 2.6591 [2.000] 2.6599 [2.000] 2.6723 [2.000] 3.3080 [2.000] -[kpt 0 0 6] 3.3301 [2.000] 3.5211 [2.000] 3.5211 [2.000] 3.5219 [2.000] 4.8975 [2.000] -[kpt 0 0 7] 4.9118 [2.000] 4.9120 [2.000] 5.0653 [2.000] 5.0660 [2.000] 5.0696 [2.000] -[kpt 0 0 8] 5.4276 [2.000] 5.4290 [2.000] 5.4305 [2.000] 5.4307 [2.000] 5.4315 [2.000] -[kpt 0 0 9] 5.4324 [2.000] 5.5010 [2.000] 5.5025 [2.000] 5.5177 [2.000] 5.5188 [2.000] -[kpt 0 0 10] 5.5194 [2.000] 5.5202 [2.000] 6.1909 [2.000] 6.2141 [2.000] 6.2569 [2.000] -[kpt 0 0 11] 6.2786 [2.000] 6.2786 [2.000] 6.5151 [2.000] 6.5178 [2.000] 6.5436 [2.000] -[kpt 0 0 12] 6.5471 [2.000] 6.8004 [2.000] 6.8512 [2.000] 6.8862 [2.000] 9.5906 [0.000] -[kpt 0 0 13] 11.8943 [0.000] 11.8953 [0.000] 11.9090 [0.000] 11.9108 [0.000] 11.9116 [0.000] -[kpt 0 0 14] 11.9178 [0.000] 12.0819 [0.000] 12.0971 [0.000] 12.3858 [0.000] 13.0199 [0.000] -[kpt 0 0 15] 13.0287 [0.000] 13.0293 [0.000] 13.8089 [0.000] 13.8094 [0.000] 13.8104 [0.000] +[kpt 0 0 0] -8.3035 [2.000] -7.5753 [2.000] -7.5651 [2.000] -6.6560 [2.000] -6.6551 [2.000] +[kpt 0 0 1] -6.6547 [2.000] -6.5947 [2.000] -6.3654 [2.000] -6.3646 [2.000] -6.3639 [2.000] +[kpt 0 0 2] -6.3634 [2.000] -6.3630 [2.000] -6.3603 [2.000] -6.0963 [2.000] -6.0950 [2.000] +[kpt 0 0 3] -6.0949 [2.000] 0.8793 [2.000] 1.3714 [2.000] 1.3716 [2.000] 1.3745 [2.000] +[kpt 0 0 4] 1.3746 [2.000] 1.3767 [2.000] 1.3789 [2.000] 1.4357 [2.000] 1.4410 [2.000] +[kpt 0 0 5] 1.4412 [2.000] 2.6497 [2.000] 2.6499 [2.000] 2.6620 [2.000] 3.2967 [2.000] +[kpt 0 0 6] 3.3173 [2.000] 3.5073 [2.000] 3.5074 [2.000] 3.5084 [2.000] 4.8817 [2.000] +[kpt 0 0 7] 4.8951 [2.000] 4.8952 [2.000] 5.0431 [2.000] 5.0435 [2.000] 5.0474 [2.000] +[kpt 0 0 8] 5.4105 [2.000] 5.4121 [2.000] 5.4134 [2.000] 5.4144 [2.000] 5.4146 [2.000] +[kpt 0 0 9] 5.4155 [2.000] 5.4819 [2.000] 5.4830 [2.000] 5.4974 [2.000] 5.4976 [2.000] +[kpt 0 0 10] 5.4987 [2.000] 5.4996 [2.000] 6.1702 [2.000] 6.1922 [2.000] 6.2369 [2.000] +[kpt 0 0 11] 6.2569 [2.000] 6.2574 [2.000] 6.4928 [2.000] 6.4954 [2.000] 6.5197 [2.000] +[kpt 0 0 12] 6.5238 [2.000] 6.7767 [2.000] 6.8271 [2.000] 6.8611 [2.000] 9.6010 [0.000] +[kpt 0 0 13] 11.8764 [0.000] 11.8768 [0.000] 11.8855 [0.000] 11.8861 [0.000] 11.8872 [0.000] +[kpt 0 0 14] 11.8939 [0.000] 12.0728 [0.000] 12.0907 [0.000] 12.3888 [0.000] 12.9492 [0.000] +[kpt 0 0 15] 12.9569 [0.000] 12.9573 [0.000] 13.7393 [0.000] 13.7432 [0.000] 13.7496 [0.000] -Total charge in supercell = 127.91212089 - quench: [md: 0/100 scf: 0/20 step time: 0.85 scf time: 1.05 secs RMS[dV]: 7.55e-02 ] +Total charge in supercell = 127.91732394 + quench: [md: 0/100 scf: 0/20 step time: 1.41 scf time: 1.64 secs RMS[dV]: 7.50e-02 ] -average potential = 2.62e-16 +average potential = 1.63e-16 -Diagonalization using scalapack for step=1 count=3 +Diagonalization using scalapack for step=1 count=2 -FERMI ENERGY = 7.33521829 eV -@@ EIGENVALUE SUM = 9.937839 Ha +FERMI ENERGY = 7.30033026 eV +@@ EIGENVALUE SUM = 9.813200 Ha @@ ION_ION = -168.110824 Ha -@@ ELECTROSTATIC = -54.419376 Ha -@@ VXC = -74.572944 Ha -@@ EXC = -79.977327 Ha -@@ TOTAL ENERGY = -217.996745 Ha -@@ estimated error = 1.37e-01 Ha +@@ ELECTROSTATIC = -54.252278 Ha +@@ VXC = -74.523239 Ha +@@ EXC = -79.938742 Ha +@@ TOTAL ENERGY = -217.965405 Ha +@@ estimated error = 1.34e-01 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 1/20 step time: 0.79 scf time: 1.84 secs RMS[dV]: 2.34e-02 ] + quench: [md: 0/100 scf: 1/20 step time: 1.60 scf time: 3.24 secs RMS[dV]: 2.32e-02 ] -average potential = -5.15e-17 +average potential = -2.57e-17 -Diagonalization using scalapack for step=2 count=4 +Diagonalization using scalapack for step=2 count=3 -FERMI ENERGY = 6.84649859 eV -@@ EIGENVALUE SUM = 8.288784 Ha +FERMI ENERGY = 6.81531376 eV +@@ EIGENVALUE SUM = 8.176274 Ha @@ ION_ION = -168.110824 Ha -@@ ELECTROSTATIC = -51.150429 Ha -@@ VXC = -73.557913 Ha -@@ EXC = -79.155279 Ha -@@ TOTAL ENERGY = -216.569835 Ha -@@ estimated error = 3.00e-01 Ha +@@ ELECTROSTATIC = -50.990681 Ha +@@ VXC = -73.510313 Ha +@@ EXC = -79.118516 Ha +@@ TOTAL ENERGY = -216.533433 Ha +@@ estimated error = 2.99e-01 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 2/20 step time: 0.83 scf time: 2.68 secs RMS[dV]: 2.09e-02 ] + quench: [md: 0/100 scf: 2/20 step time: 1.79 scf time: 5.03 secs RMS[dV]: 2.08e-02 ] -average potential = 2.83e-16 +average potential = 1.63e-16 -Diagonalization using scalapack for step=3 count=5 +Diagonalization using scalapack for step=3 count=4 -FERMI ENERGY = 6.38532698 eV -@@ EIGENVALUE SUM = 6.679180 Ha +FERMI ENERGY = 6.36335055 eV +@@ EIGENVALUE SUM = 6.599268 Ha @@ ION_ION = -168.110824 Ha -@@ ELECTROSTATIC = -48.716298 Ha -@@ VXC = -72.813854 Ha -@@ EXC = -78.562518 Ha -@@ TOTAL ENERGY = -215.896607 Ha -@@ estimated error = 1.63e-01 Ha +@@ ELECTROSTATIC = -48.608315 Ha +@@ VXC = -72.781528 Ha +@@ EXC = -78.537645 Ha +@@ TOTAL ENERGY = -215.875988 Ha +@@ estimated error = 1.57e-01 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 3/20 step time: 0.79 scf time: 3.47 secs RMS[dV]: 1.55e-02 ] + quench: [md: 0/100 scf: 3/20 step time: 1.73 scf time: 6.75 secs RMS[dV]: 1.52e-02 ] -average potential = -2.15e-16 +average potential = 5.02e-16 Davidson converged in 2 steps -FERMI ENERGY = 6.12418446 eV -@@ EIGENVALUE SUM = 5.742164 Ha +FERMI ENERGY = 6.11153314 eV +@@ EIGENVALUE SUM = 5.697396 Ha @@ ION_ION = -168.110824 Ha -@@ ELECTROSTATIC = -47.813746 Ha -@@ VXC = -72.539520 Ha -@@ EXC = -78.343221 Ha -@@ TOTAL ENERGY = -215.986106 Ha -@@ estimated error = 2.74e-02 Ha +@@ ELECTROSTATIC = -47.768570 Ha +@@ VXC = -72.525904 Ha +@@ EXC = -78.332805 Ha +@@ TOTAL ENERGY = -215.988898 Ha +@@ estimated error = 2.46e-02 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 4/20 step time: 0.59 scf time: 4.06 secs RMS[dV]: 6.68e-03 ] + quench: [md: 0/100 scf: 4/20 step time: 1.32 scf time: 8.08 secs RMS[dV]: 6.38e-03 ] -average potential = 4.33e-16 +average potential = 0.00e+00 Davidson converged in 2 steps -FERMI ENERGY = 6.22566611 eV -@@ EIGENVALUE SUM = 6.126269 Ha +FERMI ENERGY = 6.22989474 eV +@@ EIGENVALUE SUM = 6.143146 Ha @@ ION_ION = -168.110824 Ha -@@ ELECTROSTATIC = -48.227959 Ha -@@ VXC = -72.666333 Ha -@@ EXC = -78.439299 Ha -@@ TOTAL ENERGY = -215.985481 Ha -@@ estimated error = 4.23e-03 Ha +@@ ELECTROSTATIC = -48.248628 Ha +@@ VXC = -72.672614 Ha +@@ EXC = -78.444267 Ha +@@ TOTAL ENERGY = -215.987959 Ha +@@ estimated error = 5.37e-03 Ha Charge density mixing: Broyden KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 5 0] -8.3392 [2.000] -7.5660 [2.000] -7.5659 [2.000] -6.5633 [2.000] -6.5633 [2.000] -[kpt 0 5 1] -6.5630 [2.000] -6.4933 [2.000] -6.2478 [2.000] -6.2478 [2.000] -6.2478 [2.000] -[kpt 0 5 2] -6.2477 [2.000] -6.2476 [2.000] -6.2476 [2.000] -5.9639 [2.000] -5.9639 [2.000] -[kpt 0 5 3] -5.9639 [2.000] 0.5155 [2.000] 0.9849 [2.000] 0.9849 [2.000] 0.9856 [2.000] -[kpt 0 5 4] 0.9856 [2.000] 0.9856 [2.000] 0.9856 [2.000] 1.1105 [2.000] 1.1113 [2.000] -[kpt 0 5 5] 1.1113 [2.000] 2.2488 [2.000] 2.2496 [2.000] 2.2496 [2.000] 2.9418 [2.000] -[kpt 0 5 6] 2.9418 [2.000] 3.0559 [2.000] 3.0559 [2.000] 3.0563 [2.000] 4.4149 [2.000] -[kpt 0 5 7] 4.4149 [2.000] 4.4153 [2.000] 4.5473 [2.000] 4.5477 [2.000] 4.5477 [2.000] -[kpt 0 5 8] 4.9066 [2.000] 4.9066 [2.000] 4.9066 [2.000] 4.9066 [2.000] 4.9066 [2.000] -[kpt 0 5 9] 4.9066 [2.000] 4.9862 [2.000] 4.9862 [2.000] 4.9862 [2.000] 4.9862 [2.000] -[kpt 0 5 10] 4.9866 [2.000] 4.9866 [2.000] 5.6162 [2.000] 5.6170 [2.000] 5.6899 [2.000] -[kpt 0 5 11] 5.6899 [2.000] 5.6904 [2.000] 5.9122 [2.000] 5.9122 [2.000] 5.9130 [2.000] -[kpt 0 5 12] 5.9130 [2.000] 6.1736 [2.000] 6.2248 [2.000] 6.2257 [2.000] 9.5145 [0.000] -[kpt 0 5 13] 11.0096 [0.000] 11.0096 [0.000] 11.0097 [0.000] 11.0097 [0.000] 11.0097 [0.000] -[kpt 0 5 14] 11.0097 [0.000] 11.6662 [0.000] 11.6836 [0.000] 11.6845 [0.000] 11.6851 [0.000] -[kpt 0 5 15] 11.7018 [0.000] 11.7018 [0.000] 11.8438 [0.000] 11.8438 [0.000] 12.0829 [0.000] +[kpt 0 5 0] -8.3355 [2.000] -7.5619 [2.000] -7.5618 [2.000] -6.5585 [2.000] -6.5585 [2.000] +[kpt 0 5 1] -6.5583 [2.000] -6.4885 [2.000] -6.2429 [2.000] -6.2429 [2.000] -6.2428 [2.000] +[kpt 0 5 2] -6.2428 [2.000] -6.2427 [2.000] -6.2426 [2.000] -5.9588 [2.000] -5.9587 [2.000] +[kpt 0 5 3] -5.9587 [2.000] 0.5172 [2.000] 0.9868 [2.000] 0.9869 [2.000] 0.9874 [2.000] +[kpt 0 5 4] 0.9874 [2.000] 0.9874 [2.000] 0.9875 [2.000] 1.1125 [2.000] 1.1131 [2.000] +[kpt 0 5 5] 1.1132 [2.000] 2.2513 [2.000] 2.2520 [2.000] 2.2520 [2.000] 2.9447 [2.000] +[kpt 0 5 6] 2.9448 [2.000] 3.0586 [2.000] 3.0586 [2.000] 3.0590 [2.000] 4.4182 [2.000] +[kpt 0 5 7] 4.4183 [2.000] 4.4185 [2.000] 4.5505 [2.000] 4.5509 [2.000] 4.5509 [2.000] +[kpt 0 5 8] 4.9104 [2.000] 4.9104 [2.000] 4.9104 [2.000] 4.9104 [2.000] 4.9105 [2.000] +[kpt 0 5 9] 4.9105 [2.000] 4.9897 [2.000] 4.9898 [2.000] 4.9898 [2.000] 4.9899 [2.000] +[kpt 0 5 10] 4.9900 [2.000] 4.9902 [2.000] 5.6202 [2.000] 5.6209 [2.000] 5.6940 [2.000] +[kpt 0 5 11] 5.6940 [2.000] 5.6944 [2.000] 5.9163 [2.000] 5.9165 [2.000] 5.9170 [2.000] +[kpt 0 5 12] 5.9171 [2.000] 6.1782 [2.000] 6.2292 [2.000] 6.2299 [2.000] 9.5169 [0.000] +[kpt 0 5 13] 11.0095 [0.000] 11.0095 [0.000] 11.0095 [0.000] 11.0095 [0.000] 11.0095 [0.000] +[kpt 0 5 14] 11.0096 [0.000] 11.6426 [0.000] 11.6800 [0.000] 11.6805 [0.000] 11.6810 [0.000] +[kpt 0 5 15] 11.6826 [0.000] 11.6828 [0.000] 11.8460 [0.000] 11.8461 [0.000] 12.0836 [0.000] Total charge in supercell = 128.00000000 - quench: [md: 0/100 scf: 5/20 step time: 0.59 scf time: 4.65 secs RMS[dV]: 3.71e-03 ] + quench: [md: 0/100 scf: 5/20 step time: 1.44 scf time: 9.51 secs RMS[dV]: 4.05e-03 ] -average potential = 1.89e-16 -Davidson converged in 5 steps +average potential = 1.54e-16 +Davidson converged in 4 steps -FERMI ENERGY = 6.20612343 eV -@@ EIGENVALUE SUM = 6.058661 Ha +FERMI ENERGY = 6.20543196 eV +@@ EIGENVALUE SUM = 6.057497 Ha @@ ION_ION = -168.110824 Ha -@@ ELECTROSTATIC = -48.156793 Ha -@@ VXC = -72.643998 Ha -@@ EXC = -78.420499 Ha -@@ TOTAL ENERGY = -215.985456 Ha -@@ estimated error = 4.82e-04 Ha +@@ ELECTROSTATIC = -48.158030 Ha +@@ VXC = -72.644347 Ha +@@ EXC = -78.420878 Ha +@@ TOTAL ENERGY = -215.987888 Ha +@@ estimated error = 6.26e-04 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 6/20 step time: 0.74 scf time: 5.39 secs RMS[dV]: 1.10e-03 ] + quench: [md: 0/100 scf: 6/20 step time: 1.72 scf time: 11.24 secs RMS[dV]: 1.18e-03 ] -average potential = 6.87e-17 -Davidson converged in 2 steps +average potential = 1.59e-16 +Davidson converged in 3 steps -FERMI ENERGY = 6.20459778 eV -@@ EIGENVALUE SUM = 6.059040 Ha +FERMI ENERGY = 6.20376551 eV +@@ EIGENVALUE SUM = 6.057715 Ha @@ ION_ION = -168.110824 Ha -@@ ELECTROSTATIC = -48.158879 Ha -@@ VXC = -72.644541 Ha -@@ EXC = -78.419370 Ha -@@ TOTAL ENERGY = -215.985492 Ha -@@ estimated error = 8.90e-05 Ha +@@ ELECTROSTATIC = -48.159993 Ha +@@ VXC = -72.644903 Ha +@@ EXC = -78.419727 Ha +@@ TOTAL ENERGY = -215.987927 Ha +@@ estimated error = 9.43e-05 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 7/20 step time: 0.55 scf time: 5.94 secs RMS[dV]: 9.92e-04 ] + quench: [md: 0/100 scf: 7/20 step time: 1.20 scf time: 12.43 secs RMS[dV]: 1.02e-03 ] -average potential = -2.57e-17 +average potential = -1.33e-16 Davidson converged in 2 steps -FERMI ENERGY = 6.20899712 eV -@@ EIGENVALUE SUM = 6.075641 Ha +FERMI ENERGY = 6.20823565 eV +@@ EIGENVALUE SUM = 6.074578 Ha @@ ION_ION = -168.110824 Ha -@@ ELECTROSTATIC = -48.176645 Ha -@@ VXC = -72.649891 Ha -@@ EXC = -78.423550 Ha -@@ TOTAL ENERGY = -215.985487 Ha -@@ estimated error = 1.56e-05 Ha +@@ ELECTROSTATIC = -48.178046 Ha +@@ VXC = -72.650317 Ha +@@ EXC = -78.423946 Ha +@@ TOTAL ENERGY = -215.987921 Ha +@@ estimated error = 1.88e-05 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 8/20 step time: 0.54 scf time: 6.49 secs RMS[dV]: 2.01e-04 ] + quench: [md: 0/100 scf: 8/20 step time: 1.06 scf time: 13.50 secs RMS[dV]: 2.27e-04 ] -average potential = -1.03e-16 +average potential = 2.19e-16 Davidson converged in 3 steps -FERMI ENERGY = 6.21112686 eV -@@ EIGENVALUE SUM = 6.083920 Ha +FERMI ENERGY = 6.21076395 eV +@@ EIGENVALUE SUM = 6.084268 Ha @@ ION_ION = -168.110824 Ha -@@ ELECTROSTATIC = -48.185554 Ha -@@ VXC = -72.652521 Ha -@@ EXC = -78.425550 Ha -@@ TOTAL ENERGY = -215.985487 Ha -@@ estimated error = 1.56e-06 Ha +@@ ELECTROSTATIC = -48.188465 Ha +@@ VXC = -72.653399 Ha +@@ EXC = -78.426299 Ha +@@ TOTAL ENERGY = -215.987921 Ha +@@ estimated error = 2.64e-06 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 9/20 step time: 0.71 scf time: 7.19 secs RMS[dV]: 6.42e-05 ] + quench: [md: 0/100 scf: 9/20 step time: 1.56 scf time: 15.06 secs RMS[dV]: 7.98e-05 ] -average potential = 4.12e-16 +average potential = 1.33e-16 Davidson converged in 1 steps -FERMI ENERGY = 6.21037417 eV -@@ EIGENVALUE SUM = 6.081169 Ha +FERMI ENERGY = 6.21001869 eV +@@ EIGENVALUE SUM = 6.081603 Ha @@ ION_ION = -168.110824 Ha -@@ ELECTROSTATIC = -48.182597 Ha -@@ VXC = -72.651635 Ha -@@ EXC = -78.424869 Ha -@@ TOTAL ENERGY = -215.985487 Ha -@@ estimated error = 9.66e-07 Ha +@@ ELECTROSTATIC = -48.185604 Ha +@@ VXC = -72.652536 Ha +@@ EXC = -78.425632 Ha +@@ TOTAL ENERGY = -215.987921 Ha +@@ estimated error = 1.10e-06 Ha Charge density mixing: Broyden KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 10 0] -8.3466 [2.000] -7.5747 [2.000] -7.5747 [2.000] -6.5750 [2.000] -6.5749 [2.000] -[kpt 0 10 1] -6.5749 [2.000] -6.5050 [2.000] -6.2603 [2.000] -6.2603 [2.000] -6.2603 [2.000] -[kpt 0 10 2] -6.2603 [2.000] -6.2603 [2.000] -6.2603 [2.000] -5.9771 [2.000] -5.9771 [2.000] -[kpt 0 10 3] -5.9771 [2.000] 0.5136 [2.000] 0.9842 [2.000] 0.9842 [2.000] 0.9842 [2.000] -[kpt 0 10 4] 0.9842 [2.000] 0.9842 [2.000] 0.9842 [2.000] 1.1102 [2.000] 1.1102 [2.000] -[kpt 0 10 5] 1.1102 [2.000] 2.2457 [2.000] 2.2457 [2.000] 2.2457 [2.000] 2.9348 [2.000] -[kpt 0 10 6] 2.9348 [2.000] 3.0485 [2.000] 3.0485 [2.000] 3.0485 [2.000] 4.4052 [2.000] -[kpt 0 10 7] 4.4052 [2.000] 4.4052 [2.000] 4.5379 [2.000] 4.5379 [2.000] 4.5379 [2.000] -[kpt 0 10 8] 4.8944 [2.000] 4.8944 [2.000] 4.8944 [2.000] 4.8944 [2.000] 4.8944 [2.000] -[kpt 0 10 9] 4.8944 [2.000] 4.9752 [2.000] 4.9752 [2.000] 4.9752 [2.000] 4.9752 [2.000] -[kpt 0 10 10] 4.9752 [2.000] 4.9752 [2.000] 5.6034 [2.000] 5.6034 [2.000] 5.6768 [2.000] -[kpt 0 10 11] 5.6768 [2.000] 5.6768 [2.000] 5.8986 [2.000] 5.8986 [2.000] 5.8986 [2.000] -[kpt 0 10 12] 5.8986 [2.000] 6.1568 [2.000] 6.2103 [2.000] 6.2104 [2.000] 9.5181 [0.000] +[kpt 0 10 0] -8.3460 [2.000] -7.5742 [2.000] -7.5742 [2.000] -6.5743 [2.000] -6.5743 [2.000] +[kpt 0 10 1] -6.5743 [2.000] -6.5043 [2.000] -6.2596 [2.000] -6.2596 [2.000] -6.2596 [2.000] +[kpt 0 10 2] -6.2596 [2.000] -6.2596 [2.000] -6.2596 [2.000] -5.9764 [2.000] -5.9764 [2.000] +[kpt 0 10 3] -5.9764 [2.000] 0.5137 [2.000] 0.9841 [2.000] 0.9841 [2.000] 0.9841 [2.000] +[kpt 0 10 4] 0.9841 [2.000] 0.9841 [2.000] 0.9841 [2.000] 1.1101 [2.000] 1.1101 [2.000] +[kpt 0 10 5] 1.1101 [2.000] 2.2456 [2.000] 2.2456 [2.000] 2.2456 [2.000] 2.9350 [2.000] +[kpt 0 10 6] 2.9350 [2.000] 3.0486 [2.000] 3.0486 [2.000] 3.0486 [2.000] 4.4050 [2.000] +[kpt 0 10 7] 4.4050 [2.000] 4.4050 [2.000] 4.5381 [2.000] 4.5381 [2.000] 4.5381 [2.000] +[kpt 0 10 8] 4.8945 [2.000] 4.8945 [2.000] 4.8945 [2.000] 4.8945 [2.000] 4.8945 [2.000] +[kpt 0 10 9] 4.8945 [2.000] 4.9749 [2.000] 4.9749 [2.000] 4.9749 [2.000] 4.9749 [2.000] +[kpt 0 10 10] 4.9749 [2.000] 4.9749 [2.000] 5.6031 [2.000] 5.6031 [2.000] 5.6765 [2.000] +[kpt 0 10 11] 5.6765 [2.000] 5.6765 [2.000] 5.8983 [2.000] 5.8983 [2.000] 5.8983 [2.000] +[kpt 0 10 12] 5.8983 [2.000] 6.1571 [2.000] 6.2100 [2.000] 6.2100 [2.000] 9.5184 [0.000] [kpt 0 10 13] 11.0176 [0.000] 11.0176 [0.000] 11.0176 [0.000] 11.0176 [0.000] 11.0176 [0.000] -[kpt 0 10 14] 11.0176 [0.000] 11.5789 [0.000] 11.5789 [0.000] 11.5789 [0.000] 11.6716 [0.000] -[kpt 0 10 15] 11.6716 [0.000] 11.6716 [0.000] 11.8432 [0.000] 11.8432 [0.000] 12.0916 [0.000] +[kpt 0 10 14] 11.0176 [0.000] 11.5789 [0.000] 11.5791 [0.000] 11.5791 [0.000] 11.6715 [0.000] +[kpt 0 10 15] 11.6715 [0.000] 11.6715 [0.000] 11.8433 [0.000] 11.8433 [0.000] 12.0917 [0.000] Total charge in supercell = 128.00000000 - quench: [md: 0/100 scf: 10/20 step time: 0.44 scf time: 7.64 secs RMS[dV]: 6.31e-05 ] + quench: [md: 0/100 scf: 10/20 step time: 0.78 scf time: 15.84 secs RMS[dV]: 7.46e-05 ] -average potential = 2.32e-16 +average potential = 3.48e-16 Davidson converged in 3 steps -FERMI ENERGY = 6.20972875 eV -@@ EIGENVALUE SUM = 6.078848 Ha +FERMI ENERGY = 6.20919689 eV +@@ EIGENVALUE SUM = 6.078644 Ha @@ ION_ION = -168.110824 Ha -@@ ELECTROSTATIC = -48.180092 Ha -@@ VXC = -72.650890 Ha -@@ EXC = -78.424309 Ha -@@ TOTAL ENERGY = -215.985487 Ha -@@ estimated error = 1.93e-07 Ha +@@ ELECTROSTATIC = -48.182415 Ha +@@ VXC = -72.651589 Ha +@@ EXC = -78.424915 Ha +@@ TOTAL ENERGY = -215.987921 Ha +@@ estimated error = 2.51e-07 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 11/20 step time: 0.71 scf time: 8.34 secs RMS[dV]: 2.13e-05 ] + quench: [md: 0/100 scf: 11/20 step time: 1.67 scf time: 17.51 secs RMS[dV]: 2.22e-05 ] -average potential = -7.72e-17 -Davidson converged in 3 steps +average potential = -2.15e-17 +Davidson converged in 2 steps -FERMI ENERGY = 6.21001355 eV -@@ EIGENVALUE SUM = 6.079960 Ha +FERMI ENERGY = 6.20959730 eV +@@ EIGENVALUE SUM = 6.080175 Ha @@ ION_ION = -168.110824 Ha -@@ ELECTROSTATIC = -48.181279 Ha -@@ VXC = -72.651241 Ha -@@ EXC = -78.424584 Ha -@@ TOTAL ENERGY = -215.985487 Ha -@@ estimated error = 3.44e-08 Ha +@@ ELECTROSTATIC = -48.184054 Ha +@@ VXC = -72.652075 Ha +@@ EXC = -78.425293 Ha +@@ TOTAL ENERGY = -215.987921 Ha +@@ estimated error = 7.04e-08 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 12/20 step time: 0.65 scf time: 8.99 secs RMS[dV]: 1.00e-05 ] + quench: [md: 0/100 scf: 12/20 step time: 1.49 scf time: 19.00 secs RMS[dV]: 1.24e-05 ] -average potential = -6.48e-16 +average potential = 1.16e-16 Davidson converged in 2 steps -FERMI ENERGY = 6.20993046 eV -@@ EIGENVALUE SUM = 6.079660 Ha +FERMI ENERGY = 6.20949823 eV +@@ EIGENVALUE SUM = 6.079819 Ha @@ ION_ION = -168.110824 Ha -@@ ELECTROSTATIC = -48.180955 Ha -@@ VXC = -72.651143 Ha -@@ EXC = -78.424511 Ha -@@ TOTAL ENERGY = -215.985487 Ha -@@ estimated error = 5.86e-09 Ha +@@ ELECTROSTATIC = -48.183670 Ha +@@ VXC = -72.651961 Ha +@@ EXC = -78.425206 Ha +@@ TOTAL ENERGY = -215.987921 Ha +@@ estimated error = 7.72e-09 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 13/20 step time: 0.58 scf time: 9.57 secs RMS[dV]: 4.11e-06 ] + quench: [md: 0/100 scf: 13/20 step time: 1.19 scf time: 20.19 secs RMS[dV]: 4.65e-06 ] - Convergence criterion reached: Energy variation (3.88e-10) is lower than threshold (1.00e-09) + Convergence criterion reached: Energy variation (4.09e-10) is lower than threshold (1.00e-09) potential convergence has been achieved. stopping ... -[ 0 14 14 12 ] Quench.cpp: final total energy = -215.98548688 Ha +[ 0 14 14 23 ] Quench.cpp: final total energy = -215.98792090 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 14 0] -8.3469 [2.000] -7.5750 [2.000] -7.5750 [2.000] -6.5753 [2.000] -6.5753 [2.000] -[kpt 0 14 1] -6.5753 [2.000] -6.5053 [2.000] -6.2607 [2.000] -6.2607 [2.000] -6.2607 [2.000] -[kpt 0 14 2] -6.2607 [2.000] -6.2607 [2.000] -6.2607 [2.000] -5.9775 [2.000] -5.9775 [2.000] -[kpt 0 14 3] -5.9775 [2.000] 0.5135 [2.000] 0.9840 [2.000] 0.9840 [2.000] 0.9840 [2.000] -[kpt 0 14 4] 0.9840 [2.000] 0.9840 [2.000] 0.9840 [2.000] 1.1100 [2.000] 1.1100 [2.000] -[kpt 0 14 5] 1.1100 [2.000] 2.2455 [2.000] 2.2455 [2.000] 2.2455 [2.000] 2.9345 [2.000] -[kpt 0 14 6] 2.9345 [2.000] 3.0482 [2.000] 3.0482 [2.000] 3.0482 [2.000] 4.4049 [2.000] -[kpt 0 14 7] 4.4049 [2.000] 4.4049 [2.000] 4.5376 [2.000] 4.5376 [2.000] 4.5376 [2.000] -[kpt 0 14 8] 4.8940 [2.000] 4.8940 [2.000] 4.8940 [2.000] 4.8940 [2.000] 4.8940 [2.000] -[kpt 0 14 9] 4.8940 [2.000] 4.9748 [2.000] 4.9748 [2.000] 4.9748 [2.000] 4.9748 [2.000] -[kpt 0 14 10] 4.9748 [2.000] 4.9748 [2.000] 5.6030 [2.000] 5.6030 [2.000] 5.6764 [2.000] -[kpt 0 14 11] 5.6764 [2.000] 5.6764 [2.000] 5.8982 [2.000] 5.8982 [2.000] 5.8982 [2.000] -[kpt 0 14 12] 5.8982 [2.000] 6.1565 [2.000] 6.2099 [2.000] 6.2099 [2.000] 9.5180 [0.000] -[kpt 0 14 13] 11.0175 [0.000] 11.0175 [0.000] 11.0175 [0.000] 11.0175 [0.000] 11.0175 [0.000] -[kpt 0 14 14] 11.0175 [0.000] 11.5789 [0.000] 11.5789 [0.000] 11.5789 [0.000] 11.6716 [0.000] -[kpt 0 14 15] 11.6716 [0.000] 11.6716 [0.000] 11.8429 [0.000] 11.8429 [0.000] 12.0916 [0.000] +[kpt 0 14 0] -8.3464 [2.000] -7.5745 [2.000] -7.5745 [2.000] -6.5747 [2.000] -6.5747 [2.000] +[kpt 0 14 1] -6.5747 [2.000] -6.5047 [2.000] -6.2601 [2.000] -6.2601 [2.000] -6.2601 [2.000] +[kpt 0 14 2] -6.2601 [2.000] -6.2601 [2.000] -6.2601 [2.000] -5.9768 [2.000] -5.9768 [2.000] +[kpt 0 14 3] -5.9768 [2.000] 0.5136 [2.000] 0.9839 [2.000] 0.9839 [2.000] 0.9839 [2.000] +[kpt 0 14 4] 0.9839 [2.000] 0.9839 [2.000] 0.9839 [2.000] 1.1099 [2.000] 1.1099 [2.000] +[kpt 0 14 5] 1.1099 [2.000] 2.2453 [2.000] 2.2453 [2.000] 2.2453 [2.000] 2.9347 [2.000] +[kpt 0 14 6] 2.9347 [2.000] 3.0483 [2.000] 3.0483 [2.000] 3.0483 [2.000] 4.4046 [2.000] +[kpt 0 14 7] 4.4046 [2.000] 4.4046 [2.000] 4.5378 [2.000] 4.5378 [2.000] 4.5378 [2.000] +[kpt 0 14 8] 4.8941 [2.000] 4.8941 [2.000] 4.8941 [2.000] 4.8941 [2.000] 4.8941 [2.000] +[kpt 0 14 9] 4.8941 [2.000] 4.9745 [2.000] 4.9745 [2.000] 4.9745 [2.000] 4.9745 [2.000] +[kpt 0 14 10] 4.9745 [2.000] 4.9745 [2.000] 5.6026 [2.000] 5.6026 [2.000] 5.6760 [2.000] +[kpt 0 14 11] 5.6760 [2.000] 5.6761 [2.000] 5.8978 [2.000] 5.8978 [2.000] 5.8978 [2.000] +[kpt 0 14 12] 5.8978 [2.000] 6.1566 [2.000] 6.2095 [2.000] 6.2095 [2.000] 9.5183 [0.000] +[kpt 0 14 13] 11.0174 [0.000] 11.0174 [0.000] 11.0174 [0.000] 11.0174 [0.000] 11.0175 [0.000] +[kpt 0 14 14] 11.0175 [0.000] 11.5788 [0.000] 11.5789 [0.000] 11.5789 [0.000] 11.6715 [0.000] +[kpt 0 14 15] 11.6715 [0.000] 11.6715 [0.000] 11.8430 [0.000] 11.8430 [0.000] 12.0917 [0.000] Total charge in supercell = 128.00000000 - volume and energy per atom = 11.58457564 -183.66450406 eV + volume and energy per atom = 11.58457564 -183.66657385 eV - Vdd took 0.000286 seconds + Vdd took 0.000217 seconds WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 24 files = 2.5 Mb -WriteData: writing took 0.0 seconds, writing speed 91.383 Mbps -WriteRestart: writing took 0.0 seconds +WriteData: total size of each of the 16 files = 3.7 Mb +WriteData: writing took 0.1 seconds, writing speed 71.945 Mbps +WriteRestart: writing took 0.1 seconds @@ -583,177 +589,184 @@ WriteRestart: writing took 0.0 seconds Charge analysis using: Voronoi Deformation Density @ION Ion Species X Y Z Charge FX FY FZ Movable -@ION 1 Al 3.3258500 8.7280927 18.8237441 0.497 0.0000002 0.0000001 0.0087417 1 1 1 -@ION 2 Al 3.3258500 5.2368556 13.8863686 0.497 -0.0000003 0.0000002 0.0087435 1 1 1 -@ION 3 Al 0.3023500 3.4912371 18.8237441 0.497 0.0000002 0.0000001 0.0087417 1 1 1 -@ION 4 Al 0.3023500 0.0000000 13.8863686 0.497 -0.0000003 0.0000002 0.0087435 1 1 1 -@ION 5 Al -2.7211500 8.7280927 18.8237441 0.497 0.0000002 0.0000001 0.0087417 1 1 1 -@ION 6 Al -2.7211500 5.2368556 13.8863686 0.497 -0.0000003 0.0000002 0.0087435 1 1 1 -@ION 7 Al 6.3493500 3.4912371 18.8237441 0.497 0.0000002 0.0000001 0.0087417 1 1 1 -@ION 8 Al 6.3493500 0.0000000 13.8863686 0.497 -0.0000003 0.0000002 0.0087435 1 1 1 -@ION 9 Al 3.3258500 8.7280927 8.9489931 0.497 0.0000002 0.0000001 0.0087424 1 1 1 -@ION 10 Al 3.3258500 5.2368556 4.0116176 0.497 -0.0000003 0.0000002 0.0087407 1 1 1 -@ION 11 Al 0.3023500 3.4912371 8.9489931 0.497 0.0000002 0.0000001 0.0087424 1 1 1 -@ION 12 Al 0.3023500 0.0000000 4.0116176 0.497 -0.0000003 0.0000002 0.0087408 1 1 1 -@ION 13 Al -2.7211500 8.7280927 8.9489931 0.497 0.0000002 0.0000001 0.0087424 1 1 1 -@ION 14 Al -2.7211500 5.2368556 4.0116176 0.497 -0.0000003 0.0000002 0.0087407 1 1 1 -@ION 15 Al 6.3493500 3.4912371 8.9489931 0.497 0.0000002 0.0000001 0.0087424 1 1 1 -@ION 16 Al 6.3493500 0.0000000 4.0116176 0.497 -0.0000003 0.0000002 0.0087408 1 1 1 -@ION 17 N 3.3258500 8.7280927 15.1207125 -0.497 -0.0000005 0.0000001 -0.0087402 1 1 1 -@ION 18 N 3.3258500 5.2368556 10.1833370 -0.497 0.0000006 -0.0000004 -0.0087412 1 1 1 -@ION 19 N 0.3023500 3.4912371 15.1207125 -0.497 -0.0000005 0.0000002 -0.0087403 1 1 1 -@ION 20 N 0.3023500 0.0000000 10.1833370 -0.497 0.0000005 -0.0000005 -0.0087413 1 1 1 -@ION 21 N -2.7211500 8.7280927 15.1207125 -0.497 -0.0000005 0.0000001 -0.0087402 1 1 1 -@ION 22 N -2.7211500 5.2368556 10.1833370 -0.497 0.0000006 -0.0000004 -0.0087412 1 1 1 -@ION 23 N 6.3493500 3.4912371 15.1207125 -0.497 -0.0000005 0.0000002 -0.0087403 1 1 1 -@ION 24 N 6.3493500 0.0000000 10.1833370 -0.497 0.0000005 -0.0000005 -0.0087413 1 1 1 -@ION 25 N 3.3258500 8.7280927 5.2459615 -0.497 -0.0000005 0.0000001 -0.0087437 1 1 1 -@ION 26 N 3.3258500 5.2368556 0.3085860 -0.497 0.0000006 -0.0000004 -0.0087430 1 1 1 -@ION 27 N 0.3023500 3.4912371 5.2459615 -0.497 -0.0000005 0.0000002 -0.0087438 1 1 1 -@ION 28 N 0.3023500 0.0000000 0.3085860 -0.497 0.0000006 -0.0000005 -0.0087431 1 1 1 -@ION 29 N -2.7211500 8.7280927 5.2459615 -0.497 -0.0000005 0.0000001 -0.0087437 1 1 1 -@ION 30 N -2.7211500 5.2368556 0.3085860 -0.497 0.0000006 -0.0000004 -0.0087430 1 1 1 -@ION 31 N 6.3493500 3.4912371 5.2459615 -0.497 -0.0000005 0.0000002 -0.0087438 1 1 1 -@ION 32 N 6.3493500 0.0000000 0.3085860 -0.497 0.0000006 -0.0000005 -0.0087431 1 1 1 - - mean FX = 0.00000037 Ha/a0 - mean FY = 0.00000022 Ha/a0 - mean FZ = 0.00874207 Ha/a0 - - max FX = 0.00000057 Ha/a0 (ion 26) - max FY = 0.00000047 Ha/a0 (ion 32) - max FZ = 0.00874378 Ha/a0 (ion 31) - max F[x,y,z] = 0.00874378 Ha/a0 - max |F| = 0.00874378 Ha/a0 (ion 31) +@ION 1 Al 3.3258500 8.7280927 18.8237441 0.536 -0.0000001 0.0000002 0.0085359 1 1 1 +@ION 2 Al 3.3258500 5.2368556 13.8863686 0.536 -0.0000001 -0.0000001 0.0085363 1 1 1 +@ION 3 Al 0.3023500 3.4912371 18.8237441 0.536 -0.0000001 0.0000001 0.0085359 1 1 1 +@ION 4 Al 0.3023500 0.0000000 13.8863686 0.536 -0.0000001 -0.0000001 0.0085362 1 1 1 +@ION 5 Al -2.7211500 8.7280927 18.8237441 0.536 -0.0000001 0.0000002 0.0085359 1 1 1 +@ION 6 Al -2.7211500 5.2368556 13.8863686 0.536 -0.0000001 -0.0000001 0.0085363 1 1 1 +@ION 7 Al 6.3493500 3.4912371 18.8237441 0.536 -0.0000001 0.0000001 0.0085359 1 1 1 +@ION 8 Al 6.3493500 0.0000000 13.8863686 0.536 -0.0000001 -0.0000001 0.0085362 1 1 1 +@ION 9 Al 3.3258500 8.7280927 8.9489931 0.536 -0.0000001 0.0000002 0.0085362 1 1 1 +@ION 10 Al 3.3258500 5.2368556 4.0116176 0.536 -0.0000001 -0.0000001 0.0085358 1 1 1 +@ION 11 Al 0.3023500 3.4912371 8.9489931 0.536 -0.0000001 0.0000001 0.0085362 1 1 1 +@ION 12 Al 0.3023500 0.0000000 4.0116176 0.536 -0.0000001 -0.0000001 0.0085358 1 1 1 +@ION 13 Al -2.7211500 8.7280927 8.9489931 0.536 -0.0000001 0.0000002 0.0085362 1 1 1 +@ION 14 Al -2.7211500 5.2368556 4.0116176 0.536 -0.0000001 -0.0000001 0.0085358 1 1 1 +@ION 15 Al 6.3493500 3.4912371 8.9489931 0.536 -0.0000001 0.0000001 0.0085362 1 1 1 +@ION 16 Al 6.3493500 0.0000000 4.0116176 0.536 -0.0000001 -0.0000001 0.0085358 1 1 1 +@ION 17 N 3.3258500 8.7280927 15.1207125 -0.237 -0.0000001 0.0000001 -0.0085360 1 1 1 +@ION 18 N 3.3258500 5.2368556 10.1833370 -0.237 0.0000002 -0.0000001 -0.0085360 1 1 1 +@ION 19 N 0.3023500 3.4912371 15.1207125 -0.237 -0.0000001 0.0000000 -0.0085360 1 1 1 +@ION 20 N 0.3023500 0.0000000 10.1833370 -0.237 0.0000002 -0.0000001 -0.0085362 1 1 1 +@ION 21 N -2.7211500 8.7280927 15.1207125 -0.237 -0.0000001 0.0000001 -0.0085360 1 1 1 +@ION 22 N -2.7211500 5.2368556 10.1833370 -0.237 0.0000002 -0.0000001 -0.0085360 1 1 1 +@ION 23 N 6.3493500 3.4912371 15.1207125 -0.237 -0.0000001 0.0000000 -0.0085360 1 1 1 +@ION 24 N 6.3493500 0.0000000 10.1833370 -0.237 0.0000002 -0.0000001 -0.0085362 1 1 1 +@ION 25 N 3.3258500 8.7280927 5.2459615 -0.237 -0.0000001 0.0000001 -0.0085360 1 1 1 +@ION 26 N 3.3258500 5.2368556 0.3085860 -0.237 0.0000002 -0.0000001 -0.0085360 1 1 1 +@ION 27 N 0.3023500 3.4912371 5.2459615 -0.237 -0.0000001 0.0000000 -0.0085360 1 1 1 +@ION 28 N 0.3023500 0.0000000 0.3085860 -0.237 0.0000002 -0.0000001 -0.0085362 1 1 1 +@ION 29 N -2.7211500 8.7280927 5.2459615 -0.237 -0.0000001 0.0000001 -0.0085360 1 1 1 +@ION 30 N -2.7211500 5.2368556 0.3085860 -0.237 0.0000002 -0.0000001 -0.0085360 1 1 1 +@ION 31 N 6.3493500 3.4912371 5.2459615 -0.237 -0.0000001 0.0000000 -0.0085360 1 1 1 +@ION 32 N 6.3493500 0.0000000 0.3085860 -0.237 0.0000002 -0.0000001 -0.0085362 1 1 1 + + mean FX = 0.00000010 Ha/a0 + mean FY = 0.00000010 Ha/a0 + mean FZ = 0.00853605 Ha/a0 + + max FX = 0.00000022 Ha/a0 (ion 20) + max FY = 0.00000020 Ha/a0 (ion 13) + max FZ = 0.00853627 Ha/a0 (ion 2) + max F[x,y,z] = 0.00853627 Ha/a0 + max |F| = 0.00853627 Ha/a0 (ion 2) WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 24 files = 2.5 Mb -WriteData: writing took 0.0 seconds, writing speed 90.687 Mbps -WriteRestart: writing took 0.0 seconds +WriteData: total size of each of the 16 files = 3.7 Mb +WriteData: writing took 0.1 seconds, writing speed 71.536 Mbps +WriteRestart: writing took 0.1 seconds --------TIMING INFORMATION FOR Processor owned the most atoms---------------- Total time Per SCF/step -1-TOTAL 14.55 1.04 +1-TOTAL 24.74 1.77 ----------------------------------------------------------------------------- - 1-TOTAL: Init 2.89 0.21 - 1-TOTAL: run 11.66 0.83 + 1-TOTAL: Init 3.29 0.24 + 1-TOTAL: run 21.45 1.53 --------------------------------------------------------------------------- - 1-TOTAL: run: Force 0.92 0.07 - 1-TOTAL: run: Scf steps 9.37 0.67 + 1-TOTAL: run: Force 1.12 0.08 + 1-TOTAL: run: Scf steps 19.96 1.43 -2-Force 0.92 0.07 +2-Force 1.12 0.08 ----------------------------------------------------------------------------- - 2-Force: core correction 0.16 0.01 - 2-Force: corrections 0.19 0.01 - 2-Force: ion-ion 0.13 0.01 - 2-Force: local 0.27 0.02 - 2-Force: non-local 0.18 0.01 - 2-Force: non-local-betaxpsi 0.05 0.00 + 2-Force: core correction 0.15 0.01 + 2-Force: corrections 0.18 0.01 + 2-Force: ion-ion 0.23 0.02 + 2-Force: local 0.30 0.02 + 2-Force: non-local 0.26 0.02 + 2-Force: non-local-betaxpsi 0.07 0.00 2-Force: non-local-get gamma 0.00 0.00 - 2-Force: non-local-nlforce_par_Q 0.10 0.01 + 2-Force: non-local-nlforce_par_Q 0.15 0.01 2-Force: non-local-nlforce_par_gamma 0.00 0.00 2-Force: non-local-nlforce_par_omega 0.00 0.00 2-Force: non-local-partial gamma 0.00 0.00 2-Force: non-local-veff grad 0.00 0.00 -2-Init 2.89 0.21 +2-Init 3.29 0.24 ----------------------------------------------------------------------------- - 2-Init: GetNewRho 0.05 0.00 - 2-Init: KpointClass 0.55 0.04 - 2-Init: LcaoGetPsi 0.10 0.01 + 2-Init: GetNewRho 0.09 0.01 + 2-Init: KpointClass 0.39 0.03 + 2-Init: LcaoGetPsi 0.12 0.01 2-Init: LcaoGetRho 0.15 0.01 - 2-Init: ReinitIonicPotentials 1.46 0.10 - 2-Init: betaxpsi 0.03 0.00 + 2-Init: ReinitIonicPotentials 1.65 0.12 + 2-Init: betaxpsi 0.05 0.00 2-Init: exchange/correlation 0.04 0.00 - 2-Init: hartree 0.02 0.00 - 2-Init: normalization 0.01 0.00 - 2-Init: qfunct 0.05 0.00 - 2-Init: radial potentials 0.15 0.01 - 2-Init: subdiag 0.14 0.01 + 2-Init: hartree 0.03 0.00 + 2-Init: normalization 0.00 0.00 + 2-Init: qfunct 0.10 0.01 + 2-Init: radial potentials 0.20 0.01 + 2-Init: subdiag 0.29 0.02 2-Init: weights 0.01 0.00 -2-Scf steps 9.37 0.67 +2-Scf steps 19.96 1.43 ----------------------------------------------------------------------------- - 2-Scf steps: Davidson 4.54 0.32 - 2-Scf steps: GetNewRho 0.68 0.05 - 2-Scf steps: Hartree 0.33 0.02 - 2-Scf steps: MgridSubspace 2.62 0.19 - 2-Scf steps: MixRho 0.07 0.00 - 2-Scf steps: exchange/correlation 0.40 0.03 - -3-MgridSubspace 2.62 0.19 + 2-Scf steps: Davidson 10.98 0.78 + 2-Scf steps: GetNewRho 1.31 0.09 + 2-Scf steps: Hartree 0.40 0.03 + 2-Scf steps: MgridSubspace 5.45 0.39 + 2-Scf steps: MixRho 0.08 0.01 + 2-Scf steps: exchange/correlation 0.66 0.05 + +3-MgridSubspace 5.45 0.39 ----------------------------------------------------------------------------- - 3-MgridSubspace: AppNls 0.49 0.04 - 3-MgridSubspace: Beta x psi 0.19 0.01 - 3-MgridSubspace: Diagonalization 0.35 0.03 - 3-MgridSubspace: Mg_eig 1.57 0.11 + 3-MgridSubspace: AppNls 0.51 0.04 + 3-MgridSubspace: Beta x psi 0.44 0.03 + 3-MgridSubspace: Diagonalization 1.00 0.07 + 3-MgridSubspace: Mg_eig 0.00 0.00 -3-ReinitIonicPotentials 1.46 0.10 +3-ReinitIonicPotentials 1.65 0.12 ----------------------------------------------------------------------------- 3-ReinitIonicPotentials: GetNlop 0.01 0.00 - 3-ReinitIonicPotentials: GetWeight 0.17 0.01 - 3-ReinitIonicPotentials: get_QI 0.25 0.02 + 3-ReinitIonicPotentials: GetWeight 0.21 0.02 + 3-ReinitIonicPotentials: get_QI 0.38 0.03 3-ReinitIonicPotentials: get_qqq 0.94 0.07 - 3-ReinitIonicPotentials: init_nuc 0.09 0.01 + 3-ReinitIonicPotentials: init_nuc 0.10 0.01 -4-Diagonalization 0.49 0.04 +4-Diagonalization 1.29 0.09 ----------------------------------------------------------------------------- - 4-Diagonalization: AppNls 0.23 0.02 - 4-Diagonalization: Eigensolver 0.02 0.00 + 4-Diagonalization: ELPA/PDSYGVX/PZHEGVX 0.02 0.00 + 4-Diagonalization: Hpsi 0.84 0.06 4-Diagonalization: MPI_Bcast 0.00 0.00 - 4-Diagonalization: PDSYGVX/PZHEGVX 0.02 0.00 - 4-Diagonalization: Update orbitals 0.07 0.01 - 4-Diagonalization: apply operators 0.35 0.02 - 4-Diagonalization: distribute matrices. 0.00 0.00 - 4-Diagonalization: matrix setup/reduce 0.05 0.00 - 4-Diagonalization: scalapack 0.02 0.00 - -5-Functional 0.42 0.03 + 4-Diagonalization: Update orbitals 0.11 0.01 + --------------------------------------------------------------------------- + 4-Diagonalization: Update orbitals: gather 0.05 0.00 + 4-Diagonalization: Update orbitals: gemm 0.05 0.00 + 4-Diagonalization: matrix 0.31 0.02 + --------------------------------------------------------------------------- + 4-Diagonalization: matrix: Allreduce 0.17 0.01 + 4-Diagonalization: matrix: Gemm 0.13 0.01 + +5-Functional 0.69 0.05 ----------------------------------------------------------------------------- - 5-Functional: apply gradient 0.08 0.01 - 5-Functional: apply laplacian 0.02 0.00 - 5-Functional: libxc 0.21 0.01 - 5-Functional: vxc 0.42 0.03 - 5-Functional: vxc grad 0.35 0.02 - 5-Functional: vxc local 0.06 0.00 + 5-Functional: apply gradient 0.27 0.02 + 5-Functional: apply laplacian 0.03 0.00 + 5-Functional: libxc 0.20 0.01 + 5-Functional: vxc 0.68 0.05 + 5-Functional: vxc grad 0.52 0.04 + 5-Functional: vxc local 0.09 0.01 5-Functional: vxc nonlocal 0.00 0.00 -6-Davidson 4.54 0.32 +6-Davidson 10.98 0.78 ----------------------------------------------------------------------------- - 6-Davidson: Betaxpsi 0.49 0.04 - 6-Davidson: apply hamiltonian 1.78 0.13 - 6-Davidson: diagonalization 0.27 0.02 - 6-Davidson: generate residuals 0.37 0.03 - 6-Davidson: matrix setup/reduce 0.42 0.03 - 6-Davidson: normalization 0.03 0.00 - 6-Davidson: precondition 0.94 0.07 - 6-Davidson: rotate orbitals 0.18 0.01 - -AppNls 1.92 0.14 + 6-Davidson: Betaxpsi 1.13 0.08 + 6-Davidson: apply hamiltonian 3.76 0.27 + 6-Davidson: diagonalization 0.79 0.06 + 6-Davidson: generate residuals 0.42 0.03 + 6-Davidson: matrix setup/reduce 1.07 0.08 + 6-Davidson: normalization 0.23 0.02 + 6-Davidson: precondition 3.32 0.24 + 6-Davidson: rotate orbitals 0.15 0.01 + +AppNls 1.74 0.12 ----------------------------------------------------------------------------- AppNls: data_rearrange 0.01 0.00 --------------------------------------------------------------------------- AppNls: data_rearrange: alloc and zeros 0.00 0.00 AppNls: data_rearrange: dnm 0.00 0.00 - AppNls: data_rearrange: sint 0.01 0.00 - AppNls: ns 0.70 0.05 + AppNls: data_rearrange: sint 0.00 0.00 + AppNls: ns 0.72 0.05 AppNls: ns_work 0.01 0.00 - AppNls: nv 0.85 0.06 + AppNls: nv 0.83 0.06 AppNls: nv_work 0.01 0.00 -App_gradient 0.13 0.01 +App_gradient 0.35 0.02 + +Compute Hpsi 0.84 0.06 +----------------------------------------------------------------------------- + Compute Hpsi: AppNls 0.21 0.02 + Compute Hpsi: Threaded Apply H 0.63 0.04 -GlobalSums 0.11 0.01 +GlobalSums 0.16 0.01 -Init 2.34 0.17 +Init 2.90 0.21 Init Voronoi 0.17 0.01 -Mix rho 0.07 0.00 +Mix rho 0.08 0.01 ----------------------------------------------------------------------------- - Mix rho: Broyden 0.06 0.00 + Mix rho: Broyden 0.05 0.00 Mix rho: Linear 0.00 0.00 Orbital 0.00 0.00 @@ -761,9 +774,9 @@ Orbital 0.00 0.00 Orbital: phase and set 0.00 0.00 Orbital: proj cal 0.00 0.00 -VhPfft 0.32 0.02 +VhPfft 0.40 0.03 -Weight 0.00 0.00 +Weight 0.01 0.00 radial beta 0.10 0.01 @@ -771,10 +784,10 @@ radial beta 0.10 0.01 ------------------------- TIMING INFORMATION FOR THREADS ------------------- Min Max Avg -GlobalSums 0.13 0.13 0.13 +GlobalSums 1.13 1.13 0.57 ----------------------------------------------------------------------------- -Mg_eig 1.56 1.56 1.56 +Mg_eig 3.47 3.47 1.74 ----------------------------------------------------------------------------- - Mg_eig: apply hamiltonian 0.97 0.97 0.97 - Mg_eig: mgrid_solv 0.31 0.31 0.31 + Mg_eig: apply hamiltonian 1.72 1.72 0.86 + Mg_eig: mgrid_solv 0.91 0.91 0.46 diff --git a/tests/RMG/C60/input.ref.log b/tests/RMG/C60/input.ref.log index 27bec4e1b..9f56842b1 100644 --- a/tests/RMG/C60/input.ref.log +++ b/tests/RMG/C60/input.ref.log @@ -1,4 +1,4 @@ -RMG initialization ... 1 image(s) total, 1 per node. 24 MPI processes/image. Thread level 2. +RMG initialization ... 1 image(s) total, 1 per node. 16 MPI processes/image. Thread level 2. * * * * * * * * * * @@ -8,9 +8,9 @@ RMG initialization ... 1 image(s) total, 1 per node. 24 MPI processes/image. Thr -- A Real Space Multigrid Electronic structure code -- -- More information at www.rmgdft.org -- -Code Revision: v4.0.0_beta_1416_g833060f1 -Build Date: Nov 21 2022 17:21:43 -Start time: Wed Nov 23 08:11:44 2022 +Code Revision: 5.0.0_beta1_135_ga9bc109b +Build Date: Mar 29 2023 18:32:46 +Start time: Wed Mar 29 18:34:34 2023 NOTICE: RMG internal pseudopotentials have switched to ONCVP from Ultrasoft. You can revert to Ultrasoft by @@ -31,15 +31,15 @@ Run Setup System charge: Neutral Processor Topology - Total PEs: 24 - X direction: 6 + Total PEs: 16 + X direction: 4 Y direction: 2 Z direction: 2 - MG Threads/PE: 1 - OMP Threads/PE: 1 + MG Threads/PE: 2 + OMP Threads/PE: 2 Grid Points (Linear Anisotropy: 1.000) - X: Total: 48 Per PE: 8 Spacing:0.375 a0 + X: Total: 48 Per PE: 12 Spacing:0.375 a0 Y: Total: 48 Per PE: 24 Spacing:0.375 a0 Z: Total: 48 Per PE: 24 Spacing:0.375 a0 @@ -126,9 +126,9 @@ Pseudopotential generation information: Memory usage (Mbytes): Min Max Total - wave functions 20.35 20.35 488.40 - beta-functions 11.50 17.70 337.70 - q-functions 0.01 16.53 181.53 + wave functions 30.52 30.52 488.39 + beta-functions 22.12 25.66 378.68 + q-functions 0.40 20.92 181.53 @@ -259,7 +259,7 @@ Species X Y Z dX dY dZ C 8.7920 5.4412 4.2502 0.0000 0.0000 0.0000 C 7.8269 6.1352 3.5281 0.0000 0.0000 0.0000 -Diagonalization using scalapack for step=0 count=1 +Diagonalization using scalapack for step=0 count=0 @@ -318,355 +318,361 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 Charge density mixing: Linear with a constant of 0.70 -Diagonalization using scalapack for step=0 count=2 +Diagonalization using scalapack for step=0 count=1 -FERMI ENERGY = -1.76682322 eV -@@ EIGENVALUE SUM = -94.090472 Ha +FERMI ENERGY = -1.77598651 eV +@@ EIGENVALUE SUM = -94.163492 Ha @@ ION_ION = -619.580013 Ha @@ ELECTROSTATIC = 344.684421 Ha @@ VXC = -132.121356 Ha @@ EXC = -104.469635 Ha -@@ TOTAL ENERGY = -341.334342 Ha +@@ TOTAL ENERGY = -341.407363 Ha @@ estimated error = **************** Charge density mixing: Linear with a constant of 0.70 + + write_data: Opening output file 'Waves/wave.out.restart' failed + Trying to create subdirectory in case it does not exist + + Creating directory Waves successfully + WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 24 files = 1.7 Mb -WriteData: writing took 0.0 seconds, writing speed 88.794 Mbps +WriteData: total size of each of the 16 files = 2.4 Mb +WriteData: writing took 0.0 seconds, writing speed 67.597 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 0 0] -21.8249 [2.000] -21.2535 [2.000] -21.2126 [2.000] -21.2009 [2.000] -20.3760 [2.000] -[kpt 0 0 1] -20.3481 [2.000] -20.2712 [2.000] -20.2683 [2.000] -20.2336 [2.000] -19.2702 [2.000] -[kpt 0 0 2] -19.2595 [2.000] -19.2011 [2.000] -18.3547 [2.000] -18.3518 [2.000] -18.3375 [2.000] -[kpt 0 0 3] -18.2926 [2.000] -17.2064 [2.000] -17.0903 [2.000] -17.0876 [2.000] -17.0741 [2.000] -[kpt 0 0 4] -16.9971 [2.000] -16.6463 [2.000] -16.5893 [2.000] -16.5577 [2.000] -16.5138 [2.000] -[kpt 0 0 5] -15.1368 [2.000] -15.1246 [2.000] -15.0723 [2.000] -15.0573 [2.000] -15.0337 [2.000] -[kpt 0 0 6] -14.9593 [2.000] -14.9092 [2.000] -14.9088 [2.000] -13.8752 [2.000] -13.8639 [2.000] -[kpt 0 0 7] -13.8556 [2.000] -12.9390 [2.000] -12.8831 [2.000] -12.8384 [2.000] -12.8370 [2.000] -[kpt 0 0 8] -12.7761 [2.000] -12.6043 [2.000] -12.5982 [2.000] -12.5610 [2.000] -12.5045 [2.000] -[kpt 0 0 9] -11.1324 [2.000] -11.0952 [2.000] -11.0810 [2.000] -11.0323 [2.000] -10.4478 [2.000] -[kpt 0 0 10] -10.4138 [2.000] -10.3877 [2.000] -10.3653 [2.000] -10.3433 [2.000] -10.2399 [2.000] -[kpt 0 0 11] -10.1794 [2.000] -10.1717 [2.000] -9.5582 [2.000] -9.5471 [2.000] -9.5339 [2.000] -[kpt 0 0 12] -9.0809 [2.000] -8.8430 [2.000] -8.8032 [2.000] -8.7592 [2.000] -8.7590 [2.000] -[kpt 0 0 13] -8.4603 [2.000] -8.4315 [2.000] -8.4155 [2.000] -8.4004 [2.000] -8.3542 [2.000] -[kpt 0 0 14] -8.0538 [2.000] -8.0486 [2.000] -8.0060 [2.000] -7.9940 [2.000] -7.9869 [2.000] -[kpt 0 0 15] -7.9717 [2.000] -7.9346 [2.000] -7.8584 [2.000] -7.7675 [2.000] -7.7236 [2.000] -[kpt 0 0 16] -7.6970 [2.000] -7.6689 [2.000] -7.3386 [2.000] -7.3153 [2.000] -7.3089 [2.000] -[kpt 0 0 17] -7.2306 [2.000] -7.0616 [2.000] -7.0597 [2.000] -6.9920 [2.000] -6.2495 [2.000] -[kpt 0 0 18] -6.2183 [2.000] -6.2137 [2.000] -6.2105 [2.000] -6.1987 [2.000] -6.0538 [2.000] -[kpt 0 0 19] -5.9636 [2.000] -5.9417 [2.000] -5.9389 [2.000] -5.9033 [2.000] -5.8859 [2.000] -[kpt 0 0 20] -5.8678 [2.000] -5.6033 [2.000] -5.5522 [2.000] -5.5381 [2.000] -5.2635 [2.000] -[kpt 0 0 21] -5.1609 [2.000] -4.5042 [2.000] -4.1225 [2.000] -3.9982 [2.000] -3.8702 [2.000] -[kpt 0 0 22] -3.8490 [2.000] -3.7217 [2.000] -3.3923 [2.000] -3.3872 [2.000] -3.2846 [2.000] -[kpt 0 0 23] -2.8748 [2.000] -2.7654 [2.000] -2.7054 [2.000] -2.6333 [2.000] -2.2822 [2.000] -[kpt 0 0 24] -1.2514 [0.000] -0.9617 [0.000] -0.9058 [0.000] 0.1532 [0.000] 0.3988 [0.000] -[kpt 0 0 25] 0.6433 [0.000] 1.0290 [0.000] 1.1836 [0.000] 1.2208 [0.000] 1.2800 [0.000] -[kpt 0 0 26] 1.3110 [0.000] 1.4178 [0.000] 1.5497 [0.000] 1.8663 [0.000] 2.5944 [0.000] -[kpt 0 0 27] 2.7586 [0.000] 2.8570 [0.000] 2.9820 [0.000] - - - -Total charge in supercell = 240.10817105 - quench: [md: 0/100 scf: 0/20 step time: 0.59 scf time: 0.70 secs RMS[dV]: 1.14e-02 ] - - -average potential = 2.63e-16 - -Diagonalization using scalapack for step=1 count=3 - - -FERMI ENERGY = 0.54967737 eV -@@ EIGENVALUE SUM = -71.879436 Ha +[kpt 0 0 0] -21.8314 [2.000] -21.2574 [2.000] -21.2171 [2.000] -21.2053 [2.000] -20.3819 [2.000] +[kpt 0 0 1] -20.3545 [2.000] -20.2755 [2.000] -20.2728 [2.000] -20.2388 [2.000] -19.2743 [2.000] +[kpt 0 0 2] -19.2643 [2.000] -19.2066 [2.000] -18.3602 [2.000] -18.3571 [2.000] -18.3429 [2.000] +[kpt 0 0 3] -18.2991 [2.000] -17.2120 [2.000] -17.0951 [2.000] -17.0924 [2.000] -17.0799 [2.000] +[kpt 0 0 4] -17.0036 [2.000] -16.6518 [2.000] -16.5947 [2.000] -16.5627 [2.000] -16.5197 [2.000] +[kpt 0 0 5] -15.1447 [2.000] -15.1324 [2.000] -15.0806 [2.000] -15.0652 [2.000] -15.0416 [2.000] +[kpt 0 0 6] -14.9650 [2.000] -14.9158 [2.000] -14.9154 [2.000] -13.8828 [2.000] -13.8722 [2.000] +[kpt 0 0 7] -13.8640 [2.000] -12.9485 [2.000] -12.8917 [2.000] -12.8473 [2.000] -12.8461 [2.000] +[kpt 0 0 8] -12.7854 [2.000] -12.6101 [2.000] -12.6056 [2.000] -12.5713 [2.000] -12.5122 [2.000] +[kpt 0 0 9] -11.1419 [2.000] -11.1044 [2.000] -11.0906 [2.000] -11.0409 [2.000] -10.4558 [2.000] +[kpt 0 0 10] -10.4221 [2.000] -10.3965 [2.000] -10.3732 [2.000] -10.3513 [2.000] -10.2485 [2.000] +[kpt 0 0 11] -10.1876 [2.000] -10.1802 [2.000] -9.5686 [2.000] -9.5572 [2.000] -9.5441 [2.000] +[kpt 0 0 12] -9.0976 [2.000] -8.8515 [2.000] -8.8112 [2.000] -8.7685 [2.000] -8.7677 [2.000] +[kpt 0 0 13] -8.4693 [2.000] -8.4405 [2.000] -8.4242 [2.000] -8.4091 [2.000] -8.3628 [2.000] +[kpt 0 0 14] -8.0658 [2.000] -8.0573 [2.000] -8.0182 [2.000] -8.0028 [2.000] -7.9987 [2.000] +[kpt 0 0 15] -7.9798 [2.000] -7.9431 [2.000] -7.8700 [2.000] -7.7797 [2.000] -7.7324 [2.000] +[kpt 0 0 16] -7.7051 [2.000] -7.6765 [2.000] -7.3474 [2.000] -7.3240 [2.000] -7.3176 [2.000] +[kpt 0 0 17] -7.2395 [2.000] -7.0713 [2.000] -7.0693 [2.000] -7.0019 [2.000] -6.2586 [2.000] +[kpt 0 0 18] -6.2274 [2.000] -6.2225 [2.000] -6.2199 [2.000] -6.2072 [2.000] -6.0650 [2.000] +[kpt 0 0 19] -5.9721 [2.000] -5.9497 [2.000] -5.9478 [2.000] -5.9114 [2.000] -5.8944 [2.000] +[kpt 0 0 20] -5.8765 [2.000] -5.6138 [2.000] -5.5626 [2.000] -5.5482 [2.000] -5.2737 [2.000] +[kpt 0 0 21] -5.1711 [2.000] -4.5146 [2.000] -4.1327 [2.000] -4.0087 [2.000] -3.8795 [2.000] +[kpt 0 0 22] -3.8583 [2.000] -3.7309 [2.000] -3.4014 [2.000] -3.3965 [2.000] -3.2940 [2.000] +[kpt 0 0 23] -2.8837 [2.000] -2.7742 [2.000] -2.7144 [2.000] -2.6425 [2.000] -2.2915 [2.000] +[kpt 0 0 24] -1.2604 [0.000] -0.9710 [0.000] -0.9147 [0.000] 0.1449 [0.000] 0.3898 [0.000] +[kpt 0 0 25] 0.6342 [0.000] 1.0174 [0.000] 1.1713 [0.000] 1.2093 [0.000] 1.2690 [0.000] +[kpt 0 0 26] 1.2996 [0.000] 1.4060 [0.000] 1.5377 [0.000] 1.8552 [0.000] 2.5832 [0.000] +[kpt 0 0 27] 2.7476 [0.000] 2.8466 [0.000] 2.9712 [0.000] + + + +Total charge in supercell = 240.10890882 + quench: [md: 0/100 scf: 0/20 step time: 1.35 scf time: 1.46 secs RMS[dV]: 1.14e-02 ] + + +average potential = 1.64e-16 + +Diagonalization using scalapack for step=1 count=2 + + +FERMI ENERGY = 0.58088722 eV +@@ EIGENVALUE SUM = -71.570348 Ha @@ ION_ION = -619.580013 Ha -@@ ELECTROSTATIC = 318.717802 Ha -@@ VXC = -136.590590 Ha -@@ EXC = -108.021476 Ha -@@ TOTAL ENERGY = -344.172532 Ha -@@ estimated error = 1.56e+00 Ha +@@ ELECTROSTATIC = 318.373520 Ha +@@ VXC = -136.640748 Ha +@@ EXC = -108.061056 Ha +@@ TOTAL ENERGY = -344.197148 Ha +@@ estimated error = 1.60e+00 Ha Charge density mixing: Linear with a constant of 0.70 - quench: [md: 0/100 scf: 1/20 step time: 0.59 scf time: 1.29 secs RMS[dV]: 4.44e-02 ] + quench: [md: 0/100 scf: 1/20 step time: 1.75 scf time: 3.21 secs RMS[dV]: 4.51e-02 ] -average potential = 4.11e-17 +average potential = -2.26e-16 -Diagonalization using scalapack for step=2 count=4 +Diagonalization using scalapack for step=2 count=3 -FERMI ENERGY = 0.86416308 eV -@@ EIGENVALUE SUM = -68.443096 Ha +FERMI ENERGY = 0.86978070 eV +@@ EIGENVALUE SUM = -68.377156 Ha @@ ION_ION = -619.580013 Ha -@@ ELECTROSTATIC = 315.197774 Ha -@@ VXC = -137.819251 Ha -@@ EXC = -108.996006 Ha -@@ TOTAL ENERGY = -344.002090 Ha -@@ estimated error = 1.35e-01 Ha +@@ ELECTROSTATIC = 315.135834 Ha +@@ VXC = -137.829697 Ha +@@ EXC = -109.004214 Ha +@@ TOTAL ENERGY = -343.995852 Ha +@@ estimated error = 1.32e-01 Ha Charge density mixing: Linear with a constant of 0.70 - quench: [md: 0/100 scf: 2/20 step time: 0.59 scf time: 1.88 secs RMS[dV]: 1.34e-02 ] + quench: [md: 0/100 scf: 2/20 step time: 1.42 scf time: 4.63 secs RMS[dV]: 1.35e-02 ] -average potential = -2.30e-16 +average potential = 3.95e-16 -Diagonalization using scalapack for step=3 count=5 +Diagonalization using scalapack for step=3 count=4 -FERMI ENERGY = 0.80678947 eV -@@ EIGENVALUE SUM = -68.838810 Ha +FERMI ENERGY = 0.80061278 eV +@@ EIGENVALUE SUM = -68.903352 Ha @@ ION_ION = -619.580013 Ha -@@ ELECTROSTATIC = 315.721595 Ha -@@ VXC = -137.903308 Ha -@@ EXC = -109.061033 Ha -@@ TOTAL ENERGY = -343.854951 Ha -@@ estimated error = 7.23e-03 Ha +@@ ELECTROSTATIC = 315.795711 Ha +@@ VXC = -137.895880 Ha +@@ EXC = -109.055166 Ha +@@ TOTAL ENERGY = -343.846939 Ha +@@ estimated error = 7.72e-03 Ha Charge density mixing: Linear with a constant of 0.70 - quench: [md: 0/100 scf: 3/20 step time: 0.59 scf time: 2.46 secs RMS[dV]: 3.53e-03 ] + quench: [md: 0/100 scf: 3/20 step time: 1.24 scf time: 5.86 secs RMS[dV]: 3.71e-03 ] -average potential = -4.11e-17 +average potential = 1.64e-17 Davidson converged in 3 steps -FERMI ENERGY = 0.79986962 eV -@@ EIGENVALUE SUM = -68.835972 Ha +FERMI ENERGY = 0.79651110 eV +@@ EIGENVALUE SUM = -68.863339 Ha @@ ION_ION = -619.580013 Ha -@@ ELECTROSTATIC = 315.732920 Ha -@@ VXC = -137.863327 Ha -@@ EXC = -109.027742 Ha -@@ TOTAL ENERGY = -343.847478 Ha -@@ estimated error = 1.55e-03 Ha +@@ ELECTROSTATIC = 315.761169 Ha +@@ VXC = -137.859113 Ha +@@ EXC = -109.024402 Ha +@@ TOTAL ENERGY = -343.847472 Ha +@@ estimated error = 1.72e-03 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 4/20 step time: 0.61 scf time: 3.08 secs RMS[dV]: 1.85e-03 ] + quench: [md: 0/100 scf: 4/20 step time: 1.67 scf time: 7.53 secs RMS[dV]: 1.99e-03 ] -average potential = 9.87e-17 -Davidson converged in 2 steps +average potential = -2.38e-16 +Davidson converged in 4 steps -FERMI ENERGY = 0.79318345 eV -@@ EIGENVALUE SUM = -68.981377 Ha +FERMI ENERGY = 0.79362718 eV +@@ EIGENVALUE SUM = -69.030069 Ha @@ ION_ION = -619.580013 Ha -@@ ELECTROSTATIC = 315.885118 Ha -@@ VXC = -137.828942 Ha -@@ EXC = -109.000062 Ha -@@ TOTAL ENERGY = -343.847391 Ha -@@ estimated error = 3.65e-04 Ha +@@ ELECTROSTATIC = 315.936258 Ha +@@ VXC = -137.816033 Ha +@@ EXC = -108.989653 Ha +@@ TOTAL ENERGY = -343.847444 Ha +@@ estimated error = 3.64e-04 Ha Charge density mixing: Broyden KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 5 0] -18.8600 [2.000] -18.2831 [2.000] -18.2430 [2.000] -18.2392 [2.000] -17.4390 [2.000] -[kpt 0 5 1] -17.4056 [2.000] -17.3128 [2.000] -17.2909 [2.000] -17.2756 [2.000] -16.2860 [2.000] -[kpt 0 5 2] -16.2720 [2.000] -16.2217 [2.000] -15.4592 [2.000] -15.4584 [2.000] -15.4255 [2.000] -[kpt 0 5 3] -15.3843 [2.000] -14.3073 [2.000] -14.1658 [2.000] -14.1583 [2.000] -14.1517 [2.000] -[kpt 0 5 4] -14.0417 [2.000] -13.7712 [2.000] -13.6994 [2.000] -13.6689 [2.000] -13.6024 [2.000] -[kpt 0 5 5] -12.2536 [2.000] -12.2292 [2.000] -12.1792 [2.000] -12.1692 [2.000] -12.1024 [2.000] -[kpt 0 5 6] -12.0373 [2.000] -11.9660 [2.000] -11.9484 [2.000] -10.9395 [2.000] -10.9199 [2.000] -[kpt 0 5 7] -10.9006 [2.000] -10.0290 [2.000] -9.9827 [2.000] -9.9264 [2.000] -9.9064 [2.000] -[kpt 0 5 8] -9.8103 [2.000] -9.7277 [2.000] -9.7020 [2.000] -9.5979 [2.000] -9.4376 [2.000] -[kpt 0 5 9] -8.2431 [2.000] -8.2059 [2.000] -8.1953 [2.000] -8.1078 [2.000] -7.5375 [2.000] -[kpt 0 5 10] -7.4864 [2.000] -7.4596 [2.000] -7.4350 [2.000] -7.3930 [2.000] -7.2177 [2.000] -[kpt 0 5 11] -7.1456 [2.000] -7.1347 [2.000] -6.9279 [2.000] -6.5681 [2.000] -6.5603 [2.000] -[kpt 0 5 12] -6.5473 [2.000] -5.9149 [2.000] -5.8734 [2.000] -5.8427 [2.000] -5.8132 [2.000] -[kpt 0 5 13] -5.7133 [2.000] -5.6613 [2.000] -5.6610 [2.000] -5.6106 [2.000] -5.5400 [2.000] -[kpt 0 5 14] -5.3765 [2.000] -5.3376 [2.000] -5.3335 [2.000] -5.2931 [2.000] -5.2746 [2.000] -[kpt 0 5 15] -4.9907 [2.000] -4.9564 [2.000] -4.9273 [2.000] -4.8808 [2.000] -4.7668 [2.000] -[kpt 0 5 16] -4.7001 [2.000] -4.6778 [2.000] -4.6380 [2.000] -4.6323 [2.000] -4.5871 [2.000] -[kpt 0 5 17] -4.2432 [2.000] -4.2052 [2.000] -4.1865 [2.000] -4.1182 [2.000] -3.6594 [2.000] -[kpt 0 5 18] -3.4718 [2.000] -3.2024 [2.000] -3.1879 [2.000] -3.1809 [2.000] -3.1493 [2.000] -[kpt 0 5 19] -3.1343 [2.000] -3.1118 [2.000] -3.1049 [2.000] -3.0425 [2.000] -2.8763 [2.000] -[kpt 0 5 20] -2.8672 [2.000] -2.8384 [2.000] -2.8167 [2.000] -2.7768 [2.000] -2.7402 [2.000] -[kpt 0 5 21] -2.6658 [2.000] -2.0348 [2.000] -1.6777 [2.000] -1.5704 [2.000] -1.3703 [2.000] -[kpt 0 5 22] -1.3448 [2.000] -1.1988 [2.000] -0.7329 [2.000] -0.7180 [2.000] -0.6215 [2.000] -[kpt 0 5 23] -0.3441 [2.000] -0.2101 [2.000] -0.1091 [2.000] -0.0528 [2.000] 0.3816 [2.000] -[kpt 0 5 24] 1.2047 [0.000] 1.5310 [0.000] 1.6576 [0.000] 2.7037 [0.000] 2.9990 [0.000] -[kpt 0 5 25] 3.2914 [0.000] 3.3277 [0.000] 3.4353 [0.000] 3.5378 [0.000] 3.6263 [0.000] -[kpt 0 5 26] 3.6751 [0.000] 3.6950 [0.000] 3.8904 [0.000] 4.3897 [0.000] 4.9896 [0.000] -[kpt 0 5 27] 5.1619 [0.000] 5.3289 [0.000] 5.4845 [0.000] +[kpt 0 5 0] -18.8651 [2.000] -18.2905 [2.000] -18.2511 [2.000] -18.2382 [2.000] -17.4520 [2.000] +[kpt 0 5 1] -17.4071 [2.000] -17.3201 [2.000] -17.2885 [2.000] -17.2815 [2.000] -16.2933 [2.000] +[kpt 0 5 2] -16.2709 [2.000] -16.2330 [2.000] -15.4655 [2.000] -15.4639 [2.000] -15.4274 [2.000] +[kpt 0 5 3] -15.3912 [2.000] -14.3148 [2.000] -14.1701 [2.000] -14.1625 [2.000] -14.1566 [2.000] +[kpt 0 5 4] -14.0477 [2.000] -13.7764 [2.000] -13.7072 [2.000] -13.6747 [2.000] -13.6073 [2.000] +[kpt 0 5 5] -12.2637 [2.000] -12.2372 [2.000] -12.1826 [2.000] -12.1787 [2.000] -12.1008 [2.000] +[kpt 0 5 6] -12.0432 [2.000] -11.9723 [2.000] -11.9545 [2.000] -10.9443 [2.000] -10.9252 [2.000] +[kpt 0 5 7] -10.9081 [2.000] -10.0328 [2.000] -9.9931 [2.000] -9.9352 [2.000] -9.9144 [2.000] +[kpt 0 5 8] -9.8135 [2.000] -9.7291 [2.000] -9.7105 [2.000] -9.6052 [2.000] -9.4431 [2.000] +[kpt 0 5 9] -8.2490 [2.000] -8.2121 [2.000] -8.2059 [2.000] -8.1100 [2.000] -7.5460 [2.000] +[kpt 0 5 10] -7.4947 [2.000] -7.4673 [2.000] -7.4399 [2.000] -7.3981 [2.000] -7.2219 [2.000] +[kpt 0 5 11] -7.1567 [2.000] -7.1387 [2.000] -6.9312 [2.000] -6.5772 [2.000] -6.5649 [2.000] +[kpt 0 5 12] -6.5535 [2.000] -5.9212 [2.000] -5.8784 [2.000] -5.8505 [2.000] -5.8196 [2.000] +[kpt 0 5 13] -5.7196 [2.000] -5.6642 [2.000] -5.6596 [2.000] -5.6169 [2.000] -5.5424 [2.000] +[kpt 0 5 14] -5.3850 [2.000] -5.3444 [2.000] -5.3381 [2.000] -5.2957 [2.000] -5.2851 [2.000] +[kpt 0 5 15] -4.9975 [2.000] -4.9645 [2.000] -4.9340 [2.000] -4.8877 [2.000] -4.7728 [2.000] +[kpt 0 5 16] -4.7053 [2.000] -4.6850 [2.000] -4.6444 [2.000] -4.6286 [2.000] -4.5925 [2.000] +[kpt 0 5 17] -4.2548 [2.000] -4.2136 [2.000] -4.1866 [2.000] -4.1261 [2.000] -3.6641 [2.000] +[kpt 0 5 18] -3.4725 [2.000] -3.2122 [2.000] -3.1908 [2.000] -3.1848 [2.000] -3.1524 [2.000] +[kpt 0 5 19] -3.1457 [2.000] -3.1160 [2.000] -3.1121 [2.000] -3.0523 [2.000] -2.8861 [2.000] +[kpt 0 5 20] -2.8728 [2.000] -2.8472 [2.000] -2.8228 [2.000] -2.7794 [2.000] -2.7433 [2.000] +[kpt 0 5 21] -2.6684 [2.000] -2.0353 [2.000] -1.6826 [2.000] -1.5707 [2.000] -1.3756 [2.000] +[kpt 0 5 22] -1.3472 [2.000] -1.2006 [2.000] -0.7434 [2.000] -0.7181 [2.000] -0.6282 [2.000] +[kpt 0 5 23] -0.3510 [2.000] -0.2158 [2.000] -0.1099 [2.000] -0.0605 [2.000] 0.3850 [2.000] +[kpt 0 5 24] 1.2023 [0.000] 1.5287 [0.000] 1.6512 [0.000] 2.7022 [0.000] 2.9924 [0.000] +[kpt 0 5 25] 3.2840 [0.000] 3.3212 [0.000] 3.4351 [0.000] 3.5339 [0.000] 3.6182 [0.000] +[kpt 0 5 26] 3.6675 [0.000] 3.6878 [0.000] 3.8868 [0.000] 4.3901 [0.000] 4.9819 [0.000] +[kpt 0 5 27] 5.1566 [0.000] 5.3238 [0.000] 5.4813 [0.000] Total charge in supercell = 240.00000000 - quench: [md: 0/100 scf: 5/20 step time: 0.50 scf time: 3.58 secs RMS[dV]: 9.62e-04 ] + quench: [md: 0/100 scf: 5/20 step time: 1.87 scf time: 9.40 secs RMS[dV]: 8.09e-04 ] -average potential = -2.10e-16 -Davidson converged in 3 steps +average potential = 1.60e-16 +Davidson converged in 4 steps -FERMI ENERGY = 0.78661677 eV -@@ EIGENVALUE SUM = -69.000261 Ha +FERMI ENERGY = 0.78205755 eV +@@ EIGENVALUE SUM = -69.022821 Ha @@ ION_ION = -619.580013 Ha -@@ ELECTROSTATIC = 315.905009 Ha -@@ VXC = -137.823585 Ha -@@ EXC = -108.995703 Ha -@@ TOTAL ENERGY = -343.847382 Ha -@@ estimated error = 1.17e-04 Ha +@@ ELECTROSTATIC = 315.928622 Ha +@@ VXC = -137.818010 Ha +@@ EXC = -108.991205 Ha +@@ TOTAL ENERGY = -343.847407 Ha +@@ estimated error = 4.16e-04 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 6/20 step time: 0.56 scf time: 4.14 secs RMS[dV]: 8.01e-04 ] + quench: [md: 0/100 scf: 6/20 step time: 1.51 scf time: 10.91 secs RMS[dV]: 1.93e-03 ] -average potential = -2.14e-16 +average potential = -1.64e-17 Davidson converged in 2 steps -FERMI ENERGY = 0.78607879 eV -@@ EIGENVALUE SUM = -69.027241 Ha +FERMI ENERGY = 0.78510127 eV +@@ EIGENVALUE SUM = -69.032903 Ha @@ ION_ION = -619.580013 Ha -@@ ELECTROSTATIC = 315.932821 Ha -@@ VXC = -137.819203 Ha -@@ EXC = -108.992138 Ha -@@ TOTAL ENERGY = -343.847368 Ha -@@ estimated error = 8.05e-05 Ha +@@ ELECTROSTATIC = 315.938410 Ha +@@ VXC = -137.819491 Ha +@@ EXC = -108.992358 Ha +@@ TOTAL ENERGY = -343.847373 Ha +@@ estimated error = 2.32e-04 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 7/20 step time: 0.45 scf time: 4.59 secs RMS[dV]: 9.19e-04 ] + quench: [md: 0/100 scf: 7/20 step time: 1.01 scf time: 11.92 secs RMS[dV]: 1.78e-03 ] -average potential = 0.00e+00 +average potential = 9.05e-17 Davidson converged in 3 steps -FERMI ENERGY = 0.78622477 eV -@@ EIGENVALUE SUM = -69.027195 Ha +FERMI ENERGY = 0.78601382 eV +@@ EIGENVALUE SUM = -69.026666 Ha @@ ION_ION = -619.580013 Ha -@@ ELECTROSTATIC = 315.932792 Ha -@@ VXC = -137.819025 Ha -@@ EXC = -108.991977 Ha +@@ ELECTROSTATIC = 315.932068 Ha +@@ VXC = -137.819949 Ha +@@ EXC = -108.992707 Ha @@ TOTAL ENERGY = -343.847368 Ha -@@ estimated error = 6.71e-06 Ha +@@ estimated error = 2.98e-05 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 8/20 step time: 0.58 scf time: 5.17 secs RMS[dV]: 2.52e-04 ] + quench: [md: 0/100 scf: 8/20 step time: 1.25 scf time: 13.17 secs RMS[dV]: 5.26e-04 ] -average potential = 8.10e-16 +average potential = -4.98e-16 Davidson converged in 3 steps -FERMI ENERGY = 0.78651525 eV -@@ EIGENVALUE SUM = -69.025813 Ha +FERMI ENERGY = 0.78682179 eV +@@ EIGENVALUE SUM = -69.022907 Ha @@ ION_ION = -619.580013 Ha -@@ ELECTROSTATIC = 315.931321 Ha -@@ VXC = -137.819379 Ha -@@ EXC = -108.992243 Ha +@@ ELECTROSTATIC = 315.928283 Ha +@@ VXC = -137.820010 Ha +@@ EXC = -108.992742 Ha @@ TOTAL ENERGY = -343.847368 Ha -@@ estimated error = 1.26e-06 Ha +@@ estimated error = 2.23e-06 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 9/20 step time: 0.62 scf time: 5.79 secs RMS[dV]: 1.10e-04 ] + quench: [md: 0/100 scf: 9/20 step time: 1.56 scf time: 14.74 secs RMS[dV]: 1.38e-04 ] -average potential = 2.63e-16 +average potential = -3.00e-16 Davidson converged in 3 steps -FERMI ENERGY = 0.78619683 eV -@@ EIGENVALUE SUM = -69.026216 Ha +FERMI ENERGY = 0.78627538 eV +@@ EIGENVALUE SUM = -69.025315 Ha @@ ION_ION = -619.580013 Ha -@@ ELECTROSTATIC = 315.931679 Ha -@@ VXC = -137.819563 Ha -@@ EXC = -108.992382 Ha +@@ ELECTROSTATIC = 315.930727 Ha +@@ VXC = -137.819792 Ha +@@ EXC = -108.992560 Ha @@ TOTAL ENERGY = -343.847368 Ha -@@ estimated error = 2.52e-07 Ha +@@ estimated error = 5.09e-07 Ha Charge density mixing: Broyden KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 10 0] -18.8648 [2.000] -18.2886 [2.000] -18.2465 [2.000] -18.2458 [2.000] -17.4403 [2.000] -[kpt 0 10 1] -17.4107 [2.000] -17.3177 [2.000] -17.3057 [2.000] -17.2754 [2.000] -16.2870 [2.000] -[kpt 0 10 2] -16.2845 [2.000] -16.2229 [2.000] -15.4676 [2.000] -15.4634 [2.000] -15.4331 [2.000] -[kpt 0 10 3] -15.3850 [2.000] -14.3111 [2.000] -14.1731 [2.000] -14.1649 [2.000] -14.1573 [2.000] -[kpt 0 10 4] -14.0461 [2.000] -13.7768 [2.000] -13.7036 [2.000] -13.6743 [2.000] -13.6085 [2.000] -[kpt 0 10 5] -12.2568 [2.000] -12.2343 [2.000] -12.1860 [2.000] -12.1714 [2.000] -12.1148 [2.000] -[kpt 0 10 6] -12.0423 [2.000] -11.9698 [2.000] -11.9545 [2.000] -10.9457 [2.000] -10.9265 [2.000] -[kpt 0 10 7] -10.9046 [2.000] -10.0355 [2.000] -9.9864 [2.000] -9.9288 [2.000] -9.9130 [2.000] -[kpt 0 10 8] -9.8188 [2.000] -9.7373 [2.000] -9.7071 [2.000] -9.6005 [2.000] -9.4444 [2.000] -[kpt 0 10 9] -8.2488 [2.000] -8.2130 [2.000] -8.1962 [2.000] -8.1151 [2.000] -7.5423 [2.000] -[kpt 0 10 10] -7.4906 [2.000] -7.4637 [2.000] -7.4421 [2.000] -7.4010 [2.000] -7.2264 [2.000] -[kpt 0 10 11] -7.1482 [2.000] -7.1415 [2.000] -6.9298 [2.000] -6.5713 [2.000] -6.5670 [2.000] -[kpt 0 10 12] -6.5546 [2.000] -5.9197 [2.000] -5.8806 [2.000] -5.8463 [2.000] -5.8190 [2.000] -[kpt 0 10 13] -5.7137 [2.000] -5.6665 [2.000] -5.6646 [2.000] -5.6116 [2.000] -5.5448 [2.000] -[kpt 0 10 14] -5.3809 [2.000] -5.3466 [2.000] -5.3404 [2.000] -5.3002 [2.000] -5.2779 [2.000] -[kpt 0 10 15] -4.9966 [2.000] -4.9614 [2.000] -4.9336 [2.000] -4.8868 [2.000] -4.7721 [2.000] -[kpt 0 10 16] -4.7080 [2.000] -4.6826 [2.000] -4.6428 [2.000] -4.6397 [2.000] -4.5849 [2.000] -[kpt 0 10 17] -4.2483 [2.000] -4.2108 [2.000] -4.1999 [2.000] -4.1197 [2.000] -3.6589 [2.000] -[kpt 0 10 18] -3.4780 [2.000] -3.2072 [2.000] -3.1958 [2.000] -3.1857 [2.000] -3.1574 [2.000] -[kpt 0 10 19] -3.1356 [2.000] -3.1149 [2.000] -3.1127 [2.000] -3.0424 [2.000] -2.8828 [2.000] -[kpt 0 10 20] -2.8772 [2.000] -2.8418 [2.000] -2.8215 [2.000] -2.7832 [2.000] -2.7456 [2.000] -[kpt 0 10 21] -2.6677 [2.000] -2.0390 [2.000] -1.6816 [2.000] -1.5745 [2.000] -1.3720 [2.000] -[kpt 0 10 22] -1.3489 [2.000] -1.2052 [2.000] -0.7339 [2.000] -0.7255 [2.000] -0.6222 [2.000] -[kpt 0 10 23] -0.3446 [2.000] -0.2133 [2.000] -0.1143 [2.000] -0.0539 [2.000] 0.3727 [2.000] -[kpt 0 10 24] 1.1997 [0.000] 1.5262 [0.000] 1.6553 [0.000] 2.6978 [0.000] 2.9951 [0.000] -[kpt 0 10 25] 3.2903 [0.000] 3.3263 [0.000] 3.4281 [0.000] 3.5315 [0.000] 3.6263 [0.000] -[kpt 0 10 26] 3.6712 [0.000] 3.6932 [0.000] 3.8848 [0.000] 4.3813 [0.000] 4.9871 [0.000] -[kpt 0 10 27] 5.1555 [0.000] 5.3250 [0.000] 5.4788 [0.000] +[kpt 0 10 0] -18.8647 [2.000] -18.2884 [2.000] -18.2463 [2.000] -18.2457 [2.000] -17.4402 [2.000] +[kpt 0 10 1] -17.4107 [2.000] -17.3175 [2.000] -17.3055 [2.000] -17.2754 [2.000] -16.2869 [2.000] +[kpt 0 10 2] -16.2843 [2.000] -16.2229 [2.000] -15.4674 [2.000] -15.4632 [2.000] -15.4330 [2.000] +[kpt 0 10 3] -15.3849 [2.000] -14.3110 [2.000] -14.1729 [2.000] -14.1648 [2.000] -14.1572 [2.000] +[kpt 0 10 4] -14.0461 [2.000] -13.7767 [2.000] -13.7035 [2.000] -13.6742 [2.000] -13.6083 [2.000] +[kpt 0 10 5] -12.2567 [2.000] -12.2342 [2.000] -12.1859 [2.000] -12.1713 [2.000] -12.1146 [2.000] +[kpt 0 10 6] -12.0422 [2.000] -11.9697 [2.000] -11.9544 [2.000] -10.9456 [2.000] -10.9264 [2.000] +[kpt 0 10 7] -10.9045 [2.000] -10.0354 [2.000] -9.9863 [2.000] -9.9287 [2.000] -9.9129 [2.000] +[kpt 0 10 8] -9.8186 [2.000] -9.7371 [2.000] -9.7070 [2.000] -9.6005 [2.000] -9.4443 [2.000] +[kpt 0 10 9] -8.2486 [2.000] -8.2129 [2.000] -8.1962 [2.000] -8.1150 [2.000] -7.5422 [2.000] +[kpt 0 10 10] -7.4905 [2.000] -7.4636 [2.000] -7.4420 [2.000] -7.4008 [2.000] -7.2263 [2.000] +[kpt 0 10 11] -7.1481 [2.000] -7.1414 [2.000] -6.9297 [2.000] -6.5712 [2.000] -6.5669 [2.000] +[kpt 0 10 12] -6.5545 [2.000] -5.9196 [2.000] -5.8804 [2.000] -5.8462 [2.000] -5.8190 [2.000] +[kpt 0 10 13] -5.7137 [2.000] -5.6664 [2.000] -5.6645 [2.000] -5.6116 [2.000] -5.5448 [2.000] +[kpt 0 10 14] -5.3808 [2.000] -5.3464 [2.000] -5.3403 [2.000] -5.3001 [2.000] -5.2778 [2.000] +[kpt 0 10 15] -4.9965 [2.000] -4.9613 [2.000] -4.9335 [2.000] -4.8867 [2.000] -4.7720 [2.000] +[kpt 0 10 16] -4.7079 [2.000] -4.6825 [2.000] -4.6426 [2.000] -4.6396 [2.000] -4.5850 [2.000] +[kpt 0 10 17] -4.2482 [2.000] -4.2107 [2.000] -4.1997 [2.000] -4.1196 [2.000] -3.6590 [2.000] +[kpt 0 10 18] -3.4779 [2.000] -3.2070 [2.000] -3.1957 [2.000] -3.1856 [2.000] -3.1572 [2.000] +[kpt 0 10 19] -3.1355 [2.000] -3.1148 [2.000] -3.1126 [2.000] -3.0424 [2.000] -2.8827 [2.000] +[kpt 0 10 20] -2.8770 [2.000] -2.8417 [2.000] -2.8214 [2.000] -2.7831 [2.000] -2.7455 [2.000] +[kpt 0 10 21] -2.6676 [2.000] -2.0390 [2.000] -1.6816 [2.000] -1.5745 [2.000] -1.3720 [2.000] +[kpt 0 10 22] -1.3488 [2.000] -1.2051 [2.000] -0.7338 [2.000] -0.7254 [2.000] -0.6222 [2.000] +[kpt 0 10 23] -0.3446 [2.000] -0.2132 [2.000] -0.1142 [2.000] -0.0538 [2.000] 0.3728 [2.000] +[kpt 0 10 24] 1.1998 [0.000] 1.5263 [0.000] 1.6554 [0.000] 2.6979 [0.000] 2.9951 [0.000] +[kpt 0 10 25] 3.2903 [0.000] 3.3262 [0.000] 3.4281 [0.000] 3.5316 [0.000] 3.6264 [0.000] +[kpt 0 10 26] 3.6713 [0.000] 3.6932 [0.000] 3.8849 [0.000] 4.3814 [0.000] 4.9871 [0.000] +[kpt 0 10 27] 5.1554 [0.000] 5.3250 [0.000] 5.4785 [0.000] Total charge in supercell = 240.00000000 - quench: [md: 0/100 scf: 10/20 step time: 0.55 scf time: 6.34 secs RMS[dV]: 5.65e-05 ] + quench: [md: 0/100 scf: 10/20 step time: 1.21 scf time: 15.95 secs RMS[dV]: 8.18e-05 ] -average potential = -6.17e-17 +average potential = -1.03e-16 Davidson converged in 4 steps -FERMI ENERGY = 0.78635025 eV -@@ EIGENVALUE SUM = -69.025759 Ha +FERMI ENERGY = 0.78636629 eV +@@ EIGENVALUE SUM = -69.025817 Ha @@ ION_ION = -619.580013 Ha -@@ ELECTROSTATIC = 315.931175 Ha -@@ VXC = -137.819768 Ha -@@ EXC = -108.992539 Ha +@@ ELECTROSTATIC = 315.931230 Ha +@@ VXC = -137.819790 Ha +@@ EXC = -108.992558 Ha @@ TOTAL ENERGY = -343.847368 Ha -@@ estimated error = 4.16e-08 Ha +@@ estimated error = 7.06e-08 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 11/20 step time: 0.70 scf time: 7.04 secs RMS[dV]: 3.13e-05 ] + quench: [md: 0/100 scf: 11/20 step time: 1.99 scf time: 17.93 secs RMS[dV]: 2.38e-05 ] -average potential = 1.56e-16 +average potential = -1.52e-16 Davidson converged in 2 steps -FERMI ENERGY = 0.78627684 eV -@@ EIGENVALUE SUM = -69.025681 Ha +FERMI ENERGY = 0.78619624 eV +@@ EIGENVALUE SUM = -69.025777 Ha @@ ION_ION = -619.580013 Ha -@@ ELECTROSTATIC = 315.931089 Ha -@@ VXC = -137.819796 Ha -@@ EXC = -108.992560 Ha +@@ ELECTROSTATIC = 315.931186 Ha +@@ VXC = -137.819799 Ha +@@ EXC = -108.992563 Ha @@ TOTAL ENERGY = -343.847368 Ha -@@ estimated error = 4.92e-08 Ha +@@ estimated error = 8.24e-08 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 12/20 step time: 0.44 scf time: 7.48 secs RMS[dV]: 3.09e-05 ] + quench: [md: 0/100 scf: 12/20 step time: 1.07 scf time: 19.01 secs RMS[dV]: 3.73e-05 ] -average potential = 5.10e-16 -Davidson converged in 5 steps +average potential = -2.26e-16 +Davidson converged in 3 steps -FERMI ENERGY = 0.78627905 eV -@@ EIGENVALUE SUM = -69.025635 Ha +FERMI ENERGY = 0.78627312 eV +@@ EIGENVALUE SUM = -69.025776 Ha @@ ION_ION = -619.580013 Ha -@@ ELECTROSTATIC = 315.931039 Ha -@@ VXC = -137.819810 Ha -@@ EXC = -108.992571 Ha +@@ ELECTROSTATIC = 315.931183 Ha +@@ VXC = -137.819804 Ha +@@ EXC = -108.992567 Ha @@ TOTAL ENERGY = -343.847368 Ha -@@ estimated error = 1.15e-09 Ha +@@ estimated error = 2.45e-08 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 13/20 step time: 0.99 scf time: 8.47 secs RMS[dV]: 1.05e-05 ] + quench: [md: 0/100 scf: 13/20 step time: 1.15 scf time: 20.16 secs RMS[dV]: 1.92e-05 ] -average potential = 6.17e-17 -Davidson converged in 2 steps +average potential = 4.11e-18 +Davidson converged in 3 steps -FERMI ENERGY = 0.78628255 eV -@@ EIGENVALUE SUM = -69.025676 Ha +FERMI ENERGY = 0.78629406 eV +@@ EIGENVALUE SUM = -69.025604 Ha @@ ION_ION = -619.580013 Ha -@@ ELECTROSTATIC = 315.931081 Ha +@@ ELECTROSTATIC = 315.931010 Ha @@ VXC = -137.819810 Ha -@@ EXC = -108.992570 Ha +@@ EXC = -108.992571 Ha @@ TOTAL ENERGY = -343.847368 Ha -@@ estimated error = 1.13e-09 Ha +@@ estimated error = 3.61e-09 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 14/20 step time: 0.46 scf time: 8.92 secs RMS[dV]: 7.75e-06 ] + quench: [md: 0/100 scf: 14/20 step time: 1.41 scf time: 21.57 secs RMS[dV]: 8.47e-06 ] - Convergence criterion reached: Energy variation (2.22e-10) is lower than threshold (1.00e-09) + Convergence criterion reached: Energy variation (4.38e-10) is lower than threshold (1.00e-09) potential convergence has been achieved. stopping ... -[ 0 15 15 11 ] Quench.cpp: final total energy = -343.84736795 Ha +[ 0 15 15 24 ] Quench.cpp: final total energy = -343.84736795 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 @@ -674,11 +680,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 [kpt 0 15 0] -18.8648 [2.000] -18.2886 [2.000] -18.2463 [2.000] -18.2457 [2.000] -17.4403 [2.000] [kpt 0 15 1] -17.4106 [2.000] -17.3177 [2.000] -17.3057 [2.000] -17.2753 [2.000] -16.2870 [2.000] [kpt 0 15 2] -16.2845 [2.000] -16.2228 [2.000] -15.4675 [2.000] -15.4633 [2.000] -15.4331 [2.000] -[kpt 0 15 3] -15.3849 [2.000] -14.3110 [2.000] -14.1730 [2.000] -14.1649 [2.000] -14.1572 [2.000] +[kpt 0 15 3] -15.3848 [2.000] -14.3110 [2.000] -14.1730 [2.000] -14.1649 [2.000] -14.1572 [2.000] [kpt 0 15 4] -14.0460 [2.000] -13.7767 [2.000] -13.7035 [2.000] -13.6743 [2.000] -13.6084 [2.000] -[kpt 0 15 5] -12.2567 [2.000] -12.2343 [2.000] -12.1859 [2.000] -12.1713 [2.000] -12.1147 [2.000] +[kpt 0 15 5] -12.2567 [2.000] -12.2343 [2.000] -12.1858 [2.000] -12.1713 [2.000] -12.1147 [2.000] [kpt 0 15 6] -12.0422 [2.000] -11.9697 [2.000] -11.9544 [2.000] -10.9456 [2.000] -10.9264 [2.000] -[kpt 0 15 7] -10.9045 [2.000] -10.0354 [2.000] -9.9864 [2.000] -9.9287 [2.000] -9.9129 [2.000] +[kpt 0 15 7] -10.9045 [2.000] -10.0353 [2.000] -9.9864 [2.000] -9.9287 [2.000] -9.9129 [2.000] [kpt 0 15 8] -9.8187 [2.000] -9.7372 [2.000] -9.7071 [2.000] -9.6004 [2.000] -9.4443 [2.000] [kpt 0 15 9] -8.2487 [2.000] -8.2130 [2.000] -8.1962 [2.000] -8.1150 [2.000] -7.5423 [2.000] [kpt 0 15 10] -7.4905 [2.000] -7.4636 [2.000] -7.4420 [2.000] -7.4009 [2.000] -7.2264 [2.000] @@ -686,29 +692,29 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 [kpt 0 15 12] -6.5546 [2.000] -5.9196 [2.000] -5.8805 [2.000] -5.8462 [2.000] -5.8189 [2.000] [kpt 0 15 13] -5.7138 [2.000] -5.6664 [2.000] -5.6646 [2.000] -5.6115 [2.000] -5.5448 [2.000] [kpt 0 15 14] -5.3809 [2.000] -5.3465 [2.000] -5.3403 [2.000] -5.3001 [2.000] -5.2778 [2.000] -[kpt 0 15 15] -4.9965 [2.000] -4.9613 [2.000] -4.9336 [2.000] -4.8868 [2.000] -4.7720 [2.000] -[kpt 0 15 16] -4.7079 [2.000] -4.6825 [2.000] -4.6428 [2.000] -4.6398 [2.000] -4.5849 [2.000] +[kpt 0 15 15] -4.9965 [2.000] -4.9613 [2.000] -4.9336 [2.000] -4.8867 [2.000] -4.7720 [2.000] +[kpt 0 15 16] -4.7079 [2.000] -4.6825 [2.000] -4.6427 [2.000] -4.6398 [2.000] -4.5849 [2.000] [kpt 0 15 17] -4.2483 [2.000] -4.2107 [2.000] -4.1998 [2.000] -4.1195 [2.000] -3.6589 [2.000] [kpt 0 15 18] -3.4780 [2.000] -3.2071 [2.000] -3.1957 [2.000] -3.1857 [2.000] -3.1573 [2.000] [kpt 0 15 19] -3.1355 [2.000] -3.1149 [2.000] -3.1127 [2.000] -3.0424 [2.000] -2.8828 [2.000] -[kpt 0 15 20] -2.8771 [2.000] -2.8418 [2.000] -2.8213 [2.000] -2.7830 [2.000] -2.7457 [2.000] -[kpt 0 15 21] -2.6676 [2.000] -2.0389 [2.000] -1.6817 [2.000] -1.5744 [2.000] -1.3720 [2.000] -[kpt 0 15 22] -1.3489 [2.000] -1.2052 [2.000] -0.7339 [2.000] -0.7255 [2.000] -0.6221 [2.000] +[kpt 0 15 20] -2.8771 [2.000] -2.8417 [2.000] -2.8213 [2.000] -2.7830 [2.000] -2.7457 [2.000] +[kpt 0 15 21] -2.6675 [2.000] -2.0389 [2.000] -1.6817 [2.000] -1.5744 [2.000] -1.3720 [2.000] +[kpt 0 15 22] -1.3489 [2.000] -1.2052 [2.000] -0.7339 [2.000] -0.7256 [2.000] -0.6221 [2.000] [kpt 0 15 23] -0.3446 [2.000] -0.2133 [2.000] -0.1142 [2.000] -0.0539 [2.000] 0.3728 [2.000] [kpt 0 15 24] 1.1998 [0.000] 1.5262 [0.000] 1.6553 [0.000] 2.6978 [0.000] 2.9950 [0.000] -[kpt 0 15 25] 3.2903 [0.000] 3.3264 [0.000] 3.4281 [0.000] 3.5314 [0.000] 3.6263 [0.000] -[kpt 0 15 26] 3.6712 [0.000] 3.6932 [0.000] 3.8848 [0.000] 4.3813 [0.000] 4.9867 [0.000] -[kpt 0 15 27] 5.1549 [0.000] 5.3250 [0.000] 5.4783 [0.000] +[kpt 0 15 25] 3.2904 [0.000] 3.3264 [0.000] 3.4281 [0.000] 3.5314 [0.000] 3.6263 [0.000] +[kpt 0 15 26] 3.6712 [0.000] 3.6932 [0.000] 3.8848 [0.000] 4.3813 [0.000] 4.9868 [0.000] +[kpt 0 15 27] 5.1550 [0.000] 5.3250 [0.000] 5.4783 [0.000] Total charge in supercell = 240.00000000 volume and energy per atom = 14.40355395 -155.94271564 eV - Vdd took 0.000165 seconds + Vdd took 0.000138 seconds WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 24 files = 1.7 Mb -WriteData: writing took 0.0 seconds, writing speed 88.004 Mbps +WriteData: total size of each of the 16 files = 2.4 Mb +WriteData: writing took 0.0 seconds, writing speed 66.976 Mbps WriteRestart: writing took 0.0 seconds @@ -717,198 +723,205 @@ WriteRestart: writing took 0.0 seconds Charge analysis using: Voronoi Deformation Density @ION Ion Species X Y Z Charge FX FY FZ Movable -@ION 1 C 15.3293000 12.9600000 1.2070000 0.006 -0.0015142 0.0000130 -0.0019499 1 1 1 -@ION 2 C 17.5363000 12.9600000 17.7857000 0.001 0.0051144 0.0000345 0.0012493 1 1 1 -@ION 3 C 13.7313000 15.1732000 1.2251000 -0.008 -0.0020744 -0.0016135 0.0005788 1 1 1 -@ION 4 C 14.4083000 17.2893000 17.8251000 -0.001 0.0010073 0.0043277 0.0021466 1 1 1 -@ION 5 C 11.1292000 14.3262000 1.2527000 0.002 0.0008643 0.0046932 -0.0020926 1 1 1 -@ION 6 C 9.3055000 15.6378000 17.8881000 -0.003 -0.0023624 -0.0015678 0.0059901 1 1 1 -@ION 7 C 11.1292000 11.5939000 1.2527000 0.002 0.0009018 -0.0047219 -0.0021145 1 1 1 -@ION 8 C 9.3055000 10.2823000 17.8881000 -0.002 -0.0023361 0.0015468 0.0059946 1 1 1 -@ION 9 C 13.7313000 10.7469000 1.2251000 -0.004 -0.0021104 0.0016079 0.0005500 1 1 1 -@ION 10 C 14.4083000 8.6308000 17.8251000 -0.002 0.0009760 -0.0043438 0.0021555 1 1 1 -@ION 11 C 0.2386000 15.1636000 16.3387000 0.004 0.0053703 -0.0028339 0.0003433 1 1 1 -@ION 12 C 16.7171000 17.2920000 16.3627000 -0.001 -0.0031187 0.0049932 0.0009571 1 1 1 -@ION 13 C 0.2386000 10.7565000 16.3387000 -0.000 0.0053865 0.0027965 0.0003913 1 1 1 -@ION 14 C 16.7170000 8.6281000 16.3627000 0.000 -0.0030969 -0.0050083 0.0009249 1 1 1 -@ION 15 C 1.3641000 14.3200000 13.9962000 0.000 0.0014060 0.0024661 0.0053495 1 1 1 -@ION 16 C 0.9522000 15.6335000 11.7652000 0.001 -0.0010271 0.0025964 0.0004206 1 1 1 -@ION 17 C 1.3641000 11.6000000 13.9962000 0.002 0.0014011 -0.0023880 0.0052983 1 1 1 -@ION 18 C 0.9522000 10.2865000 11.7652000 0.001 -0.0009927 -0.0025801 0.0004085 1 1 1 -@ION 19 C 12.5141000 0.6398000 16.4036000 0.007 0.0056130 0.0018463 0.0003603 1 1 1 -@ION 20 C 10.0138000 17.8435000 16.4390000 0.004 -0.0034593 0.0038661 -0.0011476 1 1 1 -@ION 21 C 16.2562000 0.6408000 14.0355000 0.001 -0.0076848 0.0056289 0.0054339 1 1 1 -@ION 22 C 17.3583000 17.8445000 11.7869000 -0.006 0.0028521 0.0023776 -0.0041160 1 1 1 -@ION 23 C 13.6568000 1.4834000 14.0698000 0.003 0.0090745 -0.0139762 0.0040129 1 1 1 -@ION 24 C 12.2629000 1.4836000 11.8500000 0.004 -0.0090343 -0.0139196 -0.0040410 1 1 1 -@ION 25 C 7.4102000 14.2728000 16.4751000 0.002 -0.0009805 0.0053857 0.0019557 1 1 1 -@ION 26 C 7.4102000 11.6472000 16.4751000 0.001 -0.0009603 -0.0053674 0.0019345 1 1 1 -@ION 27 C 8.5614000 17.8446000 14.1329000 -0.005 -0.0027908 0.0023533 0.0041613 1 1 1 -@ION 28 C 9.6634000 0.6411000 11.8843000 -0.001 0.0076959 0.0056287 -0.0054359 1 1 1 -@ION 29 C 6.9677000 15.6335000 14.1547000 0.001 0.0009717 0.0025590 -0.0005099 1 1 1 -@ION 30 C 6.5558000 14.3200000 11.9237000 -0.000 -0.0013816 0.0024257 -0.0053149 1 1 1 -@ION 31 C 10.0138000 8.0765000 16.4390000 0.000 -0.0034878 -0.0038477 -0.0011317 1 1 1 -@ION 32 C 12.5141000 7.2802000 16.4036000 0.006 0.0056272 -0.0018216 0.0003984 1 1 1 -@ION 33 C 6.9677000 10.2865000 14.1547000 -0.001 0.0009463 -0.0025308 -0.0005019 1 1 1 -@ION 34 C 6.5558000 11.6000000 11.9237000 0.003 -0.0013661 -0.0023899 -0.0052702 1 1 1 -@ION 35 C 8.5614000 8.0754000 14.1329000 -0.005 -0.0027863 -0.0024080 0.0042082 1 1 1 -@ION 36 C 9.6635000 7.2790000 11.8844000 0.001 0.0076966 -0.0056164 -0.0054984 1 1 1 -@ION 37 C 13.6568000 6.4367000 14.0698000 -0.004 0.0091030 0.0139465 0.0039893 1 1 1 -@ION 38 C 12.2629000 6.4364000 11.8500000 -0.009 -0.0090508 0.0139274 -0.0040165 1 1 1 -@ION 39 C 16.2562000 7.2793000 14.0355000 -0.004 -0.0077257 -0.0056233 0.0054630 1 1 1 -@ION 40 C 17.3583000 8.0755000 11.7869000 -0.006 0.0028542 -0.0024551 -0.0041427 1 1 1 -@ION 41 C 15.9060000 17.8435000 9.4808000 0.005 0.0034666 0.0038113 0.0011756 1 1 1 -@ION 42 C 13.4057000 0.6398000 9.5163000 0.005 -0.0056520 0.0018500 -0.0003835 1 1 1 -@ION 43 C 0.5097000 14.2728000 9.4447000 0.002 0.0009869 0.0053747 -0.0019039 1 1 1 -@ION 44 C 0.5097000 11.6472000 9.4447000 -0.001 0.0009629 -0.0053480 -0.0018895 1 1 1 -@ION 45 C 16.6144000 15.6378000 8.0317000 -0.002 0.0023299 -0.0015702 -0.0059682 1 1 1 -@ION 46 C 14.7907000 14.3262000 6.6672000 0.002 -0.0008329 0.0046557 0.0021157 1 1 1 -@ION 47 C 9.2027000 17.2921000 9.5572000 0.000 0.0030879 0.0049844 -0.0010107 1 1 1 -@ION 48 C 7.6813000 15.1636000 9.5812000 0.001 -0.0054369 -0.0028661 -0.0003450 1 1 1 -@ION 49 C 11.5115000 17.2892000 8.0948000 -0.002 -0.0009443 0.0043289 -0.0021289 1 1 1 -@ION 50 C 12.1885000 15.1732000 6.6948000 -0.006 0.0020465 -0.0015932 -0.0005867 1 1 1 -@ION 51 C 7.6813000 10.7564000 9.5812000 0.000 -0.0054587 0.0028703 -0.0003600 1 1 1 -@ION 52 C 9.2027000 8.6279000 9.5572000 0.001 0.0031183 -0.0050066 -0.0009720 1 1 1 -@ION 53 C 8.3836000 12.9600000 8.1343000 0.006 -0.0051632 0.0000068 -0.0012339 1 1 1 -@ION 54 C 10.5906000 12.9600000 6.7129000 0.000 0.0015847 -0.0000179 0.0018743 1 1 1 -@ION 55 C 13.4057000 7.2802000 9.5163000 0.004 -0.0056547 -0.0018269 -0.0004145 1 1 1 -@ION 56 C 15.9060000 8.0765000 9.4808000 0.002 0.0034786 -0.0037914 0.0011463 1 1 1 -@ION 57 C 11.5115000 8.6308000 8.0948000 -0.006 -0.0009425 -0.0043159 -0.0021458 1 1 1 -@ION 58 C 12.1885000 10.7468000 6.6948000 -0.002 0.0020988 0.0016121 -0.0005369 1 1 1 -@ION 59 C 16.6144000 10.2823000 8.0317000 0.000 0.0022958 0.0015469 -0.0059648 1 1 1 -@ION 60 C 14.7907000 11.5939000 6.6672000 0.004 -0.0008929 -0.0047126 0.0021398 1 1 1 - - mean FX = 0.00334398 Ha/a0 - mean FY = 0.00386873 Ha/a0 - mean FZ = 0.00243759 Ha/a0 - - max FX = 0.00910302 Ha/a0 (ion 37) - max FY = 0.01397621 Ha/a0 (ion 23) - max FZ = 0.00599459 Ha/a0 (ion 8) - max F[x,y,z] = 0.01397621 Ha/a0 - max |F| = 0.01714015 Ha/a0 (ion 23) +@ION 1 C 15.3293000 12.9600000 1.2070000 0.156 -0.0014375 0.0000132 -0.0014598 1 1 1 +@ION 2 C 17.5363000 12.9600000 17.7857000 0.152 0.0055560 0.0000337 0.0015177 1 1 1 +@ION 3 C 13.7313000 15.1732000 1.2251000 0.143 -0.0020608 -0.0015637 0.0010961 1 1 1 +@ION 4 C 14.4083000 17.2893000 17.8251000 0.151 0.0011574 0.0047470 0.0024335 1 1 1 +@ION 5 C 11.1292000 14.3262000 1.2527000 0.152 0.0008265 0.0047333 -0.0015902 1 1 1 +@ION 6 C 9.3055000 15.6378000 17.8881000 0.148 -0.0027075 -0.0013098 0.0062842 1 1 1 +@ION 7 C 11.1292000 11.5939000 1.2527000 0.152 0.0008641 -0.0047621 -0.0016117 1 1 1 +@ION 8 C 9.3055000 10.2823000 17.8881000 0.150 -0.0026815 0.0012889 0.0062887 1 1 1 +@ION 9 C 13.7313000 10.7469000 1.2251000 0.147 -0.0020969 0.0015581 0.0010673 1 1 1 +@ION 10 C 14.4083000 8.6308000 17.8251000 0.149 0.0011260 -0.0047634 0.0024423 1 1 1 +@ION 11 C 0.2386000 15.1636000 16.3387000 0.155 0.0058355 -0.0028079 0.0005669 1 1 1 +@ION 12 C 16.7171000 17.2920000 16.3627000 0.150 -0.0029377 0.0054229 0.0012089 1 1 1 +@ION 13 C 0.2386000 10.7565000 16.3387000 0.151 0.0058510 0.0027706 0.0006144 1 1 1 +@ION 14 C 16.7170000 8.6281000 16.3627000 0.151 -0.0029154 -0.0054377 0.0011764 1 1 1 +@ION 15 C 1.3641000 14.3200000 13.9962000 0.152 0.0018661 0.0025073 0.0055673 1 1 1 +@ION 16 C 0.9522000 15.6335000 11.7652000 0.152 -0.0006336 0.0028488 0.0002310 1 1 1 +@ION 17 C 1.3641000 11.6000000 13.9962000 0.153 0.0018611 -0.0024286 0.0055163 1 1 1 +@ION 18 C 0.9522000 10.2865000 11.7652000 0.153 -0.0005998 -0.0028317 0.0002194 1 1 1 +@ION 19 C 12.5141000 0.6398000 16.4036000 0.158 0.0057127 0.0022782 0.0005794 1 1 1 +@ION 20 C 10.0138000 17.8435000 16.4390000 0.155 -0.0037833 0.0041739 -0.0008900 1 1 1 +@ION 21 C 16.2562000 0.6408000 14.0355000 0.152 -0.0075200 0.0060686 0.0056282 1 1 1 +@ION 22 C 17.3583000 17.8445000 11.7869000 0.146 0.0032223 0.0026992 -0.0043011 1 1 1 +@ION 23 C 13.6568000 1.4834000 14.0698000 0.155 0.0092056 -0.0136090 0.0042223 1 1 1 +@ION 24 C 12.2629000 1.4836000 11.8500000 0.156 -0.0091659 -0.0135524 -0.0042513 1 1 1 +@ION 25 C 7.4102000 14.2728000 16.4751000 0.153 -0.0013927 0.0056136 0.0022152 1 1 1 +@ION 26 C 7.4102000 11.6472000 16.4751000 0.152 -0.0013729 -0.0055948 0.0021939 1 1 1 +@ION 27 C 8.5614000 17.8446000 14.1329000 0.147 -0.0031608 0.0026750 0.0043467 1 1 1 +@ION 28 C 9.6634000 0.6411000 11.8843000 0.150 0.0075307 0.0060688 -0.0056305 1 1 1 +@ION 29 C 6.9677000 15.6335000 14.1547000 0.152 0.0005794 0.0028114 -0.0003199 1 1 1 +@ION 30 C 6.5558000 14.3200000 11.9237000 0.151 -0.0018426 0.0024674 -0.0055321 1 1 1 +@ION 31 C 10.0138000 8.0765000 16.4390000 0.151 -0.0038103 -0.0041563 -0.0008735 1 1 1 +@ION 32 C 12.5141000 7.2802000 16.4036000 0.157 0.0057272 -0.0022530 0.0006176 1 1 1 +@ION 33 C 6.9677000 10.2865000 14.1547000 0.150 0.0005545 -0.0027827 -0.0003122 1 1 1 +@ION 34 C 6.5558000 11.6000000 11.9237000 0.154 -0.0018270 -0.0024310 -0.0054876 1 1 1 +@ION 35 C 8.5614000 8.0754000 14.1329000 0.147 -0.0031559 -0.0027306 0.0043943 1 1 1 +@ION 36 C 9.6635000 7.2790000 11.8844000 0.152 0.0075307 -0.0060563 -0.0056930 1 1 1 +@ION 37 C 13.6568000 6.4367000 14.0698000 0.148 0.0092342 0.0135791 0.0041985 1 1 1 +@ION 38 C 12.2629000 6.4364000 11.8500000 0.143 -0.0091826 0.0135606 -0.0042268 1 1 1 +@ION 39 C 16.2562000 7.2793000 14.0355000 0.147 -0.0075604 -0.0060627 0.0056572 1 1 1 +@ION 40 C 17.3583000 8.0755000 11.7869000 0.146 0.0032241 -0.0027774 -0.0043287 1 1 1 +@ION 41 C 15.9060000 17.8435000 9.4808000 0.156 0.0037905 0.0041193 0.0009179 1 1 1 +@ION 42 C 13.4057000 0.6398000 9.5163000 0.156 -0.0057517 0.0022821 -0.0006021 1 1 1 +@ION 43 C 0.5097000 14.2728000 9.4447000 0.153 0.0013990 0.0056025 -0.0021632 1 1 1 +@ION 44 C 0.5097000 11.6472000 9.4447000 0.150 0.0013754 -0.0055753 -0.0021489 1 1 1 +@ION 45 C 16.6144000 15.6378000 8.0317000 0.149 0.0026756 -0.0013117 -0.0062623 1 1 1 +@ION 46 C 14.7907000 14.3262000 6.6672000 0.152 -0.0007950 0.0046961 0.0016129 1 1 1 +@ION 47 C 9.2027000 17.2921000 9.5572000 0.151 0.0029062 0.0054126 -0.0012629 1 1 1 +@ION 48 C 7.6813000 15.1636000 9.5812000 0.152 -0.0059026 -0.0028413 -0.0005680 1 1 1 +@ION 49 C 11.5115000 17.2892000 8.0948000 0.149 -0.0010935 0.0047483 -0.0024165 1 1 1 +@ION 50 C 12.1885000 15.1732000 6.6948000 0.145 0.0020333 -0.0015432 -0.0011038 1 1 1 +@ION 51 C 7.6813000 10.7564000 9.5812000 0.151 -0.0059240 0.0028457 -0.0005830 1 1 1 +@ION 52 C 9.2027000 8.6279000 9.5572000 0.152 0.0029362 -0.0054348 -0.0012238 1 1 1 +@ION 53 C 8.3836000 12.9600000 8.1343000 0.157 -0.0056040 0.0000057 -0.0015019 1 1 1 +@ION 54 C 10.5906000 12.9600000 6.7129000 0.151 0.0015079 -0.0000180 0.0013854 1 1 1 +@ION 55 C 13.4057000 7.2802000 9.5163000 0.155 -0.0057545 -0.0022586 -0.0006332 1 1 1 +@ION 56 C 15.9060000 8.0765000 9.4808000 0.152 0.0038008 -0.0041001 0.0008881 1 1 1 +@ION 57 C 11.5115000 8.6308000 8.0948000 0.145 -0.0010920 -0.0047355 -0.0024334 1 1 1 +@ION 58 C 12.1885000 10.7468000 6.6948000 0.149 0.0020853 0.0015621 -0.0010545 1 1 1 +@ION 59 C 16.6144000 10.2823000 8.0317000 0.151 0.0026420 0.0012886 -0.0062589 1 1 1 +@ION 60 C 14.7907000 11.5939000 6.6672000 0.155 -0.0008550 -0.0047529 0.0016367 1 1 1 + + mean FX = 0.00348725 Ha/a0 + mean FY = 0.00401608 Ha/a0 + mean FZ = 0.00255749 Ha/a0 + + max FX = 0.00923422 Ha/a0 (ion 37) + max FY = 0.01360901 Ha/a0 (ion 23) + max FZ = 0.00628874 Ha/a0 (ion 8) + max F[x,y,z] = 0.01360901 Ha/a0 + max |F| = 0.01696397 Ha/a0 (ion 23) WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 24 files = 1.7 Mb -WriteData: writing took 0.0 seconds, writing speed 87.973 Mbps -WriteRestart: writing took 0.0 seconds +WriteData: total size of each of the 16 files = 2.4 Mb +WriteData: writing took 0.0 seconds, writing speed 66.757 Mbps +WriteRestart: writing took 0.1 seconds --------TIMING INFORMATION FOR Processor owned the most atoms---------------- Total time Per SCF/step -1-TOTAL 11.91 0.79 +1-TOTAL 24.37 1.62 ----------------------------------------------------------------------------- - 1-TOTAL: Init 2.03 0.14 - 1-TOTAL: run 9.88 0.66 + 1-TOTAL: Init 2.33 0.16 + 1-TOTAL: run 22.04 1.47 --------------------------------------------------------------------------- - 1-TOTAL: run: Force 0.36 0.02 - 1-TOTAL: run: Scf steps 8.81 0.59 + 1-TOTAL: run: Force 0.37 0.02 + 1-TOTAL: run: Scf steps 21.46 1.43 -2-Force 0.36 0.02 +2-Force 0.37 0.02 ----------------------------------------------------------------------------- 2-Force: core correction 0.04 0.00 - 2-Force: corrections 0.09 0.01 + 2-Force: corrections 0.07 0.00 2-Force: ion-ion 0.00 0.00 - 2-Force: local 0.10 0.01 - 2-Force: non-local 0.13 0.01 - 2-Force: non-local-betaxpsi 0.07 0.00 - 2-Force: non-local-nlforce_par_Q 0.02 0.00 + 2-Force: local 0.09 0.01 + 2-Force: non-local 0.16 0.01 + 2-Force: non-local-betaxpsi 0.09 0.01 + 2-Force: non-local-nlforce_par_Q 0.03 0.00 2-Force: non-local-partial gamma 0.00 0.00 2-Force: non-local-veff grad 0.00 0.00 -2-Init 2.03 0.14 +2-Init 2.33 0.16 ----------------------------------------------------------------------------- 2-Init: GetNewRho 0.02 0.00 - 2-Init: KpointClass 0.50 0.03 - 2-Init: LcaoGetPsi 0.17 0.01 - 2-Init: LcaoGetRho 0.05 0.00 - 2-Init: ReinitIonicPotentials 0.70 0.05 - 2-Init: betaxpsi 0.05 0.00 - 2-Init: exchange/correlation 0.02 0.00 + 2-Init: KpointClass 0.38 0.03 + 2-Init: LcaoGetPsi 0.14 0.01 + 2-Init: LcaoGetRho 0.06 0.00 + 2-Init: ReinitIonicPotentials 0.74 0.05 + 2-Init: betaxpsi 0.07 0.00 + 2-Init: exchange/correlation 0.03 0.00 2-Init: hartree 0.01 0.00 - 2-Init: normalization 0.01 0.00 - 2-Init: qfunct 0.01 0.00 - 2-Init: radial potentials 0.25 0.02 - 2-Init: subdiag 0.16 0.01 + 2-Init: normalization 0.00 0.00 + 2-Init: qfunct 0.02 0.00 + 2-Init: radial potentials 0.37 0.02 + 2-Init: subdiag 0.38 0.03 2-Init: weights 0.01 0.00 -2-Scf steps 8.81 0.59 +2-Scf steps 21.46 1.43 ----------------------------------------------------------------------------- - 2-Scf steps: Davidson 5.85 0.39 - 2-Scf steps: GetNewRho 0.21 0.01 - 2-Scf steps: Hartree 0.17 0.01 - 2-Scf steps: MgridSubspace 2.15 0.14 + 2-Scf steps: Davidson 14.90 0.99 + 2-Scf steps: GetNewRho 0.34 0.02 + 2-Scf steps: Hartree 0.22 0.01 + 2-Scf steps: MgridSubspace 5.45 0.36 2-Scf steps: MixRho 0.03 0.00 - 2-Scf steps: exchange/correlation 0.20 0.01 + 2-Scf steps: exchange/correlation 0.24 0.02 -3-MgridSubspace 2.15 0.14 +3-MgridSubspace 5.45 0.36 ----------------------------------------------------------------------------- - 3-MgridSubspace: AppNls 0.40 0.03 - 3-MgridSubspace: Beta x psi 0.25 0.02 - 3-MgridSubspace: Diagonalization 0.35 0.02 - 3-MgridSubspace: Mg_eig 1.14 0.08 + 3-MgridSubspace: AppNls 0.46 0.03 + 3-MgridSubspace: Beta x psi 0.50 0.03 + 3-MgridSubspace: Diagonalization 0.89 0.06 + 3-MgridSubspace: Mg_eig 0.02 0.00 -3-ReinitIonicPotentials 0.70 0.05 +3-ReinitIonicPotentials 0.74 0.05 ----------------------------------------------------------------------------- - 3-ReinitIonicPotentials: GetNlop 0.01 0.00 - 3-ReinitIonicPotentials: GetWeight 0.17 0.01 - 3-ReinitIonicPotentials: get_QI 0.06 0.00 - 3-ReinitIonicPotentials: get_qqq 0.34 0.02 - 3-ReinitIonicPotentials: init_nuc 0.12 0.01 + 3-ReinitIonicPotentials: GetNlop 0.02 0.00 + 3-ReinitIonicPotentials: GetWeight 0.23 0.02 + 3-ReinitIonicPotentials: get_QI 0.09 0.01 + 3-ReinitIonicPotentials: get_qqq 0.29 0.02 + 3-ReinitIonicPotentials: init_nuc 0.11 0.01 -4-Diagonalization 0.51 0.03 +4-Diagonalization 1.27 0.08 ----------------------------------------------------------------------------- - 4-Diagonalization: AppNls 0.19 0.01 - 4-Diagonalization: Eigensolver 0.05 0.00 - 4-Diagonalization: MPI_Bcast 0.00 0.00 - 4-Diagonalization: PDSYGVX/PZHEGVX 0.04 0.00 - 4-Diagonalization: Update orbitals 0.07 0.00 - 4-Diagonalization: apply operators 0.33 0.02 - 4-Diagonalization: distribute matrices. 0.00 0.00 - 4-Diagonalization: matrix setup/reduce 0.06 0.00 - 4-Diagonalization: scalapack 0.05 0.00 - -5-Functional 0.21 0.01 + 4-Diagonalization: ELPA/PDSYGVX/PZHEGVX 0.04 0.00 + 4-Diagonalization: Hpsi 0.67 0.04 + 4-Diagonalization: MPI_Bcast 0.01 0.00 + 4-Diagonalization: Update orbitals 0.10 0.01 + --------------------------------------------------------------------------- + 4-Diagonalization: Update orbitals: gather 0.02 0.00 + 4-Diagonalization: Update orbitals: gemm 0.07 0.00 + 4-Diagonalization: matrix 0.45 0.03 + --------------------------------------------------------------------------- + 4-Diagonalization: matrix: Allreduce 0.27 0.02 + 4-Diagonalization: matrix: Gemm 0.18 0.01 + +5-Functional 0.26 0.02 ----------------------------------------------------------------------------- - 5-Functional: apply gradient 0.03 0.00 - 5-Functional: apply laplacian 0.01 0.00 - 5-Functional: libxc 0.12 0.01 - 5-Functional: vxc 0.21 0.01 - 5-Functional: vxc grad 0.17 0.01 + 5-Functional: apply gradient 0.06 0.00 + 5-Functional: apply laplacian 0.03 0.00 + 5-Functional: libxc 0.10 0.01 + 5-Functional: vxc 0.26 0.02 + 5-Functional: vxc grad 0.20 0.01 5-Functional: vxc local 0.04 0.00 5-Functional: vxc nonlocal 0.00 0.00 -6-Davidson 5.85 0.39 +6-Davidson 14.90 0.99 ----------------------------------------------------------------------------- - 6-Davidson: Betaxpsi 0.71 0.05 - 6-Davidson: apply hamiltonian 1.73 0.12 - 6-Davidson: diagonalization 0.76 0.05 - 6-Davidson: generate residuals 0.44 0.03 - 6-Davidson: matrix setup/reduce 0.61 0.04 - 6-Davidson: normalization 0.02 0.00 - 6-Davidson: precondition 1.21 0.08 - 6-Davidson: rotate orbitals 0.21 0.01 - -AppNls 1.60 0.11 + 6-Davidson: Betaxpsi 1.39 0.09 + 6-Davidson: apply hamiltonian 3.66 0.24 + 6-Davidson: diagonalization 2.28 0.15 + 6-Davidson: generate residuals 0.48 0.03 + 6-Davidson: matrix setup/reduce 1.42 0.09 + 6-Davidson: normalization 0.34 0.02 + 6-Davidson: precondition 4.88 0.33 + 6-Davidson: rotate orbitals 0.19 0.01 + +AppNls 1.79 0.12 ----------------------------------------------------------------------------- AppNls: data_rearrange 0.02 0.00 --------------------------------------------------------------------------- - AppNls: data_rearrange: alloc and zeros 0.01 0.00 + AppNls: data_rearrange: alloc and zeros 0.00 0.00 AppNls: data_rearrange: dnm 0.00 0.00 AppNls: data_rearrange: sint 0.01 0.00 - AppNls: ns 0.64 0.04 - AppNls: ns_work 0.02 0.00 - AppNls: nv 0.68 0.05 + AppNls: ns 0.76 0.05 + AppNls: ns_work 0.01 0.00 + AppNls: nv 0.87 0.06 AppNls: nv_work 0.01 0.00 -App_gradient 0.09 0.01 +App_gradient 0.11 0.01 + +Compute Hpsi 0.67 0.04 +----------------------------------------------------------------------------- + Compute Hpsi: AppNls 0.19 0.01 + Compute Hpsi: Threaded Apply H 0.48 0.03 -GlobalSums 0.14 0.01 +GlobalSums 0.19 0.01 -Init 1.53 0.10 +Init 1.95 0.13 -Init Voronoi 0.09 0.01 +Init Voronoi 0.08 0.01 Mix rho 0.03 0.00 ----------------------------------------------------------------------------- @@ -920,7 +933,7 @@ Orbital 0.00 0.00 Orbital: phase and set 0.00 0.00 Orbital: proj cal 0.00 0.00 -VhPfft 0.16 0.01 +VhPfft 0.22 0.01 Weight 0.01 0.00 ----------------------------------------------------------------------------- @@ -928,7 +941,7 @@ Weight 0.01 0.00 Weight: phase and set 0.00 0.00 Weight: proj cal 0.00 0.00 -radial beta 0.03 0.00 +radial beta 0.04 0.00 weight fft_forward 0.00 0.00 @@ -940,10 +953,10 @@ weight fold 0.00 0.00 ------------------------- TIMING INFORMATION FOR THREADS ------------------- Min Max Avg -GlobalSums 0.19 0.19 0.19 +GlobalSums 1.77 1.77 0.89 ----------------------------------------------------------------------------- -Mg_eig 1.13 1.13 1.13 +Mg_eig 3.57 3.57 1.79 ----------------------------------------------------------------------------- - Mg_eig: apply hamiltonian 0.41 0.41 0.41 - Mg_eig: mgrid_solv 0.42 0.42 0.42 + Mg_eig: apply hamiltonian 0.89 0.89 0.45 + Mg_eig: mgrid_solv 1.62 1.62 0.81 diff --git a/tests/RMG/CO/input.00.log b/tests/RMG/CO/input.00.log index 531b60a26..dc1cb09c5 100644 --- a/tests/RMG/CO/input.00.log +++ b/tests/RMG/CO/input.00.log @@ -1,4 +1,4 @@ -RMG initialization ... 1 image(s) total, 1 per node. 24 MPI processes/image. Thread level 2. +RMG initialization ... 1 image(s) total, 1 per node. 16 MPI processes/image. Thread level 2. * * * * * * * * * * @@ -8,9 +8,15 @@ RMG initialization ... 1 image(s) total, 1 per node. 24 MPI processes/image. Thr -- A Real Space Multigrid Electronic structure code -- -- More information at www.rmgdft.org -- -Code Revision: v4.0.0_beta_820_gd5a562ef -Build Date: Sep 15 2020 14:19:22 -Start time: Wed Sep 16 13:15:53 2020 +Code Revision: 5.0.0_beta1_135_ga9bc109b +Build Date: Mar 29 2023 18:32:46 +Start time: Wed Mar 29 18:42:36 2023 + +NOTICE: RMG internal pseudopotentials have switched to +ONCVP from Ultrasoft. You can revert to Ultrasoft by +adding the input tag internal_pseudo_type="ultrasoft" to +your input files. + Files Control input file: input @@ -25,31 +31,40 @@ Run Setup System charge: Neutral Processor Topology - Total PEs: 24 - X direction: 6 + Total PEs: 16 + X direction: 4 Y direction: 2 Z direction: 2 - MG Threads/PE: 1 - OMP Threads/PE: 1 + MG Threads/PE: 2 + OMP Threads/PE: 2 -Grid Points - X: Total: 72 Per PE: 12 Spacing:0.250 a0 +Grid Points (Linear Anisotropy: 1.000) + X: Total: 72 Per PE: 18 Spacing:0.250 a0 Y: Total: 72 Per PE: 36 Spacing:0.250 a0 Z: Total: 72 Per PE: 36 Spacing:0.250 a0 - Equivalent energy cutoffs (psi,rho): 118.435 473.741 Ry + Equivalent energy cutoffs (psi,rho): 157.914 631.655 Ry Charge density grid: 2 times finer +Coordinate planes + Planar Anisotropy: 1.000 + A0-A1 density: 16.000 + A0-A2 density: 16.000 + A1-A2 density: 16.000 + Lattice (Cell) Setup - Type: Orthorhombic_primitive + Type: Cubic_primitive Volume (a0^3): 5832.00 Boundary conditions: Periodic X Basis Vector: 18.000 0.000 0.000 a0 Y Basis Vector: 0.000 18.000 0.000 a0 Z Basis Vector: 0.000 0.000 18.000 a0 + X Reci Vector: 0.056 -0.000 0.000 a0 + Y Reci Vector: 0.000 0.056 0.000 a0 + Z Reci Vector: 0.000 -0.000 0.056 a0 K-points Gamma Point Only (real orbitals) @@ -82,7 +97,7 @@ Subspace Diagonalization Options Filtering Cutoff Parameters Wavefunction grid (cparm): 0.800 Charge density grid (rhocparm): 1.000 - Filter factor: 0.250 + Filter factor: 1.000 Multigrid (MG) Parameters Psi MG levels: 3 @@ -95,6 +110,9 @@ Davidson Parameters Davidson max step: 8 Davidson unocc tol factor: 1000.000 +Blas Libraries + CPU support with openblas-parallel. + Atomic Species Information (PP = Pseudopotential, US = Ultrasoft, NC = Norm Conserving) @@ -106,10 +124,18 @@ Atomic Species Information | 2| O| 15.0| 6.00| NC| 0.70| -1| 8.44| 7.38| PBE| ------------------------------------------------------------------------- +Pseudopotential generation information: + C pseudopotential file: C_ONCV_PBE-1.0_SL.UPF + Generation info : Generated using ONCVPSP code by D. R. Hamann + Author info : anonymous + O pseudopotential file: O_ONCV_PBE-1.0_SL.UPF + Generation info : Generated using ONCVPSP code by D. R. Hamann + Author info : anonymous + Memory usage (Mbytes): Min Max Total - wave functions 4.48 4.48 107.52 - beta-functions 1.00 1.99 43.82 + wave functions 6.72 6.72 107.51 + beta-functions 2.99 2.99 47.79 @@ -130,339 +156,349 @@ Diagonalization using lapack for step=0 count=1 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 -1 0] -30.9875 [2.000] -15.7682 [2.000] -13.0072 [2.000] -13.0072 [2.000] -10.0590 [2.000] -[kpt 0 -1 1] -3.0622 [0.000] -3.0622 [0.000] 11.4021 [0.000] 927.6195 [0.000] +[kpt 0 -1 0] -30.9878 [2.000] -15.7696 [2.000] -13.0090 [2.000] -13.0089 [2.000] -10.0602 [2.000] +[kpt 0 -1 1] -3.0642 [0.000] -3.0642 [0.000] 11.3992 [0.000] 922.1090 [0.000] Charge density mixing: Linear with a constant of 0.70 - charge density is NEGATIVE after interpolation, minimum is -6.823076e-06 - minimum charge density with core charge added is -6.823076e-06 + charge density is NEGATIVE after interpolation, minimum is -9.225352e-06 + minimum charge density with core charge added is -9.225352e-06 Diagonalization using lapack for step=0 count=2 -@@ EIGENVALUE SUM = -6.247402 Ha + +FERMI ENERGY = -10.79487371 eV +@@ EIGENVALUE SUM = -6.253762 Ha @@ ION_ION = -33.182259 Ha -@@ ELECTROSTATIC = 16.511040 Ha -@@ VXC = -6.382866 Ha -@@ EXC = -4.920443 Ha -@@ TOTAL ENERGY = -21.456199 Ha +@@ ELECTROSTATIC = 16.510527 Ha +@@ VXC = -6.382982 Ha +@@ EXC = -4.920531 Ha +@@ TOTAL ENERGY = -21.463042 Ha @@ estimated error = **************** Charge density mixing: Linear with a constant of 0.70 - charge density is NEGATIVE after interpolation, minimum is -1.052571e-05 - minimum charge density with core charge added is -1.052571e-05 + charge density is NEGATIVE after interpolation, minimum is -1.309322e-05 + minimum charge density with core charge added is -1.309322e-05 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 0 0] -30.7919 [2.000] -15.9626 [2.000] -13.7318 [2.000] -13.7275 [2.000] -10.7864 [2.000] -[kpt 0 0 1] -3.7838 [0.000] -3.7831 [0.000] 0.2216 [0.000] 7.0494 [0.000] +[kpt 0 0 0] -30.8118 [2.000] -15.9784 [2.000] -13.7531 [2.000] -13.7485 [2.000] -10.7949 [2.000] +[kpt 0 0 1] -3.7827 [0.000] -3.7820 [0.000] 0.2214 [0.000] 6.9251 [0.000] Total charge in supercell = 10.00000000 - quench: [md: 0/100 scf: 0/30 step time: 0.24 scf time: 0.25 secs RMS[dV]: 1.13e-02 ] + quench: [md: 0/100 scf: 0/30 step time: 0.60 scf time: 0.62 secs RMS[dV]: 1.13e-02 ] -average potential = 9.75e-18 +average potential = 4.23e-17 Diagonalization using lapack for step=1 count=3 -@@ EIGENVALUE SUM = -5.805673 Ha + +FERMI ENERGY = -9.75819550 eV +@@ EIGENVALUE SUM = -5.793492 Ha @@ ION_ION = -33.182259 Ha -@@ ELECTROSTATIC = 15.788431 Ha -@@ VXC = -6.548164 Ha -@@ EXC = -5.047749 Ha -@@ TOTAL ENERGY = -21.699087 Ha -@@ estimated error = 3.33e-02 Ha +@@ ELECTROSTATIC = 15.762872 Ha +@@ VXC = -6.553654 Ha +@@ EXC = -5.051963 Ha +@@ TOTAL ENERGY = -21.711187 Ha +@@ estimated error = 3.46e-02 Ha Charge density mixing: Linear with a constant of 0.70 - charge density is NEGATIVE after interpolation, minimum is -1.174405e-05 - minimum charge density with core charge added is -1.174405e-05 - quench: [md: 0/100 scf: 1/30 step time: 0.24 scf time: 0.49 secs RMS[dV]: 5.37e-03 ] + charge density is NEGATIVE after interpolation, minimum is -1.462382e-05 + minimum charge density with core charge added is -1.462382e-05 + quench: [md: 0/100 scf: 1/30 step time: 0.61 scf time: 1.22 secs RMS[dV]: 5.44e-03 ] -average potential = 2.41e-17 +average potential = -2.13e-17 Diagonalization using lapack for step=2 count=4 -@@ EIGENVALUE SUM = -5.533528 Ha + +FERMI ENERGY = -9.06730115 eV +@@ EIGENVALUE SUM = -5.523502 Ha @@ ION_ION = -33.182259 Ha -@@ ELECTROSTATIC = 15.543211 Ha -@@ VXC = -6.601295 Ha -@@ EXC = -5.088608 Ha -@@ TOTAL ENERGY = -21.659889 Ha -@@ estimated error = 1.35e-02 Ha +@@ ELECTROSTATIC = 15.526132 Ha +@@ VXC = -6.605044 Ha +@@ EXC = -5.091490 Ha +@@ TOTAL ENERGY = -21.666075 Ha +@@ estimated error = 1.33e-02 Ha Charge density mixing: Linear with a constant of 0.70 - charge density is NEGATIVE after interpolation, minimum is -1.145983e-05 - minimum charge density with core charge added is -1.145983e-05 - quench: [md: 0/100 scf: 2/30 step time: 0.24 scf time: 0.73 secs RMS[dV]: 3.29e-03 ] + charge density is NEGATIVE after interpolation, minimum is -1.454107e-05 + minimum charge density with core charge added is -1.454107e-05 + quench: [md: 0/100 scf: 2/30 step time: 0.55 scf time: 1.78 secs RMS[dV]: 3.28e-03 ] -average potential = 3.20e-17 +average potential = 1.83e-18 Diagonalization using lapack for step=3 count=5 -@@ EIGENVALUE SUM = -5.492814 Ha + +FERMI ENERGY = -8.85850296 eV +@@ EIGENVALUE SUM = -5.490594 Ha @@ ION_ION = -33.182259 Ha -@@ ELECTROSTATIC = 15.571151 Ha -@@ VXC = -6.589958 Ha -@@ EXC = -5.079797 Ha -@@ TOTAL ENERGY = -21.593761 Ha -@@ estimated error = 4.37e-03 Ha +@@ ELECTROSTATIC = 15.568028 Ha +@@ VXC = -6.590715 Ha +@@ EXC = -5.080383 Ha +@@ TOTAL ENERGY = -21.594492 Ha +@@ estimated error = 4.55e-03 Ha Charge density mixing: Linear with a constant of 0.70 - charge density is NEGATIVE after interpolation, minimum is -1.126141e-05 - minimum charge density with core charge added is -1.126141e-05 - quench: [md: 0/100 scf: 3/30 step time: 0.24 scf time: 0.97 secs RMS[dV]: 1.47e-03 ] + charge density is NEGATIVE after interpolation, minimum is -1.444704e-05 + minimum charge density with core charge added is -1.444704e-05 + quench: [md: 0/100 scf: 3/30 step time: 0.77 scf time: 2.55 secs RMS[dV]: 1.48e-03 ] -average potential = -4.57e-18 +average potential = 2.07e-17 Davidson converged in 3 steps -@@ EIGENVALUE SUM = -5.512731 Ha + +FERMI ENERGY = -8.79949923 eV +@@ EIGENVALUE SUM = -5.515447 Ha @@ ION_ION = -33.182259 Ha -@@ ELECTROSTATIC = 15.618584 Ha -@@ VXC = -6.574413 Ha -@@ EXC = -5.067735 Ha -@@ TOTAL ENERGY = -21.569728 Ha -@@ estimated error = 8.53e-04 Ha +@@ ELECTROSTATIC = 15.620867 Ha +@@ VXC = -6.574005 Ha +@@ EXC = -5.067425 Ha +@@ TOTAL ENERGY = -21.570258 Ha +@@ estimated error = 9.08e-04 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -1.090019e-05 - minimum charge density with core charge added is -1.090019e-05 - quench: [md: 0/100 scf: 4/30 step time: 0.21 scf time: 1.18 secs RMS[dV]: 6.99e-04 ] + charge density is NEGATIVE after interpolation, minimum is -1.383685e-05 + minimum charge density with core charge added is -1.383685e-05 + quench: [md: 0/100 scf: 4/30 step time: 0.91 scf time: 3.46 secs RMS[dV]: 7.36e-04 ] -average potential = 2.56e-17 -Davidson converged in 1 steps -@@ EIGENVALUE SUM = -5.537169 Ha +average potential = 1.04e-17 +Davidson converged in 2 steps + +FERMI ENERGY = -8.96228776 eV +@@ EIGENVALUE SUM = -5.544666 Ha @@ ION_ION = -33.182259 Ha -@@ ELECTROSTATIC = 15.645306 Ha -@@ VXC = -6.564996 Ha -@@ EXC = -5.060409 Ha -@@ TOTAL ENERGY = -21.569535 Ha -@@ estimated error = 5.01e-04 Ha +@@ ELECTROSTATIC = 15.652962 Ha +@@ VXC = -6.561956 Ha +@@ EXC = -5.058040 Ha +@@ TOTAL ENERGY = -21.570047 Ha +@@ estimated error = 5.13e-04 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -1.170502e-05 - minimum charge density with core charge added is -1.170502e-05 + charge density is NEGATIVE after interpolation, minimum is -1.485884e-05 + minimum charge density with core charge added is -1.485884e-05 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 5 0] -29.1667 [2.000] -13.9295 [2.000] -11.6639 [2.000] -11.6639 [2.000] -8.9130 [2.000] -[kpt 0 5 1] -1.8557 [0.000] -1.8557 [0.000] -0.2462 [0.000] 1.1625 [0.000] +[kpt 0 5 0] -29.1665 [2.000] -13.9552 [2.000] -11.6775 [2.000] -11.6775 [2.000] -8.9623 [2.000] +[kpt 0 5 1] -1.8886 [0.000] -1.8886 [0.000] -0.2411 [0.000] 1.1637 [0.000] Total charge in supercell = 10.00000000 - quench: [md: 0/100 scf: 5/30 step time: 0.20 scf time: 1.39 secs RMS[dV]: 8.82e-04 ] + quench: [md: 0/100 scf: 5/30 step time: 0.60 scf time: 4.06 secs RMS[dV]: 1.04e-03 ] -average potential = 3.96e-17 +average potential = -6.00e-17 Davidson converged in 3 steps -@@ EIGENVALUE SUM = -5.541192 Ha + +FERMI ENERGY = -8.92446808 eV +@@ EIGENVALUE SUM = -5.542287 Ha @@ ION_ION = -33.182259 Ha -@@ ELECTROSTATIC = 15.649869 Ha -@@ VXC = -6.562476 Ha -@@ EXC = -5.058418 Ha -@@ TOTAL ENERGY = -21.569524 Ha -@@ estimated error = 6.46e-05 Ha +@@ ELECTROSTATIC = 15.650385 Ha +@@ VXC = -6.562707 Ha +@@ EXC = -5.058604 Ha +@@ TOTAL ENERGY = -21.570057 Ha +@@ estimated error = 2.62e-05 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -1.164522e-05 - minimum charge density with core charge added is -1.164522e-05 - quench: [md: 0/100 scf: 6/30 step time: 0.22 scf time: 1.61 secs RMS[dV]: 7.13e-04 ] + charge density is NEGATIVE after interpolation, minimum is -1.491768e-05 + minimum charge density with core charge added is -1.491768e-05 + quench: [md: 0/100 scf: 6/30 step time: 0.73 scf time: 4.79 secs RMS[dV]: 6.19e-04 ] -average potential = 8.22e-18 -Davidson converged in 2 steps -@@ EIGENVALUE SUM = -5.539573 Ha +average potential = -2.68e-17 +Davidson converged in 1 steps + +FERMI ENERGY = -8.93758879 eV +@@ EIGENVALUE SUM = -5.537955 Ha @@ ION_ION = -33.182259 Ha -@@ ELECTROSTATIC = 15.648108 Ha -@@ VXC = -6.563133 Ha -@@ EXC = -5.058933 Ha -@@ TOTAL ENERGY = -21.569523 Ha -@@ estimated error = 6.96e-06 Ha +@@ ELECTROSTATIC = 15.645820 Ha +@@ VXC = -6.563782 Ha +@@ EXC = -5.059435 Ha +@@ TOTAL ENERGY = -21.570047 Ha +@@ estimated error = 4.52e-05 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -1.170820e-05 - minimum charge density with core charge added is -1.170820e-05 - quench: [md: 0/100 scf: 7/30 step time: 0.22 scf time: 1.82 secs RMS[dV]: 1.90e-04 ] + charge density is NEGATIVE after interpolation, minimum is -1.491236e-05 + minimum charge density with core charge added is -1.491236e-05 + quench: [md: 0/100 scf: 7/30 step time: 0.40 scf time: 5.19 secs RMS[dV]: 3.46e-04 ] -average potential = 2.31e-17 -Davidson converged in 2 steps -@@ EIGENVALUE SUM = -5.540257 Ha +average potential = -2.03e-17 +Davidson converged in 4 steps + +FERMI ENERGY = -8.93858154 eV +@@ EIGENVALUE SUM = -5.540313 Ha @@ ION_ION = -33.182259 Ha -@@ ELECTROSTATIC = 15.648784 Ha -@@ VXC = -6.563195 Ha -@@ EXC = -5.058987 Ha -@@ TOTAL ENERGY = -21.569523 Ha -@@ estimated error = 1.49e-06 Ha +@@ ELECTROSTATIC = 15.648274 Ha +@@ VXC = -6.563382 Ha +@@ EXC = -5.059131 Ha +@@ TOTAL ENERGY = -21.570047 Ha +@@ estimated error = 9.56e-07 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -1.175287e-05 - minimum charge density with core charge added is -1.175287e-05 - quench: [md: 0/100 scf: 8/30 step time: 0.21 scf time: 2.04 secs RMS[dV]: 2.27e-04 ] + charge density is NEGATIVE after interpolation, minimum is -1.487860e-05 + minimum charge density with core charge added is -1.487860e-05 + quench: [md: 0/100 scf: 8/30 step time: 0.95 scf time: 6.14 secs RMS[dV]: 1.45e-04 ] -average potential = -4.87e-17 -Davidson converged in 3 steps -@@ EIGENVALUE SUM = -5.540315 Ha +average potential = -1.16e-17 +Davidson converged in 2 steps + +FERMI ENERGY = -8.93820187 eV +@@ EIGENVALUE SUM = -5.540308 Ha @@ ION_ION = -33.182259 Ha -@@ ELECTROSTATIC = 15.648837 Ha -@@ VXC = -6.563228 Ha -@@ EXC = -5.059014 Ha -@@ TOTAL ENERGY = -21.569523 Ha -@@ estimated error = 2.91e-07 Ha +@@ ELECTROSTATIC = 15.648268 Ha +@@ VXC = -6.563386 Ha +@@ EXC = -5.059135 Ha +@@ TOTAL ENERGY = -21.570047 Ha +@@ estimated error = 1.55e-07 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -1.175213e-05 - minimum charge density with core charge added is -1.175213e-05 - quench: [md: 0/100 scf: 9/30 step time: 0.22 scf time: 2.26 secs RMS[dV]: 2.75e-04 ] + charge density is NEGATIVE after interpolation, minimum is -1.486781e-05 + minimum charge density with core charge added is -1.486781e-05 + quench: [md: 0/100 scf: 9/30 step time: 0.68 scf time: 6.82 secs RMS[dV]: 1.79e-04 ] -average potential = -3.11e-17 -Davidson converged in 3 steps -@@ EIGENVALUE SUM = -5.540343 Ha +average potential = 4.08e-17 +Davidson converged in 4 steps + +FERMI ENERGY = -8.93840698 eV +@@ EIGENVALUE SUM = -5.540237 Ha @@ ION_ION = -33.182259 Ha -@@ ELECTROSTATIC = 15.648872 Ha -@@ VXC = -6.563195 Ha -@@ EXC = -5.058988 Ha -@@ TOTAL ENERGY = -21.569523 Ha -@@ estimated error = 9.68e-09 Ha +@@ ELECTROSTATIC = 15.648197 Ha +@@ VXC = -6.563383 Ha +@@ EXC = -5.059132 Ha +@@ TOTAL ENERGY = -21.570047 Ha +@@ estimated error = 5.88e-09 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -1.175167e-05 - minimum charge density with core charge added is -1.175167e-05 + charge density is NEGATIVE after interpolation, minimum is -1.485971e-05 + minimum charge density with core charge added is -1.485971e-05 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 10 0] -29.1536 [2.000] -13.9476 [2.000] -11.6705 [2.000] -11.6705 [2.000] -8.9380 [2.000] -[kpt 0 10 1] -1.8738 [0.000] -1.8738 [0.000] -0.2286 [0.000] 1.1681 [0.000] +[kpt 0 10 0] -29.1519 [2.000] -13.9470 [2.000] -11.6707 [2.000] -11.6707 [2.000] -8.9384 [2.000] +[kpt 0 10 1] -1.8750 [0.000] -1.8750 [0.000] -0.2278 [0.000] 1.1677 [0.000] Total charge in supercell = 10.00000000 - quench: [md: 0/100 scf: 10/30 step time: 0.23 scf time: 2.49 secs RMS[dV]: 2.30e-05 ] + quench: [md: 0/100 scf: 10/30 step time: 0.83 scf time: 7.65 secs RMS[dV]: 2.89e-05 ] -average potential = 6.09e-18 +average potential = 1.68e-17 Davidson converged in 2 steps -@@ EIGENVALUE SUM = -5.540366 Ha -@@ ION_ION = -33.182259 Ha -@@ ELECTROSTATIC = 15.648896 Ha -@@ VXC = -6.563189 Ha -@@ EXC = -5.058983 Ha -@@ TOTAL ENERGY = -21.569523 Ha -@@ estimated error = 1.18e-09 Ha -Charge density mixing: Broyden - - charge density is NEGATIVE after interpolation, minimum is -1.175175e-05 - minimum charge density with core charge added is -1.175175e-05 - quench: [md: 0/100 scf: 11/30 step time: 0.21 scf time: 2.70 secs RMS[dV]: 5.67e-05 ] - -average potential = 1.22e-17 -Davidson converged in 4 steps -@@ EIGENVALUE SUM = -5.540358 Ha +FERMI ENERGY = -8.93838080 eV +@@ EIGENVALUE SUM = -5.540271 Ha @@ ION_ION = -33.182259 Ha -@@ ELECTROSTATIC = 15.648887 Ha -@@ VXC = -6.563192 Ha -@@ EXC = -5.058985 Ha -@@ TOTAL ENERGY = -21.569523 Ha -@@ estimated error = 7.23e-11 Ha +@@ ELECTROSTATIC = 15.648233 Ha +@@ VXC = -6.563377 Ha +@@ EXC = -5.059127 Ha +@@ TOTAL ENERGY = -21.570047 Ha +@@ estimated error = 5.65e-10 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -1.175157e-05 - minimum charge density with core charge added is -1.175157e-05 - quench: [md: 0/100 scf: 12/30 step time: 0.24 scf time: 2.94 secs RMS[dV]: 5.67e-06 ] + charge density is NEGATIVE after interpolation, minimum is -1.486061e-05 + minimum charge density with core charge added is -1.486061e-05 + quench: [md: 0/100 scf: 11/30 step time: 0.56 scf time: 8.20 secs RMS[dV]: 2.00e-05 ] -average potential = -1.83e-18 -Davidson converged in 1 steps -@@ EIGENVALUE SUM = -5.540364 Ha +average potential = 1.49e-17 +Davidson converged in 2 steps + +FERMI ENERGY = -8.93837931 eV +@@ EIGENVALUE SUM = -5.540254 Ha @@ ION_ION = -33.182259 Ha -@@ ELECTROSTATIC = 15.648894 Ha -@@ VXC = -6.563190 Ha -@@ EXC = -5.058984 Ha -@@ TOTAL ENERGY = -21.569523 Ha -@@ estimated error = 3.07e-11 Ha +@@ ELECTROSTATIC = 15.648214 Ha +@@ VXC = -6.563382 Ha +@@ EXC = -5.059131 Ha +@@ TOTAL ENERGY = -21.570047 Ha +@@ estimated error = 1.05e-10 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -1.175157e-05 - minimum charge density with core charge added is -1.175157e-05 - quench: [md: 0/100 scf: 13/30 step time: 0.21 scf time: 3.15 secs RMS[dV]: 5.24e-06 ] + charge density is NEGATIVE after interpolation, minimum is -1.485964e-05 + minimum charge density with core charge added is -1.485964e-05 + quench: [md: 0/100 scf: 12/30 step time: 0.62 scf time: 8.82 secs RMS[dV]: 4.90e-06 ] -average potential = 1.01e-17 -Davidson converged in 1 steps -@@ EIGENVALUE SUM = -5.540366 Ha +average potential = -2.63e-17 +Davidson converged in 2 steps + +FERMI ENERGY = -8.93837012 eV +@@ EIGENVALUE SUM = -5.540260 Ha @@ ION_ION = -33.182259 Ha -@@ ELECTROSTATIC = 15.648896 Ha -@@ VXC = -6.563190 Ha -@@ EXC = -5.058984 Ha -@@ TOTAL ENERGY = -21.569523 Ha -@@ estimated error = 2.54e-12 Ha +@@ ELECTROSTATIC = 15.648221 Ha +@@ VXC = -6.563380 Ha +@@ EXC = -5.059129 Ha +@@ TOTAL ENERGY = -21.570047 Ha +@@ estimated error = 4.49e-11 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -1.175155e-05 - minimum charge density with core charge added is -1.175155e-05 - quench: [md: 0/100 scf: 14/30 step time: 0.21 scf time: 3.36 secs RMS[dV]: 2.11e-06 ] + charge density is NEGATIVE after interpolation, minimum is -1.485932e-05 + minimum charge density with core charge added is -1.485932e-05 + quench: [md: 0/100 scf: 13/30 step time: 0.48 scf time: 9.30 secs RMS[dV]: 5.03e-06 ] -average potential = 4.57e-18 +average potential = -7.16e-18 Davidson converged in 1 steps -@@ EIGENVALUE SUM = -5.540366 Ha + +FERMI ENERGY = -8.93837583 eV +@@ EIGENVALUE SUM = -5.540262 Ha @@ ION_ION = -33.182259 Ha -@@ ELECTROSTATIC = 15.648895 Ha -@@ VXC = -6.563190 Ha -@@ EXC = -5.058984 Ha -@@ TOTAL ENERGY = -21.569523 Ha -@@ estimated error = 2.20e-13 Ha +@@ ELECTROSTATIC = 15.648223 Ha +@@ VXC = -6.563379 Ha +@@ EXC = -5.059129 Ha +@@ TOTAL ENERGY = -21.570047 Ha +@@ estimated error = 6.67e-13 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -1.175160e-05 - minimum charge density with core charge added is -1.175160e-05 - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 - -[kpt 0 15 0] -29.1537 [2.000] -13.9476 [2.000] -11.6705 [2.000] -11.6705 [2.000] -8.9381 [2.000] -[kpt 0 15 1] -1.8738 [0.000] -1.8738 [0.000] -0.2284 [0.000] 1.1675 [0.000] - - - -Total charge in supercell = 10.00000000 - quench: [md: 0/100 scf: 15/30 step time: 0.25 scf time: 3.61 secs RMS[dV]: 1.74e-06 ] + charge density is NEGATIVE after interpolation, minimum is -1.485909e-05 + minimum charge density with core charge added is -1.485909e-05 + quench: [md: 0/100 scf: 14/30 step time: 0.49 scf time: 9.79 secs RMS[dV]: 5.00e-07 ] - Convergence criterion reached: Energy variation (5.48e-14) is lower than threshold (1.00e-13) + Convergence criterion reached: Energy variation (3.44e-14) is lower than threshold (1.00e-13) potential convergence has been achieved. stopping ... -[ 0 16 16 6 ] Quench.cpp: final total energy = -21.56952277 Ha +[ 0 15 15 17 ] Quench.cpp: final total energy = -21.57004742 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 16 0] -29.1537 [2.000] -13.9476 [2.000] -11.6705 [2.000] -11.6705 [2.000] -8.9381 [2.000] -[kpt 0 16 1] -1.8738 [0.000] -1.8738 [0.000] -0.2284 [0.000] 1.1675 [0.000] +[kpt 0 15 0] -29.1521 [2.000] -13.9471 [2.000] -11.6708 [2.000] -11.6708 [2.000] -8.9384 [2.000] +[kpt 0 15 1] -1.8750 [0.000] -1.8750 [0.000] -0.2278 [0.000] 1.1673 [0.000] Total charge in supercell = 10.00000000 - volume and energy per atom = 432.10661840 -293.46828885 eV + volume and energy per atom = 432.10661840 -293.47542699 eV + + Vdd took 0.000632 seconds + + write_data: Opening output file 'Waves/wave.out.restart' failed + Trying to create subdirectory in case it does not exist + + Creating directory Waves successfully - Vdd took 0.000723 seconds WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 24 files = 0.6 Mb -WriteData: writing took 0.0 seconds, writing speed 53.505 Mbps +WriteData: total size of each of the 16 files = 1.1 Mb +WriteData: writing took 0.0 seconds, writing speed 48.994 Mbps WriteRestart: writing took 0.0 seconds @@ -471,143 +507,238 @@ WriteRestart: writing took 0.0 seconds Charge analysis using: Voronoi Deformation Density @ION Ion Species X Y Z Charge FX FY FZ Movable -@ION 1 C 7.9300000 9.0000000 9.0000000 0.081 -0.0011658 0.0000000 0.0000000 1 1 1 -@ION 2 O 10.0700000 9.0000000 9.0000000 -0.081 0.0010929 -0.0000000 0.0000000 1 1 1 +@ION 1 C 7.9300000 9.0000000 9.0000000 0.081 -0.0009936 -0.0000000 -0.0000000 1 1 1 +@ION 2 O 10.0700000 9.0000000 9.0000000 -0.081 0.0008172 -0.0000000 -0.0000001 1 1 1 - mean FX = 0.00112933 Ha/a0 - mean FY = 0.00000000 Ha/a0 - mean FZ = 0.00000003 Ha/a0 + mean FX = 0.00090543 Ha/a0 + mean FY = 0.00000001 Ha/a0 + mean FZ = 0.00000004 Ha/a0 - max FX = 0.00116579 Ha/a0 (ion 1) - max FY = 0.00000000 Ha/a0 (ion 1) - max FZ = 0.00000005 Ha/a0 (ion 2) - max F[x,y,z] = 0.00116579 Ha/a0 - max |F| = 0.00116579 Ha/a0 (ion 1) -[ 0 16 16 6 ] write_force.cpp: tolerance = 0.00010000 Ha/a0 + max FX = 0.00099362 Ha/a0 (ion 1) + max FY = 0.00000003 Ha/a0 (ion 2) + max FZ = 0.00000007 Ha/a0 (ion 2) + max F[x,y,z] = 0.00099362 Ha/a0 + max |F| = 0.00099362 Ha/a0 (ion 1) +[ 0 15 15 17 ] write_force.cpp: tolerance = 0.00010000 Ha/a0 - sum FX = -0.00007292 Ha/a0 - sum FY = 0.00000000 Ha/a0 - sum FZ = 0.00000005 Ha/a0 - Average = 0.00002433 Ha/a0 - sqrt < F^2 > = 0.00065236 Ha/a0 + sum FX = -0.00017639 Ha/a0 + sum FY = -0.00000003 Ha/a0 + sum FZ = -0.00000008 Ha/a0 + Average = 0.00005883 Ha/a0 + sqrt < F^2 > = 0.00052522 Ha/a0 WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 24 files = 0.6 Mb -WriteData: writing took 0.0 seconds, writing speed 56.755 Mbps +WriteData: total size of each of the 16 files = 1.1 Mb +WriteData: writing took 0.0 seconds, writing speed 49.237 Mbps WriteRestart: writing took 0.0 seconds relax: ---------- [rlx: 1/100] ---------- + bfgs: energy error = 0.000000e+00 + bfgs: gradient error = 1.987245e-03 + bfgs: cell grad error = 9.994273e+00 Davidson converged in 1 steps -@@ EIGENVALUE SUM = -5.540314 Ha -@@ ION_ION = -33.182260 Ha -@@ ELECTROSTATIC = 15.648847 Ha -@@ VXC = -6.563182 Ha -@@ EXC = -5.058977 Ha -@@ TOTAL ENERGY = -21.569523 Ha + +FERMI ENERGY = -8.93138664 eV +@@ EIGENVALUE SUM = -5.532073 Ha +@@ ION_ION = -33.182379 Ha +@@ ELECTROSTATIC = 15.640496 Ha +@@ VXC = -6.562028 Ha +@@ EXC = -5.058111 Ha +@@ TOTAL ENERGY = -21.570039 Ha @@ estimated error = **************** Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -1.175163e-05 - minimum charge density with core charge added is -1.175163e-05 + charge density is NEGATIVE after interpolation, minimum is -1.484613e-05 + minimum charge density with core charge added is -1.484613e-05 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 0 0] -29.1535 [2.000] -13.9475 [2.000] -11.6704 [2.000] -11.6704 [2.000] -8.9381 [2.000] -[kpt 0 0 1] -1.8739 [0.000] -1.8739 [0.000] -0.2284 [0.000] 1.1675 [0.000] +[kpt 0 0 0] -29.1077 [2.000] -13.9398 [2.000] -11.6444 [2.000] -11.6444 [2.000] -8.9314 [2.000] +[kpt 0 0 1] -1.8846 [0.000] -1.8846 [0.000] -0.2278 [0.000] 1.1669 [0.000] Total charge in supercell = 10.00000000 - quench: [md: 1/100 scf: 0/30 step time: 0.20 scf time: 0.21 secs RMS[dV]: 1.60e-06 ] + quench: [md: 1/100 scf: 0/30 step time: 0.40 scf time: 0.42 secs RMS[dV]: 2.37e-04 ] -average potential = -8.22e-18 +average potential = -1.43e-17 Davidson converged in 4 steps -@@ EIGENVALUE SUM = -5.540340 Ha -@@ ION_ION = -33.182260 Ha -@@ ELECTROSTATIC = 15.648875 Ha -@@ VXC = -6.563174 Ha -@@ EXC = -5.058972 Ha -@@ TOTAL ENERGY = -21.569523 Ha -@@ estimated error = 1.24e-10 Ha + +FERMI ENERGY = -8.95054169 eV +@@ EIGENVALUE SUM = -5.538084 Ha +@@ ION_ION = -33.182379 Ha +@@ ELECTROSTATIC = 15.646902 Ha +@@ VXC = -6.560282 Ha +@@ EXC = -5.056764 Ha +@@ TOTAL ENERGY = -21.570043 Ha +@@ estimated error = 3.30e-06 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -1.175166e-05 - minimum charge density with core charge added is -1.175166e-05 - quench: [md: 1/100 scf: 1/30 step time: 0.23 scf time: 0.45 secs RMS[dV]: 7.05e-06 ] + charge density is NEGATIVE after interpolation, minimum is -1.485162e-05 + minimum charge density with core charge added is -1.485162e-05 + quench: [md: 1/100 scf: 1/30 step time: 0.81 scf time: 1.23 secs RMS[dV]: 2.01e-04 ] -average potential = 8.53e-18 +average potential = 3.24e-17 Davidson converged in 2 steps -@@ EIGENVALUE SUM = -5.540340 Ha -@@ ION_ION = -33.182260 Ha -@@ ELECTROSTATIC = 15.648874 Ha -@@ VXC = -6.563175 Ha -@@ EXC = -5.058972 Ha -@@ TOTAL ENERGY = -21.569523 Ha -@@ estimated error = 2.04e-11 Ha + +FERMI ENERGY = -8.94389293 eV +@@ EIGENVALUE SUM = -5.536469 Ha +@@ ION_ION = -33.182379 Ha +@@ ELECTROSTATIC = 15.645164 Ha +@@ VXC = -6.560819 Ha +@@ EXC = -5.057178 Ha +@@ TOTAL ENERGY = -21.570043 Ha +@@ estimated error = 8.49e-07 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -1.175168e-05 - minimum charge density with core charge added is -1.175168e-05 - quench: [md: 1/100 scf: 2/30 step time: 0.21 scf time: 0.66 secs RMS[dV]: 1.07e-06 ] + charge density is NEGATIVE after interpolation, minimum is -1.488155e-05 + minimum charge density with core charge added is -1.488155e-05 + quench: [md: 1/100 scf: 2/30 step time: 0.40 scf time: 1.62 secs RMS[dV]: 1.13e-04 ] -average potential = -2.13e-17 +average potential = 3.11e-17 +Davidson converged in 3 steps + +FERMI ENERGY = -8.94259721 eV +@@ EIGENVALUE SUM = -5.535978 Ha +@@ ION_ION = -33.182379 Ha +@@ ELECTROSTATIC = 15.644632 Ha +@@ VXC = -6.560993 Ha +@@ EXC = -5.057311 Ha +@@ TOTAL ENERGY = -21.570043 Ha +@@ estimated error = 8.00e-08 Ha +Charge density mixing: Broyden + + charge density is NEGATIVE after interpolation, minimum is -1.487719e-05 + minimum charge density with core charge added is -1.487719e-05 + quench: [md: 1/100 scf: 3/30 step time: 0.80 scf time: 2.42 secs RMS[dV]: 1.18e-04 ] + + +average potential = 3.44e-17 Davidson converged in 1 steps -@@ EIGENVALUE SUM = -5.540340 Ha -@@ ION_ION = -33.182260 Ha -@@ ELECTROSTATIC = 15.648875 Ha -@@ VXC = -6.563175 Ha -@@ EXC = -5.058972 Ha -@@ TOTAL ENERGY = -21.569523 Ha -@@ estimated error = 3.99e-12 Ha + +FERMI ENERGY = -8.94218130 eV +@@ EIGENVALUE SUM = -5.536167 Ha +@@ ION_ION = -33.182379 Ha +@@ ELECTROSTATIC = 15.644833 Ha +@@ VXC = -6.560942 Ha +@@ EXC = -5.057272 Ha +@@ TOTAL ENERGY = -21.570043 Ha +@@ estimated error = 7.71e-08 Ha +Charge density mixing: Broyden + + charge density is NEGATIVE after interpolation, minimum is -1.486353e-05 + minimum charge density with core charge added is -1.486353e-05 + quench: [md: 1/100 scf: 4/30 step time: 0.45 scf time: 2.87 secs RMS[dV]: 2.80e-05 ] + + +average potential = -3.84e-17 +Davidson converged in 3 steps + +FERMI ENERGY = -8.94234171 eV +@@ EIGENVALUE SUM = -5.536122 Ha +@@ ION_ION = -33.182379 Ha +@@ ELECTROSTATIC = 15.644788 Ha +@@ VXC = -6.560938 Ha +@@ EXC = -5.057268 Ha +@@ TOTAL ENERGY = -21.570043 Ha +@@ estimated error = 3.21e-09 Ha +Charge density mixing: Broyden + + charge density is NEGATIVE after interpolation, minimum is -1.486174e-05 + minimum charge density with core charge added is -1.486174e-05 + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 + +[kpt 0 5 0] -29.1247 [2.000] -13.9477 [2.000] -11.6540 [2.000] -11.6540 [2.000] -8.9423 [2.000] +[kpt 0 5 1] -1.8935 [0.000] -1.8935 [0.000] -0.2281 [0.000] 1.1664 [0.000] + + + +Total charge in supercell = 10.00000000 + quench: [md: 1/100 scf: 5/30 step time: 0.83 scf time: 3.70 secs RMS[dV]: 2.58e-05 ] + + +average potential = -4.11e-17 +Davidson converged in 2 steps + +FERMI ENERGY = -8.94236233 eV +@@ EIGENVALUE SUM = -5.536130 Ha +@@ ION_ION = -33.182379 Ha +@@ ELECTROSTATIC = 15.644796 Ha +@@ VXC = -6.560934 Ha +@@ EXC = -5.057265 Ha +@@ TOTAL ENERGY = -21.570043 Ha +@@ estimated error = 2.83e-10 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -1.175172e-05 - minimum charge density with core charge added is -1.175172e-05 - quench: [md: 1/100 scf: 3/30 step time: 0.21 scf time: 0.87 secs RMS[dV]: 6.89e-06 ] + charge density is NEGATIVE after interpolation, minimum is -1.485927e-05 + minimum charge density with core charge added is -1.485927e-05 + quench: [md: 1/100 scf: 6/30 step time: 0.61 scf time: 4.31 secs RMS[dV]: 2.53e-05 ] -average potential = -6.09e-18 +average potential = 8.07e-18 +Davidson converged in 3 steps + +FERMI ENERGY = -8.94234715 eV +@@ EIGENVALUE SUM = -5.536127 Ha +@@ ION_ION = -33.182379 Ha +@@ ELECTROSTATIC = 15.644794 Ha +@@ VXC = -6.560935 Ha +@@ EXC = -5.057266 Ha +@@ TOTAL ENERGY = -21.570043 Ha +@@ estimated error = 1.11e-11 Ha +Charge density mixing: Broyden + + charge density is NEGATIVE after interpolation, minimum is -1.485945e-05 + minimum charge density with core charge added is -1.485945e-05 + quench: [md: 1/100 scf: 7/30 step time: 0.78 scf time: 5.09 secs RMS[dV]: 6.88e-06 ] + + +average potential = -3.96e-18 Davidson converged in 1 steps -@@ EIGENVALUE SUM = -5.540340 Ha -@@ ION_ION = -33.182260 Ha -@@ ELECTROSTATIC = 15.648874 Ha -@@ VXC = -6.563175 Ha -@@ EXC = -5.058972 Ha -@@ TOTAL ENERGY = -21.569523 Ha -@@ estimated error = 1.35e-13 Ha + +FERMI ENERGY = -8.94235216 eV +@@ EIGENVALUE SUM = -5.536129 Ha +@@ ION_ION = -33.182379 Ha +@@ ELECTROSTATIC = 15.644795 Ha +@@ VXC = -6.560935 Ha +@@ EXC = -5.057265 Ha +@@ TOTAL ENERGY = -21.570043 Ha +@@ estimated error = 2.66e-12 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -1.175173e-05 - minimum charge density with core charge added is -1.175173e-05 - quench: [md: 1/100 scf: 4/30 step time: 0.25 scf time: 1.11 secs RMS[dV]: 1.41e-07 ] + charge density is NEGATIVE after interpolation, minimum is -1.485945e-05 + minimum charge density with core charge added is -1.485945e-05 + quench: [md: 1/100 scf: 8/30 step time: 0.41 scf time: 5.50 secs RMS[dV]: 7.00e-06 ] - Convergence criterion reached: Energy variation (2.53e-14) is lower than threshold (1.00e-13) + Convergence criterion reached: Energy variation (6.12e-14) is lower than threshold (1.00e-13) potential convergence has been achieved. stopping ... -[ 1 5 21 8 ] Quench.cpp: final total energy = -21.56952280 Ha +[ 1 9 24 23 ] Quench.cpp: final total energy = -21.57004311 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 5 0] -29.1536 [2.000] -13.9476 [2.000] -11.6704 [2.000] -11.6704 [2.000] -8.9381 [2.000] -[kpt 0 5 1] -1.8739 [0.000] -1.8739 [0.000] -0.2284 [0.000] 1.1672 [0.000] +[kpt 0 9 0] -29.1247 [2.000] -13.9477 [2.000] -11.6541 [2.000] -11.6541 [2.000] -8.9424 [2.000] +[kpt 0 9 1] -1.8935 [0.000] -1.8935 [0.000] -0.2281 [0.000] 1.1664 [0.000] Total charge in supercell = 10.00000000 - volume and energy per atom = 432.10661840 -293.46828916 eV + volume and energy per atom = 432.10661840 -293.47536844 eV - Vdd took 0.000731 seconds + Vdd took 0.000628 seconds WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 24 files = 0.6 Mb -WriteData: writing took 0.0 seconds, writing speed 53.541 Mbps +WriteData: total size of each of the 16 files = 1.1 Mb +WriteData: writing took 0.0 seconds, writing speed 49.053 Mbps WriteRestart: writing took 0.0 seconds @@ -616,217 +747,239 @@ WriteRestart: writing took 0.0 seconds Charge analysis using: Voronoi Deformation Density @ION Ion Species X Y Z Charge FX FY FZ Movable -@ION 1 C 7.9299883 9.0000000 9.0000000 0.079 -0.0011396 0.0000000 -0.0000000 1 1 1 -@ION 2 O 10.0700109 9.0000000 9.0000000 -0.079 0.0010683 -0.0000000 -0.0000000 1 1 1 - - mean FX = 0.00110395 Ha/a0 - mean FY = 0.00000000 Ha/a0 - mean FZ = 0.00000001 Ha/a0 - - max FX = 0.00113964 Ha/a0 (ion 1) - max FY = 0.00000000 Ha/a0 (ion 1) - max FZ = 0.00000001 Ha/a0 (ion 2) - max F[x,y,z] = 0.00113964 Ha/a0 - max |F| = 0.00113964 Ha/a0 (ion 1) -[ 1 5 21 8 ] write_force.cpp: tolerance = 0.00010000 Ha/a0 - - sum FX = -0.00007137 Ha/a0 - sum FY = 0.00000000 Ha/a0 - sum FZ = -0.00000002 Ha/a0 - Average = 0.00002380 Ha/a0 - sqrt < F^2 > = 0.00063770 Ha/a0 +@ION 1 C 7.9280128 9.0000000 9.0000000 0.080 0.0031873 -0.0000000 0.0000000 1 1 1 +@ION 2 O 10.0716345 8.9999999 8.9999999 -0.080 -0.0033460 -0.0000000 0.0000000 1 1 1 + + mean FX = 0.00326665 Ha/a0 + mean FY = 0.00000003 Ha/a0 + mean FZ = 0.00000003 Ha/a0 + + max FX = 0.00334602 Ha/a0 (ion 2) + max FY = 0.00000005 Ha/a0 (ion 2) + max FZ = 0.00000004 Ha/a0 (ion 2) + max F[x,y,z] = 0.00334602 Ha/a0 + max |F| = 0.00334602 Ha/a0 (ion 2) +[ 1 9 24 24 ] write_force.cpp: tolerance = 0.00010000 Ha/a0 + + sum FX = -0.00015873 Ha/a0 + sum FY = -0.00000006 Ha/a0 + sum FZ = 0.00000006 Ha/a0 + Average = 0.00005295 Ha/a0 + sqrt < F^2 > = 0.00188656 Ha/a0 WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 24 files = 0.6 Mb -WriteData: writing took 0.0 seconds, writing speed 54.382 Mbps +WriteData: total size of each of the 16 files = 1.1 Mb +WriteData: writing took 0.0 seconds, writing speed 49.472 Mbps WriteRestart: writing took 0.0 seconds relax: ---------- [rlx: 2/100] ---------- +bfgs: step not accepted + bfgs: energy error = 8.607379e-06 + bfgs: gradient error = 6.692031e-03 + bfgs: cell grad error = 9.994273e+00 Davidson converged in 1 steps -@@ EIGENVALUE SUM = -5.538143 Ha -@@ ION_ION = -33.182293 Ha -@@ ELECTROSTATIC = 15.646802 Ha -@@ VXC = -6.562799 Ha -@@ EXC = -5.058689 Ha -@@ TOTAL ENERGY = -21.569523 Ha + +FERMI ENERGY = -8.95872579 eV +@@ EIGENVALUE SUM = -5.546588 Ha +@@ ION_ION = -33.182285 Ha +@@ ELECTROSTATIC = 15.655143 Ha +@@ VXC = -6.560898 Ha +@@ EXC = -5.057216 Ha +@@ TOTAL ENERGY = -21.570048 Ha @@ estimated error = **************** Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -1.175405e-05 - minimum charge density with core charge added is -1.175405e-05 + charge density is NEGATIVE after interpolation, minimum is -1.483165e-05 + minimum charge density with core charge added is -1.483165e-05 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 0 0] -29.1416 [2.000] -13.9457 [2.000] -11.6633 [2.000] -11.6633 [2.000] -8.9363 [2.000] -[kpt 0 0 1] -1.8766 [0.000] -1.8766 [0.000] -0.2284 [0.000] 1.1671 [0.000] +[kpt 0 0 0] -29.1765 [2.000] -13.9612 [2.000] -11.6843 [2.000] -11.6843 [2.000] -8.9587 [2.000] +[kpt 0 0 1] -1.8948 [0.000] -1.8948 [0.000] -0.2283 [0.000] 1.1664 [0.000] Total charge in supercell = 10.00000000 - quench: [md: 2/100 scf: 0/30 step time: 0.20 scf time: 0.21 secs RMS[dV]: 6.53e-05 ] + quench: [md: 2/100 scf: 0/30 step time: 0.35 scf time: 0.36 secs RMS[dV]: 2.18e-04 ] -average potential = -1.40e-17 -Davidson converged in 4 steps -@@ EIGENVALUE SUM = -5.539290 Ha -@@ ION_ION = -33.182293 Ha -@@ ELECTROSTATIC = 15.648025 Ha -@@ VXC = -6.562467 Ha -@@ EXC = -5.058433 Ha -@@ TOTAL ENERGY = -21.569523 Ha -@@ estimated error = 2.29e-07 Ha +average potential = -9.59e-18 +Davidson converged in 2 steps + +FERMI ENERGY = -8.92612528 eV +@@ EIGENVALUE SUM = -5.536425 Ha +@@ ION_ION = -33.182285 Ha +@@ ELECTROSTATIC = 15.644336 Ha +@@ VXC = -6.563714 Ha +@@ EXC = -5.059387 Ha +@@ TOTAL ENERGY = -21.570048 Ha +@@ estimated error = 1.02e-05 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -1.175468e-05 - minimum charge density with core charge added is -1.175468e-05 - quench: [md: 2/100 scf: 1/30 step time: 0.23 scf time: 0.45 secs RMS[dV]: 6.49e-05 ] + charge density is NEGATIVE after interpolation, minimum is -1.487229e-05 + minimum charge density with core charge added is -1.487229e-05 + quench: [md: 2/100 scf: 1/30 step time: 0.60 scf time: 0.96 secs RMS[dV]: 2.19e-04 ] -average potential = 2.44e-17 +average potential = -2.03e-17 Davidson converged in 2 steps -@@ EIGENVALUE SUM = -5.539236 Ha -@@ ION_ION = -33.182293 Ha -@@ ELECTROSTATIC = 15.647963 Ha -@@ VXC = -6.562501 Ha -@@ EXC = -5.058459 Ha -@@ TOTAL ENERGY = -21.569523 Ha -@@ estimated error = 3.69e-08 Ha + +FERMI ENERGY = -8.93842811 eV +@@ EIGENVALUE SUM = -5.538188 Ha +@@ ION_ION = -33.182285 Ha +@@ ELECTROSTATIC = 15.646230 Ha +@@ VXC = -6.563154 Ha +@@ EXC = -5.058958 Ha +@@ TOTAL ENERGY = -21.570048 Ha +@@ estimated error = 2.09e-06 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -1.175418e-05 - minimum charge density with core charge added is -1.175418e-05 - quench: [md: 2/100 scf: 2/30 step time: 0.21 scf time: 0.66 secs RMS[dV]: 3.83e-05 ] + charge density is NEGATIVE after interpolation, minimum is -1.486492e-05 + minimum charge density with core charge added is -1.486492e-05 + quench: [md: 2/100 scf: 2/30 step time: 0.54 scf time: 1.50 secs RMS[dV]: 1.32e-04 ] -average potential = -6.09e-18 -Davidson converged in 3 steps -@@ EIGENVALUE SUM = -5.539280 Ha -@@ ION_ION = -33.182293 Ha -@@ ELECTROSTATIC = 15.648007 Ha -@@ VXC = -6.562498 Ha -@@ EXC = -5.058457 Ha -@@ TOTAL ENERGY = -21.569523 Ha -@@ estimated error = 7.36e-09 Ha +average potential = -8.38e-18 +Davidson converged in 1 steps + +FERMI ENERGY = -8.93808690 eV +@@ EIGENVALUE SUM = -5.539365 Ha +@@ ION_ION = -33.182285 Ha +@@ ELECTROSTATIC = 15.647476 Ha +@@ VXC = -6.562856 Ha +@@ EXC = -5.058729 Ha +@@ TOTAL ENERGY = -21.570048 Ha +@@ estimated error = 8.11e-07 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -1.175462e-05 - minimum charge density with core charge added is -1.175462e-05 - quench: [md: 2/100 scf: 3/30 step time: 0.22 scf time: 0.88 secs RMS[dV]: 3.85e-05 ] + charge density is NEGATIVE after interpolation, minimum is -1.484865e-05 + minimum charge density with core charge added is -1.484865e-05 + quench: [md: 2/100 scf: 3/30 step time: 0.41 scf time: 1.91 secs RMS[dV]: 7.18e-05 ] -average potential = 6.18e-17 -Davidson converged in 2 steps -@@ EIGENVALUE SUM = -5.539225 Ha -@@ ION_ION = -33.182293 Ha -@@ ELECTROSTATIC = 15.647950 Ha -@@ VXC = -6.562511 Ha -@@ EXC = -5.058466 Ha -@@ TOTAL ENERGY = -21.569523 Ha -@@ estimated error = 1.16e-09 Ha +average potential = 2.74e-18 +Davidson converged in 3 steps + +FERMI ENERGY = -8.93944200 eV +@@ EIGENVALUE SUM = -5.539425 Ha +@@ ION_ION = -33.182285 Ha +@@ ELECTROSTATIC = 15.647547 Ha +@@ VXC = -6.562810 Ha +@@ EXC = -5.058694 Ha +@@ TOTAL ENERGY = -21.570048 Ha +@@ estimated error = 5.36e-08 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -1.175487e-05 - minimum charge density with core charge added is -1.175487e-05 - quench: [md: 2/100 scf: 4/30 step time: 0.22 scf time: 1.10 secs RMS[dV]: 1.29e-05 ] + charge density is NEGATIVE after interpolation, minimum is -1.485379e-05 + minimum charge density with core charge added is -1.485379e-05 + quench: [md: 2/100 scf: 4/30 step time: 0.70 scf time: 2.62 secs RMS[dV]: 8.68e-05 ] -average potential = 1.83e-17 -Davidson converged in 3 steps -@@ EIGENVALUE SUM = -5.539215 Ha -@@ ION_ION = -33.182293 Ha -@@ ELECTROSTATIC = 15.647940 Ha -@@ VXC = -6.562511 Ha -@@ EXC = -5.058466 Ha -@@ TOTAL ENERGY = -21.569523 Ha -@@ estimated error = 2.10e-10 Ha +average potential = -4.48e-17 +Davidson converged in 2 steps + +FERMI ENERGY = -8.93925321 eV +@@ EIGENVALUE SUM = -5.539367 Ha +@@ ION_ION = -33.182285 Ha +@@ ELECTROSTATIC = 15.647481 Ha +@@ VXC = -6.562841 Ha +@@ EXC = -5.058718 Ha +@@ TOTAL ENERGY = -21.570048 Ha +@@ estimated error = 8.19e-09 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -1.175462e-05 - minimum charge density with core charge added is -1.175462e-05 + charge density is NEGATIVE after interpolation, minimum is -1.485922e-05 + minimum charge density with core charge added is -1.485922e-05 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 5 0] -29.1461 [2.000] -13.9478 [2.000] -11.6659 [2.000] -11.6659 [2.000] -8.9392 [2.000] -[kpt 0 5 1] -1.8790 [0.000] -1.8790 [0.000] -0.2285 [0.000] 1.1669 [0.000] +[kpt 0 5 0] -29.1461 [2.000] -13.9473 [2.000] -11.6672 [2.000] -11.6672 [2.000] -8.9393 [2.000] +[kpt 0 5 1] -1.8790 [0.000] -1.8790 [0.000] -0.2279 [0.000] 1.1668 [0.000] Total charge in supercell = 10.00000000 - quench: [md: 2/100 scf: 5/30 step time: 0.23 scf time: 1.32 secs RMS[dV]: 1.45e-05 ] + quench: [md: 2/100 scf: 5/30 step time: 0.60 scf time: 3.22 secs RMS[dV]: 2.27e-05 ] -average potential = -2.86e-17 +average potential = 3.35e-18 Davidson converged in 2 steps -@@ EIGENVALUE SUM = -5.539216 Ha -@@ ION_ION = -33.182293 Ha -@@ ELECTROSTATIC = 15.647940 Ha -@@ VXC = -6.562511 Ha -@@ EXC = -5.058466 Ha -@@ TOTAL ENERGY = -21.569523 Ha -@@ estimated error = 3.16e-11 Ha + +FERMI ENERGY = -8.93924764 eV +@@ EIGENVALUE SUM = -5.539366 Ha +@@ ION_ION = -33.182285 Ha +@@ ELECTROSTATIC = 15.647480 Ha +@@ VXC = -6.562848 Ha +@@ EXC = -5.058724 Ha +@@ TOTAL ENERGY = -21.570048 Ha +@@ estimated error = 6.66e-10 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -1.175426e-05 - minimum charge density with core charge added is -1.175426e-05 - quench: [md: 2/100 scf: 6/30 step time: 0.21 scf time: 1.54 secs RMS[dV]: 3.12e-06 ] + charge density is NEGATIVE after interpolation, minimum is -1.485869e-05 + minimum charge density with core charge added is -1.485869e-05 + quench: [md: 2/100 scf: 6/30 step time: 0.66 scf time: 3.87 secs RMS[dV]: 2.00e-05 ] -average potential = 2.86e-17 -Davidson converged in 1 steps -@@ EIGENVALUE SUM = -5.539217 Ha -@@ ION_ION = -33.182293 Ha -@@ ELECTROSTATIC = 15.647941 Ha -@@ VXC = -6.562511 Ha -@@ EXC = -5.058466 Ha -@@ TOTAL ENERGY = -21.569523 Ha -@@ estimated error = 1.50e-12 Ha +average potential = -2.62e-17 +Davidson converged in 3 steps + +FERMI ENERGY = -8.93924122 eV +@@ EIGENVALUE SUM = -5.539363 Ha +@@ ION_ION = -33.182285 Ha +@@ ELECTROSTATIC = 15.647476 Ha +@@ VXC = -6.562847 Ha +@@ EXC = -5.058723 Ha +@@ TOTAL ENERGY = -21.570048 Ha +@@ estimated error = 3.70e-11 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -1.175415e-05 - minimum charge density with core charge added is -1.175415e-05 - quench: [md: 2/100 scf: 7/30 step time: 0.21 scf time: 1.75 secs RMS[dV]: 2.45e-06 ] + charge density is NEGATIVE after interpolation, minimum is -1.485931e-05 + minimum charge density with core charge added is -1.485931e-05 + quench: [md: 2/100 scf: 7/30 step time: 0.75 scf time: 4.62 secs RMS[dV]: 8.39e-06 ] -average potential = 1.86e-17 -Davidson converged in 1 steps -@@ EIGENVALUE SUM = -5.539217 Ha -@@ ION_ION = -33.182293 Ha -@@ ELECTROSTATIC = 15.647942 Ha -@@ VXC = -6.562511 Ha -@@ EXC = -5.058466 Ha -@@ TOTAL ENERGY = -21.569523 Ha -@@ estimated error = 1.75e-13 Ha +average potential = -1.57e-17 +Davidson converged in 2 steps + +FERMI ENERGY = -8.93924268 eV +@@ EIGENVALUE SUM = -5.539363 Ha +@@ ION_ION = -33.182285 Ha +@@ ELECTROSTATIC = 15.647476 Ha +@@ VXC = -6.562847 Ha +@@ EXC = -5.058723 Ha +@@ TOTAL ENERGY = -21.570048 Ha +@@ estimated error = 2.36e-12 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -1.175413e-05 - minimum charge density with core charge added is -1.175413e-05 - quench: [md: 2/100 scf: 8/30 step time: 0.25 scf time: 2.00 secs RMS[dV]: 1.09e-06 ] + charge density is NEGATIVE after interpolation, minimum is -1.485901e-05 + minimum charge density with core charge added is -1.485901e-05 + quench: [md: 2/100 scf: 8/30 step time: 0.60 scf time: 5.22 secs RMS[dV]: 5.26e-06 ] - Convergence criterion reached: Energy variation (2.12e-14) is lower than threshold (1.00e-13) + Convergence criterion reached: Energy variation (6.59e-14) is lower than threshold (1.00e-13) potential convergence has been achieved. stopping ... -[ 2 9 30 10 ] Quench.cpp: final total energy = -21.56952321 Ha +[ 2 9 33 29 ] Quench.cpp: final total energy = -21.57004777 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 9 0] -29.1461 [2.000] -13.9478 [2.000] -11.6659 [2.000] -11.6659 [2.000] -8.9392 [2.000] -[kpt 0 9 1] -1.8790 [0.000] -1.8790 [0.000] -0.2285 [0.000] 1.1668 [0.000] +[kpt 0 9 0] -29.1461 [2.000] -13.9472 [2.000] -11.6672 [2.000] -11.6672 [2.000] -8.9392 [2.000] +[kpt 0 9 1] -1.8790 [0.000] -1.8790 [0.000] -0.2279 [0.000] 1.1668 [0.000] Total charge in supercell = 10.00000000 - volume and energy per atom = 432.10661840 -293.46829475 eV + volume and energy per atom = 432.10661840 -293.47543178 eV - Vdd took 0.000722 seconds + Vdd took 0.000742 seconds WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 24 files = 0.6 Mb -WriteData: writing took 0.0 seconds, writing speed 53.488 Mbps +WriteData: total size of each of the 16 files = 1.1 Mb +WriteData: writing took 0.0 seconds, writing speed 48.960 Mbps WriteRestart: writing took 0.0 seconds @@ -835,29 +988,29 @@ WriteRestart: writing took 0.0 seconds Charge analysis using: Voronoi Deformation Density @ION Ion Species X Y Z Charge FX FY FZ Movable -@ION 1 C 7.9294811 9.0000000 9.0000000 0.079 0.0000008 0.0000000 0.0000000 1 1 1 -@ION 2 O 10.0704864 9.0000000 9.0000000 -0.079 -0.0000678 -0.0000000 0.0000000 1 1 1 +@ION 1 C 7.9295680 9.0000000 9.0000000 0.079 -0.0000795 -0.0000000 -0.0000000 1 1 1 +@ION 2 O 10.0703553 9.0000000 9.0000000 -0.079 -0.0000925 -0.0000001 0.0000001 1 1 1 - mean FX = 0.00003431 Ha/a0 - mean FY = 0.00000001 Ha/a0 - mean FZ = 0.00000001 Ha/a0 + mean FX = 0.00008598 Ha/a0 + mean FY = 0.00000004 Ha/a0 + mean FZ = 0.00000003 Ha/a0 - max FX = 0.00006780 Ha/a0 (ion 2) - max FY = 0.00000002 Ha/a0 (ion 2) - max FZ = 0.00000001 Ha/a0 (ion 1) - max F[x,y,z] = 0.00006780 Ha/a0 - max |F| = 0.00006780 Ha/a0 (ion 2) -[ 2 9 30 11 ] write_force.cpp: tolerance = 0.00010000 Ha/a0 + max FX = 0.00009249 Ha/a0 (ion 2) + max FY = 0.00000007 Ha/a0 (ion 2) + max FZ = 0.00000006 Ha/a0 (ion 2) + max F[x,y,z] = 0.00009249 Ha/a0 + max |F| = 0.00009249 Ha/a0 (ion 2) +[ 2 9 33 29 ] write_force.cpp: tolerance = 0.00010000 Ha/a0 - sum FX = -0.00006698 Ha/a0 - sum FY = -0.00000002 Ha/a0 - sum FZ = 0.00000001 Ha/a0 - Average = 0.00002234 Ha/a0 - sqrt < F^2 > = 0.00002768 Ha/a0 + sum FX = -0.00017196 Ha/a0 + sum FY = -0.00000007 Ha/a0 + sum FZ = 0.00000006 Ha/a0 + Average = 0.00005736 Ha/a0 + sqrt < F^2 > = 0.00004978 Ha/a0 WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 24 files = 0.6 Mb -WriteData: writing took 0.0 seconds, writing speed 56.816 Mbps +WriteData: total size of each of the 16 files = 1.1 Mb +WriteData: writing took 0.0 seconds, writing speed 48.793 Mbps WriteRestart: writing took 0.0 seconds force convergence has been achieved. stopping ... @@ -866,129 +1019,142 @@ force convergence has been achieved. stopping ... --------TIMING INFORMATION FOR Processor owned the most atoms---------------- Total time Per SCF/step -1-TOTAL 11.40 1.27 +1-TOTAL 29.40 3.27 ----------------------------------------------------------------------------- - 1-TOTAL: Init 2.30 0.26 - 1-TOTAL: run 9.10 1.01 + 1-TOTAL: Init 7.20 0.80 + 1-TOTAL: run 22.21 2.47 --------------------------------------------------------------------------- - 1-TOTAL: run: Force 1.00 0.11 - 1-TOTAL: run: ReinitIonicPotentials 0.34 0.04 - 1-TOTAL: run: Scf steps 6.67 0.74 + 1-TOTAL: run: Force 0.99 0.11 + 1-TOTAL: run: ReinitIonicPotentials 0.33 0.04 + 1-TOTAL: run: Scf steps 20.46 2.27 -2-Force 1.00 0.11 +2-Force 0.99 0.11 ----------------------------------------------------------------------------- - 2-Force: core correction 0.18 0.02 - 2-Force: corrections 0.20 0.02 + 2-Force: core correction 0.00 0.00 + 2-Force: corrections 0.21 0.02 2-Force: ion-ion 0.00 0.00 - 2-Force: local 0.38 0.04 - 2-Force: non-local 0.24 0.03 - 2-Force: non-local-betaxpsi 0.01 0.00 + 2-Force: local 0.41 0.05 + 2-Force: non-local 0.37 0.04 + 2-Force: non-local-betaxpsi 0.06 0.01 2-Force: non-local-nlforce_par_Q 0.17 0.02 2-Force: non-local-partial gamma 0.00 0.00 2-Force: non-local-veff grad 0.16 0.02 -2-Init 2.30 0.26 +2-Init 7.20 0.80 ----------------------------------------------------------------------------- - 2-Init: GetNewRho 0.06 0.01 - 2-Init: KpointClass 0.54 0.06 - 2-Init: LcaoGetPsi 0.01 0.00 + 2-Init: GetNewRho 0.03 0.00 + 2-Init: KpointClass 0.36 0.04 + 2-Init: LcaoGetPsi 0.02 0.00 2-Init: LcaoGetRho 0.01 0.00 - 2-Init: ReinitIonicPotentials 0.18 0.02 - 2-Init: betaxpsi 0.00 0.00 - 2-Init: exchange/correlation 0.06 0.01 - 2-Init: hartree 0.04 0.00 + 2-Init: ReinitIonicPotentials 0.17 0.02 + 2-Init: betaxpsi 0.02 0.00 + 2-Init: exchange/correlation 0.05 0.01 + 2-Init: hartree 0.05 0.01 2-Init: normalization 0.00 0.00 - 2-Init: qfunct 0.00 0.00 - 2-Init: radial potentials 1.23 0.14 - 2-Init: subdiag 0.01 0.00 - 2-Init: weights 0.10 0.01 + 2-Init: radial potentials 6.13 0.68 + 2-Init: subdiag 0.14 0.02 + 2-Init: weights 0.11 0.01 -2-Scf steps 6.67 0.74 +2-Scf steps 20.46 2.27 ----------------------------------------------------------------------------- - 2-Scf steps: Davidson 0.78 0.09 - 2-Scf steps: GetNewRho 1.89 0.21 - 2-Scf steps: Hartree 1.30 0.14 - 2-Scf steps: MgridSubspace 0.26 0.03 - 2-Scf steps: MixRho 0.34 0.04 - 2-Scf steps: exchange/correlation 1.14 0.13 - -3-MgridSubspace 0.26 0.03 + 2-Scf steps: Davidson 12.99 1.44 + 2-Scf steps: GetNewRho 1.06 0.12 + 2-Scf steps: Hartree 1.69 0.19 + 2-Scf steps: MgridSubspace 1.91 0.21 + 2-Scf steps: MixRho 0.37 0.04 + 2-Scf steps: exchange/correlation 1.35 0.15 + +3-MgridSubspace 1.91 0.21 ----------------------------------------------------------------------------- - 3-MgridSubspace: AppNls 0.01 0.00 - 3-MgridSubspace: Beta x psi 0.02 0.00 - 3-MgridSubspace: Diagonalization 0.02 0.00 - 3-MgridSubspace: Mg_eig 0.20 0.02 + 3-MgridSubspace: AppNls 0.03 0.00 + 3-MgridSubspace: Beta x psi 0.14 0.02 + 3-MgridSubspace: Diagonalization 0.21 0.02 + 3-MgridSubspace: Mg_eig 0.00 0.00 -3-ReinitIonicPotentials 0.52 0.06 +3-ReinitIonicPotentials 0.50 0.06 ----------------------------------------------------------------------------- - 3-ReinitIonicPotentials: GetNlop 0.01 0.00 - 3-ReinitIonicPotentials: GetWeight 0.46 0.05 + 3-ReinitIonicPotentials: GetNlop 0.02 0.00 + 3-ReinitIonicPotentials: GetWeight 0.39 0.04 3-ReinitIonicPotentials: get_QI 0.00 0.00 3-ReinitIonicPotentials: get_qqq 0.00 0.00 - 3-ReinitIonicPotentials: init_nuc 0.06 0.01 + 3-ReinitIonicPotentials: init_nuc 0.09 0.01 -4-Diagonalization 0.03 0.00 +4-Diagonalization 0.35 0.04 ----------------------------------------------------------------------------- - 4-Diagonalization: AppNls 0.01 0.00 - 4-Diagonalization: Eigensolver 0.00 0.00 - 4-Diagonalization: Update orbitals 0.00 0.00 - 4-Diagonalization: apply operators 0.02 0.00 + 4-Diagonalization: Eigensolver 0.02 0.00 + 4-Diagonalization: Hpsi 0.27 0.03 + 4-Diagonalization: Update orbitals 0.01 0.00 4-Diagonalization: dsygvx/zhegvx/folded 0.00 0.00 - 4-Diagonalization: lapack 0.00 0.00 - 4-Diagonalization: matrix setup/reduce 0.00 0.00 + 4-Diagonalization: lapack 0.02 0.00 + 4-Diagonalization: matrix setup/reduce 0.05 0.01 -5-Functional 1.18 0.13 +5-Functional 1.38 0.15 ----------------------------------------------------------------------------- - 5-Functional: apply gradient 0.37 0.04 - 5-Functional: apply laplacian 0.04 0.00 - 5-Functional: libxc 0.05 0.01 - 5-Functional: vxc 1.14 0.13 - 5-Functional: vxc grad 0.54 0.06 - 5-Functional: vxc local 0.38 0.04 + 5-Functional: apply gradient 0.44 0.05 + 5-Functional: apply laplacian 0.20 0.02 + 5-Functional: libxc 0.15 0.02 + 5-Functional: vxc 1.36 0.15 + 5-Functional: vxc grad 0.87 0.10 + 5-Functional: vxc local 0.32 0.04 5-Functional: vxc nonlocal 0.00 0.00 -6-Davidson 0.78 0.09 +6-Davidson 12.99 1.44 +----------------------------------------------------------------------------- + 6-Davidson: Betaxpsi 1.02 0.11 + 6-Davidson: apply hamiltonian 4.03 0.45 + 6-Davidson: diagonalization 0.10 0.01 + 6-Davidson: generate residuals 0.20 0.02 + 6-Davidson: matrix setup/reduce 1.21 0.13 + 6-Davidson: normalization 0.67 0.07 + 6-Davidson: precondition 5.70 0.63 + 6-Davidson: rotate orbitals 0.04 0.00 + +AppNls 0.22 0.02 ----------------------------------------------------------------------------- - 6-Davidson: Betaxpsi 0.11 0.01 - 6-Davidson: apply hamiltonian 0.23 0.03 - 6-Davidson: diagonalization 0.01 0.00 - 6-Davidson: generate residuals 0.05 0.01 - 6-Davidson: matrix setup/reduce 0.08 0.01 - 6-Davidson: normalization 0.01 0.00 - 6-Davidson: precondition 0.28 0.03 - 6-Davidson: rotate orbitals 0.02 0.00 + AppNls: data_rearrange 0.00 0.00 + --------------------------------------------------------------------------- + AppNls: data_rearrange: alloc and zeros 0.00 0.00 + AppNls: data_rearrange: dnm 0.00 0.00 + AppNls: data_rearrange: sint 0.00 0.00 + AppNls: nv 0.18 0.02 + AppNls: nv_work 0.00 0.00 + +App_gradient 0.44 0.05 -App_gradient 0.37 0.04 +Compute Hpsi 0.27 0.03 +----------------------------------------------------------------------------- + Compute Hpsi: AppNls 0.02 0.00 + Compute Hpsi: Threaded Apply H 0.25 0.03 -GlobalSums 1.13 0.13 +GlobalSums 0.10 0.01 -Init 1.76 0.20 +Init 6.83 0.76 -Init Voronoi 0.03 0.00 +Init Voronoi 0.04 0.00 -Mix rho 0.34 0.04 +Mix rho 0.37 0.04 ----------------------------------------------------------------------------- - Mix rho: Broyden 0.33 0.04 + Mix rho: Broyden 0.32 0.04 Mix rho: Linear 0.00 0.00 -Orbital 0.00 0.00 +Orbital 0.01 0.00 ----------------------------------------------------------------------------- - Orbital: phase and set 0.00 0.00 - Orbital: proj cal 0.00 0.00 + Orbital: phase and set 0.01 0.00 + Orbital: proj cal 0.01 0.00 -VhPfft 1.25 0.14 +VhPfft 1.65 0.18 Weight 0.10 0.01 ----------------------------------------------------------------------------- - Weight: bcast 0.08 0.01 + Weight: bcast 0.05 0.01 Weight: phase and set 0.01 0.00 - Weight: proj cal 0.02 0.00 + Weight: proj cal 0.04 0.00 -radial beta 0.13 0.01 +radial beta 0.11 0.01 -weight fft_forward 0.00 0.00 +weight fft_forward 0.01 0.00 -weight fft_nldim 0.00 0.00 +weight fft_nldim 0.01 0.00 weight fold 0.00 0.00 @@ -996,10 +1162,10 @@ weight fold 0.00 0.00 ------------------------- TIMING INFORMATION FOR THREADS ------------------- Min Max Avg -GlobalSums 0.03 0.03 0.03 +GlobalSums 2.04 2.04 1.02 ----------------------------------------------------------------------------- -Mg_eig 0.20 0.20 0.20 +Mg_eig 1.50 1.50 0.75 ----------------------------------------------------------------------------- - Mg_eig: apply hamiltonian 0.11 0.11 0.11 - Mg_eig: mgrid_solv 0.04 0.04 0.04 + Mg_eig: apply hamiltonian 0.46 0.46 0.23 + Mg_eig: mgrid_solv 0.33 0.33 0.17 diff --git a/tests/RMG/CO_ccECP/input b/tests/RMG/CO_ccECP/input index 64db91b8e..8bb63e1fb 100644 --- a/tests/RMG/CO_ccECP/input +++ b/tests/RMG/CO_ccECP/input @@ -12,7 +12,7 @@ occupations_type = "Fixed" renormalize_forces = "false" #write_pseudopotential_plots = "true" -test_energy="-21.70720517" +test_energy="-21.70720724" #verbose="true" diff --git a/tests/RMG/CO_ccECP/input.00.log b/tests/RMG/CO_ccECP/input.00.log index b271943f4..5e993bcf3 100644 --- a/tests/RMG/CO_ccECP/input.00.log +++ b/tests/RMG/CO_ccECP/input.00.log @@ -1,4 +1,4 @@ -RMG initialization ... 1 image(s) total, 1 per node. 24 MPI processes/image. Thread level 2. +RMG initialization ... 1 image(s) total, 1 per node. 16 MPI processes/image. Thread level 2. * * * * * * * * * * @@ -8,9 +8,9 @@ RMG initialization ... 1 image(s) total, 1 per node. 24 MPI processes/image. Thr -- A Real Space Multigrid Electronic structure code -- -- More information at www.rmgdft.org -- -Code Revision: v4.0.0_beta_1416_g833060f1 -Build Date: Nov 21 2022 17:21:43 -Start time: Wed Nov 23 08:03:21 2022 +Code Revision: 5.0.0_beta1_135_ga9bc109b +Build Date: Mar 29 2023 18:32:46 +Start time: Wed Mar 29 18:35:13 2023 NOTICE: RMG internal pseudopotentials have switched to ONCVP from Ultrasoft. You can revert to Ultrasoft by @@ -31,15 +31,15 @@ Run Setup System charge: Neutral Processor Topology - Total PEs: 24 - X direction: 6 + Total PEs: 16 + X direction: 4 Y direction: 2 Z direction: 2 - MG Threads/PE: 1 - OMP Threads/PE: 1 + MG Threads/PE: 2 + OMP Threads/PE: 2 Grid Points (Linear Anisotropy: 1.000) - X: Total: 128 Per PE: 22 Spacing:0.141 a0 + X: Total: 128 Per PE: 32 Spacing:0.141 a0 Y: Total: 128 Per PE: 64 Spacing:0.141 a0 Z: Total: 128 Per PE: 64 Spacing:0.141 a0 @@ -130,8 +130,8 @@ Pseudopotential generation information: Memory usage (Mbytes): Min Max Total - wave functions 24.77 25.95 604.00 - beta-functions 7.21 14.42 306.73 + wave functions 37.75 37.75 604.00 + beta-functions 10.49 20.97 293.62 @@ -153,29 +153,29 @@ Diagonalization using lapack for step=0 count=1 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 [kpt 0 -1 0] -31.3441 [2.000] -15.9375 [2.000] -13.3844 [2.000] -13.3844 [2.000] -10.1894 [2.000] -[kpt 0 -1 1] -3.3524 [0.000] -3.3524 [0.000] 14.8919 [0.000] 2852.2118 [0.000] +[kpt 0 -1 1] -3.3524 [0.000] -3.3524 [0.000] 14.8918 [0.000] 2852.0771 [0.000] Charge density mixing: Linear with a constant of 0.70 - charge density is NEGATIVE after interpolation, minimum is -2.425921e-04 - minimum charge density with core charge added is -2.425921e-04 + charge density is NEGATIVE after interpolation, minimum is -2.425918e-04 + minimum charge density with core charge added is -2.425918e-04 Diagonalization using lapack for step=0 count=2 -FERMI ENERGY = -11.41013256 eV -@@ EIGENVALUE SUM = -6.247676 Ha +FERMI ENERGY = -11.40959211 eV +@@ EIGENVALUE SUM = -6.229916 Ha @@ ION_ION = -41.489781 Ha -@@ ELECTROSTATIC = 24.762751 Ha -@@ VXC = -6.392400 Ha -@@ EXC = -4.926693 Ha -@@ TOTAL ENERGY = -21.508999 Ha +@@ ELECTROSTATIC = 24.762758 Ha +@@ VXC = -6.392399 Ha +@@ EXC = -4.926692 Ha +@@ TOTAL ENERGY = -21.491231 Ha @@ estimated error = **************** Charge density mixing: Linear with a constant of 0.70 - charge density is NEGATIVE after interpolation, minimum is -3.811052e-04 - minimum charge density with core charge added is -3.811052e-04 + charge density is NEGATIVE after interpolation, minimum is -3.816991e-04 + minimum charge density with core charge added is -3.816991e-04 write_data: Opening output file 'Waves/wave.out.restart' failed Trying to create subdirectory in case it does not exist @@ -183,417 +183,417 @@ Charge density mixing: Linear with a constant of 0.70 Creating directory Waves successfully WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 24 files = 4.1 Mb -WriteData: writing took 0.1 seconds, writing speed 60.978 Mbps +WriteData: total size of each of the 16 files = 5.9 Mb +WriteData: writing took 0.1 seconds, writing speed 47.951 Mbps WriteRestart: writing took 0.1 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 0 0] -29.6378 [2.000] -16.3222 [2.000] -13.8191 [2.000] -13.8147 [2.000] -11.4101 [2.000] -[kpt 0 0 1] -3.8249 [0.000] -3.8247 [0.000] 0.3061 [0.000] 2.3139 [0.000] +[kpt 0 0 0] -29.5517 [2.000] -16.2788 [2.000] -13.7634 [2.000] -13.7588 [2.000] -11.4096 [2.000] +[kpt 0 0 1] -3.7750 [0.000] -3.7748 [0.000] 0.2974 [0.000] 2.2166 [0.000] Total charge in supercell = 10.00000000 - quench: [md: 0/100 scf: 0/30 step time: 2.42 scf time: 2.54 secs RMS[dV]: 1.50e-02 ] + quench: [md: 0/100 scf: 0/30 step time: 2.22 scf time: 2.40 secs RMS[dV]: 1.50e-02 ] -average potential = -3.04e-18 +average potential = 1.31e-16 Diagonalization using lapack for step=1 count=3 -FERMI ENERGY = -9.41312661 eV -@@ EIGENVALUE SUM = -5.922248 Ha +FERMI ENERGY = -9.36744365 eV +@@ EIGENVALUE SUM = -5.909494 Ha @@ ION_ION = -41.489781 Ha -@@ ELECTROSTATIC = 24.162415 Ha -@@ VXC = -6.527007 Ha -@@ EXC = -5.030291 Ha -@@ TOTAL ENERGY = -21.752897 Ha -@@ estimated error = 3.63e-02 Ha +@@ ELECTROSTATIC = 24.150702 Ha +@@ VXC = -6.528995 Ha +@@ EXC = -5.031787 Ha +@@ TOTAL ENERGY = -21.751366 Ha +@@ estimated error = 3.70e-02 Ha Charge density mixing: Linear with a constant of 0.70 - charge density is NEGATIVE after interpolation, minimum is -4.359141e-04 - minimum charge density with core charge added is -4.359141e-04 - quench: [md: 0/100 scf: 1/30 step time: 2.42 scf time: 4.96 secs RMS[dV]: 1.61e-02 ] + charge density is NEGATIVE after interpolation, minimum is -4.366850e-04 + minimum charge density with core charge added is -4.366850e-04 + quench: [md: 0/100 scf: 1/30 step time: 2.46 scf time: 4.86 secs RMS[dV]: 1.62e-02 ] -average potential = 4.16e-17 +average potential = 3.69e-17 Diagonalization using lapack for step=2 count=4 -FERMI ENERGY = -9.44530395 eV -@@ EIGENVALUE SUM = -5.627423 Ha +FERMI ENERGY = -9.45792186 eV +@@ EIGENVALUE SUM = -5.613530 Ha @@ ION_ION = -41.489781 Ha -@@ ELECTROSTATIC = 23.926806 Ha -@@ VXC = -6.581277 Ha -@@ EXC = -5.072092 Ha -@@ TOTAL ENERGY = -21.681213 Ha -@@ estimated error = 1.55e-02 Ha +@@ ELECTROSTATIC = 23.917786 Ha +@@ VXC = -6.582651 Ha +@@ EXC = -5.073121 Ha +@@ TOTAL ENERGY = -21.675996 Ha +@@ estimated error = 1.51e-02 Ha Charge density mixing: Linear with a constant of 0.70 - charge density is NEGATIVE after interpolation, minimum is -4.396742e-04 - minimum charge density with core charge added is -4.396742e-04 - quench: [md: 0/100 scf: 2/30 step time: 2.42 scf time: 7.38 secs RMS[dV]: 1.61e-02 ] + charge density is NEGATIVE after interpolation, minimum is -4.363319e-04 + minimum charge density with core charge added is -4.363319e-04 + quench: [md: 0/100 scf: 2/30 step time: 2.42 scf time: 7.28 secs RMS[dV]: 1.62e-02 ] -average potential = -9.97e-18 +average potential = -9.76e-18 Diagonalization using lapack for step=3 count=5 -FERMI ENERGY = -8.83837689 eV -@@ EIGENVALUE SUM = -5.497591 Ha +FERMI ENERGY = -8.86488760 eV +@@ EIGENVALUE SUM = -5.503755 Ha @@ ION_ION = -41.489781 Ha -@@ ELECTROSTATIC = 23.786331 Ha -@@ VXC = -6.596989 Ha -@@ EXC = -5.083825 Ha -@@ TOTAL ENERGY = -21.687877 Ha -@@ estimated error = 6.58e-03 Ha +@@ ELECTROSTATIC = 23.795460 Ha +@@ VXC = -6.594145 Ha +@@ EXC = -5.081614 Ha +@@ TOTAL ENERGY = -21.685546 Ha +@@ estimated error = 6.97e-03 Ha Charge density mixing: Linear with a constant of 0.70 - charge density is NEGATIVE after interpolation, minimum is -4.315170e-04 - minimum charge density with core charge added is -4.315170e-04 - quench: [md: 0/100 scf: 3/30 step time: 2.43 scf time: 9.81 secs RMS[dV]: 1.48e-02 ] + charge density is NEGATIVE after interpolation, minimum is -4.275092e-04 + minimum charge density with core charge added is -4.275092e-04 + quench: [md: 0/100 scf: 3/30 step time: 2.53 scf time: 9.81 secs RMS[dV]: 1.49e-02 ] -average potential = -4.77e-18 -Davidson converged in 3 steps +average potential = -1.48e-16 +Davidson converged in 2 steps -FERMI ENERGY = -8.51266448 eV -@@ EIGENVALUE SUM = -5.755711 Ha +FERMI ENERGY = -8.51096738 eV +@@ EIGENVALUE SUM = -5.766872 Ha @@ ION_ION = -41.489781 Ha -@@ ELECTROSTATIC = 24.024204 Ha -@@ VXC = -6.550112 Ha -@@ EXC = -5.047801 Ha -@@ TOTAL ENERGY = -21.718977 Ha -@@ estimated error = 9.85e-03 Ha +@@ ELECTROSTATIC = 24.035225 Ha +@@ VXC = -6.547291 Ha +@@ EXC = -5.045623 Ha +@@ TOTAL ENERGY = -21.719761 Ha +@@ estimated error = 1.00e-02 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -4.962283e-04 - minimum charge density with core charge added is -4.962283e-04 - quench: [md: 0/100 scf: 4/30 step time: 2.13 scf time: 11.94 secs RMS[dV]: 1.37e-02 ] + charge density is NEGATIVE after interpolation, minimum is -5.194563e-04 + minimum charge density with core charge added is -5.194563e-04 + quench: [md: 0/100 scf: 4/30 step time: 2.01 scf time: 11.82 secs RMS[dV]: 1.38e-02 ] -average potential = 1.69e-17 -Davidson converged in 3 steps +average potential = -5.01e-17 +Davidson converged in 5 steps -FERMI ENERGY = -9.16286458 eV -@@ EIGENVALUE SUM = -5.397916 Ha +FERMI ENERGY = -9.30889917 eV +@@ EIGENVALUE SUM = -5.276518 Ha @@ ION_ION = -41.489781 Ha -@@ ELECTROSTATIC = 23.649144 Ha -@@ VXC = -6.628891 Ha -@@ EXC = -5.108341 Ha -@@ TOTAL ENERGY = -21.718003 Ha -@@ estimated error = 5.14e-02 Ha +@@ ELECTROSTATIC = 23.495103 Ha +@@ VXC = -6.660116 Ha +@@ EXC = -5.132328 Ha +@@ TOTAL ENERGY = -21.743407 Ha +@@ estimated error = 5.24e-02 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -4.767148e-04 - minimum charge density with core charge added is -4.767148e-04 + charge density is NEGATIVE after interpolation, minimum is -4.775460e-04 + minimum charge density with core charge added is -4.775460e-04 WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 24 files = 4.1 Mb -WriteData: writing took 0.1 seconds, writing speed 57.309 Mbps +WriteData: total size of each of the 16 files = 5.9 Mb +WriteData: writing took 0.1 seconds, writing speed 48.843 Mbps WriteRestart: writing took 0.1 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 5 0] -28.7786 [2.000] -13.2566 [2.000] -11.1223 [2.000] -11.1220 [2.000] -9.1629 [2.000] -[kpt 0 5 1] -1.7535 [0.000] -1.7530 [0.000] -0.2333 [0.000] 1.3120 [0.000] +[kpt 0 5 0] -28.2657 [2.000] -12.7635 [2.000] -10.7264 [2.000] -10.7262 [2.000] -9.3089 [2.000] +[kpt 0 5 1] -1.6672 [0.000] -1.6666 [0.000] -0.2252 [0.000] 1.3056 [0.000] Total charge in supercell = 10.00000000 - quench: [md: 0/100 scf: 5/30 step time: 2.26 scf time: 14.27 secs RMS[dV]: 8.74e-03 ] + quench: [md: 0/100 scf: 5/30 step time: 2.73 scf time: 14.67 secs RMS[dV]: 7.64e-03 ] -average potential = -6.07e-18 -Davidson converged in 2 steps +average potential = 7.16e-17 +Davidson converged in 3 steps -FERMI ENERGY = -8.88750016 eV -@@ EIGENVALUE SUM = -5.566560 Ha +FERMI ENERGY = -8.87269207 eV +@@ EIGENVALUE SUM = -5.571539 Ha @@ ION_ION = -41.489781 Ha -@@ ELECTROSTATIC = 23.838183 Ha -@@ VXC = -6.587834 Ha -@@ EXC = -5.076758 Ha -@@ TOTAL ENERGY = -21.707082 Ha -@@ estimated error = 5.31e-02 Ha +@@ ELECTROSTATIC = 23.843572 Ha +@@ VXC = -6.586377 Ha +@@ EXC = -5.075650 Ha +@@ TOTAL ENERGY = -21.707021 Ha +@@ estimated error = 1.83e-01 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -4.798386e-04 - minimum charge density with core charge added is -4.798386e-04 - quench: [md: 0/100 scf: 6/30 step time: 2.16 scf time: 16.43 secs RMS[dV]: 1.11e-02 ] + charge density is NEGATIVE after interpolation, minimum is -4.791159e-04 + minimum charge density with core charge added is -4.791159e-04 + quench: [md: 0/100 scf: 6/30 step time: 2.24 scf time: 16.92 secs RMS[dV]: 2.13e-02 ] -average potential = 7.03e-17 -Davidson converged in 4 steps +average potential = 8.93e-17 +Davidson converged in 5 steps -FERMI ENERGY = -8.89799686 eV -@@ EIGENVALUE SUM = -5.561431 Ha +FERMI ENERGY = -8.89881693 eV +@@ EIGENVALUE SUM = -5.571156 Ha @@ ION_ION = -41.489781 Ha -@@ ELECTROSTATIC = 23.832779 Ha -@@ VXC = -6.588337 Ha -@@ EXC = -5.077131 Ha -@@ TOTAL ENERGY = -21.707227 Ha -@@ estimated error = 1.32e-04 Ha +@@ ELECTROSTATIC = 23.843093 Ha +@@ VXC = -6.585584 Ha +@@ EXC = -5.075013 Ha +@@ TOTAL ENERGY = -21.707272 Ha +@@ estimated error = 1.75e-04 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -4.864370e-04 - minimum charge density with core charge added is -4.864370e-04 - quench: [md: 0/100 scf: 7/30 step time: 2.41 scf time: 18.85 secs RMS[dV]: 1.08e-03 ] + charge density is NEGATIVE after interpolation, minimum is -4.859480e-04 + minimum charge density with core charge added is -4.859480e-04 + quench: [md: 0/100 scf: 7/30 step time: 2.77 scf time: 19.69 secs RMS[dV]: 1.40e-03 ] -average potential = 0.00e+00 +average potential = -7.74e-17 Davidson converged in 1 steps -FERMI ENERGY = -8.92542633 eV -@@ EIGENVALUE SUM = -5.556645 Ha +FERMI ENERGY = -8.91579507 eV +@@ EIGENVALUE SUM = -5.556916 Ha @@ ION_ION = -41.489781 Ha -@@ ELECTROSTATIC = 23.827941 Ha -@@ VXC = -6.588516 Ha -@@ EXC = -5.077240 Ha +@@ ELECTROSTATIC = 23.828213 Ha +@@ VXC = -6.588524 Ha +@@ EXC = -5.077249 Ha @@ TOTAL ENERGY = -21.707209 Ha -@@ estimated error = 5.56e-05 Ha +@@ estimated error = 2.71e-04 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -4.890942e-04 - minimum charge density with core charge added is -4.890942e-04 - quench: [md: 0/100 scf: 8/30 step time: 2.24 scf time: 21.09 secs RMS[dV]: 1.64e-03 ] + charge density is NEGATIVE after interpolation, minimum is -4.896390e-04 + minimum charge density with core charge added is -4.896390e-04 + quench: [md: 0/100 scf: 8/30 step time: 1.76 scf time: 21.45 secs RMS[dV]: 1.31e-03 ] -average potential = 7.03e-17 -Davidson converged in 3 steps +average potential = -3.08e-17 +Davidson converged in 4 steps -FERMI ENERGY = -8.92211902 eV -@@ EIGENVALUE SUM = -5.556269 Ha +FERMI ENERGY = -8.91873934 eV +@@ EIGENVALUE SUM = -5.557290 Ha @@ ION_ION = -41.489781 Ha -@@ ELECTROSTATIC = 23.827559 Ha -@@ VXC = -6.588517 Ha -@@ EXC = -5.077233 Ha -@@ TOTAL ENERGY = -21.707207 Ha -@@ estimated error = 2.16e-06 Ha +@@ ELECTROSTATIC = 23.828601 Ha +@@ VXC = -6.588433 Ha +@@ EXC = -5.077172 Ha +@@ TOTAL ENERGY = -21.707208 Ha +@@ estimated error = 5.97e-06 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -4.899485e-04 - minimum charge density with core charge added is -4.899485e-04 - quench: [md: 0/100 scf: 9/30 step time: 2.32 scf time: 23.42 secs RMS[dV]: 6.00e-04 ] + charge density is NEGATIVE after interpolation, minimum is -4.914069e-04 + minimum charge density with core charge added is -4.914069e-04 + quench: [md: 0/100 scf: 9/30 step time: 2.53 scf time: 23.97 secs RMS[dV]: 5.01e-04 ] -average potential = -4.12e-17 -Davidson converged in 1 steps +average potential = 4.77e-18 +Davidson converged in 2 steps -FERMI ENERGY = -8.92017471 eV -@@ EIGENVALUE SUM = -5.556459 Ha +FERMI ENERGY = -8.91972378 eV +@@ EIGENVALUE SUM = -5.555700 Ha @@ ION_ION = -41.489781 Ha -@@ ELECTROSTATIC = 23.827755 Ha -@@ VXC = -6.588489 Ha -@@ EXC = -5.077210 Ha -@@ TOTAL ENERGY = -21.707207 Ha -@@ estimated error = 8.76e-07 Ha +@@ ELECTROSTATIC = 23.826945 Ha +@@ VXC = -6.588702 Ha +@@ EXC = -5.077373 Ha +@@ TOTAL ENERGY = -21.707208 Ha +@@ estimated error = 5.57e-07 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -4.911952e-04 - minimum charge density with core charge added is -4.911952e-04 + charge density is NEGATIVE after interpolation, minimum is -4.916065e-04 + minimum charge density with core charge added is -4.916065e-04 WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 24 files = 3.9 Mb -WriteData: writing took 0.1 seconds, writing speed 60.130 Mbps +WriteData: total size of each of the 16 files = 5.7 Mb +WriteData: writing took 0.1 seconds, writing speed 48.552 Mbps WriteRestart: writing took 0.1 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 10 0] -29.3694 [2.000] -13.9846 [2.000] -11.6626 [2.000] -11.6626 [2.000] -8.9202 [2.000] -[kpt 0 10 1] -1.8093 [0.000] -1.8093 [0.000] -0.2097 [0.000] 1.1852 [0.000] +[kpt 0 10 0] -29.3667 [2.000] -13.9819 [2.000] -11.6604 [2.000] -11.6604 [2.000] -8.9197 [2.000] +[kpt 0 10 1] -1.8086 [0.000] -1.8086 [0.000] -0.2060 [0.000] 1.1895 [0.000] Total charge in supercell = 10.00000000 - quench: [md: 0/100 scf: 10/30 step time: 2.19 scf time: 25.68 secs RMS[dV]: 1.90e-04 ] + quench: [md: 0/100 scf: 10/30 step time: 1.87 scf time: 25.97 secs RMS[dV]: 3.69e-04 ] -average potential = -1.09e-16 -Davidson converged in 3 steps +average potential = 9.32e-18 +Davidson converged in 1 steps -FERMI ENERGY = -8.91877696 eV -@@ EIGENVALUE SUM = -5.556148 Ha +FERMI ENERGY = -8.91898814 eV +@@ EIGENVALUE SUM = -5.555982 Ha @@ ION_ION = -41.489781 Ha -@@ ELECTROSTATIC = 23.827424 Ha -@@ VXC = -6.588572 Ha -@@ EXC = -5.077273 Ha -@@ TOTAL ENERGY = -21.707206 Ha -@@ estimated error = 1.49e-07 Ha +@@ ELECTROSTATIC = 23.827248 Ha +@@ VXC = -6.588602 Ha +@@ EXC = -5.077295 Ha +@@ TOTAL ENERGY = -21.707207 Ha +@@ estimated error = 8.60e-07 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -4.918620e-04 - minimum charge density with core charge added is -4.918620e-04 - quench: [md: 0/100 scf: 11/30 step time: 2.31 scf time: 27.99 secs RMS[dV]: 2.52e-04 ] + charge density is NEGATIVE after interpolation, minimum is -4.916454e-04 + minimum charge density with core charge added is -4.916454e-04 + quench: [md: 0/100 scf: 11/30 step time: 1.84 scf time: 27.81 secs RMS[dV]: 1.16e-04 ] -average potential = -3.60e-17 -Davidson converged in 3 steps +average potential = 3.56e-17 +Davidson converged in 2 steps -FERMI ENERGY = -8.91839847 eV -@@ EIGENVALUE SUM = -5.556096 Ha +FERMI ENERGY = -8.91873408 eV +@@ EIGENVALUE SUM = -5.556147 Ha @@ ION_ION = -41.489781 Ha -@@ ELECTROSTATIC = 23.827370 Ha -@@ VXC = -6.588581 Ha -@@ EXC = -5.077279 Ha -@@ TOTAL ENERGY = -21.707205 Ha -@@ estimated error = 2.33e-08 Ha +@@ ELECTROSTATIC = 23.827423 Ha +@@ VXC = -6.588561 Ha +@@ EXC = -5.077263 Ha +@@ TOTAL ENERGY = -21.707207 Ha +@@ estimated error = 7.97e-08 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -4.917545e-04 - minimum charge density with core charge added is -4.917545e-04 - quench: [md: 0/100 scf: 12/30 step time: 2.32 scf time: 30.31 secs RMS[dV]: 1.75e-04 ] + charge density is NEGATIVE after interpolation, minimum is -4.916882e-04 + minimum charge density with core charge added is -4.916882e-04 + quench: [md: 0/100 scf: 12/30 step time: 1.92 scf time: 29.73 secs RMS[dV]: 6.45e-05 ] -average potential = 1.37e-16 -Davidson converged in 2 steps +average potential = 2.93e-17 +Davidson converged in 6 steps -FERMI ENERGY = -8.91865811 eV -@@ EIGENVALUE SUM = -5.556136 Ha +FERMI ENERGY = -8.91863339 eV +@@ EIGENVALUE SUM = -5.556131 Ha @@ ION_ION = -41.489781 Ha -@@ ELECTROSTATIC = 23.827413 Ha -@@ VXC = -6.588567 Ha -@@ EXC = -5.077268 Ha -@@ TOTAL ENERGY = -21.707205 Ha -@@ estimated error = 1.28e-09 Ha +@@ ELECTROSTATIC = 23.827405 Ha +@@ VXC = -6.588570 Ha +@@ EXC = -5.077270 Ha +@@ TOTAL ENERGY = -21.707207 Ha +@@ estimated error = 5.78e-10 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -4.917532e-04 - minimum charge density with core charge added is -4.917532e-04 - quench: [md: 0/100 scf: 13/30 step time: 2.27 scf time: 32.58 secs RMS[dV]: 5.42e-05 ] + charge density is NEGATIVE after interpolation, minimum is -4.917737e-04 + minimum charge density with core charge added is -4.917737e-04 + quench: [md: 0/100 scf: 13/30 step time: 2.93 scf time: 32.66 secs RMS[dV]: 3.43e-05 ] -average potential = 2.08e-17 -Davidson converged in 3 steps +average potential = -2.39e-17 +Davidson converged in 2 steps -FERMI ENERGY = -8.91866036 eV -@@ EIGENVALUE SUM = -5.556130 Ha +FERMI ENERGY = -8.91863731 eV +@@ EIGENVALUE SUM = -5.556127 Ha @@ ION_ION = -41.489781 Ha -@@ ELECTROSTATIC = 23.827407 Ha -@@ VXC = -6.588569 Ha -@@ EXC = -5.077270 Ha -@@ TOTAL ENERGY = -21.707205 Ha -@@ estimated error = 1.31e-10 Ha +@@ ELECTROSTATIC = 23.827400 Ha +@@ VXC = -6.588573 Ha +@@ EXC = -5.077273 Ha +@@ TOTAL ENERGY = -21.707207 Ha +@@ estimated error = 5.25e-10 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -4.917568e-04 - minimum charge density with core charge added is -4.917568e-04 - quench: [md: 0/100 scf: 14/30 step time: 2.28 scf time: 34.86 secs RMS[dV]: 1.50e-05 ] + charge density is NEGATIVE after interpolation, minimum is -4.917798e-04 + minimum charge density with core charge added is -4.917798e-04 + quench: [md: 0/100 scf: 14/30 step time: 2.00 scf time: 34.66 secs RMS[dV]: 2.09e-05 ] -average potential = -6.16e-17 +average potential = 8.78e-17 Davidson converged in 2 steps -FERMI ENERGY = -8.91863978 eV -@@ EIGENVALUE SUM = -5.556129 Ha +FERMI ENERGY = -8.91864309 eV +@@ EIGENVALUE SUM = -5.556130 Ha @@ ION_ION = -41.489781 Ha -@@ ELECTROSTATIC = 23.827405 Ha +@@ ELECTROSTATIC = 23.827404 Ha @@ VXC = -6.588571 Ha @@ EXC = -5.077271 Ha -@@ TOTAL ENERGY = -21.707205 Ha -@@ estimated error = 4.37e-11 Ha +@@ TOTAL ENERGY = -21.707207 Ha +@@ estimated error = 9.45e-11 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -4.917528e-04 - minimum charge density with core charge added is -4.917528e-04 + charge density is NEGATIVE after interpolation, minimum is -4.917773e-04 + minimum charge density with core charge added is -4.917773e-04 WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 24 files = 3.9 Mb -WriteData: writing took 0.1 seconds, writing speed 60.304 Mbps +WriteData: total size of each of the 16 files = 5.7 Mb +WriteData: writing took 0.1 seconds, writing speed 48.618 Mbps WriteRestart: writing took 0.1 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 [kpt 0 15 0] -29.3687 [2.000] -13.9837 [2.000] -11.6620 [2.000] -11.6620 [2.000] -8.9186 [2.000] -[kpt 0 15 1] -1.8082 [0.000] -1.8082 [0.000] -0.2067 [0.000] 1.1881 [0.000] +[kpt 0 15 1] -1.8082 [0.000] -1.8082 [0.000] -0.2067 [0.000] 1.1873 [0.000] Total charge in supercell = 10.00000000 - quench: [md: 0/100 scf: 15/30 step time: 2.24 scf time: 37.17 secs RMS[dV]: 1.56e-05 ] + quench: [md: 0/100 scf: 15/30 step time: 1.96 scf time: 36.73 secs RMS[dV]: 9.42e-06 ] -average potential = -4.42e-17 +average potential = -8.59e-17 Davidson converged in 2 steps -FERMI ENERGY = -8.91864214 eV +FERMI ENERGY = -8.91864557 eV @@ EIGENVALUE SUM = -5.556131 Ha @@ ION_ION = -41.489781 Ha -@@ ELECTROSTATIC = 23.827407 Ha -@@ VXC = -6.588570 Ha +@@ ELECTROSTATIC = 23.827405 Ha +@@ VXC = -6.588571 Ha @@ EXC = -5.077271 Ha -@@ TOTAL ENERGY = -21.707205 Ha -@@ estimated error = 1.87e-12 Ha +@@ TOTAL ENERGY = -21.707207 Ha +@@ estimated error = 7.16e-13 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -4.917496e-04 - minimum charge density with core charge added is -4.917496e-04 - quench: [md: 0/100 scf: 16/30 step time: 2.20 scf time: 39.37 secs RMS[dV]: 7.95e-06 ] + charge density is NEGATIVE after interpolation, minimum is -4.917791e-04 + minimum charge density with core charge added is -4.917791e-04 + quench: [md: 0/100 scf: 16/30 step time: 1.96 scf time: 38.69 secs RMS[dV]: 5.34e-06 ] -average potential = 6.07e-18 +average potential = -1.73e-17 Davidson converged in 1 steps -FERMI ENERGY = -8.91864296 eV +FERMI ENERGY = -8.91864519 eV @@ EIGENVALUE SUM = -5.556131 Ha @@ ION_ION = -41.489781 Ha -@@ ELECTROSTATIC = 23.827407 Ha -@@ VXC = -6.588570 Ha +@@ ELECTROSTATIC = 23.827404 Ha +@@ VXC = -6.588571 Ha @@ EXC = -5.077271 Ha -@@ TOTAL ENERGY = -21.707205 Ha -@@ estimated error = 9.14e-14 Ha +@@ TOTAL ENERGY = -21.707207 Ha +@@ estimated error = 3.73e-13 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -4.917494e-04 - minimum charge density with core charge added is -4.917494e-04 - quench: [md: 0/100 scf: 17/30 step time: 2.17 scf time: 41.54 secs RMS[dV]: 3.94e-06 ] + charge density is NEGATIVE after interpolation, minimum is -4.917785e-04 + minimum charge density with core charge added is -4.917785e-04 + quench: [md: 0/100 scf: 17/30 step time: 1.78 scf time: 40.47 secs RMS[dV]: 2.85e-06 ] -average potential = -5.07e-17 +average potential = 1.03e-16 Davidson converged in 1 steps -FERMI ENERGY = -8.91864328 eV +FERMI ENERGY = -8.91864497 eV @@ EIGENVALUE SUM = -5.556131 Ha @@ ION_ION = -41.489781 Ha -@@ ELECTROSTATIC = 23.827407 Ha -@@ VXC = -6.588570 Ha +@@ ELECTROSTATIC = 23.827404 Ha +@@ VXC = -6.588571 Ha @@ EXC = -5.077271 Ha -@@ TOTAL ENERGY = -21.707205 Ha -@@ estimated error = 1.48e-14 Ha +@@ TOTAL ENERGY = -21.707207 Ha +@@ estimated error = 1.62e-14 Ha Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -4.917487e-04 - minimum charge density with core charge added is -4.917487e-04 - quench: [md: 0/100 scf: 18/30 step time: 2.41 scf time: 43.95 secs RMS[dV]: 3.37e-06 ] + charge density is NEGATIVE after interpolation, minimum is -4.917788e-04 + minimum charge density with core charge added is -4.917788e-04 + quench: [md: 0/100 scf: 18/30 step time: 2.05 scf time: 42.52 secs RMS[dV]: 2.93e-06 ] - Convergence criterion reached: Energy variation (2.13e-15) is lower than threshold (1.00e-14) + Convergence criterion reached: Energy variation (3.64e-15) is lower than threshold (1.00e-14) potential convergence has been achieved. stopping ... -[ 0 19 19 62 ] Quench.cpp: final total energy = -21.70720517 Ha +[ 0 19 19 60 ] Quench.cpp: final total energy = -21.70720724 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 [kpt 0 19 0] -29.3687 [2.000] -13.9837 [2.000] -11.6620 [2.000] -11.6620 [2.000] -8.9186 [2.000] -[kpt 0 19 1] -1.8082 [0.000] -1.8082 [0.000] -0.2068 [0.000] 1.1877 [0.000] +[kpt 0 19 1] -1.8082 [0.000] -1.8082 [0.000] -0.2068 [0.000] 1.1870 [0.000] Total charge in supercell = 10.00000000 - volume and energy per atom = 432.10661840 -295.34155309 eV + volume and energy per atom = 432.10661840 -295.34158129 eV - Vdd took 0.002577 seconds + Vdd took 0.003494 seconds WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 24 files = 3.9 Mb -WriteData: writing took 0.1 seconds, writing speed 60.002 Mbps -WriteRestart: writing took 0.1 seconds +WriteData: total size of each of the 16 files = 5.6 Mb +WriteData: writing took 0.1 seconds, writing speed 48.046 Mbps +WriteRestart: writing took 0.2 seconds @@ -601,163 +601,169 @@ WriteRestart: writing took 0.1 seconds Charge analysis using: Voronoi Deformation Density @ION Ion Species X Y Z Charge FX FY FZ Movable -@ION 1 C 7.9316601 9.0000000 9.0000000 0.069 0.0000536 -0.0000000 -0.0000000 1 1 1 -@ION 2 O 10.0683399 9.0000000 9.0000000 -0.069 -0.0010920 -0.0000000 -0.0000000 1 1 1 +@ION 1 C 7.9316601 9.0000000 9.0000000 0.069 0.0000539 0.0000000 -0.0000000 1 1 1 +@ION 2 O 10.0683399 9.0000000 9.0000000 -0.069 -0.0010923 -0.0000000 -0.0000000 1 1 1 - mean FX = 0.00057282 Ha/a0 + mean FX = 0.00057311 Ha/a0 mean FY = 0.00000000 Ha/a0 - mean FZ = 0.00000002 Ha/a0 + mean FZ = 0.00000000 Ha/a0 - max FX = 0.00109204 Ha/a0 (ion 2) - max FY = 0.00000000 Ha/a0 (ion 2) - max FZ = 0.00000003 Ha/a0 (ion 2) - max F[x,y,z] = 0.00109204 Ha/a0 - max |F| = 0.00109204 Ha/a0 (ion 2) + max FX = 0.00109234 Ha/a0 (ion 2) + max FY = 0.00000001 Ha/a0 (ion 2) + max FZ = 0.00000000 Ha/a0 (ion 1) + max F[x,y,z] = 0.00109234 Ha/a0 + max |F| = 0.00109234 Ha/a0 (ion 2) - sum FX = -0.00103844 Ha/a0 - sum FY = -0.00000000 Ha/a0 - sum FZ = -0.00000003 Ha/a0 - Average = 0.00034616 Ha/a0 - sqrt < F^2 > = 0.00044636 Ha/a0 + sum FX = -0.00103845 Ha/a0 + sum FY = -0.00000001 Ha/a0 + sum FZ = -0.00000001 Ha/a0 + Average = 0.00034615 Ha/a0 + sqrt < F^2 > = 0.00044649 Ha/a0 WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 24 files = 3.9 Mb -WriteData: writing took 0.1 seconds, writing speed 59.905 Mbps -WriteRestart: writing took 0.1 seconds +WriteData: total size of each of the 16 files = 5.6 Mb +WriteData: writing took 0.1 seconds, writing speed 48.397 Mbps +WriteRestart: writing took 0.2 seconds --------TIMING INFORMATION FOR Processor owned the most atoms---------------- Total time Per SCF/step -1-TOTAL 77.24 4.07 +1-TOTAL 63.26 3.33 ----------------------------------------------------------------------------- - 1-TOTAL: Init 17.96 0.95 - 1-TOTAL: run 59.29 3.12 + 1-TOTAL: Init 17.43 0.92 + 1-TOTAL: run 45.82 2.41 --------------------------------------------------------------------------- - 1-TOTAL: run: Force 5.52 0.29 - 1-TOTAL: run: Scf steps 43.60 2.29 + 1-TOTAL: run: Force 2.76 0.15 + 1-TOTAL: run: Scf steps 41.96 2.21 -2-Force 5.52 0.29 +2-Force 2.76 0.15 ----------------------------------------------------------------------------- - 2-Force: core correction 0.92 0.05 - 2-Force: corrections 1.07 0.06 + 2-Force: core correction 0.00 0.00 + 2-Force: corrections 0.61 0.03 2-Force: ion-ion 0.00 0.00 - 2-Force: local 1.92 0.10 - 2-Force: non-local 1.60 0.08 - 2-Force: non-local-betaxpsi 0.02 0.00 - 2-Force: non-local-nlforce_par_Q 0.96 0.05 + 2-Force: local 1.18 0.06 + 2-Force: non-local 0.96 0.05 + 2-Force: non-local-betaxpsi 0.03 0.00 + 2-Force: non-local-nlforce_par_Q 0.58 0.03 2-Force: non-local-partial gamma 0.00 0.00 - 2-Force: non-local-veff grad 0.93 0.05 + 2-Force: non-local-veff grad 0.55 0.03 -2-Init 17.96 0.95 +2-Init 17.43 0.92 ----------------------------------------------------------------------------- - 2-Init: GetNewRho 0.21 0.01 - 2-Init: KpointClass 0.65 0.03 - 2-Init: LcaoGetPsi 0.57 0.03 - 2-Init: LcaoGetRho 0.04 0.00 - 2-Init: ReinitIonicPotentials 0.97 0.05 - 2-Init: betaxpsi 0.03 0.00 - 2-Init: exchange/correlation 0.68 0.04 - 2-Init: hartree 0.98 0.05 - 2-Init: normalization 0.01 0.00 - 2-Init: radial potentials 12.07 0.64 - 2-Init: subdiag 0.07 0.00 - 2-Init: weights 0.61 0.03 - -2-Scf steps 43.60 2.29 + 2-Init: GetNewRho 0.23 0.01 + 2-Init: KpointClass 0.42 0.02 + 2-Init: LcaoGetPsi 0.46 0.02 + 2-Init: LcaoGetRho 0.06 0.00 + 2-Init: ReinitIonicPotentials 0.51 0.03 + 2-Init: betaxpsi 0.02 0.00 + 2-Init: exchange/correlation 0.45 0.02 + 2-Init: hartree 0.54 0.03 + 2-Init: normalization 0.00 0.00 + 2-Init: radial potentials 13.16 0.69 + 2-Init: subdiag 0.15 0.01 + 2-Init: weights 0.56 0.03 + +2-Scf steps 41.96 2.21 ----------------------------------------------------------------------------- - 2-Scf steps: Davidson 3.73 0.20 - 2-Scf steps: GetNewRho 3.44 0.18 - 2-Scf steps: Hartree 17.24 0.91 - 2-Scf steps: MgridSubspace 2.38 0.13 - 2-Scf steps: MixRho 2.37 0.12 - 2-Scf steps: exchange/correlation 3.84 0.20 - -3-MgridSubspace 2.38 0.13 + 2-Scf steps: Davidson 12.12 0.64 + 2-Scf steps: GetNewRho 4.01 0.21 + 2-Scf steps: Hartree 9.63 0.51 + 2-Scf steps: MgridSubspace 4.51 0.24 + 2-Scf steps: MixRho 1.61 0.08 + 2-Scf steps: exchange/correlation 3.98 0.21 + +3-MgridSubspace 4.51 0.24 ----------------------------------------------------------------------------- - 3-MgridSubspace: AppNls 0.15 0.01 - 3-MgridSubspace: Beta x psi 0.13 0.01 - 3-MgridSubspace: Diagonalization 0.21 0.01 - 3-MgridSubspace: Mg_eig 1.84 0.10 + 3-MgridSubspace: AppNls 0.09 0.00 + 3-MgridSubspace: Beta x psi 0.27 0.01 + 3-MgridSubspace: Diagonalization 0.52 0.03 + 3-MgridSubspace: Mg_eig 0.00 0.00 -3-ReinitIonicPotentials 0.97 0.05 +3-ReinitIonicPotentials 0.51 0.03 ----------------------------------------------------------------------------- - 3-ReinitIonicPotentials: GetNlop 0.02 0.00 - 3-ReinitIonicPotentials: GetWeight 0.87 0.05 + 3-ReinitIonicPotentials: GetNlop 0.01 0.00 + 3-ReinitIonicPotentials: GetWeight 0.39 0.02 3-ReinitIonicPotentials: get_QI 0.00 0.00 3-ReinitIonicPotentials: get_qqq 0.00 0.00 - 3-ReinitIonicPotentials: init_nuc 0.08 0.00 + 3-ReinitIonicPotentials: init_nuc 0.12 0.01 -4-Diagonalization 0.28 0.01 +4-Diagonalization 0.67 0.04 ----------------------------------------------------------------------------- - 4-Diagonalization: AppNls 0.06 0.00 - 4-Diagonalization: Eigensolver 0.00 0.00 - 4-Diagonalization: Update orbitals 0.07 0.00 - 4-Diagonalization: apply operators 0.17 0.01 + 4-Diagonalization: Eigensolver 0.02 0.00 + 4-Diagonalization: Hpsi 0.46 0.02 + 4-Diagonalization: Update orbitals 0.04 0.00 4-Diagonalization: dsygvx/zhegvx/folded 0.00 0.00 - 4-Diagonalization: lapack 0.00 0.00 - 4-Diagonalization: matrix setup/reduce 0.04 0.00 + 4-Diagonalization: lapack 0.02 0.00 + 4-Diagonalization: matrix setup/reduce 0.14 0.01 -5-Functional 4.04 0.21 +5-Functional 4.17 0.22 ----------------------------------------------------------------------------- - 5-Functional: apply gradient 1.44 0.08 - 5-Functional: apply laplacian 0.35 0.02 - 5-Functional: libxc 0.17 0.01 - 5-Functional: vxc 3.84 0.20 - 5-Functional: vxc grad 2.43 0.13 - 5-Functional: vxc local 0.92 0.05 + 5-Functional: apply gradient 1.30 0.07 + 5-Functional: apply laplacian 0.36 0.02 + 5-Functional: libxc 0.45 0.02 + 5-Functional: vxc 4.04 0.21 + 5-Functional: vxc grad 2.71 0.14 + 5-Functional: vxc local 0.94 0.05 5-Functional: vxc nonlocal 0.00 0.00 -6-Davidson 3.73 0.20 +6-Davidson 12.12 0.64 ----------------------------------------------------------------------------- - 6-Davidson: Betaxpsi 0.47 0.02 - 6-Davidson: apply hamiltonian 1.20 0.06 - 6-Davidson: diagonalization 0.00 0.00 - 6-Davidson: generate residuals 0.51 0.03 - 6-Davidson: matrix setup/reduce 0.51 0.03 - 6-Davidson: normalization 0.10 0.01 - 6-Davidson: precondition 0.66 0.03 - 6-Davidson: rotate orbitals 0.27 0.01 - -AppNls 0.65 0.03 + 6-Davidson: Betaxpsi 1.01 0.05 + 6-Davidson: apply hamiltonian 3.44 0.18 + 6-Davidson: diagonalization 0.03 0.00 + 6-Davidson: generate residuals 0.44 0.02 + 6-Davidson: matrix setup/reduce 1.29 0.07 + 6-Davidson: normalization 0.39 0.02 + 6-Davidson: precondition 4.96 0.26 + 6-Davidson: refresh h_psi and s_psi 0.26 0.01 + 6-Davidson: reset hr,sr,vr 0.00 0.00 + 6-Davidson: rotate orbitals 0.31 0.02 + +AppNls 0.48 0.03 ----------------------------------------------------------------------------- AppNls: data_rearrange 0.00 0.00 --------------------------------------------------------------------------- AppNls: data_rearrange: alloc and zeros 0.00 0.00 AppNls: data_rearrange: dnm 0.00 0.00 AppNls: data_rearrange: sint 0.00 0.00 - AppNls: nv 0.53 0.03 + AppNls: nv 0.39 0.02 AppNls: nv_work 0.00 0.00 -App_gradient 1.44 0.08 +App_gradient 1.30 0.07 + +Compute Hpsi 0.46 0.02 +----------------------------------------------------------------------------- + Compute Hpsi: AppNls 0.04 0.00 + Compute Hpsi: Threaded Apply H 0.42 0.02 -GlobalSums 1.87 0.10 +GlobalSums 0.92 0.05 -Init 17.30 0.91 +Init 17.02 0.90 Init Voronoi 0.06 0.00 -Mix rho 2.39 0.13 +Mix rho 1.63 0.09 ----------------------------------------------------------------------------- - Mix rho: Broyden 2.24 0.12 - Mix rho: Linear 0.08 0.00 + Mix rho: Broyden 1.49 0.08 + Mix rho: Linear 0.06 0.00 -Orbital 0.02 0.00 +Orbital 0.04 0.00 ----------------------------------------------------------------------------- - Orbital: phase and set 0.02 0.00 - Orbital: proj cal 0.02 0.00 + Orbital: phase and set 0.04 0.00 + Orbital: proj cal 0.04 0.00 -VhPfft 17.21 0.91 +VhPfft 9.54 0.50 -Weight 0.59 0.03 +Weight 0.52 0.03 ----------------------------------------------------------------------------- - Weight: bcast 0.38 0.02 - Weight: phase and set 0.02 0.00 - Weight: proj cal 0.18 0.01 + Weight: bcast 0.29 0.02 + Weight: phase and set 0.03 0.00 + Weight: proj cal 0.21 0.01 -radial beta 1.50 0.08 +radial beta 1.09 0.06 -weight fft_forward 0.04 0.00 +weight fft_forward 0.05 0.00 weight fft_nldim 0.04 0.00 @@ -767,10 +773,10 @@ weight fold 0.01 0.00 ------------------------- TIMING INFORMATION FOR THREADS ------------------- Min Max Avg -GlobalSums 0.11 0.11 0.11 +GlobalSums 2.33 2.33 1.17 ----------------------------------------------------------------------------- -Mg_eig 1.84 1.84 1.84 +Mg_eig 3.57 3.57 1.79 ----------------------------------------------------------------------------- - Mg_eig: apply hamiltonian 0.86 0.86 0.86 - Mg_eig: mgrid_solv 0.16 0.16 0.16 + Mg_eig: apply hamiltonian 1.05 1.05 0.52 + Mg_eig: mgrid_solv 0.98 0.98 0.49 diff --git a/tests/RMG/Diamond16/input b/tests/RMG/Diamond16/input index 445e70135..c0e66c69e 100644 --- a/tests/RMG/Diamond16/input +++ b/tests/RMG/Diamond16/input @@ -9,7 +9,7 @@ # Description of run. Default: "QMD run" description="Diamond 16 atom test cell" -test_energy = "-91.81035226" +test_energy = "-91.81044667" test_steps = "9" test_steps_tolerance = "2" diff --git a/tests/RMG/Diamond16/input.ref.log b/tests/RMG/Diamond16/input.ref.log index ca51dcf39..deaafc3ff 100644 --- a/tests/RMG/Diamond16/input.ref.log +++ b/tests/RMG/Diamond16/input.ref.log @@ -1,4 +1,4 @@ -RMG initialization ... 1 image(s) total, 1 per node. 24 MPI processes/image. Thread level 2. +RMG initialization ... 1 image(s) total, 1 per node. 16 MPI processes/image. Thread level 2. * * * * * * * * * * @@ -8,9 +8,9 @@ RMG initialization ... 1 image(s) total, 1 per node. 24 MPI processes/image. Thr -- A Real Space Multigrid Electronic structure code -- -- More information at www.rmgdft.org -- -Code Revision: v4.0.0_beta_1416_g833060f1 -Build Date: Nov 21 2022 17:21:43 -Start time: Wed Nov 23 07:57:56 2022 +Code Revision: 5.0.0_beta1_135_ga9bc109b +Build Date: Mar 29 2023 18:32:46 +Start time: Wed Mar 29 18:34:11 2023 NOTICE: RMG internal pseudopotentials have switched to ONCVP from Ultrasoft. You can revert to Ultrasoft by @@ -31,15 +31,15 @@ Run Setup System charge: Neutral Processor Topology - Total PEs: 8 - X direction: 2 + Total PEs: 16 + X direction: 4 Y direction: 2 Z direction: 2 - MG Threads/PE: 1 - OMP Threads/PE: 1 + MG Threads/PE: 2 + OMP Threads/PE: 2 Grid Points (Linear Anisotropy: 1.000) - X: Total: 32 Per PE: 16 Spacing:0.297 a0 + X: Total: 32 Per PE: 8 Spacing:0.297 a0 Y: Total: 32 Per PE: 16 Spacing:0.297 a0 Z: Total: 32 Per PE: 16 Spacing:0.297 a0 @@ -136,9 +136,9 @@ Pseudopotential generation information: Memory usage (Mbytes): Min Max Total - wave functions 12.58 12.58 302.01 - beta-functions 8.39 8.39 201.38 - q-functions 12.62 12.62 302.82 + wave functions 18.88 18.88 302.01 + beta-functions 12.59 12.59 201.42 + q-functions 6.31 6.31 100.94 @@ -184,22 +184,28 @@ Species X Y Z dX dY dZ Diagonalization using lapack for step=0 count=1 +Diagonalization using lapack for step=0 count=2 + + +Diagonalization using lapack for step=0 count=3 + + KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 [kpt 0 -1 0] -8.4943 [2.000] -3.1347 [2.000] -3.1347 [2.000] -3.1347 [2.000] -3.1347 [2.000] -[kpt 0 -1 1] -0.1169 [2.000] -0.1169 [2.000] -0.1169 [2.000] -0.1168 [2.000] -0.0930 [2.000] -[kpt 0 -1 2] -0.0930 [2.000] -0.0930 [2.000] -0.0929 [2.000] -0.0929 [2.000] -0.0929 [2.000] -[kpt 0 -1 3] 6.1912 [2.000] 6.1912 [2.000] 6.1912 [2.000] 6.1912 [2.000] 6.1912 [2.000] -[kpt 0 -1 4] 6.1912 [2.000] 9.5158 [2.000] 9.5158 [2.000] 9.5158 [2.000] 9.5158 [2.000] -[kpt 0 -1 5] 9.5158 [2.000] 9.5158 [2.000] 9.5158 [2.000] 9.5158 [2.000] 12.3804 [2.000] -[kpt 0 -1 6] 12.3804 [2.000] 12.3804 [2.000] 18.7421 [0.000] 18.7421 [0.000] 18.7422 [0.000] -[kpt 0 -1 7] 20.7711 [0.000] 20.7711 [0.000] 20.7711 [0.000] 20.7711 [0.000] 20.7711 [0.000] -[kpt 0 -1 8] 20.7711 [0.000] 22.5484 [0.000] 22.5484 [0.000] 22.5484 [0.000] 22.5484 [0.000] -[kpt 0 -1 9] 22.7604 [0.000] 22.7604 [0.000] 22.7604 [0.000] 22.7604 [0.000] 22.7604 [0.000] -[kpt 0 -1 10] 22.7604 [0.000] 22.7604 [0.000] 22.7604 [0.000] 26.1210 [0.000] 29.2246 [0.000] -[kpt 0 -1 11] 29.2246 [0.000] 29.2246 [0.000] 29.2246 [0.000] 29.2246 [0.000] 29.2246 [0.000] -[kpt 0 -1 12] 31.0048 [0.000] 31.0048 [0.000] 31.0048 [0.000] 31.0048 [0.000] +[kpt 0 -1 1] -0.1170 [2.000] -0.1170 [2.000] -0.1170 [2.000] -0.1170 [2.000] -0.0930 [2.000] +[kpt 0 -1 2] -0.0930 [2.000] -0.0930 [2.000] -0.0930 [2.000] -0.0930 [2.000] -0.0930 [2.000] +[kpt 0 -1 3] 6.1915 [2.000] 6.1915 [2.000] 6.1915 [2.000] 6.1915 [2.000] 6.1915 [2.000] +[kpt 0 -1 4] 6.1915 [2.000] 9.5164 [2.000] 9.5164 [2.000] 9.5164 [2.000] 9.5164 [2.000] +[kpt 0 -1 5] 9.5164 [2.000] 9.5164 [2.000] 9.5164 [2.000] 9.5164 [2.000] 12.3809 [2.000] +[kpt 0 -1 6] 12.3809 [2.000] 12.3809 [2.000] 18.7433 [0.000] 18.7433 [0.000] 18.7433 [0.000] +[kpt 0 -1 7] 20.7725 [0.000] 20.7725 [0.000] 20.7725 [0.000] 20.7725 [0.000] 20.7725 [0.000] +[kpt 0 -1 8] 20.7725 [0.000] 22.5488 [0.000] 22.5488 [0.000] 22.5488 [0.000] 22.5488 [0.000] +[kpt 0 -1 9] 22.7620 [0.000] 22.7620 [0.000] 22.7620 [0.000] 22.7620 [0.000] 22.7620 [0.000] +[kpt 0 -1 10] 22.7620 [0.000] 22.7620 [0.000] 22.7620 [0.000] 26.1210 [0.000] 29.2270 [0.000] +[kpt 0 -1 11] 29.2270 [0.000] 29.2270 [0.000] 29.2270 [0.000] 29.2270 [0.000] 29.2270 [0.000] +[kpt 0 -1 12] 31.0069 [0.000] 31.0069 [0.000] 31.0069 [0.000] 31.0069 [0.000] @@ -208,17 +214,17 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0 [kpt 1 -1 0] -6.7654 [2.000] -6.7654 [2.000] -2.6946 [2.000] -2.6946 [2.000] -2.6946 [2.000] [kpt 1 -1 1] -2.6946 [2.000] -2.6946 [2.000] -2.6946 [2.000] 1.9555 [2.000] 1.9555 [2.000] -[kpt 1 -1 2] 1.9555 [2.000] 1.9555 [2.000] 1.9555 [2.000] 1.9555 [2.000] 5.8114 [2.000] -[kpt 1 -1 3] 5.8114 [2.000] 5.8114 [2.000] 5.8114 [2.000] 5.8114 [2.000] 5.8114 [2.000] -[kpt 1 -1 4] 6.1002 [2.000] 6.1003 [2.000] 7.5363 [2.000] 7.5363 [2.000] 7.5363 [2.000] -[kpt 1 -1 5] 7.5363 [2.000] 7.5363 [2.000] 7.5363 [2.000] 10.5974 [2.000] 10.5974 [2.000] -[kpt 1 -1 6] 10.5975 [2.000] 10.5975 [2.000] 21.1850 [0.000] 21.1850 [0.000] 21.1850 [0.000] -[kpt 1 -1 7] 21.1850 [0.000] 21.1850 [0.000] 21.1850 [0.000] 21.2314 [0.000] 21.2314 [0.000] -[kpt 1 -1 8] 21.2314 [0.000] 21.2315 [0.000] 21.6259 [0.000] 21.6259 [0.000] 25.6758 [0.000] -[kpt 1 -1 9] 25.6758 [0.000] 25.6758 [0.000] 25.6759 [0.000] 25.6759 [0.000] 25.6759 [0.000] -[kpt 1 -1 10] 26.3162 [0.000] 26.3162 [0.000] 26.3162 [0.000] 26.3162 [0.000] 26.3162 [0.000] -[kpt 1 -1 11] 26.3162 [0.000] 28.0527 [0.000] 28.0530 [0.000] 28.6053 [0.000] 28.6053 [0.000] -[kpt 1 -1 12] 28.6053 [0.000] 28.6054 [0.000] 28.6054 [0.000] 28.6054 [0.000] +[kpt 1 -1 2] 1.9555 [2.000] 1.9555 [2.000] 1.9555 [2.000] 1.9555 [2.000] 5.8116 [2.000] +[kpt 1 -1 3] 5.8116 [2.000] 5.8116 [2.000] 5.8116 [2.000] 5.8116 [2.000] 5.8116 [2.000] +[kpt 1 -1 4] 6.1004 [2.000] 6.1005 [2.000] 7.5366 [2.000] 7.5366 [2.000] 7.5367 [2.000] +[kpt 1 -1 5] 7.5367 [2.000] 7.5367 [2.000] 7.5367 [2.000] 10.5980 [2.000] 10.5980 [2.000] +[kpt 1 -1 6] 10.5980 [2.000] 10.5980 [2.000] 21.1862 [0.000] 21.1862 [0.000] 21.1862 [0.000] +[kpt 1 -1 7] 21.1863 [0.000] 21.1863 [0.000] 21.1863 [0.000] 21.2331 [0.000] 21.2332 [0.000] +[kpt 1 -1 8] 21.2332 [0.000] 21.2332 [0.000] 21.6266 [0.000] 21.6267 [0.000] 25.6767 [0.000] +[kpt 1 -1 9] 25.6767 [0.000] 25.6767 [0.000] 25.6768 [0.000] 25.6768 [0.000] 25.6768 [0.000] +[kpt 1 -1 10] 26.3181 [0.000] 26.3181 [0.000] 26.3181 [0.000] 26.3182 [0.000] 26.3182 [0.000] +[kpt 1 -1 11] 26.3182 [0.000] 28.0534 [0.000] 28.0536 [0.000] 28.6073 [0.000] 28.6073 [0.000] +[kpt 1 -1 12] 28.6073 [0.000] 28.6074 [0.000] 28.6074 [0.000] 28.6074 [0.000] @@ -227,332 +233,355 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.500000 0 [kpt 2 -1 0] -6.1904 [2.000] -6.1904 [2.000] -4.1305 [2.000] -4.1305 [2.000] -4.1305 [2.000] [kpt 2 -1 1] -4.1305 [2.000] 0.5459 [2.000] 0.5459 [2.000] 0.5459 [2.000] 0.5459 [2.000] -[kpt 2 -1 2] 3.8185 [2.000] 3.8185 [2.000] 3.8185 [2.000] 3.8185 [2.000] 4.4317 [2.000] -[kpt 2 -1 3] 4.4317 [2.000] 4.4317 [2.000] 4.4317 [2.000] 5.1589 [2.000] 5.1589 [2.000] -[kpt 2 -1 4] 5.1589 [2.000] 5.1589 [2.000] 7.8644 [2.000] 7.8645 [2.000] 8.2883 [2.000] -[kpt 2 -1 5] 8.2883 [2.000] 8.2883 [2.000] 8.2883 [2.000] 9.3351 [2.000] 9.3351 [2.000] -[kpt 2 -1 6] 9.3351 [2.000] 9.3351 [2.000] 18.1593 [0.000] 18.1593 [0.000] 22.5716 [0.000] -[kpt 2 -1 7] 22.5716 [0.000] 22.5716 [0.000] 22.5716 [0.000] 23.3651 [0.000] 23.3651 [0.000] -[kpt 2 -1 8] 23.3651 [0.000] 23.3651 [0.000] 24.8019 [0.000] 24.8019 [0.000] 24.8020 [0.000] -[kpt 2 -1 9] 24.8020 [0.000] 25.6585 [0.000] 25.6585 [0.000] 25.6585 [0.000] 25.6585 [0.000] -[kpt 2 -1 10] 26.0242 [0.000] 26.0242 [0.000] 26.0242 [0.000] 26.0242 [0.000] 26.3205 [0.000] -[kpt 2 -1 11] 26.3207 [0.000] 27.0127 [0.000] 27.0127 [0.000] 27.0127 [0.000] 27.0127 [0.000] -[kpt 2 -1 12] 28.4355 [0.000] 28.4355 [0.000] 28.4355 [0.000] 28.4355 [0.000] +[kpt 2 -1 2] 3.8187 [2.000] 3.8187 [2.000] 3.8187 [2.000] 3.8187 [2.000] 4.4317 [2.000] +[kpt 2 -1 3] 4.4317 [2.000] 4.4318 [2.000] 4.4318 [2.000] 5.1590 [2.000] 5.1590 [2.000] +[kpt 2 -1 4] 5.1590 [2.000] 5.1590 [2.000] 7.8647 [2.000] 7.8648 [2.000] 8.2886 [2.000] +[kpt 2 -1 5] 8.2886 [2.000] 8.2886 [2.000] 8.2886 [2.000] 9.3356 [2.000] 9.3356 [2.000] +[kpt 2 -1 6] 9.3356 [2.000] 9.3356 [2.000] 18.1599 [0.000] 18.1600 [0.000] 22.5729 [0.000] +[kpt 2 -1 7] 22.5729 [0.000] 22.5729 [0.000] 22.5729 [0.000] 23.3668 [0.000] 23.3668 [0.000] +[kpt 2 -1 8] 23.3669 [0.000] 23.3669 [0.000] 24.8037 [0.000] 24.8037 [0.000] 24.8037 [0.000] +[kpt 2 -1 9] 24.8037 [0.000] 25.6597 [0.000] 25.6597 [0.000] 25.6597 [0.000] 25.6597 [0.000] +[kpt 2 -1 10] 26.0256 [0.000] 26.0256 [0.000] 26.0256 [0.000] 26.0256 [0.000] 26.3209 [0.000] +[kpt 2 -1 11] 26.3211 [0.000] 27.0149 [0.000] 27.0149 [0.000] 27.0149 [0.000] 27.0149 [0.000] +[kpt 2 -1 12] 28.4370 [0.000] 28.4370 [0.000] 28.4370 [0.000] 28.4370 [0.000] Charge density mixing: Linear with a constant of 0.70 -Diagonalization using lapack for step=0 count=2 +Diagonalization using lapack for step=0 count=4 + + +Diagonalization using lapack for step=0 count=5 + +Diagonalization using lapack for step=0 count=6 -FERMI ENERGY = 12.70684182 eV -@@ EIGENVALUE SUM = 9.202941 Ha + +FERMI ENERGY = 12.70562817 eV +@@ EIGENVALUE SUM = 9.310558 Ha @@ ION_ION = -102.605677 Ha -@@ ELECTROSTATIC = -6.007845 Ha -@@ VXC = -36.655171 Ha -@@ EXC = -28.906284 Ha -@@ TOTAL ENERGY = -91.661693 Ha +@@ ELECTROSTATIC = -6.008627 Ha +@@ VXC = -36.655515 Ha +@@ EXC = -28.906616 Ha +@@ TOTAL ENERGY = -91.554847 Ha @@ estimated error = **************** Charge density mixing: Linear with a constant of 0.70 + + write_data: Opening output file 'Waves/wave.out.restart' failed + Trying to create subdirectory in case it does not exist + + Creating directory Waves successfully + WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 8 files = 1.2 Mb -WriteData: writing took 0.0 seconds, writing speed 93.188 Mbps +WriteData: total size of each of the 16 files = 1.8 Mb +WriteData: writing took 0.0 seconds, writing speed 71.218 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 0 0] -8.7208 [2.000] -2.9031 [2.000] -2.9028 [2.000] -2.9028 [2.000] -2.9028 [2.000] -[kpt 0 0 1] -0.3843 [2.000] -0.3842 [2.000] -0.3842 [2.000] -0.3835 [2.000] 0.0742 [2.000] -[kpt 0 0 2] 0.0742 [2.000] 0.0743 [2.000] 0.0877 [2.000] 0.0877 [2.000] 0.0877 [2.000] -[kpt 0 0 3] 6.4935 [2.000] 6.4935 [2.000] 6.4936 [2.000] 6.5005 [2.000] 6.5005 [2.000] -[kpt 0 0 4] 6.5006 [2.000] 9.9100 [2.000] 9.9100 [2.000] 9.9133 [2.000] 9.9133 [2.000] -[kpt 0 0 5] 9.9134 [2.000] 9.9147 [2.000] 9.9148 [2.000] 9.9148 [2.000] 12.6968 [2.000] -[kpt 0 0 6] 12.6969 [2.000] 12.7068 [2.000] 18.5224 [0.000] 18.5224 [0.000] 18.5892 [0.000] -[kpt 0 0 7] 19.2860 [0.000] 19.2861 [0.000] 19.2861 [0.000] 19.5471 [0.000] 19.5471 [0.000] -[kpt 0 0 8] 19.5472 [0.000] 21.9996 [0.000] 21.9996 [0.000] 21.9996 [0.000] 22.4818 [0.000] -[kpt 0 0 9] 22.6181 [0.000] 22.6181 [0.000] 22.6181 [0.000] +[kpt 0 0 0] -8.7235 [2.000] -2.9027 [2.000] -2.9023 [2.000] -2.9022 [2.000] -2.9017 [2.000] +[kpt 0 0 1] -0.3874 [2.000] -0.3873 [2.000] -0.3872 [2.000] -0.3869 [2.000] 0.0727 [2.000] +[kpt 0 0 2] 0.0745 [2.000] 0.0751 [2.000] 0.0871 [2.000] 0.0871 [2.000] 0.0878 [2.000] +[kpt 0 0 3] 6.4928 [2.000] 6.4928 [2.000] 6.4929 [2.000] 6.4997 [2.000] 6.4997 [2.000] +[kpt 0 0 4] 6.4997 [2.000] 9.9096 [2.000] 9.9097 [2.000] 9.9129 [2.000] 9.9129 [2.000] +[kpt 0 0 5] 9.9130 [2.000] 9.9144 [2.000] 9.9145 [2.000] 9.9145 [2.000] 12.6954 [2.000] +[kpt 0 0 6] 12.6959 [2.000] 12.7056 [2.000] 18.5195 [0.000] 18.5198 [0.000] 18.5856 [0.000] +[kpt 0 0 7] 19.2475 [0.000] 19.2606 [0.000] 19.2694 [0.000] 19.5245 [0.000] 19.5248 [0.000] +[kpt 0 0 8] 19.5280 [0.000] 21.9864 [0.000] 21.9868 [0.000] 21.9870 [0.000] 22.4763 [0.000] +[kpt 0 0 9] 22.6120 [0.000] 22.6148 [0.000] 22.6169 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.500000 -[kpt 1 0 0] -6.8899 [2.000] -6.8808 [2.000] -2.5541 [2.000] -2.5457 [2.000] -2.5456 [2.000] -[kpt 1 0 1] -2.5424 [2.000] -2.5377 [2.000] -2.5376 [2.000] 2.1581 [2.000] 2.1581 [2.000] -[kpt 1 0 2] 2.1648 [2.000] 2.1676 [2.000] 2.1678 [2.000] 2.1732 [2.000] 6.1520 [2.000] -[kpt 1 0 3] 6.1534 [2.000] 6.1536 [2.000] 6.1564 [2.000] 6.1573 [2.000] 6.1574 [2.000] -[kpt 1 0 4] 6.3954 [2.000] 6.3972 [2.000] 7.9478 [2.000] 7.9478 [2.000] 7.9548 [2.000] -[kpt 1 0 5] 7.9548 [2.000] 7.9549 [2.000] 7.9549 [2.000] 11.0535 [2.000] 11.0547 [2.000] -[kpt 1 0 6] 11.0629 [2.000] 11.0664 [2.000] 20.1318 [0.000] 20.2690 [0.000] 20.3049 [0.000] -[kpt 1 0 7] 20.3050 [0.000] 20.4365 [0.000] 20.4395 [0.000] 20.8539 [0.000] 20.8936 [0.000] -[kpt 1 0 8] 20.9172 [0.000] 20.9582 [0.000] 21.5788 [0.000] 21.6723 [0.000] 25.8582 [0.000] -[kpt 1 0 9] 25.8582 [0.000] 25.8747 [0.000] 25.8885 [0.000] +[kpt 1 0 0] -6.8762 [2.000] -6.8658 [2.000] -2.5339 [2.000] -2.5232 [2.000] -2.5225 [2.000] +[kpt 1 0 1] -2.5208 [2.000] -2.5147 [2.000] -2.5145 [2.000] 2.1763 [2.000] 2.1765 [2.000] +[kpt 1 0 2] 2.1858 [2.000] 2.1859 [2.000] 2.1862 [2.000] 2.1942 [2.000] 6.1706 [2.000] +[kpt 1 0 3] 6.1723 [2.000] 6.1725 [2.000] 6.1748 [2.000] 6.1763 [2.000] 6.1764 [2.000] +[kpt 1 0 4] 6.4169 [2.000] 6.4184 [2.000] 7.9673 [2.000] 7.9677 [2.000] 7.9749 [2.000] +[kpt 1 0 5] 7.9752 [2.000] 7.9755 [2.000] 7.9755 [2.000] 11.0821 [2.000] 11.0838 [2.000] +[kpt 1 0 6] 11.0939 [2.000] 11.0980 [2.000] 20.1131 [0.000] 20.2609 [0.000] 20.2931 [0.000] +[kpt 1 0 7] 20.2950 [0.000] 20.4335 [0.000] 20.4347 [0.000] 20.8515 [0.000] 20.8918 [0.000] +[kpt 1 0 8] 20.9135 [0.000] 20.9560 [0.000] 21.6025 [0.000] 21.6970 [0.000] 25.8807 [0.000] +[kpt 1 0 9] 25.8818 [0.000] 25.8949 [0.000] 25.9113 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.500000 0.500000 -[kpt 2 0 0] -6.3207 [2.000] -6.3167 [2.000] -4.1214 [2.000] -4.1157 [2.000] -4.1125 [2.000] -[kpt 2 0 1] -4.1124 [2.000] 0.8830 [2.000] 0.8831 [2.000] 0.8887 [2.000] 0.8887 [2.000] -[kpt 2 0 2] 4.1642 [2.000] 4.1643 [2.000] 4.1702 [2.000] 4.1716 [2.000] 4.5854 [2.000] -[kpt 2 0 3] 4.5854 [2.000] 4.5923 [2.000] 4.5923 [2.000] 5.3603 [2.000] 5.3609 [2.000] -[kpt 2 0 4] 5.3611 [2.000] 5.3630 [2.000] 8.3191 [2.000] 8.3223 [2.000] 8.6840 [2.000] -[kpt 2 0 5] 8.6876 [2.000] 8.6892 [2.000] 8.6919 [2.000] 9.7678 [2.000] 9.7694 [2.000] -[kpt 2 0 6] 9.7721 [2.000] 9.7722 [2.000] 17.7744 [0.000] 17.9224 [0.000] 21.9956 [0.000] -[kpt 2 0 7] 22.0545 [0.000] 22.1446 [0.000] 22.1446 [0.000] 23.0498 [0.000] 23.0542 [0.000] -[kpt 2 0 8] 23.1134 [0.000] 23.1134 [0.000] 24.5687 [0.000] 24.6408 [0.000] 24.6436 [0.000] -[kpt 2 0 9] 24.7011 [0.000] 25.7919 [0.000] 25.7919 [0.000] +[kpt 2 0 0] -6.2503 [2.000] -6.2437 [2.000] -4.0331 [2.000] -4.0279 [2.000] -4.0235 [2.000] +[kpt 2 0 1] -4.0231 [2.000] 1.0129 [2.000] 1.0132 [2.000] 1.0353 [2.000] 1.0358 [2.000] +[kpt 2 0 2] 4.2740 [2.000] 4.2742 [2.000] 4.2941 [2.000] 4.2962 [2.000] 4.5997 [2.000] +[kpt 2 0 3] 4.5998 [2.000] 4.6144 [2.000] 4.6148 [2.000] 5.4104 [2.000] 5.4146 [2.000] +[kpt 2 0 4] 5.4193 [2.000] 5.4194 [2.000] 8.4822 [2.000] 8.4850 [2.000] 8.7752 [2.000] +[kpt 2 0 5] 8.7800 [2.000] 8.7893 [2.000] 8.7932 [2.000] 9.8852 [2.000] 9.8874 [2.000] +[kpt 2 0 6] 9.9001 [2.000] 9.9003 [2.000] 17.7905 [0.000] 17.9613 [0.000] 22.0614 [0.000] +[kpt 2 0 7] 22.1212 [0.000] 22.2165 [0.000] 22.2173 [0.000] 23.0711 [0.000] 23.0759 [0.000] +[kpt 2 0 8] 23.1376 [0.000] 23.1377 [0.000] 24.6289 [0.000] 24.7056 [0.000] 24.7062 [0.000] +[kpt 2 0 9] 24.7678 [0.000] 25.8980 [0.000] 25.8997 [0.000] + +Total charge in supercell = 64.02497259 + quench: [md: 0/100 scf: 0/40 step time: 2.05 scf time: 2.12 secs RMS[dV]: 1.45e-02 ] -Total charge in supercell = 64.02391861 - quench: [md: 0/100 scf: 0/40 step time: 0.33 scf time: 0.47 secs RMS[dV]: 1.44e-02 ] +average potential = 5.55e-17 -average potential = -5.66e-17 +Diagonalization using lapack for step=1 count=7 -Diagonalization using lapack for step=1 count=3 +Diagonalization using lapack for step=1 count=8 -FERMI ENERGY = 13.21886187 eV -@@ EIGENVALUE SUM = 10.080674 Ha + +Diagonalization using lapack for step=1 count=9 + + +FERMI ENERGY = 13.19732922 eV +@@ EIGENVALUE SUM = 10.060741 Ha @@ ION_ION = -102.605677 Ha -@@ ELECTROSTATIC = -7.096922 Ha -@@ VXC = -37.157853 Ha -@@ EXC = -29.314869 Ha -@@ TOTAL ENERGY = -91.778941 Ha -@@ estimated error = 9.92e-02 Ha +@@ ELECTROSTATIC = -7.058080 Ha +@@ VXC = -37.139744 Ha +@@ EXC = -29.300196 Ha +@@ TOTAL ENERGY = -91.763467 Ha +@@ estimated error = 9.23e-02 Ha Charge density mixing: Linear with a constant of 0.70 - quench: [md: 0/100 scf: 1/40 step time: 0.33 scf time: 0.80 secs RMS[dV]: 2.64e-02 ] + quench: [md: 0/100 scf: 1/40 step time: 1.92 scf time: 4.04 secs RMS[dV]: 2.56e-02 ] + +average potential = 7.98e-17 -average potential = -7.93e-17 +Diagonalization using lapack for step=2 count=10 -Diagonalization using lapack for step=2 count=4 +Diagonalization using lapack for step=2 count=11 -FERMI ENERGY = 13.44880214 eV -@@ EIGENVALUE SUM = 10.493224 Ha + +Diagonalization using lapack for step=2 count=12 + + +FERMI ENERGY = 13.43492174 eV +@@ EIGENVALUE SUM = 10.471174 Ha @@ ION_ION = -102.605677 Ha -@@ ELECTROSTATIC = -7.573356 Ha -@@ VXC = -37.383816 Ha -@@ EXC = -29.497879 Ha -@@ TOTAL ENERGY = -91.799872 Ha -@@ estimated error = 1.75e-02 Ha +@@ ELECTROSTATIC = -7.546775 Ha +@@ VXC = -37.371293 Ha +@@ EXC = -29.487774 Ha +@@ TOTAL ENERGY = -91.797759 Ha +@@ estimated error = 1.84e-02 Ha Charge density mixing: Linear with a constant of 0.70 - quench: [md: 0/100 scf: 2/40 step time: 0.32 scf time: 1.11 secs RMS[dV]: 1.20e-02 ] + quench: [md: 0/100 scf: 2/40 step time: 1.68 scf time: 5.72 secs RMS[dV]: 1.23e-02 ] + + +average potential = 1.84e-16 +Diagonalization using lapack for step=3 count=13 -average potential = 1.34e-17 -Diagonalization using lapack for step=3 count=5 +Diagonalization using lapack for step=3 count=14 -FERMI ENERGY = 13.51954991 eV -@@ EIGENVALUE SUM = 10.619620 Ha +Diagonalization using lapack for step=3 count=15 + + +FERMI ENERGY = 13.51388613 eV +@@ EIGENVALUE SUM = 10.610039 Ha @@ ION_ION = -102.605677 Ha -@@ ELECTROSTATIC = -7.720688 Ha -@@ VXC = -37.455426 Ha -@@ EXC = -29.555425 Ha -@@ TOTAL ENERGY = -91.806744 Ha -@@ estimated error = 1.86e-03 Ha +@@ ELECTROSTATIC = -7.709637 Ha +@@ VXC = -37.450159 Ha +@@ EXC = -29.551218 Ha +@@ TOTAL ENERGY = -91.806334 Ha +@@ estimated error = 2.21e-03 Ha Charge density mixing: Linear with a constant of 0.70 - quench: [md: 0/100 scf: 3/40 step time: 0.32 scf time: 1.43 secs RMS[dV]: 4.23e-03 ] + quench: [md: 0/100 scf: 3/40 step time: 2.10 scf time: 7.82 secs RMS[dV]: 4.51e-03 ] -average potential = 1.10e-17 +average potential = 3.82e-17 Davidson converged in 4 steps +Davidson converged in 6 steps +Davidson converged in 5 steps -FERMI ENERGY = 13.53668797 eV -@@ EIGENVALUE SUM = 10.647190 Ha +FERMI ENERGY = 13.53489854 eV +@@ EIGENVALUE SUM = 10.643948 Ha @@ ION_ION = -102.605677 Ha -@@ ELECTROSTATIC = -7.755569 Ha -@@ VXC = -37.473042 Ha -@@ EXC = -29.569335 Ha -@@ TOTAL ENERGY = -91.810349 Ha -@@ estimated error = 1.70e-04 Ha +@@ ELECTROSTATIC = -7.752050 Ha +@@ VXC = -37.471333 Ha +@@ EXC = -29.567998 Ha +@@ TOTAL ENERGY = -91.810444 Ha +@@ estimated error = 2.21e-04 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 4/40 step time: 0.54 scf time: 1.97 secs RMS[dV]: 1.36e-03 ] + quench: [md: 0/100 scf: 4/40 step time: 4.44 scf time: 12.26 secs RMS[dV]: 1.49e-03 ] -average potential = -3.00e-16 +average potential = 2.78e-17 +Davidson converged in 1 steps +Davidson converged in 1 steps Davidson converged in 1 steps -FERMI ENERGY = 13.53691089 eV -@@ EIGENVALUE SUM = 10.648441 Ha +FERMI ENERGY = 13.53674345 eV +@@ EIGENVALUE SUM = 10.648539 Ha @@ ION_ION = -102.605677 Ha -@@ ELECTROSTATIC = -7.757238 Ha -@@ VXC = -37.474261 Ha -@@ EXC = -29.570138 Ha -@@ TOTAL ENERGY = -91.810351 Ha -@@ estimated error = 2.80e-05 Ha +@@ ELECTROSTATIC = -7.757541 Ha +@@ VXC = -37.474560 Ha +@@ EXC = -29.570327 Ha +@@ TOTAL ENERGY = -91.810446 Ha +@@ estimated error = 3.67e-05 Ha Charge density mixing: Broyden WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 8 files = 1.4 Mb -WriteData: writing took 0.0 seconds, writing speed 98.615 Mbps +WriteData: total size of each of the 16 files = 1.8 Mb +WriteData: writing took 0.0 seconds, writing speed 72.245 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 5 0] -8.0471 [2.000] -2.2177 [2.000] -2.2177 [2.000] -2.2177 [2.000] -2.2177 [2.000] -[kpt 0 5 1] 0.0634 [2.000] 0.0634 [2.000] 0.0634 [2.000] 0.0634 [2.000] 0.7196 [2.000] -[kpt 0 5 2] 0.7196 [2.000] 0.7196 [2.000] 0.7196 [2.000] 0.7196 [2.000] 0.7196 [2.000] -[kpt 0 5 3] 7.1791 [2.000] 7.1791 [2.000] 7.1791 [2.000] 7.1792 [2.000] 7.1792 [2.000] -[kpt 0 5 4] 7.1792 [2.000] 10.7108 [2.000] 10.7108 [2.000] 10.7108 [2.000] 10.7108 [2.000] -[kpt 0 5 5] 10.7108 [2.000] 10.7109 [2.000] 10.7109 [2.000] 10.7109 [2.000] 13.5369 [2.000] -[kpt 0 5 6] 13.5369 [2.000] 13.5369 [2.000] 18.3223 [0.000] 18.3223 [0.000] 18.3223 [0.000] -[kpt 0 5 7] 18.3224 [0.000] 18.3224 [0.000] 18.3224 [0.000] 19.1461 [0.000] 19.1461 [0.000] -[kpt 0 5 8] 19.1463 [0.000] 22.0299 [0.000] 22.0299 [0.000] 22.0299 [0.000] 22.5361 [0.000] -[kpt 0 5 9] 22.5361 [0.000] 22.5361 [0.000] 22.5361 [0.000] +[kpt 0 5 0] -8.0468 [2.000] -2.2175 [2.000] -2.2175 [2.000] -2.2175 [2.000] -2.2175 [2.000] +[kpt 0 5 1] 0.0636 [2.000] 0.0636 [2.000] 0.0636 [2.000] 0.0636 [2.000] 0.7197 [2.000] +[kpt 0 5 2] 0.7197 [2.000] 0.7197 [2.000] 0.7197 [2.000] 0.7197 [2.000] 0.7197 [2.000] +[kpt 0 5 3] 7.1790 [2.000] 7.1790 [2.000] 7.1790 [2.000] 7.1791 [2.000] 7.1791 [2.000] +[kpt 0 5 4] 7.1791 [2.000] 10.7107 [2.000] 10.7107 [2.000] 10.7107 [2.000] 10.7107 [2.000] +[kpt 0 5 5] 10.7107 [2.000] 10.7107 [2.000] 10.7107 [2.000] 10.7107 [2.000] 13.5367 [2.000] +[kpt 0 5 6] 13.5367 [2.000] 13.5367 [2.000] 18.3230 [0.000] 18.3230 [0.000] 18.3230 [0.000] +[kpt 0 5 7] 18.3230 [0.000] 18.3230 [0.000] 18.3230 [0.000] 19.1458 [0.000] 19.1458 [0.000] +[kpt 0 5 8] 19.1460 [0.000] 22.0298 [0.000] 22.0298 [0.000] 22.0298 [0.000] 22.5364 [0.000] +[kpt 0 5 9] 22.5364 [0.000] 22.5364 [0.000] 22.5364 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.500000 -[kpt 1 5 0] -6.3221 [2.000] -6.3221 [2.000] -1.9848 [2.000] -1.9848 [2.000] -1.9848 [2.000] -[kpt 1 5 1] -1.9847 [2.000] -1.9847 [2.000] -1.9847 [2.000] 2.6908 [2.000] 2.6908 [2.000] -[kpt 1 5 2] 2.6908 [2.000] 2.6908 [2.000] 2.6908 [2.000] 2.6908 [2.000] 6.7497 [2.000] -[kpt 1 5 3] 6.7497 [2.000] 6.7497 [2.000] 6.7498 [2.000] 6.7498 [2.000] 6.7498 [2.000] -[kpt 1 5 4] 6.9049 [2.000] 6.9050 [2.000] 8.6135 [2.000] 8.6135 [2.000] 8.6135 [2.000] -[kpt 1 5 5] 8.6135 [2.000] 8.6135 [2.000] 8.6135 [2.000] 11.7737 [2.000] 11.7737 [2.000] -[kpt 1 5 6] 11.7738 [2.000] 11.7738 [2.000] 19.6483 [0.000] 19.6483 [0.000] 19.6483 [0.000] -[kpt 1 5 7] 19.6483 [0.000] 19.6486 [0.000] 19.6493 [0.000] 21.3637 [0.000] 21.3637 [0.000] -[kpt 1 5 8] 21.3637 [0.000] 21.3637 [0.000] 21.7798 [0.000] 21.7811 [0.000] 25.0435 [0.000] -[kpt 1 5 9] 25.0435 [0.000] 25.0436 [0.000] 25.0490 [0.000] +[kpt 1 5 0] -6.3218 [2.000] -6.3218 [2.000] -1.9846 [2.000] -1.9846 [2.000] -1.9846 [2.000] +[kpt 1 5 1] -1.9846 [2.000] -1.9846 [2.000] -1.9846 [2.000] 2.6909 [2.000] 2.6909 [2.000] +[kpt 1 5 2] 2.6909 [2.000] 2.6909 [2.000] 2.6909 [2.000] 2.6909 [2.000] 6.7498 [2.000] +[kpt 1 5 3] 6.7498 [2.000] 6.7498 [2.000] 6.7498 [2.000] 6.7498 [2.000] 6.7498 [2.000] +[kpt 1 5 4] 6.9050 [2.000] 6.9050 [2.000] 8.6134 [2.000] 8.6134 [2.000] 8.6134 [2.000] +[kpt 1 5 5] 8.6134 [2.000] 8.6134 [2.000] 8.6134 [2.000] 11.7735 [2.000] 11.7736 [2.000] +[kpt 1 5 6] 11.7736 [2.000] 11.7737 [2.000] 19.6487 [0.000] 19.6487 [0.000] 19.6487 [0.000] +[kpt 1 5 7] 19.6487 [0.000] 19.6490 [0.000] 19.6497 [0.000] 21.3634 [0.000] 21.3635 [0.000] +[kpt 1 5 8] 21.3635 [0.000] 21.3635 [0.000] 21.7799 [0.000] 21.7812 [0.000] 25.0434 [0.000] +[kpt 1 5 9] 25.0437 [0.000] 25.0438 [0.000] 25.0467 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.500000 0.500000 -[kpt 2 5 0] -5.7497 [2.000] -5.7497 [2.000] -3.5516 [2.000] -3.5516 [2.000] -3.5516 [2.000] -[kpt 2 5 1] -3.5516 [2.000] 1.5283 [2.000] 1.5283 [2.000] 1.5283 [2.000] 1.5283 [2.000] -[kpt 2 5 2] 4.7988 [2.000] 4.7988 [2.000] 4.7988 [2.000] 4.7988 [2.000] 5.1302 [2.000] -[kpt 2 5 3] 5.1302 [2.000] 5.1302 [2.000] 5.1302 [2.000] 5.8646 [2.000] 5.8646 [2.000] -[kpt 2 5 4] 5.8646 [2.000] 5.8646 [2.000] 9.0194 [2.000] 9.0195 [2.000] 9.3737 [2.000] -[kpt 2 5 5] 9.3737 [2.000] 9.3737 [2.000] 9.3737 [2.000] 10.4963 [2.000] 10.4963 [2.000] -[kpt 2 5 6] 10.4964 [2.000] 10.4964 [2.000] 18.0050 [0.000] 18.0050 [0.000] 21.5175 [0.000] -[kpt 2 5 7] 21.5175 [0.000] 21.5180 [0.000] 21.5180 [0.000] 23.6003 [0.000] 23.6003 [0.000] -[kpt 2 5 8] 23.6003 [0.000] 23.6003 [0.000] 24.1983 [0.000] 24.1983 [0.000] 25.2014 [0.000] -[kpt 2 5 9] 25.2014 [0.000] 25.2014 [0.000] 25.2015 [0.000] +[kpt 2 5 0] -5.7495 [2.000] -5.7494 [2.000] -3.5514 [2.000] -3.5514 [2.000] -3.5514 [2.000] +[kpt 2 5 1] -3.5514 [2.000] 1.5284 [2.000] 1.5284 [2.000] 1.5284 [2.000] 1.5284 [2.000] +[kpt 2 5 2] 4.7988 [2.000] 4.7988 [2.000] 4.7988 [2.000] 4.7988 [2.000] 5.1304 [2.000] +[kpt 2 5 3] 5.1304 [2.000] 5.1304 [2.000] 5.1304 [2.000] 5.8647 [2.000] 5.8647 [2.000] +[kpt 2 5 4] 5.8648 [2.000] 5.8648 [2.000] 9.0193 [2.000] 9.0194 [2.000] 9.3736 [2.000] +[kpt 2 5 5] 9.3736 [2.000] 9.3736 [2.000] 9.3736 [2.000] 10.4962 [2.000] 10.4962 [2.000] +[kpt 2 5 6] 10.4962 [2.000] 10.4962 [2.000] 18.0052 [0.000] 18.0053 [0.000] 21.5177 [0.000] +[kpt 2 5 7] 21.5178 [0.000] 21.5183 [0.000] 21.5183 [0.000] 23.6000 [0.000] 23.6001 [0.000] +[kpt 2 5 8] 23.6001 [0.000] 23.6002 [0.000] 25.2011 [0.000] 25.2011 [0.000] 25.2012 [0.000] +[kpt 2 5 9] 25.2012 [0.000] 25.9748 [0.000] 25.9765 [0.000] Total charge in supercell = 64.00000000 - quench: [md: 0/100 scf: 5/40 step time: 0.30 scf time: 2.28 secs RMS[dV]: 4.59e-04 ] + quench: [md: 0/100 scf: 5/40 step time: 1.29 scf time: 13.58 secs RMS[dV]: 5.57e-04 ] -average potential = -1.56e-16 -Davidson converged in 1 steps +average potential = 4.02e-16 +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps -FERMI ENERGY = 13.53743458 eV -@@ EIGENVALUE SUM = 10.650219 Ha +FERMI ENERGY = 13.53762320 eV +@@ EIGENVALUE SUM = 10.650663 Ha @@ ION_ION = -102.605677 Ha -@@ ELECTROSTATIC = -7.759471 Ha -@@ VXC = -37.475752 Ha -@@ EXC = -29.571175 Ha -@@ TOTAL ENERGY = -91.810352 Ha -@@ estimated error = 6.86e-06 Ha +@@ ELECTROSTATIC = -7.760057 Ha +@@ VXC = -37.476029 Ha +@@ EXC = -29.571405 Ha +@@ TOTAL ENERGY = -91.810447 Ha +@@ estimated error = 3.20e-06 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 6/40 step time: 0.22 scf time: 2.50 secs RMS[dV]: 3.16e-04 ] + quench: [md: 0/100 scf: 6/40 step time: 2.30 scf time: 15.88 secs RMS[dV]: 2.12e-04 ] -average potential = -9.68e-17 -Davidson converged in 4 steps +average potential = 8.67e-17 +Davidson converged in 5 steps +Davidson converged in 5 steps +Davidson converged in 5 steps -FERMI ENERGY = 13.53778965 eV -@@ EIGENVALUE SUM = 10.650863 Ha +FERMI ENERGY = 13.53767301 eV +@@ EIGENVALUE SUM = 10.650748 Ha @@ ION_ION = -102.605677 Ha -@@ ELECTROSTATIC = -7.760168 Ha -@@ VXC = -37.476085 Ha -@@ EXC = -29.571456 Ha -@@ TOTAL ENERGY = -91.810352 Ha -@@ estimated error = 1.70e-08 Ha +@@ ELECTROSTATIC = -7.760141 Ha +@@ VXC = -37.476067 Ha +@@ EXC = -29.571444 Ha +@@ TOTAL ENERGY = -91.810447 Ha +@@ estimated error = 3.35e-09 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 7/40 step time: 0.44 scf time: 2.94 secs RMS[dV]: 3.25e-05 ] - + quench: [md: 0/100 scf: 7/40 step time: 4.21 scf time: 20.09 secs RMS[dV]: 2.06e-05 ] -average potential = 8.74e-17 -Davidson converged in 2 steps -FERMI ENERGY = 13.53776367 eV -@@ EIGENVALUE SUM = 10.650816 Ha -@@ ION_ION = -102.605677 Ha -@@ ELECTROSTATIC = -7.760117 Ha -@@ VXC = -37.476061 Ha -@@ EXC = -29.571436 Ha -@@ TOTAL ENERGY = -91.810352 Ha -@@ estimated error = 1.46e-09 Ha -Charge density mixing: Broyden - quench: [md: 0/100 scf: 8/40 step time: 0.28 scf time: 3.22 secs RMS[dV]: 3.96e-06 ] - - - Convergence criterion reached: Energy variation (7.49e-10) is lower than threshold (1.00e-09) + Convergence criterion reached: Energy variation (6.36e-10) is lower than threshold (1.00e-09) potential convergence has been achieved. stopping ... -[ 0 9 9 4 ] Quench.cpp: final total energy = -91.81035226 Ha +[ 0 8 8 21 ] Quench.cpp: final total energy = -91.81044667 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 9 0] -8.0457 [2.000] -2.2166 [2.000] -2.2166 [2.000] -2.2166 [2.000] -2.2166 [2.000] -[kpt 0 9 1] 0.0648 [2.000] 0.0648 [2.000] 0.0648 [2.000] 0.0648 [2.000] 0.7207 [2.000] -[kpt 0 9 2] 0.7207 [2.000] 0.7207 [2.000] 0.7207 [2.000] 0.7207 [2.000] 0.7207 [2.000] -[kpt 0 9 3] 7.1799 [2.000] 7.1799 [2.000] 7.1799 [2.000] 7.1799 [2.000] 7.1799 [2.000] -[kpt 0 9 4] 7.1799 [2.000] 10.7116 [2.000] 10.7116 [2.000] 10.7116 [2.000] 10.7116 [2.000] -[kpt 0 9 5] 10.7116 [2.000] 10.7116 [2.000] 10.7116 [2.000] 10.7116 [2.000] 13.5377 [2.000] -[kpt 0 9 6] 13.5377 [2.000] 13.5378 [2.000] 18.3245 [0.000] 18.3245 [0.000] 18.3245 [0.000] -[kpt 0 9 7] 18.3245 [0.000] 18.3245 [0.000] 18.3245 [0.000] 19.1466 [0.000] 19.1466 [0.000] -[kpt 0 9 8] 19.1467 [0.000] 22.0305 [0.000] 22.0305 [0.000] 22.0305 [0.000] 22.5376 [0.000] -[kpt 0 9 9] 22.5377 [0.000] 22.5377 [0.000] 22.5377 [0.000] +[kpt 0 8 0] -8.0457 [2.000] -2.2166 [2.000] -2.2166 [2.000] -2.2166 [2.000] -2.2166 [2.000] +[kpt 0 8 1] 0.0647 [2.000] 0.0647 [2.000] 0.0647 [2.000] 0.0647 [2.000] 0.7207 [2.000] +[kpt 0 8 2] 0.7207 [2.000] 0.7207 [2.000] 0.7207 [2.000] 0.7207 [2.000] 0.7207 [2.000] +[kpt 0 8 3] 7.1798 [2.000] 7.1798 [2.000] 7.1798 [2.000] 7.1799 [2.000] 7.1799 [2.000] +[kpt 0 8 4] 7.1799 [2.000] 10.7115 [2.000] 10.7115 [2.000] 10.7115 [2.000] 10.7115 [2.000] +[kpt 0 8 5] 10.7115 [2.000] 10.7116 [2.000] 10.7116 [2.000] 10.7116 [2.000] 13.5376 [2.000] +[kpt 0 8 6] 13.5376 [2.000] 13.5377 [2.000] 18.3245 [0.000] 18.3245 [0.000] 18.3245 [0.000] +[kpt 0 8 7] 18.3245 [0.000] 18.3245 [0.000] 18.3245 [0.000] 19.1465 [0.000] 19.1465 [0.000] +[kpt 0 8 8] 19.1465 [0.000] 22.0304 [0.000] 22.0304 [0.000] 22.0304 [0.000] 22.5377 [0.000] +[kpt 0 8 9] 22.5377 [0.000] 22.5377 [0.000] 22.5377 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.500000 -[kpt 1 9 0] -6.3208 [2.000] -6.3208 [2.000] -1.9836 [2.000] -1.9836 [2.000] -1.9836 [2.000] -[kpt 1 9 1] -1.9836 [2.000] -1.9836 [2.000] -1.9836 [2.000] 2.6919 [2.000] 2.6919 [2.000] -[kpt 1 9 2] 2.6919 [2.000] 2.6919 [2.000] 2.6919 [2.000] 2.6919 [2.000] 6.7508 [2.000] -[kpt 1 9 3] 6.7508 [2.000] 6.7508 [2.000] 6.7508 [2.000] 6.7508 [2.000] 6.7508 [2.000] -[kpt 1 9 4] 6.9059 [2.000] 6.9060 [2.000] 8.6142 [2.000] 8.6142 [2.000] 8.6143 [2.000] -[kpt 1 9 5] 8.6143 [2.000] 8.6143 [2.000] 8.6143 [2.000] 11.7745 [2.000] 11.7745 [2.000] -[kpt 1 9 6] 11.7746 [2.000] 11.7746 [2.000] 19.6501 [0.000] 19.6501 [0.000] 19.6501 [0.000] -[kpt 1 9 7] 19.6501 [0.000] 19.6501 [0.000] 19.6501 [0.000] 21.3642 [0.000] 21.3642 [0.000] -[kpt 1 9 8] 21.3642 [0.000] 21.3642 [0.000] 21.7809 [0.000] 21.7812 [0.000] 25.0445 [0.000] -[kpt 1 9 9] 25.0448 [0.000] 25.0448 [0.000] 25.0480 [0.000] +[kpt 1 8 0] -6.3208 [2.000] -6.3208 [2.000] -1.9836 [2.000] -1.9836 [2.000] -1.9836 [2.000] +[kpt 1 8 1] -1.9836 [2.000] -1.9836 [2.000] -1.9836 [2.000] 2.6919 [2.000] 2.6919 [2.000] +[kpt 1 8 2] 2.6919 [2.000] 2.6919 [2.000] 2.6919 [2.000] 2.6919 [2.000] 6.7507 [2.000] +[kpt 1 8 3] 6.7507 [2.000] 6.7507 [2.000] 6.7508 [2.000] 6.7508 [2.000] 6.7508 [2.000] +[kpt 1 8 4] 6.9059 [2.000] 6.9059 [2.000] 8.6142 [2.000] 8.6142 [2.000] 8.6142 [2.000] +[kpt 1 8 5] 8.6142 [2.000] 8.6142 [2.000] 8.6142 [2.000] 11.7744 [2.000] 11.7744 [2.000] +[kpt 1 8 6] 11.7745 [2.000] 11.7745 [2.000] 19.6500 [0.000] 19.6500 [0.000] 19.6500 [0.000] +[kpt 1 8 7] 19.6500 [0.000] 19.6501 [0.000] 19.6502 [0.000] 21.3641 [0.000] 21.3641 [0.000] +[kpt 1 8 8] 21.3641 [0.000] 21.3641 [0.000] 21.7809 [0.000] 21.7814 [0.000] 25.0445 [0.000] +[kpt 1 8 9] 25.0445 [0.000] 25.0445 [0.000] 25.0465 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.500000 0.500000 -[kpt 2 9 0] -5.7484 [2.000] -5.7484 [2.000] -3.5504 [2.000] -3.5504 [2.000] -3.5504 [2.000] -[kpt 2 9 1] -3.5504 [2.000] 1.5293 [2.000] 1.5293 [2.000] 1.5293 [2.000] 1.5293 [2.000] -[kpt 2 9 2] 4.7997 [2.000] 4.7997 [2.000] 4.7998 [2.000] 4.7998 [2.000] 5.1314 [2.000] -[kpt 2 9 3] 5.1314 [2.000] 5.1314 [2.000] 5.1314 [2.000] 5.8657 [2.000] 5.8657 [2.000] -[kpt 2 9 4] 5.8658 [2.000] 5.8658 [2.000] 9.0203 [2.000] 9.0204 [2.000] 9.3745 [2.000] -[kpt 2 9 5] 9.3745 [2.000] 9.3745 [2.000] 9.3745 [2.000] 10.4971 [2.000] 10.4971 [2.000] -[kpt 2 9 6] 10.4971 [2.000] 10.4971 [2.000] 18.0064 [0.000] 18.0064 [0.000] 21.5189 [0.000] -[kpt 2 9 7] 21.5189 [0.000] 21.5189 [0.000] 21.5190 [0.000] 23.6008 [0.000] 23.6008 [0.000] -[kpt 2 9 8] 23.6008 [0.000] 23.6008 [0.000] 24.1997 [0.000] 24.1997 [0.000] 25.2015 [0.000] -[kpt 2 9 9] 25.2019 [0.000] 25.2020 [0.000] 25.2021 [0.000] +[kpt 2 8 0] -5.7484 [2.000] -5.7484 [2.000] -3.5503 [2.000] -3.5503 [2.000] -3.5503 [2.000] +[kpt 2 8 1] -3.5503 [2.000] 1.5293 [2.000] 1.5293 [2.000] 1.5293 [2.000] 1.5293 [2.000] +[kpt 2 8 2] 4.7997 [2.000] 4.7997 [2.000] 4.7997 [2.000] 4.7997 [2.000] 5.1314 [2.000] +[kpt 2 8 3] 5.1314 [2.000] 5.1314 [2.000] 5.1314 [2.000] 5.8657 [2.000] 5.8657 [2.000] +[kpt 2 8 4] 5.8657 [2.000] 5.8657 [2.000] 9.0203 [2.000] 9.0204 [2.000] 9.3744 [2.000] +[kpt 2 8 5] 9.3744 [2.000] 9.3744 [2.000] 9.3745 [2.000] 10.4971 [2.000] 10.4971 [2.000] +[kpt 2 8 6] 10.4971 [2.000] 10.4971 [2.000] 18.0064 [0.000] 18.0064 [0.000] 21.5188 [0.000] +[kpt 2 8 7] 21.5188 [0.000] 21.5189 [0.000] 21.5189 [0.000] 23.6007 [0.000] 23.6007 [0.000] +[kpt 2 8 8] 23.6007 [0.000] 23.6007 [0.000] 25.2015 [0.000] 25.2018 [0.000] 25.2019 [0.000] +[kpt 2 8 9] 25.2020 [0.000] 25.9687 [0.000] 25.9727 [0.000] Total charge in supercell = 64.00000000 - volume and energy per atom = 5.62109896 -156.14292478 eV + volume and energy per atom = 5.62109896 -156.14308535 eV - Vdd took 0.000082 seconds + Vdd took 0.000041 seconds WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 8 files = 1.4 Mb -WriteData: writing took 0.0 seconds, writing speed 97.863 Mbps +WriteData: total size of each of the 16 files = 1.8 Mb +WriteData: writing took 0.0 seconds, writing speed 71.517 Mbps WriteRestart: writing took 0.0 seconds @@ -561,187 +590,193 @@ WriteRestart: writing took 0.0 seconds Charge analysis using: Voronoi Deformation Density @ION Ion Species X Y Z Charge FX FY FZ Movable -@ION 1 C 0.0000000 0.0000000 0.0000000 0.009 0.0000000 0.0000000 -0.0000000 1 1 1 -@ION 2 C 1.6800000 1.6800000 1.6800000 0.008 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 3 C 3.3600000 0.0000000 3.3600000 0.005 -0.0000000 0.0000000 0.0000000 1 1 1 -@ION 4 C 5.0400000 1.6800000 5.0400000 0.004 -0.0000000 0.0000000 -0.0000000 1 1 1 -@ION 5 C 0.0000000 3.3600000 3.3600000 0.003 0.0000000 -0.0000000 0.0000000 1 1 1 -@ION 6 C 1.6800000 5.0400000 5.0400000 0.002 0.0000000 -0.0000000 -0.0000000 1 1 1 -@ION 7 C 3.3600000 3.3600000 6.7200000 -0.000 -0.0000000 -0.0000000 -0.0000000 1 1 1 -@ION 8 C 5.0400000 5.0400000 8.4000000 -0.001 -0.0000000 -0.0000000 0.0000000 1 1 1 -@ION 9 C 3.3600000 3.3600000 0.0000000 0.001 -0.0000000 -0.0000000 -0.0000000 1 1 1 -@ION 10 C 5.0400000 5.0400000 1.6800000 -0.000 -0.0000000 -0.0000000 0.0000000 1 1 1 -@ION 11 C 6.7200000 3.3600000 3.3600000 -0.003 0.0000000 -0.0000000 0.0000000 1 1 1 -@ION 12 C 8.4000000 5.0400000 5.0400000 -0.003 0.0000000 -0.0000000 -0.0000000 1 1 1 -@ION 13 C 3.3600000 6.7200000 3.3600000 -0.005 -0.0000000 0.0000000 0.0000000 1 1 1 -@ION 14 C 5.0400000 8.4000000 5.0400000 -0.005 -0.0000000 0.0000000 -0.0000000 1 1 1 -@ION 15 C 6.7200000 6.7200000 6.7200000 -0.007 0.0000000 0.0000000 -0.0000000 1 1 1 -@ION 16 C 8.4000000 8.4000000 8.4000000 -0.007 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 1 C 0.0000000 0.0000000 0.0000000 0.164 0.0000000 0.0000000 -0.0000000 1 1 1 +@ION 2 C 1.6800000 1.6800000 1.6800000 0.163 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 3 C 3.3600000 0.0000000 3.3600000 0.160 -0.0000000 0.0000000 0.0000000 1 1 1 +@ION 4 C 5.0400000 1.6800000 5.0400000 0.159 -0.0000000 0.0000000 -0.0000000 1 1 1 +@ION 5 C 0.0000000 3.3600000 3.3600000 0.157 0.0000000 -0.0000000 0.0000000 1 1 1 +@ION 6 C 1.6800000 5.0400000 5.0400000 0.157 0.0000000 -0.0000000 -0.0000000 1 1 1 +@ION 7 C 3.3600000 3.3600000 6.7200000 0.155 -0.0000000 -0.0000000 -0.0000000 1 1 1 +@ION 8 C 5.0400000 5.0400000 8.4000000 0.154 -0.0000000 -0.0000000 0.0000000 1 1 1 +@ION 9 C 3.3600000 3.3600000 0.0000000 0.155 -0.0000000 -0.0000000 -0.0000000 1 1 1 +@ION 10 C 5.0400000 5.0400000 1.6800000 0.154 -0.0000000 -0.0000000 0.0000000 1 1 1 +@ION 11 C 6.7200000 3.3600000 3.3600000 0.152 0.0000000 -0.0000000 0.0000000 1 1 1 +@ION 12 C 8.4000000 5.0400000 5.0400000 0.152 0.0000000 -0.0000000 -0.0000000 1 1 1 +@ION 13 C 3.3600000 6.7200000 3.3600000 0.150 -0.0000000 0.0000000 0.0000000 1 1 1 +@ION 14 C 5.0400000 8.4000000 5.0400000 0.149 -0.0000000 0.0000000 -0.0000000 1 1 1 +@ION 15 C 6.7200000 6.7200000 6.7200000 0.148 0.0000000 0.0000000 -0.0000000 1 1 1 +@ION 16 C 8.4000000 8.4000000 8.4000000 0.148 0.0000000 0.0000000 0.0000000 1 1 1 mean FX = 0.00000000 Ha/a0 mean FY = 0.00000000 Ha/a0 mean FZ = 0.00000000 Ha/a0 - max FX = 0.00000000 Ha/a0 (ion 5) + max FX = 0.00000000 Ha/a0 (ion 14) max FY = 0.00000000 Ha/a0 (ion 3) - max FZ = 0.00000000 Ha/a0 (ion 16) + max FZ = 0.00000000 Ha/a0 (ion 7) max F[x,y,z] = 0.00000000 Ha/a0 - max |F| = 0.00000001 Ha/a0 (ion 1) + max |F| = 0.00000000 Ha/a0 (ion 1) sum FX = -0.00000000 Ha/a0 sum FY = -0.00000000 Ha/a0 - sum FZ = -0.00000000 Ha/a0 + sum FZ = 0.00000000 Ha/a0 Average = 0.00000000 Ha/a0 sqrt < F^2 > = 0.00000000 Ha/a0 WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 8 files = 1.4 Mb -WriteData: writing took 0.0 seconds, writing speed 98.456 Mbps +WriteData: total size of each of the 16 files = 1.8 Mb +WriteData: writing took 0.0 seconds, writing speed 72.533 Mbps WriteRestart: writing took 0.0 seconds --------TIMING INFORMATION FOR Processor owned the most atoms---------------- Total time Per SCF/step -1-TOTAL 5.09 0.57 +1-TOTAL 21.89 2.74 ----------------------------------------------------------------------------- - 1-TOTAL: Init 1.15 0.13 - 1-TOTAL: run 3.93 0.44 + 1-TOTAL: Init 1.40 0.18 + 1-TOTAL: run 20.48 2.56 --------------------------------------------------------------------------- - 1-TOTAL: run: Force 0.42 0.05 - 1-TOTAL: run: Scf steps 3.06 0.34 + 1-TOTAL: run: Force 0.33 0.04 + 1-TOTAL: run: Scf steps 19.99 2.50 -2-Force 0.42 0.05 +2-Force 0.33 0.04 ----------------------------------------------------------------------------- - 2-Force: core correction 0.13 0.01 - 2-Force: corrections 0.13 0.01 - 2-Force: ion-ion 0.03 0.00 - 2-Force: local 0.05 0.01 - 2-Force: non-local 0.08 0.01 - 2-Force: non-local-betaxpsi 0.02 0.00 + 2-Force: core correction 0.07 0.01 + 2-Force: corrections 0.07 0.01 + 2-Force: ion-ion 0.02 0.00 + 2-Force: local 0.02 0.00 + 2-Force: non-local 0.15 0.02 + 2-Force: non-local-betaxpsi 0.04 0.00 2-Force: non-local-get gamma 0.00 0.00 - 2-Force: non-local-nlforce_par_Q 0.02 0.00 + 2-Force: non-local-nlforce_par_Q 0.01 0.00 2-Force: non-local-nlforce_par_gamma 0.00 0.00 2-Force: non-local-nlforce_par_omega 0.00 0.00 2-Force: non-local-partial gamma 0.00 0.00 - 2-Force: non-local-veff grad 0.01 0.00 + 2-Force: non-local-veff grad 0.00 0.00 2-Force: symmetrization 0.00 0.00 -2-Init 1.15 0.13 +2-Init 1.40 0.18 ----------------------------------------------------------------------------- - 2-Init: GetNewRho 0.02 0.00 - 2-Init: KpointClass 0.54 0.06 - 2-Init: LcaoGetPsi 0.02 0.00 - 2-Init: LcaoGetRho 0.12 0.01 - 2-Init: ReinitIonicPotentials 0.23 0.03 - 2-Init: betaxpsi 0.02 0.00 - 2-Init: exchange/correlation 0.02 0.00 - 2-Init: hartree 0.01 0.00 + 2-Init: GetNewRho 0.03 0.00 + 2-Init: KpointClass 0.41 0.05 + 2-Init: LcaoGetPsi 0.03 0.00 + 2-Init: LcaoGetRho 0.06 0.01 + 2-Init: ReinitIonicPotentials 0.21 0.03 + 2-Init: betaxpsi 0.07 0.01 + 2-Init: exchange/correlation 0.03 0.00 + 2-Init: hartree 0.00 0.00 2-Init: normalization 0.00 0.00 - 2-Init: qfunct 0.02 0.00 - 2-Init: radial potentials 0.06 0.01 - 2-Init: subdiag 0.05 0.01 + 2-Init: qfunct 0.04 0.00 + 2-Init: radial potentials 0.07 0.01 + 2-Init: subdiag 0.41 0.05 2-Init: weights 0.00 0.00 -2-Scf steps 3.06 0.34 +2-Scf steps 19.99 2.50 ----------------------------------------------------------------------------- - 2-Scf steps: Davidson 1.12 0.12 + 2-Scf steps: Davidson 11.94 1.49 2-Scf steps: GetNewRho 0.16 0.02 - 2-Scf steps: Hartree 0.06 0.01 - 2-Scf steps: MgridSubspace 1.08 0.12 - 2-Scf steps: MixRho 0.01 0.00 + 2-Scf steps: Hartree 0.03 0.00 + 2-Scf steps: MgridSubspace 7.56 0.94 + 2-Scf steps: MixRho 0.02 0.00 2-Scf steps: exchange/correlation 0.11 0.01 -3-MgridSubspace 1.08 0.12 +3-MgridSubspace 7.56 0.94 ----------------------------------------------------------------------------- - 3-MgridSubspace: AppNls 0.12 0.01 - 3-MgridSubspace: Beta x psi 0.07 0.01 - 3-MgridSubspace: Diagonalization 0.15 0.02 - 3-MgridSubspace: Mg_eig 0.74 0.08 + 3-MgridSubspace: AppNls 0.19 0.02 + 3-MgridSubspace: Beta x psi 0.37 0.05 + 3-MgridSubspace: Diagonalization 1.04 0.13 + 3-MgridSubspace: Mg_eig 0.02 0.00 -3-ReinitIonicPotentials 0.23 0.03 +3-ReinitIonicPotentials 0.21 0.03 ----------------------------------------------------------------------------- - 3-ReinitIonicPotentials: GetNlop 0.00 0.00 - 3-ReinitIonicPotentials: GetWeight 0.03 0.00 - 3-ReinitIonicPotentials: get_QI 0.04 0.00 - 3-ReinitIonicPotentials: get_qqq 0.14 0.02 - 3-ReinitIonicPotentials: init_nuc 0.02 0.00 + 3-ReinitIonicPotentials: GetNlop 0.01 0.00 + 3-ReinitIonicPotentials: GetWeight 0.06 0.01 + 3-ReinitIonicPotentials: get_QI 0.03 0.00 + 3-ReinitIonicPotentials: get_qqq 0.10 0.01 + 3-ReinitIonicPotentials: init_nuc 0.01 0.00 -4-Diagonalization 0.20 0.02 +4-Diagonalization 1.45 0.18 ----------------------------------------------------------------------------- - 4-Diagonalization: AppNls 0.08 0.01 - 4-Diagonalization: Eigensolver 0.00 0.00 - 4-Diagonalization: Update orbitals 0.02 0.00 - 4-Diagonalization: apply operators 0.16 0.02 - 4-Diagonalization: dsygvx/zhegvx/folded 0.00 0.00 - 4-Diagonalization: lapack 0.00 0.00 - 4-Diagonalization: matrix setup/reduce 0.02 0.00 - -5-Functional 0.12 0.01 + 4-Diagonalization: Eigensolver 0.07 0.01 + 4-Diagonalization: Hpsi 1.10 0.14 + 4-Diagonalization: Update orbitals 0.04 0.00 + 4-Diagonalization: dsygvx/zhegvx/folded 0.03 0.00 + 4-Diagonalization: lapack 0.07 0.01 + 4-Diagonalization: matrix setup/reduce 0.25 0.03 + +5-Functional 0.13 0.02 ----------------------------------------------------------------------------- - 5-Functional: apply gradient 0.02 0.00 - 5-Functional: apply laplacian 0.01 0.00 - 5-Functional: libxc 0.07 0.01 - 5-Functional: vxc 0.12 0.01 - 5-Functional: vxc grad 0.10 0.01 - 5-Functional: vxc local 0.02 0.00 + 5-Functional: apply gradient 0.08 0.01 + 5-Functional: apply laplacian 0.00 0.00 + 5-Functional: libxc 0.02 0.00 + 5-Functional: vxc 0.13 0.02 + 5-Functional: vxc grad 0.11 0.01 + 5-Functional: vxc local 0.01 0.00 5-Functional: vxc nonlocal 0.00 0.00 -6-Davidson 1.12 0.12 +6-Davidson 11.94 1.49 ----------------------------------------------------------------------------- - 6-Davidson: Betaxpsi 0.11 0.01 - 6-Davidson: apply hamiltonian 0.38 0.04 - 6-Davidson: diagonalization 0.04 0.00 - 6-Davidson: generate residuals 0.06 0.01 - 6-Davidson: matrix setup/reduce 0.11 0.01 - 6-Davidson: normalization 0.01 0.00 - 6-Davidson: precondition 0.32 0.04 - 6-Davidson: rotate orbitals 0.03 0.00 - -AppNls 0.39 0.04 + 6-Davidson: Betaxpsi 0.57 0.07 + 6-Davidson: apply hamiltonian 4.03 0.50 + 6-Davidson: diagonalization 0.29 0.04 + 6-Davidson: generate residuals 0.16 0.02 + 6-Davidson: matrix setup/reduce 0.71 0.09 + 6-Davidson: normalization 0.47 0.06 + 6-Davidson: precondition 5.56 0.70 + 6-Davidson: refresh h_psi and s_psi 0.03 0.00 + 6-Davidson: reset hr,sr,vr 0.00 0.00 + 6-Davidson: rotate orbitals 0.07 0.01 + +AppNls 0.56 0.07 ----------------------------------------------------------------------------- AppNls: data_rearrange 0.00 0.00 --------------------------------------------------------------------------- AppNls: data_rearrange: alloc and zeros 0.00 0.00 AppNls: data_rearrange: dnm 0.00 0.00 AppNls: data_rearrange: sint 0.00 0.00 - AppNls: ns 0.15 0.02 + AppNls: ns 0.23 0.03 AppNls: ns_work 0.00 0.00 - AppNls: nv 0.15 0.02 - AppNls: nv_work 0.00 0.00 + AppNls: nv 0.27 0.03 + AppNls: nv_work 0.01 0.00 -App_gradient 0.02 0.00 +App_gradient 0.08 0.01 + +Compute Hpsi 1.10 0.14 +----------------------------------------------------------------------------- + Compute Hpsi: AppNls 0.12 0.02 + Compute Hpsi: Threaded Apply H 0.97 0.12 GlobalSums 0.05 0.01 -Init 0.61 0.07 +Init 0.99 0.12 -Init Voronoi 0.12 0.01 +Init Voronoi 0.05 0.01 -Mix rho 0.01 0.00 +Mix rho 0.03 0.00 ----------------------------------------------------------------------------- - Mix rho: Broyden 0.01 0.00 - Mix rho: Linear 0.00 0.00 + Mix rho: Broyden 0.00 0.00 + Mix rho: Linear 0.01 0.00 Orbital 0.00 0.00 ----------------------------------------------------------------------------- Orbital: phase and set 0.00 0.00 Orbital: proj cal 0.00 0.00 -VhPfft 0.06 0.01 +VhPfft 0.03 0.00 Weight 0.00 0.00 -radial beta 0.05 0.01 +radial beta 0.04 0.00 ------------------------- TIMING INFORMATION FOR THREADS ------------------- Min Max Avg -GlobalSums 0.02 0.02 0.02 +GlobalSums 2.71 2.71 1.35 ----------------------------------------------------------------------------- -Mg_eig 0.74 0.74 0.74 +Mg_eig 5.90 5.90 2.95 ----------------------------------------------------------------------------- - Mg_eig: apply hamiltonian 0.51 0.51 0.51 - Mg_eig: mgrid_solv 0.16 0.16 0.16 + Mg_eig: apply hamiltonian 2.44 2.44 1.22 + Mg_eig: mgrid_solv 1.79 1.79 0.89 diff --git a/tests/RMG/Diamond2/input b/tests/RMG/Diamond2/input index 33c60d8f4..5715f9e94 100644 --- a/tests/RMG/Diamond2/input +++ b/tests/RMG/Diamond2/input @@ -9,7 +9,7 @@ localize_projectors = "false" compressed_infile = "false" compressed_outfile = "false" -test_energy = "-11.38920211" +test_energy = "-11.38921213" test_steps = "9" test_steps_tolerance = "2" diff --git a/tests/RMG/Diamond2/input.ref.log b/tests/RMG/Diamond2/input.ref.log index b9cbc24b8..b02997151 100644 --- a/tests/RMG/Diamond2/input.ref.log +++ b/tests/RMG/Diamond2/input.ref.log @@ -1,4 +1,4 @@ -RMG initialization ... 1 image(s) total, 1 per node. 24 MPI processes/image. Thread level 2. +RMG initialization ... 1 image(s) total, 1 per node. 16 MPI processes/image. Thread level 2. * * * * * * * * * * @@ -8,9 +8,9 @@ RMG initialization ... 1 image(s) total, 1 per node. 24 MPI processes/image. Thr -- A Real Space Multigrid Electronic structure code -- -- More information at www.rmgdft.org -- -Code Revision: v4.0.0_beta_1416_g833060f1 -Build Date: Nov 21 2022 17:21:43 -Start time: Wed Nov 23 07:46:01 2022 +Code Revision: 5.0.0_beta1_135_ga9bc109b +Build Date: Mar 29 2023 18:32:46 +Start time: Wed Mar 29 18:34:08 2023 NOTICE: RMG internal pseudopotentials have switched to ONCVP from Ultrasoft. You can revert to Ultrasoft by @@ -31,15 +31,15 @@ Run Setup System charge: Neutral Processor Topology - Total PEs: 3 - X direction: 3 + Total PEs: 2 + X direction: 2 Y direction: 1 Z direction: 1 - MG Threads/PE: 1 - OMP Threads/PE: 1 + MG Threads/PE: 2 + OMP Threads/PE: 2 Grid Points (Linear Anisotropy: 1.000) - X: Total: 16 Per PE: 6 Spacing:0.297 a0 + X: Total: 16 Per PE: 8 Spacing:0.297 a0 Y: Total: 16 Per PE: 16 Spacing:0.297 a0 Z: Total: 16 Per PE: 16 Spacing:0.297 a0 @@ -146,8 +146,8 @@ Pseudopotential generation information: Memory usage (Mbytes): Min Max Total - wave functions 0.66 0.79 16.80 - beta-functions 0.33 0.40 8.44 + wave functions 1.05 1.05 16.79 + beta-functions 4.21 4.21 8.42 @@ -168,64 +168,64 @@ Diagonalization using lapack for step=0 count=1 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 -1 0] -8.4356 [2.000] 12.3513 [2.000] 12.3513 [2.000] 12.3513 [2.000] 18.7486 [0.000] -[kpt 0 -1 1] 18.7486 [0.000] 18.7486 [0.000] 26.9964 [0.000] +[kpt 0 -1 0] -8.4356 [2.000] 12.3518 [2.000] 12.3518 [2.000] 12.3518 [2.000] 18.7490 [0.000] +[kpt 0 -1 1] 18.7490 [0.000] 18.7490 [0.000] 26.9964 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 -1 0] -6.7045 [2.000] 6.1038 [2.000] 10.5750 [2.000] 10.5750 [2.000] 21.2365 [0.000] -[kpt 1 -1 1] 21.2365 [0.000] 21.9868 [0.000] 28.7690 [0.000] +[kpt 1 -1 0] -6.7045 [2.000] 6.1038 [2.000] 10.5756 [2.000] 10.5756 [2.000] 21.2399 [0.000] +[kpt 1 -1 1] 21.2399 [0.000] 21.9881 [0.000] 28.7697 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 -1 0] -3.0919 [2.000] -0.0757 [2.000] 9.4975 [2.000] 9.4975 [2.000] 22.7753 [0.000] -[kpt 2 -1 1] 22.7753 [0.000] 23.1307 [0.000] 31.4421 [0.000] +[kpt 2 -1 0] -3.0919 [2.000] -0.0758 [2.000] 9.4980 [2.000] 9.4980 [2.000] 22.7784 [0.000] +[kpt 2 -1 1] 22.7784 [0.000] 23.1311 [0.000] 31.4482 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 -1 0] -6.1293 [2.000] 7.8440 [2.000] 8.2745 [2.000] 8.2745 [2.000] 18.4384 [0.000] -[kpt 3 -1 1] 24.8005 [0.000] 24.8005 [0.000] 27.0596 [0.000] +[kpt 3 -1 0] -6.1293 [2.000] 7.8442 [2.000] 8.2749 [2.000] 8.2749 [2.000] 18.4393 [0.000] +[kpt 3 -1 1] 24.8037 [0.000] 24.8037 [0.000] 27.0594 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 -1 0] -2.6496 [2.000] 1.9741 [2.000] 5.8074 [2.000] 7.5276 [2.000] 21.4522 [0.000] -[kpt 4 -1 1] 26.2136 [0.000] 26.3160 [0.000] 28.8684 [0.000] +[kpt 4 -1 0] -2.6497 [2.000] 1.9740 [2.000] 5.8075 [2.000] 7.5278 [2.000] 21.4538 [0.000] +[kpt 4 -1 1] 26.2153 [0.000] 26.3200 [0.000] 28.8736 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.250000 -0.250000 -[kpt 5 -1 0] -4.0762 [2.000] 3.8212 [2.000] 5.1674 [2.000] 9.3172 [2.000] 22.7969 [0.000] -[kpt 5 -1 1] 23.3690 [0.000] 26.4516 [0.000] 28.9440 [0.000] +[kpt 5 -1 0] -4.0762 [2.000] 3.8212 [2.000] 5.1675 [2.000] 9.3176 [2.000] 22.7992 [0.000] +[kpt 5 -1 1] 23.3729 [0.000] 26.4540 [0.000] 28.9469 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.000000 0.500000 0.500000 -[kpt 6 -1 0] -0.0649 [2.000] -0.0641 [2.000] 6.1919 [2.000] 6.1919 [2.000] 21.1593 [0.000] -[kpt 6 -1 1] 21.1642 [0.000] 29.2078 [0.000] 29.2078 [0.000] +[kpt 6 -1 0] -0.0650 [2.000] -0.0643 [2.000] 6.1920 [2.000] 6.1920 [2.000] 21.1614 [0.000] +[kpt 6 -1 1] 21.1663 [0.000] 29.2144 [0.000] 29.2144 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.500000 -0.250000 -[kpt 7 -1 0] 0.5665 [2.000] 0.5673 [2.000] 4.4405 [2.000] 4.4411 [2.000] 26.2182 [0.000] -[kpt 7 -1 1] 26.2270 [0.000] 27.0248 [0.000] 27.0297 [0.000] +[kpt 7 -1 0] 0.5664 [2.000] 0.5672 [2.000] 4.4405 [2.000] 4.4411 [2.000] 26.2207 [0.000] +[kpt 7 -1 1] 26.2296 [0.000] 27.0299 [0.000] 27.0351 [0.000] Charge density mixing: Linear with a constant of 0.50 @@ -233,358 +233,364 @@ Charge density mixing: Linear with a constant of 0.50 Diagonalization using lapack for step=0 count=2 -FERMI ENERGY = 12.46080465 eV -@@ EIGENVALUE SUM = 1.107353 Ha +FERMI ENERGY = 12.45771860 eV +@@ EIGENVALUE SUM = 1.102221 Ha @@ ION_ION = -12.825710 Ha -@@ ELECTROSTATIC = -0.719619 Ha -@@ VXC = -4.533836 Ha -@@ EXC = -3.473227 Ha -@@ TOTAL ENERGY = -11.377366 Ha +@@ ELECTROSTATIC = -0.719618 Ha +@@ VXC = -4.533846 Ha +@@ EXC = -3.473236 Ha +@@ TOTAL ENERGY = -11.382496 Ha @@ estimated error = **************** Charge density mixing: Linear with a constant of 0.50 + + write_data: Opening output file 'Waves/wave.out.restart' failed + Trying to create subdirectory in case it does not exist + + Creating directory Waves successfully + WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 3 files = 0.5 Mb -WriteData: writing took 0.0 seconds, writing speed 3589.022 Mbps +WriteData: total size of each of the 2 files = 0.6 Mb +WriteData: writing took 0.0 seconds, writing speed 1120.574 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 0 0] -8.7346 [2.000] 12.4554 [2.000] 12.4561 [2.000] 12.4608 [2.000] 18.3324 [0.000] -[kpt 0 0 1] 18.3325 [0.000] 18.3846 [0.000] 26.1832 [0.000] +[kpt 0 0 0] -8.7112 [2.000] 12.4532 [2.000] 12.4534 [2.000] 12.4577 [2.000] 18.3258 [0.000] +[kpt 0 0 1] 18.3261 [0.000] 18.3760 [0.000] 26.1674 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 0 0] -6.9546 [2.000] 6.1870 [2.000] 10.7995 [2.000] 10.8005 [2.000] 20.6225 [0.000] -[kpt 1 0 1] 20.6855 [0.000] 21.1372 [0.000] 27.8792 [0.000] +[kpt 1 0 0] -6.9411 [2.000] 6.1667 [2.000] 10.7918 [2.000] 10.7928 [2.000] 20.5988 [0.000] +[kpt 1 0 1] 20.6584 [0.000] 21.1251 [0.000] 27.8208 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 0 0] -2.9990 [2.000] -0.4341 [2.000] 9.7403 [2.000] 9.7405 [2.000] 21.7419 [0.000] -[kpt 2 0 1] 21.8275 [0.000] 22.1434 [0.000] 30.3955 [0.000] +[kpt 2 0 0] -2.9962 [2.000] -0.4568 [2.000] 9.7345 [2.000] 9.7348 [2.000] 21.6859 [0.000] +[kpt 2 0 1] 21.7728 [0.000] 22.1479 [0.000] 30.0658 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 0 0] -6.3814 [2.000] 8.0660 [2.000] 8.4956 [2.000] 8.4972 [2.000] 17.5397 [0.000] -[kpt 3 0 1] 24.3054 [0.000] 24.3511 [0.000] 25.5027 [0.000] +[kpt 3 0 0] -6.3669 [2.000] 8.0576 [2.000] 8.4871 [2.000] 8.4888 [2.000] 17.5362 [0.000] +[kpt 3 0 1] 24.2812 [0.000] 24.3265 [0.000] 25.3843 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 0 0] -2.6337 [2.000] 2.0466 [2.000] 5.9944 [2.000] 7.8052 [2.000] 19.9863 [0.000] -[kpt 4 0 1] 25.3371 [0.000] 25.8627 [0.000] 27.6901 [0.000] +[kpt 4 0 0] -2.6530 [2.000] 2.0039 [2.000] 5.9621 [2.000] 7.7713 [2.000] 19.9306 [0.000] +[kpt 4 0 1] 25.2502 [0.000] 25.8020 [0.000] 27.5251 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.250000 -0.250000 -[kpt 5 0 0] -4.1890 [2.000] 4.0056 [2.000] 5.2122 [2.000] 9.5659 [2.000] 21.6698 [0.000] -[kpt 5 0 1] 22.8337 [0.000] 25.5904 [0.000] 27.8142 [0.000] +[kpt 5 0 0] -4.1893 [2.000] 3.9857 [2.000] 5.1831 [2.000] 9.5493 [2.000] 21.6152 [0.000] +[kpt 5 0 1] 22.7987 [0.000] 25.5545 [0.000] 27.7136 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.000000 0.500000 0.500000 -[kpt 6 0 0] -0.0454 [2.000] -0.0003 [2.000] 6.3663 [2.000] 6.3711 [2.000] 18.8644 [0.000] -[kpt 6 0 1] 19.2292 [0.000] 29.2500 [0.000] 29.2778 [0.000] +[kpt 6 0 0] -0.0516 [2.000] 0.0042 [2.000] 6.3580 [2.000] 6.3631 [2.000] 18.7347 [0.000] +[kpt 6 0 1] 19.2478 [0.000] 29.2430 [0.000] 29.2706 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.500000 -0.250000 -[kpt 7 0 0] 0.6873 [2.000] 0.7272 [2.000] 4.4823 [2.000] 4.4991 [2.000] 25.2469 [0.000] -[kpt 7 0 1] 25.2977 [0.000] 25.6683 [0.000] 25.7242 [0.000] +[kpt 7 0 0] 0.6839 [2.000] 0.7234 [2.000] 4.4667 [2.000] 4.4901 [2.000] 25.1828 [0.000] +[kpt 7 0 1] 25.2098 [0.000] 25.3462 [0.000] 25.6128 [0.000] Total charge in supercell = 8.00000000 - quench: [md: 0/100 scf: 0/100 step time: 0.02 scf time: 0.07 secs RMS[dV]: 1.52e-02 ] + quench: [md: 0/100 scf: 0/100 step time: 0.15 scf time: 0.18 secs RMS[dV]: 1.52e-02 ] -average potential = -1.91e-16 +average potential = 5.76e-16 Diagonalization using lapack for step=1 count=3 -FERMI ENERGY = 12.93938258 eV -@@ EIGENVALUE SUM = 1.200766 Ha +FERMI ENERGY = 12.95495869 eV +@@ EIGENVALUE SUM = 1.202556 Ha @@ ION_ION = -12.825710 Ha -@@ ELECTROSTATIC = -0.835711 Ha -@@ VXC = -4.587708 Ha -@@ EXC = -3.516006 Ha -@@ TOTAL ENERGY = -11.388953 Ha -@@ estimated error = 1.94e-02 Ha +@@ ELECTROSTATIC = -0.839376 Ha +@@ VXC = -4.589429 Ha +@@ EXC = -3.517378 Ha +@@ TOTAL ENERGY = -11.390479 Ha +@@ estimated error = 2.05e-02 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 1/100 step time: 0.02 scf time: 0.09 secs RMS[dV]: 3.66e-02 ] + quench: [md: 0/100 scf: 1/100 step time: 0.14 scf time: 0.32 secs RMS[dV]: 3.77e-02 ] -average potential = 1.39e-17 +average potential = -1.17e-15 Diagonalization using lapack for step=2 count=4 -FERMI ENERGY = 13.24938654 eV -@@ EIGENVALUE SUM = 1.267219 Ha +FERMI ENERGY = 13.26375201 eV +@@ EIGENVALUE SUM = 1.270053 Ha @@ ION_ION = -12.825710 Ha -@@ ELECTROSTATIC = -0.910145 Ha -@@ VXC = -4.622939 Ha -@@ EXC = -3.544092 Ha -@@ TOTAL ENERGY = -11.389789 Ha -@@ estimated error = 6.99e-03 Ha +@@ ELECTROSTATIC = -0.913504 Ha +@@ VXC = -4.624530 Ha +@@ EXC = -3.545365 Ha +@@ TOTAL ENERGY = -11.389996 Ha +@@ estimated error = 6.91e-03 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 2/100 step time: 0.03 scf time: 0.12 secs RMS[dV]: 2.26e-02 ] + quench: [md: 0/100 scf: 2/100 step time: 0.15 scf time: 0.47 secs RMS[dV]: 2.25e-02 ] -average potential = 5.27e-16 +average potential = 2.43e-16 Diagonalization using lapack for step=3 count=5 -FERMI ENERGY = 13.40185099 eV -@@ EIGENVALUE SUM = 1.300947 Ha +FERMI ENERGY = 13.41011824 eV +@@ EIGENVALUE SUM = 1.302751 Ha @@ ION_ION = -12.825710 Ha -@@ ELECTROSTATIC = -0.947404 Ha -@@ VXC = -4.640859 Ha -@@ EXC = -3.558422 Ha -@@ TOTAL ENERGY = -11.389730 Ha -@@ estimated error = 1.67e-03 Ha +@@ ELECTROSTATIC = -0.949340 Ha +@@ VXC = -4.641784 Ha +@@ EXC = -3.559164 Ha +@@ TOTAL ENERGY = -11.389679 Ha +@@ estimated error = 1.55e-03 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 3/100 step time: 0.03 scf time: 0.15 secs RMS[dV]: 1.15e-02 ] + quench: [md: 0/100 scf: 3/100 step time: 0.14 scf time: 0.62 secs RMS[dV]: 1.11e-02 ] -average potential = -5.62e-16 +average potential = 9.78e-16 Davidson converged in 2 steps -FERMI ENERGY = 13.46882075 eV -@@ EIGENVALUE SUM = 1.316082 Ha +FERMI ENERGY = 13.47211754 eV +@@ EIGENVALUE SUM = 1.316846 Ha @@ ION_ION = -12.825710 Ha -@@ ELECTROSTATIC = -0.963576 Ha -@@ VXC = -4.648774 Ha -@@ EXC = -3.564770 Ha -@@ TOTAL ENERGY = -11.389199 Ha -@@ estimated error = 3.20e-04 Ha +@@ ELECTROSTATIC = -0.964428 Ha +@@ VXC = -4.649186 Ha +@@ EXC = -3.565103 Ha +@@ TOTAL ENERGY = -11.389208 Ha +@@ estimated error = 2.84e-04 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 4/100 step time: 0.01 scf time: 0.16 secs RMS[dV]: 5.27e-03 ] + quench: [md: 0/100 scf: 4/100 step time: 0.10 scf time: 0.71 secs RMS[dV]: 4.96e-03 ] -average potential = 1.11e-16 +average potential = 1.09e-15 Davidson converged in 1 steps -FERMI ENERGY = 13.49040759 eV -@@ EIGENVALUE SUM = 1.321153 Ha +FERMI ENERGY = 13.49174676 eV +@@ EIGENVALUE SUM = 1.321470 Ha @@ ION_ION = -12.825710 Ha -@@ ELECTROSTATIC = -0.969199 Ha -@@ VXC = -4.651629 Ha -@@ EXC = -3.567073 Ha -@@ TOTAL ENERGY = -11.389199 Ha -@@ estimated error = 4.79e-05 Ha +@@ ELECTROSTATIC = -0.969558 Ha +@@ VXC = -4.651802 Ha +@@ EXC = -3.567213 Ha +@@ TOTAL ENERGY = -11.389209 Ha +@@ estimated error = 4.18e-05 Ha Charge density mixing: Broyden KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 5 0] -8.0721 [2.000] 13.4904 [2.000] 13.4904 [2.000] 13.4904 [2.000] 19.1106 [0.000] -[kpt 0 5 1] 19.1106 [0.000] 19.1106 [0.000] 27.0434 [0.000] +[kpt 0 5 0] -8.0712 [2.000] 13.4917 [2.000] 13.4917 [2.000] 13.4917 [2.000] 19.1115 [0.000] +[kpt 0 5 1] 19.1115 [0.000] 19.1115 [0.000] 27.0448 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 5 0] -6.3479 [2.000] 6.8717 [2.000] 11.7303 [2.000] 11.7303 [2.000] 21.3244 [0.000] -[kpt 1 5 1] 21.3245 [0.000] 21.7406 [0.000] 28.2607 [0.000] +[kpt 1 5 0] -6.3469 [2.000] 6.8728 [2.000] 11.7316 [2.000] 11.7316 [2.000] 21.3254 [0.000] +[kpt 1 5 1] 21.3254 [0.000] 21.7418 [0.000] 28.2626 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 5 0] -2.2455 [2.000] 0.0360 [2.000] 10.6678 [2.000] 10.6678 [2.000] 22.0000 [0.000] -[kpt 2 5 1] 22.0004 [0.000] 22.5002 [0.000] 29.2539 [0.000] +[kpt 2 5 0] -2.2444 [2.000] 0.0369 [2.000] 10.6691 [2.000] 10.6691 [2.000] 22.0007 [0.000] +[kpt 2 5 1] 22.0011 [0.000] 22.5008 [0.000] 29.2547 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 5 0] -5.7757 [2.000] 8.9805 [2.000] 9.3353 [2.000] 9.3353 [2.000] 17.9805 [0.000] -[kpt 3 5 1] 23.8383 [0.000] 25.1442 [0.000] 25.1442 [0.000] +[kpt 3 5 0] -5.7748 [2.000] 8.9818 [2.000] 9.3364 [2.000] 9.3364 [2.000] 17.9815 [0.000] +[kpt 3 5 1] 23.8389 [0.000] 25.1454 [0.000] 25.1454 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 5 0] -2.0125 [2.000] 2.6602 [2.000] 6.7158 [2.000] 8.5749 [2.000] 19.6306 [0.000] -[kpt 4 5 1] 25.0114 [0.000] 26.3728 [0.000] 26.9325 [0.000] +[kpt 4 5 0] -2.0115 [2.000] 2.6612 [2.000] 6.7169 [2.000] 8.5761 [2.000] 19.6309 [0.000] +[kpt 4 5 1] 25.0117 [0.000] 26.3738 [0.000] 26.9334 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.250000 -0.250000 -[kpt 5 5 0] -3.5786 [2.000] 4.7656 [2.000] 5.8332 [2.000] 10.4543 [2.000] 21.4910 [0.000] -[kpt 5 5 1] 23.5540 [0.000] 25.9523 [0.000] 27.5342 [0.000] +[kpt 5 5 0] -3.5776 [2.000] 4.7667 [2.000] 5.8342 [2.000] 10.4555 [2.000] 21.4920 [0.000] +[kpt 5 5 1] 23.5551 [0.000] 25.9532 [0.000] 27.5354 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.000000 0.500000 0.500000 -[kpt 6 5 0] 0.6897 [2.000] 0.6906 [2.000] 7.1423 [2.000] 7.1423 [2.000] 18.3121 [0.000] -[kpt 6 5 1] 18.3674 [0.000] 30.3826 [0.000] 30.3826 [0.000] +[kpt 6 5 0] 0.6907 [2.000] 0.6916 [2.000] 7.1433 [2.000] 7.1433 [2.000] 18.3122 [0.000] +[kpt 6 5 1] 18.3318 [0.000] 30.3840 [0.000] 30.3840 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.500000 -0.250000 -[kpt 7 5 0] 1.4968 [2.000] 1.4977 [2.000] 5.0999 [2.000] 5.1008 [2.000] 24.1738 [0.000] -[kpt 7 5 1] 24.1751 [0.000] 25.9239 [0.000] 25.9295 [0.000] +[kpt 7 5 0] 1.4979 [2.000] 1.4988 [2.000] 5.1008 [2.000] 5.1018 [2.000] 24.1727 [0.000] +[kpt 7 5 1] 24.1742 [0.000] 25.9251 [0.000] 25.9306 [0.000] Total charge in supercell = 8.00000000 - quench: [md: 0/100 scf: 5/100 step time: 0.01 scf time: 0.18 secs RMS[dV]: 2.20e-03 ] + quench: [md: 0/100 scf: 5/100 step time: 0.07 scf time: 0.79 secs RMS[dV]: 2.04e-03 ] -average potential = 4.30e-16 +average potential = 2.57e-16 Davidson converged in 1 steps -FERMI ENERGY = 13.50727613 eV -@@ EIGENVALUE SUM = 1.325172 Ha +FERMI ENERGY = 13.50696048 eV +@@ EIGENVALUE SUM = 1.325111 Ha @@ ION_ION = -12.825710 Ha -@@ ELECTROSTATIC = -0.973662 Ha -@@ VXC = -4.653949 Ha -@@ EXC = -3.568951 Ha -@@ TOTAL ENERGY = -11.389202 Ha -@@ estimated error = 1.03e-05 Ha +@@ ELECTROSTATIC = -0.973604 Ha +@@ VXC = -4.653920 Ha +@@ EXC = -3.568929 Ha +@@ TOTAL ENERGY = -11.389212 Ha +@@ estimated error = 9.07e-06 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 6/100 step time: 0.01 scf time: 0.19 secs RMS[dV]: 1.23e-03 ] + quench: [md: 0/100 scf: 6/100 step time: 0.09 scf time: 0.88 secs RMS[dV]: 1.15e-03 ] -average potential = 6.14e-16 +average potential = 7.49e-16 Davidson converged in 3 steps -FERMI ENERGY = 13.50326697 eV -@@ EIGENVALUE SUM = 1.324307 Ha +FERMI ENERGY = 13.50387653 eV +@@ EIGENVALUE SUM = 1.324449 Ha @@ ION_ION = -12.825710 Ha -@@ ELECTROSTATIC = -0.972709 Ha -@@ VXC = -4.653535 Ha -@@ EXC = -3.568626 Ha -@@ TOTAL ENERGY = -11.389202 Ha -@@ estimated error = 1.84e-07 Ha +@@ ELECTROSTATIC = -0.972875 Ha +@@ VXC = -4.653607 Ha +@@ EXC = -3.568684 Ha +@@ TOTAL ENERGY = -11.389212 Ha +@@ estimated error = 1.60e-07 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 7/100 step time: 0.02 scf time: 0.21 secs RMS[dV]: 1.63e-04 ] + quench: [md: 0/100 scf: 7/100 step time: 0.09 scf time: 0.97 secs RMS[dV]: 1.42e-04 ] -average potential = 4.93e-16 +average potential = 1.90e-15 Davidson converged in 2 steps -FERMI ENERGY = 13.50502385 eV -@@ EIGENVALUE SUM = 1.324705 Ha +FERMI ENERGY = 13.50484875 eV +@@ EIGENVALUE SUM = 1.324674 Ha @@ ION_ION = -12.825710 Ha -@@ ELECTROSTATIC = -0.973148 Ha -@@ VXC = -4.653744 Ha -@@ EXC = -3.568793 Ha -@@ TOTAL ENERGY = -11.389202 Ha -@@ estimated error = 7.66e-08 Ha +@@ ELECTROSTATIC = -0.973124 Ha +@@ VXC = -4.653730 Ha +@@ EXC = -3.568783 Ha +@@ TOTAL ENERGY = -11.389212 Ha +@@ estimated error = 2.89e-08 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 8/100 step time: 0.02 scf time: 0.23 secs RMS[dV]: 6.35e-05 ] + quench: [md: 0/100 scf: 8/100 step time: 0.10 scf time: 1.06 secs RMS[dV]: 5.09e-05 ] - Convergence criterion reached: Energy variation (2.09e-10) is lower than threshold (1.00e-09) + Convergence criterion reached: Energy variation (1.90e-10) is lower than threshold (1.00e-09) potential convergence has been achieved. stopping ... -[ 0 9 9 1 ] Quench.cpp: final total energy = -11.38920211 Ha +[ 0 9 9 2 ] Quench.cpp: final total energy = -11.38921213 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 9 0] -8.0611 [2.000] 13.5050 [2.000] 13.5050 [2.000] 13.5050 [2.000] 19.1210 [0.000] -[kpt 0 9 1] 19.1210 [0.000] 19.1210 [0.000] 27.0595 [0.000] +[kpt 0 9 0] -8.0611 [2.000] 13.5048 [2.000] 13.5048 [2.000] 13.5048 [2.000] 19.1208 [0.000] +[kpt 0 9 1] 19.1208 [0.000] 19.1208 [0.000] 27.0594 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 9 0] -6.3368 [2.000] 6.8839 [2.000] 11.7439 [2.000] 11.7439 [2.000] 21.3354 [0.000] -[kpt 1 9 1] 21.3354 [0.000] 21.7539 [0.000] 28.2769 [0.000] +[kpt 1 9 0] -6.3368 [2.000] 6.8838 [2.000] 11.7437 [2.000] 11.7437 [2.000] 21.3353 [0.000] +[kpt 1 9 1] 21.3353 [0.000] 21.7538 [0.000] 28.2768 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 9 0] -2.2339 [2.000] 0.0472 [2.000] 10.6811 [2.000] 10.6811 [2.000] 22.0097 [0.000] -[kpt 2 9 1] 22.0098 [0.000] 22.5133 [0.000] 29.2690 [0.000] +[kpt 2 9 0] -2.2340 [2.000] 0.0471 [2.000] 10.6810 [2.000] 10.6810 [2.000] 22.0096 [0.000] +[kpt 2 9 1] 22.0096 [0.000] 22.5131 [0.000] 29.2688 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 9 0] -5.7646 [2.000] 8.9940 [2.000] 9.3476 [2.000] 9.3476 [2.000] 17.9922 [0.000] -[kpt 3 9 1] 23.8496 [0.000] 25.1574 [0.000] 25.1574 [0.000] +[kpt 3 9 0] -5.7647 [2.000] 8.9939 [2.000] 9.3474 [2.000] 9.3474 [2.000] 17.9920 [0.000] +[kpt 3 9 1] 23.8495 [0.000] 25.1572 [0.000] 25.1572 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 9 0] -2.0010 [2.000] 2.6719 [2.000] 6.7279 [2.000] 8.5871 [2.000] 19.6414 [0.000] -[kpt 4 9 1] 25.0223 [0.000] 26.3846 [0.000] 26.9455 [0.000] +[kpt 4 9 0] -2.0011 [2.000] 2.6718 [2.000] 6.7278 [2.000] 8.5870 [2.000] 19.6412 [0.000] +[kpt 4 9 1] 25.0222 [0.000] 26.3844 [0.000] 26.9453 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.250000 -0.250000 -[kpt 5 9 0] -3.5672 [2.000] 4.7778 [2.000] 5.8449 [2.000] 10.4674 [2.000] 21.5028 [0.000] -[kpt 5 9 1] 23.5655 [0.000] 25.9570 [0.000] 27.5488 [0.000] +[kpt 5 9 0] -3.5673 [2.000] 4.7777 [2.000] 5.8448 [2.000] 10.4672 [2.000] 21.5027 [0.000] +[kpt 5 9 1] 23.5653 [0.000] 25.9567 [0.000] 27.5486 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.000000 0.500000 0.500000 -[kpt 6 9 0] 0.7015 [2.000] 0.7024 [2.000] 7.1540 [2.000] 7.1540 [2.000] 18.3217 [0.000] -[kpt 6 9 1] 18.3227 [0.000] 30.3974 [0.000] 30.3974 [0.000] +[kpt 6 9 0] 0.7014 [2.000] 0.7023 [2.000] 7.1539 [2.000] 7.1539 [2.000] 18.3216 [0.000] +[kpt 6 9 1] 18.3225 [0.000] 30.3972 [0.000] 30.3972 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.500000 -0.250000 -[kpt 7 9 0] 1.5088 [2.000] 1.5097 [2.000] 5.1112 [2.000] 5.1121 [2.000] 24.1804 [0.000] -[kpt 7 9 1] 24.1830 [0.000] 25.9361 [0.000] 25.9419 [0.000] +[kpt 7 9 0] 1.5087 [2.000] 1.5096 [2.000] 5.1111 [2.000] 5.1121 [2.000] 24.1805 [0.000] +[kpt 7 9 1] 24.1830 [0.000] 25.9361 [0.000] 25.9418 [0.000] Total charge in supercell = 8.00000000 - volume and energy per atom = 5.62109896 -154.95797882 eV + volume and energy per atom = 5.62109896 -154.95811524 eV - Vdd took 0.000028 seconds + Vdd took 0.000043 seconds WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 3 files = 0.5 Mb -WriteData: writing took 0.0 seconds, writing speed 3615.412 Mbps +WriteData: total size of each of the 2 files = 0.6 Mb +WriteData: writing took 0.0 seconds, writing speed 681.430 Mbps WriteRestart: writing took 0.0 seconds @@ -593,8 +599,8 @@ WriteRestart: writing took 0.0 seconds Charge analysis using: Voronoi Deformation Density @ION Ion Species X Y Z Charge FX FY FZ Movable -@ION 1 C 1.6800000 1.6800000 1.6800000 -0.029 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 2 C 0.0000000 0.0000000 0.0000000 0.029 -0.0000000 0.0000000 -0.0000000 1 1 1 +@ION 1 C 1.6800000 1.6800000 1.6800000 -0.028 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 2 C 0.0000000 0.0000000 0.0000000 0.028 -0.0000000 0.0000000 -0.0000000 1 1 1 mean FX = 0.00000000 Ha/a0 mean FY = 0.00000000 Ha/a0 @@ -607,29 +613,29 @@ WriteRestart: writing took 0.0 seconds max |F| = 0.00000000 Ha/a0 (ion 1) WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 3 files = 0.5 Mb -WriteData: writing took 0.0 seconds, writing speed 2156.561 Mbps +WriteData: total size of each of the 2 files = 0.6 Mb +WriteData: writing took 0.0 seconds, writing speed 968.295 Mbps WriteRestart: writing took 0.0 seconds --------TIMING INFORMATION FOR Processor owned the most atoms---------------- Total time Per SCF/step -1-TOTAL 1.14 0.13 +1-TOTAL 1.91 0.21 ----------------------------------------------------------------------------- - 1-TOTAL: Init 0.78 0.09 - 1-TOTAL: run 0.36 0.04 + 1-TOTAL: Init 0.76 0.08 + 1-TOTAL: run 1.15 0.13 --------------------------------------------------------------------------- - 1-TOTAL: run: Force 0.06 0.01 - 1-TOTAL: run: Scf steps 0.18 0.02 + 1-TOTAL: run: Force 0.05 0.01 + 1-TOTAL: run: Scf steps 1.03 0.11 -2-Force 0.06 0.01 +2-Force 0.05 0.01 ----------------------------------------------------------------------------- - 2-Force: core correction 0.02 0.00 - 2-Force: corrections 0.04 0.00 + 2-Force: core correction 0.00 0.00 + 2-Force: corrections 0.03 0.00 2-Force: ion-ion 0.00 0.00 2-Force: local 0.00 0.00 - 2-Force: non-local 0.00 0.00 + 2-Force: non-local 0.01 0.00 2-Force: non-local-betaxpsi 0.00 0.00 2-Force: non-local-get gamma 0.00 0.00 2-Force: non-local-nlforce_par_Q 0.00 0.00 @@ -639,36 +645,36 @@ WriteRestart: writing took 0.0 seconds 2-Force: non-local-veff grad 0.00 0.00 2-Force: symmetrization 0.00 0.00 -2-Init 0.78 0.09 +2-Init 0.76 0.08 ----------------------------------------------------------------------------- - 2-Init: GetNewRho 0.00 0.00 - 2-Init: KpointClass 0.56 0.06 + 2-Init: GetNewRho 0.01 0.00 + 2-Init: KpointClass 0.41 0.05 2-Init: LcaoGetPsi 0.00 0.00 - 2-Init: LcaoGetRho 0.04 0.00 + 2-Init: LcaoGetRho 0.03 0.00 2-Init: ReinitIonicPotentials 0.00 0.00 2-Init: betaxpsi 0.00 0.00 - 2-Init: exchange/correlation 0.00 0.00 + 2-Init: exchange/correlation 0.01 0.00 2-Init: hartree 0.00 0.00 2-Init: normalization 0.00 0.00 - 2-Init: radial potentials 0.16 0.02 + 2-Init: radial potentials 0.20 0.02 2-Init: subdiag 0.00 0.00 2-Init: weights 0.00 0.00 -2-Scf steps 0.18 0.02 +2-Scf steps 1.03 0.11 ----------------------------------------------------------------------------- - 2-Scf steps: Davidson 0.03 0.00 - 2-Scf steps: GetNewRho 0.02 0.00 - 2-Scf steps: Hartree 0.01 0.00 - 2-Scf steps: MgridSubspace 0.06 0.01 - 2-Scf steps: MixRho 0.00 0.00 - 2-Scf steps: exchange/correlation 0.04 0.00 - -3-MgridSubspace 0.06 0.01 + 2-Scf steps: Davidson 0.23 0.03 + 2-Scf steps: GetNewRho 0.11 0.01 + 2-Scf steps: Hartree 0.02 0.00 + 2-Scf steps: MgridSubspace 0.34 0.04 + 2-Scf steps: MixRho 0.05 0.01 + 2-Scf steps: exchange/correlation 0.07 0.01 + +3-MgridSubspace 0.34 0.04 ----------------------------------------------------------------------------- - 3-MgridSubspace: AppNls 0.00 0.00 - 3-MgridSubspace: Beta x psi 0.00 0.00 - 3-MgridSubspace: Diagonalization 0.00 0.00 - 3-MgridSubspace: Mg_eig 0.06 0.01 + 3-MgridSubspace: AppNls 0.01 0.00 + 3-MgridSubspace: Beta x psi 0.04 0.00 + 3-MgridSubspace: Diagonalization 0.03 0.00 + 3-MgridSubspace: Mg_eig 0.01 0.00 3-ReinitIonicPotentials 0.00 0.00 ----------------------------------------------------------------------------- @@ -678,56 +684,60 @@ WriteRestart: writing took 0.0 seconds 3-ReinitIonicPotentials: get_qqq 0.00 0.00 3-ReinitIonicPotentials: init_nuc 0.00 0.00 -4-Diagonalization 0.01 0.00 +4-Diagonalization 0.03 0.00 ----------------------------------------------------------------------------- - 4-Diagonalization: AppNls 0.00 0.00 4-Diagonalization: Eigensolver 0.00 0.00 + 4-Diagonalization: Hpsi 0.02 0.00 4-Diagonalization: Update orbitals 0.00 0.00 - 4-Diagonalization: apply operators 0.00 0.00 4-Diagonalization: dsygvx/zhegvx/folded 0.00 0.00 4-Diagonalization: lapack 0.00 0.00 4-Diagonalization: matrix setup/reduce 0.00 0.00 -5-Functional 0.04 0.00 +5-Functional 0.08 0.01 ----------------------------------------------------------------------------- - 5-Functional: apply gradient 0.01 0.00 + 5-Functional: apply gradient 0.04 0.00 5-Functional: apply laplacian 0.00 0.00 5-Functional: libxc 0.02 0.00 - 5-Functional: vxc 0.04 0.00 - 5-Functional: vxc grad 0.03 0.00 + 5-Functional: vxc 0.08 0.01 + 5-Functional: vxc grad 0.06 0.01 5-Functional: vxc local 0.01 0.00 5-Functional: vxc nonlocal 0.00 0.00 -6-Davidson 0.03 0.00 +6-Davidson 0.23 0.03 ----------------------------------------------------------------------------- - 6-Davidson: Betaxpsi 0.00 0.00 - 6-Davidson: apply hamiltonian 0.01 0.00 + 6-Davidson: Betaxpsi 0.01 0.00 + 6-Davidson: apply hamiltonian 0.06 0.01 6-Davidson: diagonalization 0.00 0.00 - 6-Davidson: generate residuals 0.00 0.00 - 6-Davidson: matrix setup/reduce 0.00 0.00 - 6-Davidson: normalization 0.00 0.00 - 6-Davidson: precondition 0.01 0.00 + 6-Davidson: generate residuals 0.01 0.00 + 6-Davidson: matrix setup/reduce 0.03 0.00 + 6-Davidson: normalization 0.02 0.00 + 6-Davidson: precondition 0.10 0.01 6-Davidson: rotate orbitals 0.00 0.00 -AppNls 0.00 0.00 +AppNls 0.02 0.00 ----------------------------------------------------------------------------- AppNls: data_rearrange 0.00 0.00 --------------------------------------------------------------------------- AppNls: data_rearrange: alloc and zeros 0.00 0.00 AppNls: data_rearrange: dnm 0.00 0.00 AppNls: data_rearrange: sint 0.00 0.00 - AppNls: nv 0.00 0.00 + AppNls: nv 0.02 0.00 AppNls: nv_work 0.00 0.00 -App_gradient 0.01 0.00 +App_gradient 0.04 0.00 + +Compute Hpsi 0.02 0.00 +----------------------------------------------------------------------------- + Compute Hpsi: AppNls 0.00 0.00 + Compute Hpsi: Threaded Apply H 0.02 0.00 -GlobalSums 0.04 0.00 +GlobalSums 0.03 0.00 -Init 0.22 0.02 +Init 0.35 0.04 -Init Voronoi 0.04 0.00 +Init Voronoi 0.03 0.00 -Mix rho 0.00 0.00 +Mix rho 0.05 0.01 ----------------------------------------------------------------------------- Mix rho: Broyden 0.00 0.00 Mix rho: Linear 0.00 0.00 @@ -737,20 +747,20 @@ Orbital 0.00 0.00 Orbital: phase and set 0.00 0.00 Orbital: proj cal 0.00 0.00 -VhPfft 0.01 0.00 +VhPfft 0.02 0.00 Weight 0.00 0.00 -radial beta 0.12 0.01 +radial beta 0.16 0.02 ------------------------- TIMING INFORMATION FOR THREADS ------------------- Min Max Avg -GlobalSums 0.00 0.00 0.00 +GlobalSums 0.07 0.07 0.03 ----------------------------------------------------------------------------- -Mg_eig 0.06 0.06 0.06 +Mg_eig 0.23 0.23 0.11 ----------------------------------------------------------------------------- - Mg_eig: apply hamiltonian 0.04 0.04 0.04 - Mg_eig: mgrid_solv 0.01 0.01 0.01 + Mg_eig: apply hamiltonian 0.10 0.10 0.05 + Mg_eig: mgrid_solv 0.08 0.08 0.04 diff --git a/tests/RMG/Fe_2atom/input b/tests/RMG/Fe_2atom/input index 063ded7ae..9fa3c2a74 100644 --- a/tests/RMG/Fe_2atom/input +++ b/tests/RMG/Fe_2atom/input @@ -1,6 +1,6 @@ # Iron test cell. # -test_energy="-250.34837757" +test_energy="-250.34840868" test_steps = "37" test_steps_tolerance = "4" diff --git a/tests/RMG/Fe_2atom/input.ref.log b/tests/RMG/Fe_2atom/input.ref.log index dc4569be6..70fa0ec1c 100644 --- a/tests/RMG/Fe_2atom/input.ref.log +++ b/tests/RMG/Fe_2atom/input.ref.log @@ -1,4 +1,4 @@ -RMG initialization ... 1 image(s) total, 1 per node. 24 MPI processes/image. Thread level 2. +RMG initialization ... 1 image(s) total, 1 per node. 16 MPI processes/image. Thread level 2. * * * * * * * * * * @@ -8,9 +8,9 @@ RMG initialization ... 1 image(s) total, 1 per node. 24 MPI processes/image. Thr -- A Real Space Multigrid Electronic structure code -- -- More information at www.rmgdft.org -- -Code Revision: v4.0.0_beta_1428_gc19fd2a4 -Build Date: Nov 23 2022 08:22:11 -Start time: Wed Nov 23 08:27:47 2022 +Code Revision: 5.0.0_beta1_135_ga9bc109b +Build Date: Mar 29 2023 18:32:46 +Start time: Wed Mar 29 18:37:06 2023 NOTICE: RMG internal pseudopotentials have switched to ONCVP from Ultrasoft. You can revert to Ultrasoft by @@ -31,15 +31,15 @@ Run Setup System charge: Neutral Processor Topology - Total PEs: 6 - X direction: 3 + Total PEs: 4 + X direction: 2 Y direction: 2 Z direction: 1 MG Threads/PE: 1 OMP Threads/PE: 1 Grid Points (Linear Anisotropy: 1.000) - X: Total: 24 Per PE: 8 Spacing:0.223 a0 + X: Total: 24 Per PE: 12 Spacing:0.223 a0 Y: Total: 24 Per PE: 12 Spacing:0.223 a0 Z: Total: 24 Per PE: 24 Spacing:0.223 a0 @@ -201,9 +201,9 @@ Pseudopotential generation information: Memory usage (Mbytes): Min Max Total - wave functions 63.70 63.70 764.42 - beta-functions 1.33 1.33 15.95 - q-functions 6.85 7.53 87.11 + wave functions 95.55 95.55 1528.84 + beta-functions 143.47 143.47 573.90 + q-functions 10.89 10.89 87.11 @@ -278,19 +278,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 0 -1 0] -63.1922 [1.000] -63.0404 [1.000] -29.5282 [1.000] -29.5277 [1.000] -29.5274 [1.000] -[kpt 0 -1 1] -29.1845 [1.000] -29.1845 [1.000] -29.1845 [1.000] 9.4163 [1.000] 18.9853 [1.000] -[kpt 0 -1 2] 18.9884 [1.000] 21.3679 [1.000] 21.3680 [1.000] 21.3680 [1.000] 23.1601 [1.000] -[kpt 0 -1 3] 23.1608 [1.000] 24.2548 [1.000] 24.2548 [1.000] 24.2548 [1.000] 40.6061 [0.000] -[kpt 0 -1 4] 1066.1272 [0.000] 1294.0927 [0.000] 1447.2806 [0.000] 1600.7140 [0.000] +[kpt 0 -1 0] -63.1922 [1.000] -63.0404 [1.000] -29.5282 [1.000] -29.5277 [1.000] -29.5275 [1.000] +[kpt 0 -1 1] -29.1846 [1.000] -29.1846 [1.000] -29.1845 [1.000] 9.4163 [1.000] 18.9853 [1.000] +[kpt 0 -1 2] 18.9884 [1.000] 21.3679 [1.000] 21.3680 [1.000] 21.3680 [1.000] 23.1602 [1.000] +[kpt 0 -1 3] 23.1608 [1.000] 24.2547 [1.000] 24.2548 [1.000] 24.2548 [1.000] 40.6030 [0.000] +[kpt 0 -1 4] 1066.1008 [0.000] 1294.0590 [0.000] 1447.2482 [0.000] 1600.6753 [0.000] ------------ SPIN DOWN -------------- -[kpt 0 -1 0] -59.5069 [1.000] -59.3496 [1.000] -25.9529 [1.000] -25.9521 [1.000] -25.9518 [1.000] -[kpt 0 -1 1] -25.5871 [1.000] -25.5871 [1.000] -25.5870 [1.000] 10.6391 [1.000] 21.8596 [1.000] -[kpt 0 -1 2] 21.8638 [1.000] 24.4451 [1.000] 24.4452 [1.000] 24.4452 [1.000] 26.3549 [0.000] -[kpt 0 -1 3] 26.3558 [0.000] 27.5342 [0.000] 27.5342 [0.000] 27.5343 [0.000] 42.2092 [0.000] -[kpt 0 -1 4] 1067.5054 [0.000] 1295.3287 [0.000] 1448.6007 [0.000] 1602.0743 [0.000] +[kpt 0 -1 0] -59.5070 [1.000] -59.3496 [1.000] -25.9529 [1.000] -25.9522 [1.000] -25.9518 [1.000] +[kpt 0 -1 1] -25.5872 [1.000] -25.5871 [1.000] -25.5871 [1.000] 10.6390 [1.000] 21.8596 [1.000] +[kpt 0 -1 2] 21.8638 [1.000] 24.4451 [1.000] 24.4451 [1.000] 24.4452 [1.000] 26.3549 [0.000] +[kpt 0 -1 3] 26.3558 [0.000] 27.5342 [0.000] 27.5342 [0.000] 27.5343 [0.000] 42.2067 [0.000] +[kpt 0 -1 4] 1067.4790 [0.000] 1295.2951 [0.000] 1448.5683 [0.000] 1602.0356 [0.000] @@ -300,19 +300,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 1 -1 0] -63.1834 [1.000] -63.0396 [1.000] -29.5392 [1.000] -29.5145 [1.000] -29.5144 [1.000] -[kpt 1 -1 1] -29.2166 [1.000] -29.1973 [1.000] -29.1972 [1.000] 9.7687 [1.000] 19.1523 [1.000] +[kpt 1 -1 0] -63.1834 [1.000] -63.0397 [1.000] -29.5392 [1.000] -29.5146 [1.000] -29.5144 [1.000] +[kpt 1 -1 1] -29.2167 [1.000] -29.1974 [1.000] -29.1973 [1.000] 9.7686 [1.000] 19.1524 [1.000] [kpt 1 -1 2] 19.2310 [1.000] 21.3899 [1.000] 21.3900 [1.000] 21.4762 [1.000] 23.0093 [1.000] -[kpt 1 -1 3] 23.2236 [1.000] 24.0355 [1.000] 24.0355 [1.000] 24.1437 [1.000] 36.2139 [0.000] -[kpt 1 -1 4] 1005.3015 [0.000] 1341.5490 [0.000] 1409.8108 [0.000] 1613.2451 [0.000] +[kpt 1 -1 3] 23.2236 [1.000] 24.0355 [1.000] 24.0355 [1.000] 24.1436 [1.000] 36.2120 [0.000] +[kpt 1 -1 4] 1005.2784 [0.000] 1341.5190 [0.000] 1409.7779 [0.000] 1613.2054 [0.000] ------------ SPIN DOWN -------------- -[kpt 1 -1 0] -59.4967 [1.000] -59.3461 [1.000] -25.9697 [1.000] -25.9383 [1.000] -25.9381 [1.000] -[kpt 1 -1 1] -25.6247 [1.000] -25.6008 [1.000] -25.6007 [1.000] 10.9980 [1.000] 22.0403 [1.000] -[kpt 1 -1 2] 22.1125 [1.000] 24.4681 [1.000] 24.4682 [1.000] 24.5610 [1.000] 26.1925 [0.000] -[kpt 1 -1 3] 26.4234 [0.000] 27.2990 [0.000] 27.2991 [0.000] 27.4154 [0.000] 37.7809 [0.000] -[kpt 1 -1 4] 1006.6053 [0.000] 1342.9030 [0.000] 1411.1438 [0.000] 1614.5823 [0.000] +[kpt 1 -1 0] -59.4968 [1.000] -59.3462 [1.000] -25.9697 [1.000] -25.9383 [1.000] -25.9381 [1.000] +[kpt 1 -1 1] -25.6247 [1.000] -25.6008 [1.000] -25.6007 [1.000] 10.9979 [1.000] 22.0403 [1.000] +[kpt 1 -1 2] 22.1124 [1.000] 24.4681 [1.000] 24.4682 [1.000] 24.5610 [1.000] 26.1926 [0.000] +[kpt 1 -1 3] 26.4234 [0.000] 27.2990 [0.000] 27.2991 [0.000] 27.4153 [0.000] 37.7793 [0.000] +[kpt 1 -1 4] 1006.5822 [0.000] 1342.8730 [0.000] 1411.1109 [0.000] 1614.5427 [0.000] @@ -322,19 +322,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 2 -1 0] -63.1590 [1.000] -63.0428 [1.000] -29.5577 [1.000] -29.4773 [1.000] -29.4769 [1.000] -[kpt 2 -1 1] -29.3007 [1.000] -29.2337 [1.000] -29.2337 [1.000] 10.8067 [1.000] 19.3091 [1.000] -[kpt 2 -1 2] 19.6169 [1.000] 21.4853 [1.000] 21.4854 [1.000] 21.7856 [1.000] 22.5736 [1.000] -[kpt 2 -1 3] 23.3785 [1.000] 23.4710 [1.000] 23.4713 [1.000] 23.8278 [1.000] 28.5350 [0.000] -[kpt 2 -1 4] 992.7969 [0.000] 1387.3028 [0.000] 1447.8895 [0.000] 1628.0661 [0.000] +[kpt 2 -1 0] -63.1591 [1.000] -63.0429 [1.000] -29.5577 [1.000] -29.4773 [1.000] -29.4770 [1.000] +[kpt 2 -1 1] -29.3007 [1.000] -29.2338 [1.000] -29.2337 [1.000] 10.8067 [1.000] 19.3089 [1.000] +[kpt 2 -1 2] 19.6169 [1.000] 21.4853 [1.000] 21.4854 [1.000] 21.7856 [1.000] 22.5737 [1.000] +[kpt 2 -1 3] 23.3785 [1.000] 23.4710 [1.000] 23.4713 [1.000] 23.8278 [1.000] 28.5342 [0.000] +[kpt 2 -1 4] 992.7790 [0.000] 1387.2737 [0.000] 1447.8537 [0.000] 1628.0275 [0.000] ------------ SPIN DOWN -------------- -[kpt 2 -1 0] -59.4687 [1.000] -59.3440 [1.000] -26.0012 [1.000] -25.8991 [1.000] -25.8986 [1.000] -[kpt 2 -1 1] -25.7226 [1.000] -25.6398 [1.000] -25.6397 [1.000] 12.0561 [1.000] 21.9424 [1.000] +[kpt 2 -1 0] -59.4687 [1.000] -59.3441 [1.000] -26.0012 [1.000] -25.8991 [1.000] -25.8987 [1.000] +[kpt 2 -1 1] -25.7227 [1.000] -25.6398 [1.000] -25.6398 [1.000] 12.0560 [1.000] 21.9421 [1.000] [kpt 2 -1 2] 22.5401 [1.000] 24.5689 [1.000] 24.5690 [1.000] 24.8921 [0.903] 25.7233 [0.000] -[kpt 2 -1 3] 26.5861 [0.000] 26.6936 [0.000] 26.6940 [0.000] 27.0774 [0.000] 30.3400 [0.000] -[kpt 2 -1 4] 994.2277 [0.000] 1388.5274 [0.000] 1449.1534 [0.000] 1629.3659 [0.000] +[kpt 2 -1 3] 26.5861 [0.000] 26.6936 [0.000] 26.6939 [0.000] 27.0774 [0.000] 30.3396 [0.000] +[kpt 2 -1 4] 994.2098 [0.000] 1388.4982 [0.000] 1449.1176 [0.000] 1629.3274 [0.000] @@ -344,19 +344,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 3 -1 0] -63.1248 [1.000] -63.0590 [1.000] -29.5497 [1.000] -29.4212 [1.000] -29.4208 [1.000] -[kpt 3 -1 1] -29.4059 [1.000] -29.2889 [1.000] -29.2889 [1.000] 12.4918 [1.000] 17.6066 [1.000] -[kpt 3 -1 2] 20.3076 [1.000] 21.7216 [1.000] 21.7217 [1.000] 21.9121 [1.000] 22.2506 [1.000] -[kpt 3 -1 3] 22.7752 [1.000] 22.7759 [1.000] 23.3562 [1.000] 23.5526 [1.000] 24.5654 [1.000] -[kpt 3 -1 4] 1077.6567 [0.000] 1157.9528 [0.000] 1268.3520 [0.000] 1304.2911 [0.000] +[kpt 3 -1 0] -63.1248 [1.000] -63.0590 [1.000] -29.5497 [1.000] -29.4213 [1.000] -29.4209 [1.000] +[kpt 3 -1 1] -29.4059 [1.000] -29.2890 [1.000] -29.2889 [1.000] 12.4917 [1.000] 17.6061 [1.000] +[kpt 3 -1 2] 20.3076 [1.000] 21.7216 [1.000] 21.7216 [1.000] 21.9122 [1.000] 22.2506 [1.000] +[kpt 3 -1 3] 22.7751 [1.000] 22.7759 [1.000] 23.3562 [1.000] 23.5526 [1.000] 24.5655 [1.000] +[kpt 3 -1 4] 1077.6348 [0.000] 1157.9318 [0.000] 1268.3224 [0.000] 1304.2596 [0.000] ------------ SPIN DOWN -------------- -[kpt 3 -1 0] -59.4295 [1.000] -59.3577 [1.000] -26.0018 [1.000] -25.8442 [1.000] -25.8398 [1.000] -[kpt 3 -1 1] -25.8392 [1.000] -25.6988 [1.000] -25.6987 [1.000] 13.7818 [1.000] 19.3757 [1.000] -[kpt 3 -1 2] 23.2832 [1.000] 24.8205 [0.992] 24.8205 [0.992] 25.0112 [0.105] 25.3897 [0.000] -[kpt 3 -1 3] 25.9476 [0.000] 25.9485 [0.000] 26.5728 [0.000] 26.7466 [0.000] 27.2667 [0.000] -[kpt 3 -1 4] 1079.0018 [0.000] 1159.3407 [0.000] 1269.6219 [0.000] 1305.5692 [0.000] +[kpt 3 -1 0] -59.4296 [1.000] -59.3577 [1.000] -26.0018 [1.000] -25.8442 [1.000] -25.8399 [1.000] +[kpt 3 -1 1] -25.8393 [1.000] -25.6988 [1.000] -25.6988 [1.000] 13.7817 [1.000] 19.3751 [1.000] +[kpt 3 -1 2] 23.2832 [1.000] 24.8205 [0.992] 24.8205 [0.992] 25.0113 [0.105] 25.3897 [0.000] +[kpt 3 -1 3] 25.9476 [0.000] 25.9485 [0.000] 26.5728 [0.000] 26.7466 [0.000] 27.2669 [0.000] +[kpt 3 -1 4] 1078.9799 [0.000] 1159.3197 [0.000] 1269.5923 [0.000] 1305.5377 [0.000] @@ -366,19 +366,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 4 -1 0] -63.0886 [1.000] -63.0885 [1.000] -29.4969 [1.000] -29.4969 [1.000] -29.3547 [1.000] -[kpt 4 -1 1] -29.3546 [1.000] -29.3546 [1.000] -29.3546 [1.000] 14.8111 [1.000] 14.8113 [1.000] -[kpt 4 -1 2] 21.1166 [1.000] 21.1173 [1.000] 22.1548 [1.000] 22.1551 [1.000] 22.1552 [1.000] -[kpt 4 -1 3] 22.1552 [1.000] 22.8020 [1.000] 22.8020 [1.000] 23.7608 [1.000] 23.7609 [1.000] -[kpt 4 -1 4] 1308.5102 [0.000] 1461.3420 [0.000] 1589.8193 [0.000] 1695.6175 [0.000] +[kpt 4 -1 0] -63.0886 [1.000] -63.0886 [1.000] -29.4970 [1.000] -29.4969 [1.000] -29.3548 [1.000] +[kpt 4 -1 1] -29.3547 [1.000] -29.3547 [1.000] -29.3547 [1.000] 14.8108 [1.000] 14.8111 [1.000] +[kpt 4 -1 2] 21.1167 [1.000] 21.1173 [1.000] 22.1548 [1.000] 22.1551 [1.000] 22.1552 [1.000] +[kpt 4 -1 3] 22.1552 [1.000] 22.8019 [1.000] 22.8020 [1.000] 23.7608 [1.000] 23.7609 [1.000] +[kpt 4 -1 4] 1308.4823 [0.000] 1461.3086 [0.000] 1589.7821 [0.000] 1695.5734 [0.000] ------------ SPIN DOWN -------------- -[kpt 4 -1 0] -59.3890 [1.000] -59.3889 [1.000] -25.9469 [1.000] -25.9468 [1.000] -25.7690 [1.000] -[kpt 4 -1 1] -25.7689 [1.000] -25.7689 [1.000] -25.7688 [1.000] 16.2034 [1.000] 16.2037 [1.000] -[kpt 4 -1 2] 24.1546 [1.000] 24.1554 [1.000] 25.2834 [0.000] 25.2838 [0.000] 25.2839 [0.000] -[kpt 4 -1 3] 25.2839 [0.000] 25.9797 [0.000] 25.9798 [0.000] 26.8606 [0.000] 26.8608 [0.000] -[kpt 4 -1 4] 1309.8059 [0.000] 1462.6885 [0.000] 1591.2269 [0.000] 1696.9989 [0.000] +[kpt 4 -1 0] -59.3891 [1.000] -59.3890 [1.000] -25.9470 [1.000] -25.9469 [1.000] -25.7690 [1.000] +[kpt 4 -1 1] -25.7689 [1.000] -25.7689 [1.000] -25.7689 [1.000] 16.2031 [1.000] 16.2034 [1.000] +[kpt 4 -1 2] 24.1546 [1.000] 24.1555 [1.000] 25.2834 [0.000] 25.2838 [0.000] 25.2839 [0.000] +[kpt 4 -1 3] 25.2839 [0.000] 25.9797 [0.000] 25.9798 [0.000] 26.8607 [0.000] 26.8609 [0.000] +[kpt 4 -1 4] 1309.7780 [0.000] 1462.6551 [0.000] 1591.1897 [0.000] 1696.9548 [0.000] @@ -388,19 +388,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 5 -1 0] -63.1752 [1.000] -63.0420 [1.000] -29.5480 [1.000] -29.5026 [1.000] -29.4972 [1.000] -[kpt 5 -1 1] -29.2713 [1.000] -29.2089 [1.000] -29.1844 [1.000] 10.1169 [1.000] 19.3027 [1.000] -[kpt 5 -1 2] 19.5087 [1.000] 21.1882 [1.000] 21.3935 [1.000] 21.7994 [1.000] 23.0050 [1.000] -[kpt 5 -1 3] 23.1837 [1.000] 23.5765 [1.000] 23.6784 [1.000] 24.3027 [1.000] 34.2947 [0.000] -[kpt 5 -1 4] 1008.0802 [0.000] 1104.6990 [0.000] 1210.7799 [0.000] 1525.2330 [0.000] +[kpt 5 -1 0] -63.1752 [1.000] -63.0420 [1.000] -29.5481 [1.000] -29.5026 [1.000] -29.4973 [1.000] +[kpt 5 -1 1] -29.2714 [1.000] -29.2089 [1.000] -29.1845 [1.000] 10.1169 [1.000] 19.3027 [1.000] +[kpt 5 -1 2] 19.5087 [1.000] 21.1882 [1.000] 21.3935 [1.000] 21.7993 [1.000] 23.0050 [1.000] +[kpt 5 -1 3] 23.1837 [1.000] 23.5765 [1.000] 23.6784 [1.000] 24.3027 [1.000] 34.2932 [0.000] +[kpt 5 -1 4] 1008.0533 [0.000] 1104.6732 [0.000] 1210.7536 [0.000] 1525.1942 [0.000] ------------ SPIN DOWN -------------- -[kpt 5 -1 0] -59.4872 [1.000] -59.3475 [1.000] -25.9743 [1.000] -25.9270 [1.000] -25.9258 [1.000] -[kpt 5 -1 1] -25.6860 [1.000] -25.6132 [1.000] -25.5870 [1.000] 11.3529 [1.000] 22.1866 [1.000] +[kpt 5 -1 0] -59.4873 [1.000] -59.3476 [1.000] -25.9744 [1.000] -25.9270 [1.000] -25.9259 [1.000] +[kpt 5 -1 1] -25.6861 [1.000] -25.6132 [1.000] -25.5870 [1.000] 11.3528 [1.000] 22.1866 [1.000] [kpt 5 -1 2] 22.4248 [1.000] 24.2516 [1.000] 24.4698 [1.000] 24.9068 [0.845] 26.1880 [0.000] -[kpt 5 -1 3] 26.3810 [0.000] 26.8072 [0.000] 26.8555 [0.000] 27.5857 [0.000] 35.9158 [0.000] -[kpt 5 -1 4] 1009.3313 [0.000] 1105.9688 [0.000] 1212.1121 [0.000] 1526.4863 [0.000] +[kpt 5 -1 3] 26.3810 [0.000] 26.8072 [0.000] 26.8555 [0.000] 27.5856 [0.000] 35.9145 [0.000] +[kpt 5 -1 4] 1009.3044 [0.000] 1105.9430 [0.000] 1212.0858 [0.000] 1526.4475 [0.000] @@ -411,18 +411,18 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.000000 0.125000 0 ------------- SPIN UP --------------- [kpt 6 -1 0] -63.1525 [1.000] -63.0481 [1.000] -29.5725 [1.000] -29.4671 [1.000] -29.4458 [1.000] -[kpt 6 -1 1] -29.3664 [1.000] -29.2421 [1.000] -29.2013 [1.000] 11.1436 [1.000] 19.3860 [1.000] +[kpt 6 -1 1] -29.3665 [1.000] -29.2421 [1.000] -29.2014 [1.000] 11.1435 [1.000] 19.3859 [1.000] [kpt 6 -1 2] 19.9677 [1.000] 21.1003 [1.000] 21.4397 [1.000] 22.2640 [1.000] 22.7178 [1.000] -[kpt 6 -1 3] 22.8749 [1.000] 22.9292 [1.000] 23.3201 [1.000] 24.2025 [1.000] 29.3986 [0.000] -[kpt 6 -1 4] 1132.0733 [0.000] 1147.1159 [0.000] 1421.0678 [0.000] 1486.2003 [0.000] +[kpt 6 -1 3] 22.8749 [1.000] 22.9293 [1.000] 23.3201 [1.000] 24.2025 [1.000] 29.3977 [0.000] +[kpt 6 -1 4] 1132.0505 [0.000] 1147.0942 [0.000] 1421.0304 [0.000] 1486.1648 [0.000] ------------ SPIN DOWN -------------- -[kpt 6 -1 0] -59.4611 [1.000] -59.3504 [1.000] -26.0078 [1.000] -25.8881 [1.000] -25.8718 [1.000] -[kpt 6 -1 1] -25.7945 [1.000] -25.6486 [1.000] -25.6055 [1.000] 12.4006 [1.000] 22.0598 [1.000] +[kpt 6 -1 0] -59.4612 [1.000] -59.3505 [1.000] -26.0079 [1.000] -25.8882 [1.000] -25.8719 [1.000] +[kpt 6 -1 1] -25.7946 [1.000] -25.6487 [1.000] -25.6056 [1.000] 12.4006 [1.000] 22.0596 [1.000] [kpt 6 -1 2] 22.8916 [1.000] 24.1563 [1.000] 24.5117 [1.000] 25.4042 [0.000] 25.8802 [0.000] -[kpt 6 -1 3] 25.9576 [0.000] 26.0552 [0.000] 26.5251 [0.000] 27.4785 [0.000] 31.3877 [0.000] -[kpt 6 -1 4] 1133.3928 [0.000] 1148.4181 [0.000] 1422.3174 [0.000] 1487.4675 [0.000] +[kpt 6 -1 3] 25.9577 [0.000] 26.0552 [0.000] 26.5252 [0.000] 27.4785 [0.000] 31.3870 [0.000] +[kpt 6 -1 4] 1133.3700 [0.000] 1148.3964 [0.000] 1422.2800 [0.000] 1487.4320 [0.000] @@ -432,19 +432,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 7 -1 0] -63.1209 [1.000] -63.0622 [1.000] -29.5825 [1.000] -29.4691 [1.000] -29.4146 [1.000] -[kpt 7 -1 1] -29.3784 [1.000] -29.2926 [1.000] -29.2461 [1.000] 12.8131 [1.000] 17.7991 [1.000] -[kpt 7 -1 2] 20.4831 [1.000] 21.2128 [1.000] 21.4903 [1.000] 22.1507 [1.000] 22.3683 [1.000] -[kpt 7 -1 3] 22.6314 [1.000] 22.8030 [1.000] 23.5155 [1.000] 23.8586 [1.000] 25.3858 [0.000] -[kpt 7 -1 4] 1015.9287 [0.000] 1177.2526 [0.000] 1271.0127 [0.000] 1373.1841 [0.000] +[kpt 7 -1 0] -63.1209 [1.000] -63.0623 [1.000] -29.5825 [1.000] -29.4692 [1.000] -29.4147 [1.000] +[kpt 7 -1 1] -29.3785 [1.000] -29.2927 [1.000] -29.2461 [1.000] 12.8129 [1.000] 17.7988 [1.000] +[kpt 7 -1 2] 20.4831 [1.000] 21.2128 [1.000] 21.4903 [1.000] 22.1506 [1.000] 22.3683 [1.000] +[kpt 7 -1 3] 22.6314 [1.000] 22.8030 [1.000] 23.5155 [1.000] 23.8586 [1.000] 25.3857 [0.000] +[kpt 7 -1 4] 1015.9044 [0.000] 1177.2271 [0.000] 1270.9832 [0.000] 1373.1515 [0.000] ------------ SPIN DOWN -------------- -[kpt 7 -1 0] -59.4251 [1.000] -59.3620 [1.000] -26.0293 [1.000] -25.9110 [1.000] -25.8326 [1.000] -[kpt 7 -1 1] -25.7981 [1.000] -25.7026 [1.000] -25.6543 [1.000] 14.1163 [1.000] 19.6407 [1.000] -[kpt 7 -1 2] 23.4611 [1.000] 24.2755 [1.000] 24.5521 [1.000] 25.2790 [0.000] 25.5052 [0.000] -[kpt 7 -1 3] 25.7621 [0.000] 25.9809 [0.000] 26.7087 [0.000] 27.1105 [0.000] 28.0853 [0.000] -[kpt 7 -1 4] 1017.1479 [0.000] 1178.5288 [0.000] 1272.2755 [0.000] 1374.5305 [0.000] +[kpt 7 -1 0] -59.4252 [1.000] -59.3620 [1.000] -26.0294 [1.000] -25.9110 [1.000] -25.8326 [1.000] +[kpt 7 -1 1] -25.7982 [1.000] -25.7027 [1.000] -25.6543 [1.000] 14.1162 [1.000] 19.6404 [1.000] +[kpt 7 -1 2] 23.4612 [1.000] 24.2755 [1.000] 24.5521 [1.000] 25.2790 [0.000] 25.5052 [0.000] +[kpt 7 -1 3] 25.7622 [0.000] 25.9809 [0.000] 26.7087 [0.000] 27.1105 [0.000] 28.0852 [0.000] +[kpt 7 -1 4] 1017.1235 [0.000] 1178.5033 [0.000] 1272.2459 [0.000] 1374.4979 [0.000] @@ -454,19 +454,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 8 -1 0] -63.0881 [1.000] -63.0881 [1.000] -29.5485 [1.000] -29.5484 [1.000] -29.3535 [1.000] -[kpt 8 -1 1] -29.3532 [1.000] -29.3085 [1.000] -29.3084 [1.000] 15.1062 [1.000] 15.1064 [1.000] -[kpt 8 -1 2] 21.1166 [1.000] 21.1169 [1.000] 21.5657 [1.000] 21.5663 [1.000] 22.4866 [1.000] -[kpt 8 -1 3] 22.4867 [1.000] 23.3609 [1.000] 23.3611 [1.000] 23.8738 [1.000] 23.8740 [1.000] -[kpt 8 -1 4] 1184.8024 [0.000] 1319.1354 [0.000] 1445.7914 [0.000] 1519.7544 [0.000] +[kpt 8 -1 0] -63.0882 [1.000] -63.0881 [1.000] -29.5486 [1.000] -29.5484 [1.000] -29.3535 [1.000] +[kpt 8 -1 1] -29.3533 [1.000] -29.3085 [1.000] -29.3085 [1.000] 15.1060 [1.000] 15.1061 [1.000] +[kpt 8 -1 2] 21.1166 [1.000] 21.1169 [1.000] 21.5657 [1.000] 21.5662 [1.000] 22.4866 [1.000] +[kpt 8 -1 3] 22.4867 [1.000] 23.3609 [1.000] 23.3611 [1.000] 23.8739 [1.000] 23.8741 [1.000] +[kpt 8 -1 4] 1184.7766 [0.000] 1319.1088 [0.000] 1445.7665 [0.000] 1519.7194 [0.000] ------------ SPIN DOWN -------------- -[kpt 8 -1 0] -59.3887 [1.000] -59.3887 [1.000] -25.9981 [1.000] -25.9979 [1.000] -25.7676 [1.000] -[kpt 8 -1 1] -25.7672 [1.000] -25.7220 [1.000] -25.7220 [1.000] 16.5331 [1.000] 16.5333 [1.000] -[kpt 8 -1 2] 24.1465 [1.000] 24.1469 [1.000] 24.6525 [1.000] 24.6533 [1.000] 25.6330 [0.000] -[kpt 8 -1 3] 25.6332 [0.000] 26.5779 [0.000] 26.5781 [0.000] 26.9517 [0.000] 26.9520 [0.000] -[kpt 8 -1 4] 1186.0200 [0.000] 1320.4677 [0.000] 1447.1062 [0.000] 1520.9577 [0.000] +[kpt 8 -1 0] -59.3888 [1.000] -59.3887 [1.000] -25.9982 [1.000] -25.9980 [1.000] -25.7677 [1.000] +[kpt 8 -1 1] -25.7673 [1.000] -25.7221 [1.000] -25.7220 [1.000] 16.5329 [1.000] 16.5330 [1.000] +[kpt 8 -1 2] 24.1465 [1.000] 24.1470 [1.000] 24.6525 [1.000] 24.6532 [1.000] 25.6330 [0.000] +[kpt 8 -1 3] 25.6331 [0.000] 26.5778 [0.000] 26.5780 [0.000] 26.9518 [0.000] 26.9521 [0.000] +[kpt 8 -1 4] 1185.9942 [0.000] 1320.4411 [0.000] 1447.0812 [0.000] 1520.9226 [0.000] @@ -476,19 +476,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 9 -1 0] -63.1348 [1.000] -63.0599 [1.000] -29.5953 [1.000] -29.4711 [1.000] -29.4397 [1.000] -[kpt 9 -1 1] -29.3815 [1.000] -29.2665 [1.000] -29.1842 [1.000] 12.1335 [1.000] 18.9746 [1.000] -[kpt 9 -1 2] 20.7604 [1.000] 20.9135 [1.000] 21.4852 [1.000] 22.0623 [1.000] 22.2956 [1.000] -[kpt 9 -1 3] 22.8938 [1.000] 22.9004 [1.000] 23.2489 [1.000] 24.4187 [1.000] 29.9729 [0.000] -[kpt 9 -1 4] 974.3123 [0.000] 1256.1810 [0.000] 1295.4352 [0.000] 1573.7673 [0.000] +[kpt 9 -1 0] -63.1349 [1.000] -63.0599 [1.000] -29.5954 [1.000] -29.4711 [1.000] -29.4397 [1.000] +[kpt 9 -1 1] -29.3815 [1.000] -29.2666 [1.000] -29.1843 [1.000] 12.1334 [1.000] 18.9746 [1.000] +[kpt 9 -1 2] 20.7604 [1.000] 20.9135 [1.000] 21.4852 [1.000] 22.0623 [1.000] 22.2958 [1.000] +[kpt 9 -1 3] 22.8938 [1.000] 22.9004 [1.000] 23.2489 [1.000] 24.4187 [1.000] 29.9720 [0.000] +[kpt 9 -1 4] 974.2910 [0.000] 1256.1536 [0.000] 1295.4057 [0.000] 1573.7300 [0.000] ------------ SPIN DOWN -------------- -[kpt 9 -1 0] -59.4409 [1.000] -59.3637 [1.000] -26.0253 [1.000] -25.9111 [1.000] -25.8593 [1.000] -[kpt 9 -1 1] -25.8060 [1.000] -25.6746 [1.000] -25.5868 [1.000] 13.4188 [1.000] 21.4583 [1.000] -[kpt 9 -1 2] 23.7909 [1.000] 23.9385 [1.000] 24.5302 [1.000] 25.1840 [0.000] 25.2522 [0.000] -[kpt 9 -1 3] 26.0784 [0.000] 26.0787 [0.000] 26.4526 [0.000] 27.7102 [0.000] 32.2002 [0.000] -[kpt 9 -1 4] 975.6951 [0.000] 1257.4833 [0.000] 1296.7682 [0.000] 1575.0254 [0.000] +[kpt 9 -1 0] -59.4410 [1.000] -59.3638 [1.000] -26.0254 [1.000] -25.9112 [1.000] -25.8594 [1.000] +[kpt 9 -1 1] -25.8061 [1.000] -25.6747 [1.000] -25.5869 [1.000] 13.4187 [1.000] 21.4583 [1.000] +[kpt 9 -1 2] 23.7909 [1.000] 23.9386 [1.000] 24.5302 [1.000] 25.1840 [0.000] 25.2524 [0.000] +[kpt 9 -1 3] 26.0784 [0.000] 26.0787 [0.000] 26.4526 [0.000] 27.7102 [0.000] 32.1994 [0.000] +[kpt 9 -1 4] 975.6738 [0.000] 1257.4560 [0.000] 1296.7388 [0.000] 1574.9881 [0.000] @@ -498,19 +498,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 10 -1 0] -63.1109 [1.000] -63.0720 [1.000] -29.6206 [1.000] -29.5658 [1.000] -29.3974 [1.000] -[kpt 10 -1 1] -29.3081 [1.000] -29.3039 [1.000] -29.2002 [1.000] 13.7173 [1.000] 17.6961 [1.000] -[kpt 10 -1 2] 20.6577 [1.000] 21.3405 [1.000] 21.4590 [1.000] 21.7640 [1.000] 22.5641 [1.000] -[kpt 10 -1 3] 22.8882 [1.000] 23.4205 [1.000] 23.4990 [1.000] 24.3382 [1.000] 27.5398 [0.000] -[kpt 10 -1 4] 1239.4586 [0.000] 1321.2510 [0.000] 1380.5479 [0.000] 1479.5933 [0.000] +[kpt 10 -1 0] -63.1110 [1.000] -63.0721 [1.000] -29.6207 [1.000] -29.5658 [1.000] -29.3975 [1.000] +[kpt 10 -1 1] -29.3081 [1.000] -29.3040 [1.000] -29.2002 [1.000] 13.7171 [1.000] 17.6960 [1.000] +[kpt 10 -1 2] 20.6577 [1.000] 21.3404 [1.000] 21.4590 [1.000] 21.7641 [1.000] 22.5642 [1.000] +[kpt 10 -1 3] 22.8882 [1.000] 23.4205 [1.000] 23.4990 [1.000] 24.3382 [1.000] 27.5394 [0.000] +[kpt 10 -1 4] 1239.4310 [0.000] 1321.2216 [0.000] 1380.5155 [0.000] 1479.5637 [0.000] ------------ SPIN DOWN -------------- -[kpt 10 -1 0] -59.4141 [1.000] -59.3747 [1.000] -26.0589 [1.000] -26.0148 [1.000] -25.8140 [1.000] -[kpt 10 -1 1] -25.7244 [1.000] -25.7144 [1.000] -25.6045 [1.000] 15.0804 [1.000] 19.7195 [1.000] -[kpt 10 -1 2] 23.6799 [1.000] 24.4105 [1.000] 24.4819 [1.000] 24.7708 [0.999] 25.6830 [0.000] -[kpt 10 -1 3] 26.0600 [0.000] 26.6115 [0.000] 26.7262 [0.000] 27.6242 [0.000] 30.1234 [0.000] -[kpt 10 -1 4] 1240.6926 [0.000] 1322.5660 [0.000] 1381.7950 [0.000] 1480.8996 [0.000] +[kpt 10 -1 0] -59.4141 [1.000] -59.3748 [1.000] -26.0590 [1.000] -26.0148 [1.000] -25.8141 [1.000] +[kpt 10 -1 1] -25.7245 [1.000] -25.7144 [1.000] -25.6045 [1.000] 15.0802 [1.000] 19.7193 [1.000] +[kpt 10 -1 2] 23.6799 [1.000] 24.4105 [1.000] 24.4819 [1.000] 24.7708 [0.999] 25.6831 [0.000] +[kpt 10 -1 3] 26.0600 [0.000] 26.6116 [0.000] 26.7261 [0.000] 27.6242 [0.000] 30.1230 [0.000] +[kpt 10 -1 4] 1240.6649 [0.000] 1322.5366 [0.000] 1381.7625 [0.000] 1480.8700 [0.000] @@ -520,19 +520,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 11 -1 0] -63.0882 [1.000] -63.0882 [1.000] -29.6195 [1.000] -29.6194 [1.000] -29.3500 [1.000] -[kpt 11 -1 1] -29.3498 [1.000] -29.2440 [1.000] -29.2439 [1.000] 15.7332 [1.000] 15.7337 [1.000] +[kpt 11 -1 0] -63.0883 [1.000] -63.0882 [1.000] -29.6196 [1.000] -29.6195 [1.000] -29.3500 [1.000] +[kpt 11 -1 1] -29.3499 [1.000] -29.2441 [1.000] -29.2440 [1.000] 15.7329 [1.000] 15.7334 [1.000] [kpt 11 -1 2] 20.8493 [1.000] 20.8494 [1.000] 21.7673 [1.000] 21.7685 [1.000] 22.9497 [1.000] -[kpt 11 -1 3] 22.9501 [1.000] 24.0066 [1.000] 24.0067 [1.000] 24.5217 [1.000] 24.5219 [1.000] -[kpt 11 -1 4] 1236.8824 [0.000] 1411.1766 [0.000] 1458.8775 [0.000] 1596.9242 [0.000] +[kpt 11 -1 3] 22.9501 [1.000] 24.0066 [1.000] 24.0066 [1.000] 24.5217 [1.000] 24.5219 [1.000] +[kpt 11 -1 4] 1236.8564 [0.000] 1411.1438 [0.000] 1458.8422 [0.000] 1596.8881 [0.000] ------------ SPIN DOWN -------------- -[kpt 11 -1 0] -59.3899 [1.000] -59.3899 [1.000] -26.0682 [1.000] -26.0681 [1.000] -25.7635 [1.000] -[kpt 11 -1 1] -25.7633 [1.000] -25.6530 [1.000] -25.6528 [1.000] 17.3136 [1.000] 17.3142 [1.000] -[kpt 11 -1 2] 23.8845 [1.000] 23.8846 [1.000] 24.7862 [0.998] 24.7879 [0.998] 26.1335 [0.000] -[kpt 11 -1 3] 26.1340 [0.000] 27.2693 [0.000] 27.2694 [0.000] 27.4891 [0.000] 27.4893 [0.000] -[kpt 11 -1 4] 1238.1084 [0.000] 1412.5195 [0.000] 1460.2342 [0.000] 1598.2119 [0.000] +[kpt 11 -1 0] -59.3900 [1.000] -59.3899 [1.000] -26.0683 [1.000] -26.0681 [1.000] -25.7635 [1.000] +[kpt 11 -1 1] -25.7633 [1.000] -25.6531 [1.000] -25.6529 [1.000] 17.3133 [1.000] 17.3139 [1.000] +[kpt 11 -1 2] 23.8844 [1.000] 23.8845 [1.000] 24.7862 [0.998] 24.7879 [0.998] 26.1335 [0.000] +[kpt 11 -1 3] 26.1340 [0.000] 27.2693 [0.000] 27.2694 [0.000] 27.4891 [0.000] 27.4894 [0.000] +[kpt 11 -1 4] 1238.0823 [0.000] 1412.4867 [0.000] 1460.1989 [0.000] 1598.1758 [0.000] @@ -542,19 +542,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.000000 0.375000 0 ------------- SPIN UP --------------- -[kpt 12 -1 0] -63.0996 [1.000] -63.0839 [1.000] -29.6398 [1.000] -29.6356 [1.000] -29.3731 [1.000] -[kpt 12 -1 1] -29.3224 [1.000] -29.2441 [1.000] -29.1840 [1.000] 14.9637 [1.000] 17.0472 [1.000] -[kpt 12 -1 2] 20.3430 [1.000] 20.6992 [1.000] 22.5811 [1.000] 22.6855 [1.000] 22.7939 [1.000] -[kpt 12 -1 3] 23.3289 [1.000] 23.6777 [1.000] 24.0703 [1.000] 24.5356 [1.000] 29.2947 [0.000] -[kpt 12 -1 4] 1410.3769 [0.000] 1487.8788 [0.000] 1577.2672 [0.000] 1675.1937 [0.000] +[kpt 12 -1 0] -63.0996 [1.000] -63.0839 [1.000] -29.6398 [1.000] -29.6357 [1.000] -29.3732 [1.000] +[kpt 12 -1 1] -29.3224 [1.000] -29.2441 [1.000] -29.1840 [1.000] 14.9635 [1.000] 17.0470 [1.000] +[kpt 12 -1 2] 20.3430 [1.000] 20.6992 [1.000] 22.5811 [1.000] 22.6856 [1.000] 22.7940 [1.000] +[kpt 12 -1 3] 23.3290 [1.000] 23.6777 [1.000] 24.0702 [1.000] 24.5356 [1.000] 29.2943 [0.000] +[kpt 12 -1 4] 1410.3393 [0.000] 1487.8430 [0.000] 1577.2260 [0.000] 1675.1512 [0.000] ------------ SPIN DOWN -------------- -[kpt 12 -1 0] -59.4024 [1.000] -59.3892 [1.000] -26.0855 [1.000] -26.0725 [1.000] -25.7879 [1.000] -[kpt 12 -1 1] -25.7338 [1.000] -25.6542 [1.000] -25.5867 [1.000] 16.4995 [1.000] 19.0727 [1.000] -[kpt 12 -1 2] 23.3418 [1.000] 23.7229 [1.000] 25.7352 [0.000] 25.8051 [0.000] 25.8207 [0.000] -[kpt 12 -1 3] 26.5403 [0.000] 26.6995 [0.000] 27.3377 [0.000] 27.8357 [0.000] 31.8610 [0.000] -[kpt 12 -1 4] 1411.6709 [0.000] 1489.1854 [0.000] 1578.5946 [0.000] 1676.5968 [0.000] +[kpt 12 -1 0] -59.4025 [1.000] -59.3892 [1.000] -26.0855 [1.000] -26.0726 [1.000] -25.7879 [1.000] +[kpt 12 -1 1] -25.7338 [1.000] -25.6542 [1.000] -25.5867 [1.000] 16.4992 [1.000] 19.0726 [1.000] +[kpt 12 -1 2] 23.3418 [1.000] 23.7229 [1.000] 25.7352 [0.000] 25.8052 [0.000] 25.8208 [0.000] +[kpt 12 -1 3] 26.5403 [0.000] 26.6995 [0.000] 27.3376 [0.000] 27.8356 [0.000] 31.8606 [0.000] +[kpt 12 -1 4] 1411.6333 [0.000] 1489.1495 [0.000] 1578.5535 [0.000] 1676.5543 [0.000] @@ -564,19 +564,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.000000 0.375000 0 ------------- SPIN UP --------------- -[kpt 13 -1 0] -63.0914 [1.000] -63.0913 [1.000] -29.6553 [1.000] -29.6543 [1.000] -29.3466 [1.000] -[kpt 13 -1 1] -29.3465 [1.000] -29.1997 [1.000] -29.1996 [1.000] 16.1343 [1.000] 16.1347 [1.000] -[kpt 13 -1 2] 20.3501 [1.000] 20.3503 [1.000] 22.8177 [1.000] 22.8192 [1.000] 23.1991 [1.000] -[kpt 13 -1 3] 23.1995 [1.000] 24.4353 [1.000] 24.4354 [1.000] 26.9214 [0.000] 26.9242 [0.000] -[kpt 13 -1 4] 961.1874 [0.000] 1285.8367 [0.000] 1321.4164 [0.000] 1497.8100 [0.000] +[kpt 13 -1 0] -63.0915 [1.000] -63.0914 [1.000] -29.6554 [1.000] -29.6543 [1.000] -29.3466 [1.000] +[kpt 13 -1 1] -29.3466 [1.000] -29.1997 [1.000] -29.1997 [1.000] 16.1341 [1.000] 16.1344 [1.000] +[kpt 13 -1 2] 20.3501 [1.000] 20.3503 [1.000] 22.8178 [1.000] 22.8193 [1.000] 23.1991 [1.000] +[kpt 13 -1 3] 23.1996 [1.000] 24.4353 [1.000] 24.4353 [1.000] 26.9211 [0.000] 26.9240 [0.000] +[kpt 13 -1 4] 961.1682 [0.000] 1285.8069 [0.000] 1321.3855 [0.000] 1497.7737 [0.000] ------------ SPIN DOWN -------------- -[kpt 13 -1 0] -59.3957 [1.000] -59.3956 [1.000] -26.0964 [1.000] -26.0949 [1.000] -25.7595 [1.000] -[kpt 13 -1 1] -25.7594 [1.000] -25.6043 [1.000] -25.6041 [1.000] 17.9550 [1.000] 17.9554 [1.000] -[kpt 13 -1 2] 23.3488 [1.000] 23.3491 [1.000] 25.9476 [0.000] 25.9499 [0.000] 26.4010 [0.000] -[kpt 13 -1 3] 26.4016 [0.000] 27.7284 [0.000] 27.7284 [0.000] 29.6369 [0.000] 29.6397 [0.000] -[kpt 13 -1 4] 962.5617 [0.000] 1287.1960 [0.000] 1322.7675 [0.000] 1499.0923 [0.000] +[kpt 13 -1 0] -59.3958 [1.000] -59.3957 [1.000] -26.0965 [1.000] -26.0949 [1.000] -25.7596 [1.000] +[kpt 13 -1 1] -25.7594 [1.000] -25.6043 [1.000] -25.6042 [1.000] 17.9547 [1.000] 17.9552 [1.000] +[kpt 13 -1 2] 23.3488 [1.000] 23.3491 [1.000] 25.9477 [0.000] 25.9500 [0.000] 26.4010 [0.000] +[kpt 13 -1 3] 26.4017 [0.000] 27.7284 [0.000] 27.7284 [0.000] 29.6367 [0.000] 29.6395 [0.000] +[kpt 13 -1 4] 962.5426 [0.000] 1287.1661 [0.000] 1322.7367 [0.000] 1499.0561 [0.000] @@ -586,19 +586,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.000000 0.500000 0 ------------- SPIN UP --------------- -[kpt 14 -1 0] -63.0945 [1.000] -63.0945 [1.000] -29.6591 [1.000] -29.6573 [1.000] -29.3452 [1.000] -[kpt 14 -1 1] -29.3451 [1.000] -29.1839 [1.000] -29.1838 [1.000] 16.2260 [1.000] 16.2267 [1.000] -[kpt 14 -1 2] 20.1725 [1.000] 20.1726 [1.000] 23.0491 [1.000] 23.0498 [1.000] 23.3663 [1.000] -[kpt 14 -1 3] 23.3665 [1.000] 24.5842 [1.000] 24.5843 [1.000] 29.2422 [0.000] 29.2422 [0.000] -[kpt 14 -1 4] 1074.0559 [0.000] 1230.8901 [0.000] 1365.1985 [0.000] 1735.2509 [0.000] +[kpt 14 -1 0] -63.0945 [1.000] -63.0945 [1.000] -29.6592 [1.000] -29.6574 [1.000] -29.3452 [1.000] +[kpt 14 -1 1] -29.3451 [1.000] -29.1839 [1.000] -29.1839 [1.000] 16.2258 [1.000] 16.2265 [1.000] +[kpt 14 -1 2] 20.1725 [1.000] 20.1726 [1.000] 23.0492 [1.000] 23.0499 [1.000] 23.3664 [1.000] +[kpt 14 -1 3] 23.3665 [1.000] 24.5842 [1.000] 24.5842 [1.000] 29.2419 [0.000] 29.2419 [0.000] +[kpt 14 -1 4] 1074.0268 [0.000] 1230.8619 [0.000] 1365.1660 [0.000] 1735.2083 [0.000] ------------ SPIN DOWN -------------- -[kpt 14 -1 0] -59.4007 [1.000] -59.4007 [1.000] -26.0935 [1.000] -26.0909 [1.000] -25.7578 [1.000] -[kpt 14 -1 1] -25.7577 [1.000] -25.5866 [1.000] -25.5865 [1.000] 18.1494 [1.000] 18.1502 [1.000] +[kpt 14 -1 0] -59.4008 [1.000] -59.4007 [1.000] -26.0936 [1.000] -26.0910 [1.000] -25.7579 [1.000] +[kpt 14 -1 1] -25.7578 [1.000] -25.5866 [1.000] -25.5865 [1.000] 18.1491 [1.000] 18.1499 [1.000] [kpt 14 -1 2] 23.1583 [1.000] 23.1584 [1.000] 26.2156 [0.000] 26.2166 [0.000] 26.5811 [0.000] -[kpt 14 -1 3] 26.5814 [0.000] 27.8878 [0.000] 27.8879 [0.000] 31.8866 [0.000] 31.8866 [0.000] -[kpt 14 -1 4] 1075.3056 [0.000] 1232.1411 [0.000] 1366.5131 [0.000] 1736.4892 [0.000] +[kpt 14 -1 3] 26.5814 [0.000] 27.8878 [0.000] 27.8878 [0.000] 31.8863 [0.000] 31.8863 [0.000] +[kpt 14 -1 4] 1075.2765 [0.000] 1232.1129 [0.000] 1366.4805 [0.000] 1736.4466 [0.000] @@ -608,19 +608,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 15 -1 0] -63.1675 [1.000] -63.0456 [1.000] -29.5341 [1.000] -29.5340 [1.000] -29.4565 [1.000] -[kpt 15 -1 1] -29.3184 [1.000] -29.1980 [1.000] -29.1979 [1.000] 10.4629 [1.000] 19.6372 [1.000] -[kpt 15 -1 2] 19.6383 [1.000] 21.1836 [1.000] 21.1837 [1.000] 22.1247 [1.000] 22.7223 [1.000] -[kpt 15 -1 3] 23.0851 [1.000] 23.0857 [1.000] 24.0875 [1.000] 24.0876 [1.000] 33.3460 [0.000] -[kpt 15 -1 4] 998.5609 [0.000] 1127.1807 [0.000] 1235.2765 [0.000] 1308.4151 [0.000] +[kpt 15 -1 0] -63.1676 [1.000] -63.0456 [1.000] -29.5341 [1.000] -29.5341 [1.000] -29.4565 [1.000] +[kpt 15 -1 1] -29.3185 [1.000] -29.1980 [1.000] -29.1980 [1.000] 10.4629 [1.000] 19.6372 [1.000] +[kpt 15 -1 2] 19.6384 [1.000] 21.1836 [1.000] 21.1837 [1.000] 22.1247 [1.000] 22.7223 [1.000] +[kpt 15 -1 3] 23.0852 [1.000] 23.0857 [1.000] 24.0875 [1.000] 24.0876 [1.000] 33.3445 [0.000] +[kpt 15 -1 4] 998.5367 [0.000] 1127.1584 [0.000] 1235.2491 [0.000] 1308.3833 [0.000] ------------ SPIN DOWN -------------- -[kpt 15 -1 0] -59.4784 [1.000] -59.3509 [1.000] -25.9596 [1.000] -25.9595 [1.000] -25.8838 [1.000] -[kpt 15 -1 1] -25.7390 [1.000] -25.6016 [1.000] -25.6015 [1.000] 11.7055 [1.000] 22.5628 [1.000] -[kpt 15 -1 2] 22.5643 [1.000] 24.2457 [1.000] 24.2458 [1.000] 25.2520 [0.000] 25.7563 [0.000] -[kpt 15 -1 3] 26.2749 [0.000] 26.2757 [0.000] 27.3549 [0.000] 27.3550 [0.000] 35.0265 [0.000] -[kpt 15 -1 4] 999.9720 [0.000] 1128.5507 [0.000] 1236.6183 [0.000] 1309.7233 [0.000] +[kpt 15 -1 0] -59.4784 [1.000] -59.3510 [1.000] -25.9596 [1.000] -25.9595 [1.000] -25.8838 [1.000] +[kpt 15 -1 1] -25.7390 [1.000] -25.6016 [1.000] -25.6015 [1.000] 11.7054 [1.000] 22.5628 [1.000] +[kpt 15 -1 2] 22.5644 [1.000] 24.2457 [1.000] 24.2458 [1.000] 25.2520 [0.000] 25.7565 [0.000] +[kpt 15 -1 3] 26.2749 [0.000] 26.2757 [0.000] 27.3549 [0.000] 27.3549 [0.000] 35.0252 [0.000] +[kpt 15 -1 4] 999.9478 [0.000] 1128.5284 [0.000] 1236.5908 [0.000] 1309.6915 [0.000] @@ -630,19 +630,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 16 -1 0] -63.1464 [1.000] -63.0529 [1.000] -29.5687 [1.000] -29.4954 [1.000] -29.4098 [1.000] -[kpt 16 -1 1] -29.3991 [1.000] -29.2369 [1.000] -29.2026 [1.000] 11.4844 [1.000] 19.8183 [1.000] -[kpt 16 -1 2] 19.9983 [1.000] 21.0275 [1.000] 21.1859 [1.000] 21.8681 [1.000] 22.6670 [1.000] -[kpt 16 -1 3] 22.8204 [1.000] 23.2732 [1.000] 23.5448 [1.000] 24.0571 [1.000] 29.9269 [0.000] -[kpt 16 -1 4] 1064.6874 [0.000] 1205.4269 [0.000] 1398.9991 [0.000] 1422.7105 [0.000] +[kpt 16 -1 0] -63.1464 [1.000] -63.0530 [1.000] -29.5688 [1.000] -29.4954 [1.000] -29.4098 [1.000] +[kpt 16 -1 1] -29.3992 [1.000] -29.2370 [1.000] -29.2026 [1.000] 11.4843 [1.000] 19.8182 [1.000] +[kpt 16 -1 2] 19.9983 [1.000] 21.0275 [1.000] 21.1859 [1.000] 21.8682 [1.000] 22.6670 [1.000] +[kpt 16 -1 3] 22.8204 [1.000] 23.2732 [1.000] 23.5447 [1.000] 24.0571 [1.000] 29.9259 [0.000] +[kpt 16 -1 4] 1064.6667 [0.000] 1205.4077 [0.000] 1398.9671 [0.000] 1422.6789 [0.000] ------------ SPIN DOWN -------------- [kpt 16 -1 0] -59.4541 [1.000] -59.3564 [1.000] -26.0016 [1.000] -25.9191 [1.000] -25.8426 [1.000] -[kpt 16 -1 1] -25.8217 [1.000] -25.6434 [1.000] -25.6067 [1.000] 12.7488 [1.000] 22.5079 [1.000] -[kpt 16 -1 2] 22.9518 [1.000] 24.0749 [1.000] 24.2452 [1.000] 24.8317 [0.989] 25.8271 [0.000] -[kpt 16 -1 3] 25.9912 [0.000] 26.4758 [0.000] 26.7728 [0.000] 27.2918 [0.000] 31.9377 [0.000] -[kpt 16 -1 4] 1066.1318 [0.000] 1206.7487 [0.000] 1400.3192 [0.000] 1424.0080 [0.000] +[kpt 16 -1 1] -25.8217 [1.000] -25.6434 [1.000] -25.6068 [1.000] 12.7487 [1.000] 22.5078 [1.000] +[kpt 16 -1 2] 22.9518 [1.000] 24.0749 [1.000] 24.2452 [1.000] 24.8319 [0.988] 25.8270 [0.000] +[kpt 16 -1 3] 25.9912 [0.000] 26.4758 [0.000] 26.7727 [0.000] 27.2918 [0.000] 31.9368 [0.000] +[kpt 16 -1 4] 1066.1111 [0.000] 1206.7295 [0.000] 1400.2872 [0.000] 1423.9764 [0.000] @@ -652,19 +652,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 17 -1 0] -63.1172 [1.000] -63.0653 [1.000] -29.5916 [1.000] -29.5048 [1.000] -29.4352 [1.000] -[kpt 17 -1 1] -29.3364 [1.000] -29.2953 [1.000] -29.2312 [1.000] 13.1501 [1.000] 18.0804 [1.000] +[kpt 17 -1 0] -63.1173 [1.000] -63.0654 [1.000] -29.5916 [1.000] -29.5048 [1.000] -29.4352 [1.000] +[kpt 17 -1 1] -29.3364 [1.000] -29.2953 [1.000] -29.2312 [1.000] 13.1499 [1.000] 18.0801 [1.000] [kpt 17 -1 2] 20.5007 [1.000] 21.1372 [1.000] 21.1813 [1.000] 21.8512 [1.000] 22.5146 [1.000] -[kpt 17 -1 3] 22.9196 [1.000] 23.2362 [1.000] 23.5271 [1.000] 23.6911 [1.000] 26.1120 [0.000] -[kpt 17 -1 4] 1191.5940 [0.000] 1358.3824 [0.000] 1515.6171 [0.000] 1718.4648 [0.000] +[kpt 17 -1 3] 22.9196 [1.000] 23.2362 [1.000] 23.5271 [1.000] 23.6911 [1.000] 26.1117 [0.000] +[kpt 17 -1 4] 1191.5665 [0.000] 1358.3520 [0.000] 1515.5795 [0.000] 1718.4210 [0.000] ------------ SPIN DOWN -------------- -[kpt 17 -1 0] -59.4210 [1.000] -59.3661 [1.000] -26.0364 [1.000] -25.9495 [1.000] -25.8550 [1.000] -[kpt 17 -1 1] -25.7527 [1.000] -25.7057 [1.000] -25.6379 [1.000] 14.4658 [1.000] 19.9818 [1.000] -[kpt 17 -1 2] 23.4931 [1.000] 24.1812 [1.000] 24.2349 [1.000] 24.9555 [0.476] 25.6646 [0.000] -[kpt 17 -1 3] 26.1026 [0.000] 26.4397 [0.000] 26.7100 [0.000] 26.8383 [0.000] 28.8322 [0.000] -[kpt 17 -1 4] 1192.8655 [0.000] 1359.6511 [0.000] 1516.8897 [0.000] 1719.6613 [0.000] +[kpt 17 -1 0] -59.4211 [1.000] -59.3661 [1.000] -26.0365 [1.000] -25.9496 [1.000] -25.8550 [1.000] +[kpt 17 -1 1] -25.7527 [1.000] -25.7058 [1.000] -25.6380 [1.000] 14.4656 [1.000] 19.9814 [1.000] +[kpt 17 -1 2] 23.4932 [1.000] 24.1812 [1.000] 24.2349 [1.000] 24.9555 [0.476] 25.6646 [0.000] +[kpt 17 -1 3] 26.1026 [0.000] 26.4397 [0.000] 26.7101 [0.000] 26.8384 [0.000] 28.8321 [0.000] +[kpt 17 -1 4] 1192.8380 [0.000] 1359.6206 [0.000] 1516.8521 [0.000] 1719.6175 [0.000] @@ -674,19 +674,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 18]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 18 -1 0] -63.0877 [1.000] -63.0877 [1.000] -29.5722 [1.000] -29.5720 [1.000] -29.3654 [1.000] -[kpt 18 -1 1] -29.3650 [1.000] -29.2780 [1.000] -29.2780 [1.000] 15.4367 [1.000] 15.4371 [1.000] +[kpt 18 -1 0] -63.0878 [1.000] -63.0878 [1.000] -29.5723 [1.000] -29.5720 [1.000] -29.3655 [1.000] +[kpt 18 -1 1] -29.3651 [1.000] -29.2781 [1.000] -29.2780 [1.000] 15.4364 [1.000] 15.4369 [1.000] [kpt 18 -1 2] 20.9740 [1.000] 20.9750 [1.000] 21.5416 [1.000] 21.5419 [1.000] 22.4942 [1.000] -[kpt 18 -1 3] 22.4953 [1.000] 23.4351 [1.000] 23.4354 [1.000] 24.3065 [1.000] 24.3067 [1.000] -[kpt 18 -1 4] 1077.7365 [0.000] 1295.8067 [0.000] 1452.3684 [0.000] 1598.7866 [0.000] +[kpt 18 -1 3] 22.4953 [1.000] 23.4352 [1.000] 23.4354 [1.000] 24.3065 [1.000] 24.3067 [1.000] +[kpt 18 -1 4] 1077.7093 [0.000] 1295.7738 [0.000] 1452.3355 [0.000] 1598.7491 [0.000] ------------ SPIN DOWN -------------- -[kpt 18 -1 0] -59.3886 [1.000] -59.3885 [1.000] -26.0224 [1.000] -26.0220 [1.000] -25.7809 [1.000] -[kpt 18 -1 1] -25.7802 [1.000] -25.6890 [1.000] -25.6888 [1.000] 16.8958 [1.000] 16.8963 [1.000] -[kpt 18 -1 2] 24.0050 [1.000] 24.0063 [1.000] 24.6030 [1.000] 24.6033 [1.000] 25.6453 [0.000] -[kpt 18 -1 3] 25.6468 [0.000] 26.6225 [0.000] 26.6229 [0.000] 27.4173 [0.000] 27.4175 [0.000] -[kpt 18 -1 4] 1079.1079 [0.000] 1297.0537 [0.000] 1453.6841 [0.000] 1600.1437 [0.000] +[kpt 18 -1 0] -59.3887 [1.000] -59.3886 [1.000] -26.0224 [1.000] -26.0220 [1.000] -25.7809 [1.000] +[kpt 18 -1 1] -25.7803 [1.000] -25.6890 [1.000] -25.6889 [1.000] 16.8956 [1.000] 16.8961 [1.000] +[kpt 18 -1 2] 24.0050 [1.000] 24.0064 [1.000] 24.6029 [1.000] 24.6032 [1.000] 25.6453 [0.000] +[kpt 18 -1 3] 25.6468 [0.000] 26.6225 [0.000] 26.6230 [0.000] 27.4173 [0.000] 27.4175 [0.000] +[kpt 18 -1 4] 1079.0807 [0.000] 1297.0208 [0.000] 1453.6513 [0.000] 1600.1063 [0.000] @@ -696,19 +696,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 19]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 19 -1 0] -63.1299 [1.000] -63.0638 [1.000] -29.5799 [1.000] -29.4954 [1.000] -29.4826 [1.000] -[kpt 19 -1 1] -29.3386 [1.000] -29.2585 [1.000] -29.1997 [1.000] 12.4891 [1.000] 19.4412 [1.000] -[kpt 19 -1 2] 20.7456 [1.000] 20.9543 [1.000] 21.1510 [1.000] 21.1651 [1.000] 22.9631 [1.000] -[kpt 19 -1 3] 23.1303 [1.000] 23.2232 [1.000] 23.3366 [1.000] 24.2030 [1.000] 30.1942 [0.000] -[kpt 19 -1 4] 1002.6849 [0.000] 1341.8661 [0.000] 1418.8842 [0.000] 1614.8657 [0.000] +[kpt 19 -1 0] -63.1299 [1.000] -63.0639 [1.000] -29.5800 [1.000] -29.4954 [1.000] -29.4826 [1.000] +[kpt 19 -1 1] -29.3387 [1.000] -29.2586 [1.000] -29.1998 [1.000] 12.4890 [1.000] 19.4412 [1.000] +[kpt 19 -1 2] 20.7456 [1.000] 20.9543 [1.000] 21.1510 [1.000] 21.1652 [1.000] 22.9632 [1.000] +[kpt 19 -1 3] 23.1303 [1.000] 23.2232 [1.000] 23.3365 [1.000] 24.2030 [1.000] 30.1932 [0.000] +[kpt 19 -1 4] 1002.6634 [0.000] 1341.8361 [0.000] 1418.8499 [0.000] 1614.8266 [0.000] ------------ SPIN DOWN -------------- -[kpt 19 -1 0] -59.4352 [1.000] -59.3687 [1.000] -26.0091 [1.000] -25.9379 [1.000] -25.9068 [1.000] -[kpt 19 -1 1] -25.7566 [1.000] -25.6663 [1.000] -25.6035 [1.000] 13.7818 [1.000] 21.9772 [1.000] -[kpt 19 -1 2] 23.7743 [1.000] 23.9827 [1.000] 24.1341 [1.000] 24.1924 [1.000] 26.1448 [0.000] -[kpt 19 -1 3] 26.2839 [0.000] 26.4253 [0.000] 26.5293 [0.000] 27.4789 [0.000] 32.3367 [0.000] -[kpt 19 -1 4] 1003.9900 [0.000] 1343.2230 [0.000] 1420.2168 [0.000] 1616.2030 [0.000] +[kpt 19 -1 0] -59.4353 [1.000] -59.3687 [1.000] -26.0092 [1.000] -25.9380 [1.000] -25.9068 [1.000] +[kpt 19 -1 1] -25.7566 [1.000] -25.6664 [1.000] -25.6036 [1.000] 13.7817 [1.000] 21.9772 [1.000] +[kpt 19 -1 2] 23.7742 [1.000] 23.9827 [1.000] 24.1342 [1.000] 24.1924 [1.000] 26.1448 [0.000] +[kpt 19 -1 3] 26.2839 [0.000] 26.4254 [0.000] 26.5292 [0.000] 27.4788 [0.000] 32.3359 [0.000] +[kpt 19 -1 4] 1003.9686 [0.000] 1343.1930 [0.000] 1420.1825 [0.000] 1616.1639 [0.000] @@ -718,19 +718,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 20]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 20 -1 0] -63.1081 [1.000] -63.0743 [1.000] -29.6089 [1.000] -29.5750 [1.000] -29.4308 [1.000] -[kpt 20 -1 1] -29.3061 [1.000] -29.2821 [1.000] -29.2095 [1.000] 14.1060 [1.000] 18.1115 [1.000] -[kpt 20 -1 2] 20.6519 [1.000] 20.9574 [1.000] 21.3799 [1.000] 21.7037 [1.000] 22.8205 [1.000] -[kpt 20 -1 3] 22.8756 [1.000] 23.3635 [1.000] 24.0452 [1.000] 24.0897 [1.000] 27.8971 [0.000] -[kpt 20 -1 4] 987.4428 [0.000] 1381.8593 [0.000] 1442.1205 [0.000] 1619.8210 [0.000] +[kpt 20 -1 0] -63.1082 [1.000] -63.0744 [1.000] -29.6089 [1.000] -29.5751 [1.000] -29.4309 [1.000] +[kpt 20 -1 1] -29.3061 [1.000] -29.2822 [1.000] -29.2095 [1.000] 14.1058 [1.000] 18.1113 [1.000] +[kpt 20 -1 2] 20.6518 [1.000] 20.9574 [1.000] 21.3799 [1.000] 21.7036 [1.000] 22.8206 [1.000] +[kpt 20 -1 3] 22.8756 [1.000] 23.3636 [1.000] 24.0452 [1.000] 24.0897 [1.000] 27.8967 [0.000] +[kpt 20 -1 4] 987.4270 [0.000] 1381.8317 [0.000] 1442.0865 [0.000] 1619.7832 [0.000] ------------ SPIN DOWN -------------- -[kpt 20 -1 0] -59.4110 [1.000] -59.3779 [1.000] -26.0463 [1.000] -26.0248 [1.000] -25.8512 [1.000] -[kpt 20 -1 1] -25.7171 [1.000] -25.6943 [1.000] -25.6142 [1.000] 15.4800 [1.000] 20.1985 [1.000] +[kpt 20 -1 0] -59.4110 [1.000] -59.3780 [1.000] -26.0464 [1.000] -26.0249 [1.000] -25.8512 [1.000] +[kpt 20 -1 1] -25.7172 [1.000] -25.6944 [1.000] -25.6143 [1.000] 15.4799 [1.000] 20.1983 [1.000] [kpt 20 -1 2] 23.6709 [1.000] 23.9831 [1.000] 24.3959 [1.000] 24.7764 [0.998] 25.9636 [0.000] -[kpt 20 -1 3] 26.0533 [0.000] 26.5696 [0.000] 27.2794 [0.000] 27.2895 [0.000] 30.4404 [0.000] -[kpt 20 -1 4] 988.8698 [0.000] 1383.0859 [0.000] 1443.3885 [0.000] 1621.1175 [0.000] +[kpt 20 -1 3] 26.0533 [0.000] 26.5697 [0.000] 27.2794 [0.000] 27.2895 [0.000] 30.4400 [0.000] +[kpt 20 -1 4] 988.8539 [0.000] 1383.0582 [0.000] 1443.3545 [0.000] 1621.0798 [0.000] @@ -740,19 +740,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 21]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 21 -1 0] -63.0880 [1.000] -63.0879 [1.000] -29.6172 [1.000] -29.6165 [1.000] -29.3671 [1.000] -[kpt 21 -1 1] -29.3671 [1.000] -29.2376 [1.000] -29.2375 [1.000] 16.1595 [1.000] 16.1602 [1.000] +[kpt 21 -1 0] -63.0881 [1.000] -63.0880 [1.000] -29.6172 [1.000] -29.6165 [1.000] -29.3671 [1.000] +[kpt 21 -1 1] -29.3671 [1.000] -29.2376 [1.000] -29.2375 [1.000] 16.1593 [1.000] 16.1599 [1.000] [kpt 21 -1 2] 20.7954 [1.000] 20.7961 [1.000] 21.7094 [1.000] 21.7109 [1.000] 22.8927 [1.000] -[kpt 21 -1 3] 22.8936 [1.000] 23.5777 [1.000] 23.5780 [1.000] 25.2734 [0.000] 25.2741 [0.000] -[kpt 21 -1 4] 1063.4763 [0.000] 1160.5149 [0.000] 1233.4200 [0.000] 1303.7516 [0.000] +[kpt 21 -1 3] 22.8936 [1.000] 23.5778 [1.000] 23.5780 [1.000] 25.2733 [0.000] 25.2740 [0.000] +[kpt 21 -1 4] 1063.4539 [0.000] 1160.4936 [0.000] 1233.3901 [0.000] 1303.7190 [0.000] ------------ SPIN DOWN -------------- -[kpt 21 -1 0] -59.3900 [1.000] -59.3899 [1.000] -26.0657 [1.000] -26.0647 [1.000] -25.7826 [1.000] -[kpt 21 -1 1] -25.7825 [1.000] -25.6451 [1.000] -25.6449 [1.000] 17.7729 [1.000] 17.7737 [1.000] +[kpt 21 -1 0] -59.3901 [1.000] -59.3899 [1.000] -26.0658 [1.000] -26.0648 [1.000] -25.7826 [1.000] +[kpt 21 -1 1] -25.7826 [1.000] -25.6452 [1.000] -25.6450 [1.000] 17.7726 [1.000] 17.7735 [1.000] [kpt 21 -1 2] 23.8227 [1.000] 23.8236 [1.000] 24.7204 [1.000] 24.7222 [1.000] 26.0724 [0.000] -[kpt 21 -1 3] 26.0736 [0.000] 26.7526 [0.000] 26.7529 [0.000] 28.3224 [0.000] 28.3230 [0.000] -[kpt 21 -1 4] 1064.8224 [0.000] 1161.8990 [0.000] 1234.6996 [0.000] 1305.0206 [0.000] +[kpt 21 -1 3] 26.0736 [0.000] 26.7526 [0.000] 26.7530 [0.000] 28.3223 [0.000] 28.3229 [0.000] +[kpt 21 -1 4] 1064.8000 [0.000] 1161.8777 [0.000] 1234.6697 [0.000] 1304.9880 [0.000] @@ -762,19 +762,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 22]: 0.125000 0.375000 0 ------------- SPIN UP --------------- -[kpt 22 -1 0] -63.0980 [1.000] -63.0851 [1.000] -29.6293 [1.000] -29.6231 [1.000] -29.4006 [1.000] -[kpt 22 -1 1] -29.3281 [1.000] -29.2386 [1.000] -29.2014 [1.000] 15.4283 [1.000] 17.5069 [1.000] -[kpt 22 -1 2] 20.3557 [1.000] 20.6800 [1.000] 22.3906 [1.000] 22.5460 [1.000] 22.8405 [1.000] -[kpt 22 -1 3] 23.1241 [1.000] 23.3308 [1.000] 24.2700 [1.000] 25.0232 [0.070] 29.3396 [0.000] -[kpt 22 -1 4] 1297.3113 [0.000] 1439.5470 [0.000] 1589.8019 [0.000] 1686.1764 [0.000] +[kpt 22 -1 0] -63.0980 [1.000] -63.0852 [1.000] -29.6293 [1.000] -29.6232 [1.000] -29.4007 [1.000] +[kpt 22 -1 1] -29.3281 [1.000] -29.2386 [1.000] -29.2015 [1.000] 15.4281 [1.000] 17.5068 [1.000] +[kpt 22 -1 2] 20.3556 [1.000] 20.6800 [1.000] 22.3906 [1.000] 22.5461 [1.000] 22.8405 [1.000] +[kpt 22 -1 3] 23.1241 [1.000] 23.3308 [1.000] 24.2700 [1.000] 25.0231 [0.070] 29.3391 [0.000] +[kpt 22 -1 4] 1297.2834 [0.000] 1439.5101 [0.000] 1589.7656 [0.000] 1686.1323 [0.000] ------------ SPIN DOWN -------------- -[kpt 22 -1 0] -59.4008 [1.000] -59.3910 [1.000] -26.0786 [1.000] -26.0552 [1.000] -25.8191 [1.000] -[kpt 22 -1 1] -25.7404 [1.000] -25.6466 [1.000] -25.6055 [1.000] 16.9848 [1.000] 19.6023 [1.000] -[kpt 22 -1 2] 23.3547 [1.000] 23.7003 [1.000] 25.3590 [0.000] 25.6976 [0.000] 25.9784 [0.000] -[kpt 22 -1 3] 26.3190 [0.000] 26.5424 [0.000] 27.5509 [0.000] 28.1578 [0.000] 31.8289 [0.000] -[kpt 22 -1 4] 1298.6029 [0.000] 1440.8834 [0.000] 1591.2063 [0.000] 1687.5625 [0.000] +[kpt 22 -1 0] -59.4008 [1.000] -59.3911 [1.000] -26.0787 [1.000] -26.0552 [1.000] -25.8192 [1.000] +[kpt 22 -1 1] -25.7405 [1.000] -25.6467 [1.000] -25.6055 [1.000] 16.9846 [1.000] 19.6021 [1.000] +[kpt 22 -1 2] 23.3547 [1.000] 23.7003 [1.000] 25.3590 [0.000] 25.6976 [0.000] 25.9785 [0.000] +[kpt 22 -1 3] 26.3190 [0.000] 26.5424 [0.000] 27.5508 [0.000] 28.1577 [0.000] 31.8285 [0.000] +[kpt 22 -1 4] 1298.5751 [0.000] 1440.8465 [0.000] 1591.1700 [0.000] 1687.5184 [0.000] @@ -784,19 +784,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 23]: 0.125000 0.375000 0 ------------- SPIN UP --------------- -[kpt 23 -1 0] -63.0913 [1.000] -63.0912 [1.000] -29.6414 [1.000] -29.6398 [1.000] -29.3620 [1.000] -[kpt 23 -1 1] -29.3616 [1.000] -29.2112 [1.000] -29.2110 [1.000] 16.6241 [1.000] 16.6250 [1.000] -[kpt 23 -1 2] 20.3711 [1.000] 20.3717 [1.000] 22.8464 [1.000] 22.8468 [1.000] 23.1742 [1.000] -[kpt 23 -1 3] 23.1754 [1.000] 23.9521 [1.000] 23.9531 [1.000] 27.2692 [0.000] 27.2720 [0.000] -[kpt 23 -1 4] 958.9280 [0.000] 1054.7531 [0.000] 1203.9520 [0.000] 1461.7555 [0.000] +[kpt 23 -1 0] -63.0914 [1.000] -63.0913 [1.000] -29.6414 [1.000] -29.6398 [1.000] -29.3621 [1.000] +[kpt 23 -1 1] -29.3616 [1.000] -29.2112 [1.000] -29.2111 [1.000] 16.6239 [1.000] 16.6248 [1.000] +[kpt 23 -1 2] 20.3710 [1.000] 20.3717 [1.000] 22.8464 [1.000] 22.8468 [1.000] 23.1742 [1.000] +[kpt 23 -1 3] 23.1754 [1.000] 23.9521 [1.000] 23.9531 [1.000] 27.2689 [0.000] 27.2717 [0.000] +[kpt 23 -1 4] 958.9070 [0.000] 1054.7296 [0.000] 1203.9271 [0.000] 1461.7173 [0.000] ------------ SPIN DOWN -------------- -[kpt 23 -1 0] -59.3960 [1.000] -59.3959 [1.000] -26.0819 [1.000] -26.0796 [1.000] -25.7772 [1.000] -[kpt 23 -1 1] -25.7765 [1.000] -25.6163 [1.000] -25.6161 [1.000] 18.4967 [1.000] 18.4979 [1.000] -[kpt 23 -1 2] 23.3699 [1.000] 23.3708 [1.000] 25.9705 [0.000] 25.9710 [0.000] 26.3744 [0.000] -[kpt 23 -1 3] 26.3759 [0.000] 27.1694 [0.000] 27.1709 [0.000] 30.0071 [0.000] 30.0096 [0.000] -[kpt 23 -1 4] 960.1859 [0.000] 1056.0126 [0.000] 1205.2807 [0.000] 1463.0239 [0.000] +[kpt 23 -1 0] -59.3961 [1.000] -59.3959 [1.000] -26.0819 [1.000] -26.0796 [1.000] -25.7772 [1.000] +[kpt 23 -1 1] -25.7766 [1.000] -25.6163 [1.000] -25.6162 [1.000] 18.4966 [1.000] 18.4977 [1.000] +[kpt 23 -1 2] 23.3699 [1.000] 23.3707 [1.000] 25.9705 [0.000] 25.9710 [0.000] 26.3744 [0.000] +[kpt 23 -1 3] 26.3760 [0.000] 27.1694 [0.000] 27.1709 [0.000] 30.0069 [0.000] 30.0094 [0.000] +[kpt 23 -1 4] 960.1649 [0.000] 1055.9891 [0.000] 1205.2558 [0.000] 1462.9857 [0.000] @@ -806,19 +806,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 24]: 0.125000 0.500000 0 ------------- SPIN UP --------------- -[kpt 24 -1 0] -63.0944 [1.000] -63.0943 [1.000] -29.6431 [1.000] -29.6404 [1.000] -29.3586 [1.000] -[kpt 24 -1 1] -29.3586 [1.000] -29.2022 [1.000] -29.2021 [1.000] 16.7272 [1.000] 16.7275 [1.000] -[kpt 24 -1 2] 20.2029 [1.000] 20.2032 [1.000] 23.1003 [1.000] 23.1006 [1.000] 23.3719 [1.000] -[kpt 24 -1 3] 23.3721 [1.000] 24.2116 [1.000] 24.2129 [1.000] 29.2307 [0.000] 29.2308 [0.000] -[kpt 24 -1 4] 906.7157 [0.000] 1125.2436 [0.000] 1301.7640 [0.000] 1491.7441 [0.000] +[kpt 24 -1 0] -63.0944 [1.000] -63.0944 [1.000] -29.6432 [1.000] -29.6404 [1.000] -29.3587 [1.000] +[kpt 24 -1 1] -29.3586 [1.000] -29.2023 [1.000] -29.2022 [1.000] 16.7270 [1.000] 16.7273 [1.000] +[kpt 24 -1 2] 20.2029 [1.000] 20.2032 [1.000] 23.1004 [1.000] 23.1007 [1.000] 23.3720 [1.000] +[kpt 24 -1 3] 23.3722 [1.000] 24.2116 [1.000] 24.2129 [1.000] 29.2303 [0.000] 29.2304 [0.000] +[kpt 24 -1 4] 906.6957 [0.000] 1125.2208 [0.000] 1301.7348 [0.000] 1491.7072 [0.000] ------------ SPIN DOWN -------------- -[kpt 24 -1 0] -59.4009 [1.000] -59.4009 [1.000] -26.0772 [1.000] -26.0734 [1.000] -25.7734 [1.000] -[kpt 24 -1 1] -25.7733 [1.000] -25.6064 [1.000] -25.6063 [1.000] 18.7111 [1.000] 18.7115 [1.000] -[kpt 24 -1 2] 23.1904 [1.000] 23.1908 [1.000] 26.2736 [0.000] 26.2740 [0.000] 26.5872 [0.000] -[kpt 24 -1 3] 26.5875 [0.000] 27.4877 [0.000] 27.4893 [0.000] 31.8122 [0.000] 31.8122 [0.000] -[kpt 24 -1 4] 907.9962 [0.000] 1126.5548 [0.000] 1303.0244 [0.000] 1493.0139 [0.000] +[kpt 24 -1 0] -59.4010 [1.000] -59.4009 [1.000] -26.0773 [1.000] -26.0734 [1.000] -25.7734 [1.000] +[kpt 24 -1 1] -25.7734 [1.000] -25.6065 [1.000] -25.6063 [1.000] 18.7110 [1.000] 18.7113 [1.000] +[kpt 24 -1 2] 23.1904 [1.000] 23.1908 [1.000] 26.2736 [0.000] 26.2741 [0.000] 26.5872 [0.000] +[kpt 24 -1 3] 26.5875 [0.000] 27.4876 [0.000] 27.4892 [0.000] 31.8119 [0.000] 31.8120 [0.000] +[kpt 24 -1 4] 907.9762 [0.000] 1126.5320 [0.000] 1302.9952 [0.000] 1492.9770 [0.000] @@ -828,19 +828,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 25]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 25 -1 0] -63.1171 [1.000] -63.0733 [1.000] -29.5492 [1.000] -29.5358 [1.000] -29.5358 [1.000] -[kpt 25 -1 1] -29.2877 [1.000] -29.2440 [1.000] -29.2440 [1.000] 13.5453 [1.000] 19.6757 [1.000] -[kpt 25 -1 2] 20.7350 [1.000] 20.7351 [1.000] 21.0339 [1.000] 21.0349 [1.000] 23.1478 [1.000] -[kpt 25 -1 3] 23.1480 [1.000] 23.6940 [1.000] 23.6942 [1.000] 24.1041 [1.000] 30.4179 [0.000] -[kpt 25 -1 4] 1007.1106 [0.000] 1176.3256 [0.000] 1273.6866 [0.000] 1368.3831 [0.000] +[kpt 25 -1 0] -63.1171 [1.000] -63.0734 [1.000] -29.5492 [1.000] -29.5359 [1.000] -29.5358 [1.000] +[kpt 25 -1 1] -29.2877 [1.000] -29.2441 [1.000] -29.2440 [1.000] 13.5451 [1.000] 19.6757 [1.000] +[kpt 25 -1 2] 20.7350 [1.000] 20.7351 [1.000] 21.0339 [1.000] 21.0349 [1.000] 23.1479 [1.000] +[kpt 25 -1 3] 23.1480 [1.000] 23.6940 [1.000] 23.6942 [1.000] 24.1040 [1.000] 30.4170 [0.000] +[kpt 25 -1 4] 1007.0856 [0.000] 1176.2994 [0.000] 1273.6563 [0.000] 1368.3523 [0.000] ------------ SPIN DOWN -------------- -[kpt 25 -1 0] -59.4208 [1.000] -59.3801 [1.000] -25.9972 [1.000] -25.9627 [1.000] -25.9626 [1.000] -[kpt 25 -1 1] -25.6999 [1.000] -25.6512 [1.000] -25.6511 [1.000] 14.8684 [1.000] 22.1907 [1.000] -[kpt 25 -1 2] 23.7603 [1.000] 23.7604 [1.000] 24.0681 [1.000] 24.0694 [1.000] 26.3449 [0.000] -[kpt 25 -1 3] 26.3452 [0.000] 26.9331 [0.000] 26.9333 [0.000] 27.3090 [0.000] 32.4681 [0.000] -[kpt 25 -1 4] 1008.3361 [0.000] 1177.5971 [0.000] 1274.9489 [0.000] 1369.7293 [0.000] +[kpt 25 -1 0] -59.4208 [1.000] -59.3801 [1.000] -25.9972 [1.000] -25.9627 [1.000] -25.9627 [1.000] +[kpt 25 -1 1] -25.7000 [1.000] -25.6512 [1.000] -25.6511 [1.000] 14.8683 [1.000] 22.1906 [1.000] +[kpt 25 -1 2] 23.7603 [1.000] 23.7604 [1.000] 24.0682 [1.000] 24.0695 [1.000] 26.3449 [0.000] +[kpt 25 -1 3] 26.3452 [0.000] 26.9330 [0.000] 26.9333 [0.000] 27.3090 [0.000] 32.4674 [0.000] +[kpt 25 -1 4] 1008.3112 [0.000] 1177.5709 [0.000] 1274.9186 [0.000] 1369.6985 [0.000] @@ -850,19 +850,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 26]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 26 -1 0] -63.1012 [1.000] -63.0813 [1.000] -29.5974 [1.000] -29.5815 [1.000] -29.4693 [1.000] -[kpt 26 -1 1] -29.3107 [1.000] -29.2524 [1.000] -29.2341 [1.000] 15.2435 [1.000] 18.6886 [1.000] +[kpt 26 -1 0] -63.1013 [1.000] -63.0814 [1.000] -29.5975 [1.000] -29.5816 [1.000] -29.4693 [1.000] +[kpt 26 -1 1] -29.3108 [1.000] -29.2525 [1.000] -29.2342 [1.000] 15.2433 [1.000] 18.6885 [1.000] [kpt 26 -1 2] 20.7270 [1.000] 20.7974 [1.000] 21.0584 [1.000] 21.7523 [1.000] 23.0485 [1.000] -[kpt 26 -1 3] 23.2139 [1.000] 23.3301 [1.000] 23.6540 [1.000] 24.9821 [0.255] 28.8650 [0.000] -[kpt 26 -1 4] 1185.3561 [0.000] 1317.4915 [0.000] 1441.7101 [0.000] 1516.1877 [0.000] +[kpt 26 -1 3] 23.2139 [1.000] 23.3302 [1.000] 23.6540 [1.000] 24.9821 [0.255] 28.8644 [0.000] +[kpt 26 -1 4] 1185.3283 [0.000] 1317.4650 [0.000] 1441.6814 [0.000] 1516.1539 [0.000] ------------ SPIN DOWN -------------- -[kpt 26 -1 0] -59.4037 [1.000] -59.3873 [1.000] -26.0481 [1.000] -26.0154 [1.000] -25.8922 [1.000] -[kpt 26 -1 1] -25.7227 [1.000] -25.6607 [1.000] -25.6405 [1.000] 16.6708 [1.000] 20.9615 [1.000] -[kpt 26 -1 2] 23.7270 [1.000] 23.8237 [1.000] 24.0968 [1.000] 24.8246 [0.991] 26.2391 [0.000] -[kpt 26 -1 3] 26.4181 [0.000] 26.5374 [0.000] 26.8387 [0.000] 28.1552 [0.000] 31.2126 [0.000] -[kpt 26 -1 4] 1186.5742 [0.000] 1318.8227 [0.000] 1443.0225 [0.000] 1517.3919 [0.000] +[kpt 26 -1 0] -59.4037 [1.000] -59.3874 [1.000] -26.0482 [1.000] -26.0154 [1.000] -25.8922 [1.000] +[kpt 26 -1 1] -25.7228 [1.000] -25.6607 [1.000] -25.6406 [1.000] 16.6706 [1.000] 20.9613 [1.000] +[kpt 26 -1 2] 23.7270 [1.000] 23.8237 [1.000] 24.0968 [1.000] 24.8246 [0.991] 26.2392 [0.000] +[kpt 26 -1 3] 26.4181 [0.000] 26.5374 [0.000] 26.8388 [0.000] 28.1551 [0.000] 31.2121 [0.000] +[kpt 26 -1 4] 1186.5463 [0.000] 1318.7963 [0.000] 1442.9938 [0.000] 1517.3581 [0.000] @@ -872,19 +872,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 27]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 27 -1 0] -63.0888 [1.000] -63.0886 [1.000] -29.6106 [1.000] -29.6100 [1.000] -29.3903 [1.000] -[kpt 27 -1 1] -29.3899 [1.000] -29.2354 [1.000] -29.2353 [1.000] 17.2103 [1.000] 17.2125 [1.000] -[kpt 27 -1 2] 20.9433 [1.000] 20.9442 [1.000] 21.3736 [1.000] 21.3749 [1.000] 23.0144 [1.000] -[kpt 27 -1 3] 23.0148 [1.000] 23.4256 [1.000] 23.4258 [1.000] 26.3557 [0.000] 26.3568 [0.000] -[kpt 27 -1 4] 951.3503 [0.000] 1206.4826 [0.000] 1288.0137 [0.000] 1562.1391 [0.000] +[kpt 27 -1 0] -63.0888 [1.000] -63.0887 [1.000] -29.6107 [1.000] -29.6100 [1.000] -29.3904 [1.000] +[kpt 27 -1 1] -29.3900 [1.000] -29.2355 [1.000] -29.2354 [1.000] 17.2100 [1.000] 17.2122 [1.000] +[kpt 27 -1 2] 20.9433 [1.000] 20.9442 [1.000] 21.3736 [1.000] 21.3748 [1.000] 23.0144 [1.000] +[kpt 27 -1 3] 23.0148 [1.000] 23.4256 [1.000] 23.4259 [1.000] 26.3556 [0.000] 26.3566 [0.000] +[kpt 27 -1 4] 951.3300 [0.000] 1206.4596 [0.000] 1287.9849 [0.000] 1562.0997 [0.000] ------------ SPIN DOWN -------------- -[kpt 27 -1 0] -59.3921 [1.000] -59.3919 [1.000] -26.0562 [1.000] -26.0553 [1.000] -25.8081 [1.000] -[kpt 27 -1 1] -25.8075 [1.000] -25.6419 [1.000] -25.6418 [1.000] 18.9775 [1.000] 18.9804 [1.000] +[kpt 27 -1 0] -59.3922 [1.000] -59.3919 [1.000] -26.0563 [1.000] -26.0553 [1.000] -25.8082 [1.000] +[kpt 27 -1 1] -25.8076 [1.000] -25.6420 [1.000] -25.6418 [1.000] 18.9773 [1.000] 18.9801 [1.000] [kpt 27 -1 2] 23.9763 [1.000] 23.9774 [1.000] 24.3447 [1.000] 24.3460 [1.000] 26.2033 [0.000] -[kpt 27 -1 3] 26.2039 [0.000] 26.6112 [0.000] 26.6116 [0.000] 29.2923 [0.000] 29.2931 [0.000] -[kpt 27 -1 4] 952.7157 [0.000] 1207.8031 [0.000] 1289.3381 [0.000] 1563.3936 [0.000] +[kpt 27 -1 3] 26.2039 [0.000] 26.6112 [0.000] 26.6116 [0.000] 29.2922 [0.000] 29.2930 [0.000] +[kpt 27 -1 4] 952.6954 [0.000] 1207.7801 [0.000] 1289.3093 [0.000] 1563.3541 [0.000] @@ -894,19 +894,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 28]: 0.250000 0.375000 0 ------------- SPIN UP --------------- -[kpt 28 -1 0] -63.0947 [1.000] -63.0894 [1.000] -29.6125 [1.000] -29.5752 [1.000] -29.4536 [1.000] -[kpt 28 -1 1] -29.3352 [1.000] -29.2513 [1.000] -29.2415 [1.000] 16.8445 [1.000] 18.5422 [1.000] -[kpt 28 -1 2] 20.4340 [1.000] 20.9557 [1.000] 21.3612 [1.000] 22.3458 [1.000] 23.1641 [1.000] -[kpt 28 -1 3] 23.1900 [1.000] 23.3317 [1.000] 23.7207 [1.000] 26.0612 [0.000] 29.5828 [0.000] -[kpt 28 -1 4] 1239.7667 [0.000] 1311.2634 [0.000] 1377.3233 [0.000] 1424.9801 [0.000] +[kpt 28 -1 0] -63.0948 [1.000] -63.0894 [1.000] -29.6125 [1.000] -29.5753 [1.000] -29.4537 [1.000] +[kpt 28 -1 1] -29.3353 [1.000] -29.2514 [1.000] -29.2415 [1.000] 16.8443 [1.000] 18.5421 [1.000] +[kpt 28 -1 2] 20.4340 [1.000] 20.9557 [1.000] 21.3611 [1.000] 22.3458 [1.000] 23.1641 [1.000] +[kpt 28 -1 3] 23.1900 [1.000] 23.3317 [1.000] 23.7207 [1.000] 26.0611 [0.000] 29.5822 [0.000] +[kpt 28 -1 4] 1239.7399 [0.000] 1311.2401 [0.000] 1377.2908 [0.000] 1424.9518 [0.000] ------------ SPIN DOWN -------------- -[kpt 28 -1 0] -59.3980 [1.000] -59.3972 [1.000] -26.0598 [1.000] -26.0049 [1.000] -25.8767 [1.000] -[kpt 28 -1 1] -25.7490 [1.000] -25.6593 [1.000] -25.6483 [1.000] 18.4808 [1.000] 20.8681 [1.000] -[kpt 28 -1 2] 23.4372 [1.000] 23.9825 [1.000] 24.3473 [1.000] 25.4825 [0.000] 26.3448 [0.000] -[kpt 28 -1 3] 26.3902 [0.000] 26.5435 [0.000] 26.9620 [0.000] 29.1000 [0.000] 31.8186 [0.000] -[kpt 28 -1 4] 1241.0006 [0.000] 1312.5697 [0.000] 1378.5616 [0.000] 1426.3049 [0.000] +[kpt 28 -1 0] -59.3980 [1.000] -59.3973 [1.000] -26.0599 [1.000] -26.0050 [1.000] -25.8768 [1.000] +[kpt 28 -1 1] -25.7490 [1.000] -25.6593 [1.000] -25.6484 [1.000] 18.4806 [1.000] 20.8680 [1.000] +[kpt 28 -1 2] 23.4372 [1.000] 23.9825 [1.000] 24.3472 [1.000] 25.4825 [0.000] 26.3448 [0.000] +[kpt 28 -1 3] 26.3902 [0.000] 26.5435 [0.000] 26.9620 [0.000] 29.0999 [0.000] 31.8181 [0.000] +[kpt 28 -1 4] 1240.9738 [0.000] 1312.5464 [0.000] 1378.5291 [0.000] 1426.2766 [0.000] @@ -916,19 +916,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 29]: 0.250000 0.375000 0 ------------- SPIN UP --------------- -[kpt 29 -1 0] -63.0922 [1.000] -63.0921 [1.000] -29.6001 [1.000] -29.5996 [1.000] -29.3933 [1.000] -[kpt 29 -1 1] -29.3931 [1.000] -29.2460 [1.000] -29.2460 [1.000] 18.0091 [1.000] 18.0099 [1.000] +[kpt 29 -1 0] -63.0923 [1.000] -63.0922 [1.000] -29.6002 [1.000] -29.5996 [1.000] -29.3934 [1.000] +[kpt 29 -1 1] -29.3932 [1.000] -29.2460 [1.000] -29.2460 [1.000] 18.0090 [1.000] 18.0097 [1.000] [kpt 29 -1 2] 20.5552 [1.000] 20.5553 [1.000] 22.4235 [1.000] 22.4246 [1.000] 23.1939 [1.000] -[kpt 29 -1 3] 23.1943 [1.000] 23.4502 [1.000] 23.4504 [1.000] 27.9500 [0.000] 27.9509 [0.000] -[kpt 29 -1 4] 1191.3079 [0.000] 1387.4230 [0.000] 1415.8049 [0.000] 1595.6696 [0.000] +[kpt 29 -1 3] 23.1943 [1.000] 23.4502 [1.000] 23.4504 [1.000] 27.9496 [0.000] 27.9505 [0.000] +[kpt 29 -1 4] 1191.2810 [0.000] 1387.3912 [0.000] 1415.7725 [0.000] 1595.6329 [0.000] ------------ SPIN DOWN -------------- -[kpt 29 -1 0] -59.3983 [1.000] -59.3982 [1.000] -26.0375 [1.000] -26.0366 [1.000] -25.8119 [1.000] -[kpt 29 -1 1] -25.8115 [1.000] -25.6533 [1.000] -25.6533 [1.000] 20.0838 [1.000] 20.0849 [1.000] -[kpt 29 -1 2] 23.5577 [1.000] 23.5578 [1.000] 25.4784 [0.000] 25.4796 [0.000] 26.3930 [0.000] -[kpt 29 -1 3] 26.3936 [0.000] 26.6546 [0.000] 26.6549 [0.000] 30.5478 [0.000] 30.5484 [0.000] -[kpt 29 -1 4] 1192.5448 [0.000] 1388.7389 [0.000] 1417.1607 [0.000] 1596.9631 [0.000] +[kpt 29 -1 0] -59.3983 [1.000] -59.3982 [1.000] -26.0375 [1.000] -26.0367 [1.000] -25.8119 [1.000] +[kpt 29 -1 1] -25.8116 [1.000] -25.6534 [1.000] -25.6534 [1.000] 20.0837 [1.000] 20.0847 [1.000] +[kpt 29 -1 2] 23.5576 [1.000] 23.5577 [1.000] 25.4783 [0.000] 25.4796 [0.000] 26.3930 [0.000] +[kpt 29 -1 3] 26.3936 [0.000] 26.6547 [0.000] 26.6550 [0.000] 30.5475 [0.000] 30.5481 [0.000] +[kpt 29 -1 4] 1192.5180 [0.000] 1388.7072 [0.000] 1417.1282 [0.000] 1596.9265 [0.000] @@ -938,19 +938,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 30]: 0.250000 0.500000 0 ------------- SPIN UP --------------- -[kpt 30 -1 0] -63.0953 [1.000] -63.0953 [1.000] -29.5926 [1.000] -29.5910 [1.000] -29.3893 [1.000] -[kpt 30 -1 1] -29.3892 [1.000] -29.2544 [1.000] -29.2543 [1.000] 18.2012 [1.000] 18.2021 [1.000] -[kpt 30 -1 2] 20.3342 [1.000] 20.3343 [1.000] 23.2276 [1.000] 23.2277 [1.000] 23.2830 [1.000] -[kpt 30 -1 3] 23.2859 [1.000] 23.3850 [1.000] 23.3854 [1.000] 29.2958 [0.000] 29.2958 [0.000] -[kpt 30 -1 4] 1126.2079 [0.000] 1479.8104 [0.000] 1567.5636 [0.000] 1681.0881 [0.000] +[kpt 30 -1 0] -63.0954 [1.000] -63.0953 [1.000] -29.5926 [1.000] -29.5911 [1.000] -29.3893 [1.000] +[kpt 30 -1 1] -29.3893 [1.000] -29.2544 [1.000] -29.2543 [1.000] 18.2010 [1.000] 18.2020 [1.000] +[kpt 30 -1 2] 20.3342 [1.000] 20.3343 [1.000] 23.2276 [1.000] 23.2278 [1.000] 23.2830 [1.000] +[kpt 30 -1 3] 23.2859 [1.000] 23.3851 [1.000] 23.3854 [1.000] 29.2953 [0.000] 29.2953 [0.000] +[kpt 30 -1 4] 1126.1804 [0.000] 1479.7715 [0.000] 1567.5247 [0.000] 1681.0460 [0.000] ------------ SPIN DOWN -------------- -[kpt 30 -1 0] -59.4033 [1.000] -59.4033 [1.000] -26.0240 [1.000] -26.0218 [1.000] -25.8081 [1.000] -[kpt 30 -1 1] -25.8080 [1.000] -25.6627 [1.000] -25.6625 [1.000] 20.4082 [1.000] 20.4094 [1.000] -[kpt 30 -1 2] 23.3301 [1.000] 23.3303 [1.000] 26.4182 [0.000] 26.4185 [0.000] 26.4909 [0.000] -[kpt 30 -1 3] 26.4944 [0.000] 26.6011 [0.000] 26.6017 [0.000] 31.6460 [0.000] 31.6461 [0.000] -[kpt 30 -1 4] 1127.5212 [0.000] 1481.1297 [0.000] 1568.8594 [0.000] 1682.4805 [0.000] +[kpt 30 -1 0] -59.4034 [1.000] -59.4033 [1.000] -26.0240 [1.000] -26.0218 [1.000] -25.8082 [1.000] +[kpt 30 -1 1] -25.8081 [1.000] -25.6627 [1.000] -25.6626 [1.000] 20.4081 [1.000] 20.4092 [1.000] +[kpt 30 -1 2] 23.3301 [1.000] 23.3303 [1.000] 26.4183 [0.000] 26.4185 [0.000] 26.4908 [0.000] +[kpt 30 -1 3] 26.4944 [0.000] 26.6012 [0.000] 26.6017 [0.000] 31.6457 [0.000] 31.6457 [0.000] +[kpt 30 -1 4] 1127.4937 [0.000] 1481.0907 [0.000] 1568.8205 [0.000] 1682.4384 [0.000] @@ -960,19 +960,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 31]: 0.375000 0.375000 0 ------------- SPIN UP --------------- -[kpt 31 -1 0] -63.0951 [1.000] -63.0937 [1.000] -29.5859 [1.000] -29.5023 [1.000] -29.5022 [1.000] -[kpt 31 -1 1] -29.3263 [1.000] -29.3262 [1.000] -29.2641 [1.000] 18.9832 [1.000] 19.1919 [1.000] -[kpt 31 -1 2] 20.6703 [1.000] 20.6704 [1.000] 21.7968 [1.000] 21.7972 [1.000] 23.3257 [1.000] -[kpt 31 -1 3] 23.3263 [1.000] 23.3956 [1.000] 23.3959 [1.000] 27.2178 [0.000] 29.9142 [0.000] -[kpt 31 -1 4] 978.3113 [0.000] 1292.6583 [0.000] 1334.8967 [0.000] 1517.8252 [0.000] +[kpt 31 -1 0] -63.0952 [1.000] -63.0938 [1.000] -29.5859 [1.000] -29.5024 [1.000] -29.5022 [1.000] +[kpt 31 -1 1] -29.3263 [1.000] -29.3262 [1.000] -29.2642 [1.000] 18.9830 [1.000] 19.1919 [1.000] +[kpt 31 -1 2] 20.6703 [1.000] 20.6703 [1.000] 21.7968 [1.000] 21.7972 [1.000] 23.3257 [1.000] +[kpt 31 -1 3] 23.3263 [1.000] 23.3956 [1.000] 23.3959 [1.000] 27.2175 [0.000] 29.9134 [0.000] +[kpt 31 -1 4] 978.2960 [0.000] 1292.6270 [0.000] 1334.8659 [0.000] 1517.7901 [0.000] ------------ SPIN DOWN -------------- -[kpt 31 -1 0] -59.4052 [1.000] -59.3991 [1.000] -26.0274 [1.000] -25.9280 [1.000] -25.9277 [1.000] -[kpt 31 -1 1] -25.7399 [1.000] -25.7397 [1.000] -25.6727 [1.000] 20.8536 [1.000] 21.7513 [1.000] -[kpt 31 -1 2] 23.6888 [1.000] 23.6889 [1.000] 24.8941 [0.897] 24.8946 [0.895] 26.5372 [0.000] -[kpt 31 -1 3] 26.5380 [0.000] 26.6130 [0.000] 26.6134 [0.000] 29.9851 [0.000] 31.8566 [0.000] -[kpt 31 -1 4] 979.6822 [0.000] 1294.0202 [0.000] 1336.2441 [0.000] 1519.1071 [0.000] +[kpt 31 -1 0] -59.4052 [1.000] -59.3992 [1.000] -26.0274 [1.000] -25.9280 [1.000] -25.9278 [1.000] +[kpt 31 -1 1] -25.7400 [1.000] -25.7398 [1.000] -25.6727 [1.000] 20.8534 [1.000] 21.7513 [1.000] +[kpt 31 -1 2] 23.6888 [1.000] 23.6888 [1.000] 24.8941 [0.897] 24.8946 [0.895] 26.5372 [0.000] +[kpt 31 -1 3] 26.5380 [0.000] 26.6130 [0.000] 26.6134 [0.000] 29.9849 [0.000] 31.8559 [0.000] +[kpt 31 -1 4] 979.6668 [0.000] 1293.9889 [0.000] 1336.2133 [0.000] 1519.0720 [0.000] @@ -982,19 +982,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 32]: 0.375000 0.375000 0 ------------- SPIN UP --------------- -[kpt 32 -1 0] -63.0961 [1.000] -63.0960 [1.000] -29.5470 [1.000] -29.5461 [1.000] -29.4146 [1.000] -[kpt 32 -1 1] -29.4145 [1.000] -29.2980 [1.000] -29.2980 [1.000] 19.5258 [1.000] 19.5268 [1.000] -[kpt 32 -1 2] 21.1389 [1.000] 21.1399 [1.000] 21.6569 [1.000] 21.6597 [1.000] 23.3254 [1.000] -[kpt 32 -1 3] 23.3257 [1.000] 23.3910 [1.000] 23.3911 [1.000] 28.9245 [0.000] 28.9255 [0.000] -[kpt 32 -1 4] 1149.6777 [0.000] 1230.5624 [0.000] 1372.3944 [0.000] 1742.1805 [0.000] +[kpt 32 -1 0] -63.0962 [1.000] -63.0961 [1.000] -29.5471 [1.000] -29.5462 [1.000] -29.4146 [1.000] +[kpt 32 -1 1] -29.4145 [1.000] -29.2981 [1.000] -29.2980 [1.000] 19.5257 [1.000] 19.5267 [1.000] +[kpt 32 -1 2] 21.1389 [1.000] 21.1399 [1.000] 21.6568 [1.000] 21.6596 [1.000] 23.3254 [1.000] +[kpt 32 -1 3] 23.3257 [1.000] 23.3910 [1.000] 23.3911 [1.000] 28.9239 [0.000] 28.9249 [0.000] +[kpt 32 -1 4] 1149.6530 [0.000] 1230.5344 [0.000] 1372.3604 [0.000] 1742.1359 [0.000] ------------ SPIN DOWN -------------- -[kpt 32 -1 0] -59.4051 [1.000] -59.4050 [1.000] -25.9791 [1.000] -25.9778 [1.000] -25.8345 [1.000] -[kpt 32 -1 1] -25.8343 [1.000] -25.7095 [1.000] -25.7095 [1.000] 22.0330 [1.000] 22.0348 [1.000] -[kpt 32 -1 2] 24.1896 [1.000] 24.1908 [1.000] 24.6088 [1.000] 24.6119 [1.000] 26.5372 [0.000] -[kpt 32 -1 3] 26.5376 [0.000] 26.6017 [0.000] 26.6019 [0.000] 31.1128 [0.000] 31.1133 [0.000] -[kpt 32 -1 4] 1150.9560 [0.000] 1231.8187 [0.000] 1373.7045 [0.000] 1743.4190 [0.000] +[kpt 32 -1 0] -59.4052 [1.000] -59.4050 [1.000] -25.9791 [1.000] -25.9779 [1.000] -25.8346 [1.000] +[kpt 32 -1 1] -25.8344 [1.000] -25.7096 [1.000] -25.7095 [1.000] 22.0329 [1.000] 22.0347 [1.000] +[kpt 32 -1 2] 24.1896 [1.000] 24.1908 [1.000] 24.6087 [1.000] 24.6118 [1.000] 26.5372 [0.000] +[kpt 32 -1 3] 26.5377 [0.000] 26.6017 [0.000] 26.6019 [0.000] 31.1123 [0.000] 31.1128 [0.000] +[kpt 32 -1 4] 1150.9312 [0.000] 1231.7907 [0.000] 1373.6704 [0.000] 1743.3744 [0.000] @@ -1004,19 +1004,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 33]: 0.375000 0.500000 0 ------------- SPIN UP --------------- -[kpt 33 -1 0] -63.0992 [1.000] -63.0992 [1.000] -29.5180 [1.000] -29.5155 [1.000] -29.4162 [1.000] -[kpt 33 -1 1] -29.4156 [1.000] -29.3327 [1.000] -29.3325 [1.000] 20.2225 [1.000] 20.2243 [1.000] -[kpt 33 -1 2] 20.6603 [1.000] 20.6611 [1.000] 22.1911 [1.000] 22.1983 [1.000] 23.3566 [1.000] -[kpt 33 -1 3] 23.3569 [1.000] 23.3985 [1.000] 23.3988 [1.000] 29.6866 [0.000] 29.6867 [0.000] -[kpt 33 -1 4] 807.2655 [0.000] 1080.1312 [0.000] 1226.0490 [0.000] 1260.5732 [0.000] +[kpt 33 -1 0] -63.0993 [1.000] -63.0992 [1.000] -29.5180 [1.000] -29.5156 [1.000] -29.4162 [1.000] +[kpt 33 -1 1] -29.4157 [1.000] -29.3327 [1.000] -29.3326 [1.000] 20.2224 [1.000] 20.2242 [1.000] +[kpt 33 -1 2] 20.6603 [1.000] 20.6610 [1.000] 22.1911 [1.000] 22.1983 [1.000] 23.3566 [1.000] +[kpt 33 -1 3] 23.3570 [1.000] 23.3985 [1.000] 23.3988 [1.000] 29.6859 [0.000] 29.6860 [0.000] +[kpt 33 -1 4] 807.2514 [0.000] 1080.1099 [0.000] 1226.0218 [0.000] 1260.5461 [0.000] ------------ SPIN DOWN -------------- -[kpt 33 -1 0] -59.4101 [1.000] -59.4100 [1.000] -25.9457 [1.000] -25.9422 [1.000] -25.8372 [1.000] -[kpt 33 -1 1] -25.8365 [1.000] -25.7469 [1.000] -25.7467 [1.000] 22.9047 [1.000] 22.9070 [1.000] -[kpt 33 -1 2] 23.6785 [1.000] 23.6796 [1.000] 25.3185 [0.000] 25.3275 [0.000] 26.5670 [0.000] -[kpt 33 -1 3] 26.5676 [0.000] 26.6157 [0.000] 26.6162 [0.000] 31.5482 [0.000] 31.5483 [0.000] -[kpt 33 -1 4] 808.6200 [0.000] 1081.5254 [0.000] 1227.3409 [0.000] 1261.9470 [0.000] +[kpt 33 -1 0] -59.4102 [1.000] -59.4101 [1.000] -25.9457 [1.000] -25.9422 [1.000] -25.8373 [1.000] +[kpt 33 -1 1] -25.8365 [1.000] -25.7470 [1.000] -25.7468 [1.000] 22.9046 [1.000] 22.9069 [1.000] +[kpt 33 -1 2] 23.6785 [1.000] 23.6795 [1.000] 25.3184 [0.000] 25.3274 [0.000] 26.5671 [0.000] +[kpt 33 -1 3] 26.5676 [0.000] 26.6157 [0.000] 26.6162 [0.000] 31.5476 [0.000] 31.5476 [0.000] +[kpt 33 -1 4] 808.6059 [0.000] 1081.5041 [0.000] 1227.3137 [0.000] 1261.9198 [0.000] @@ -1026,19 +1026,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 34]: 0.500000 0.500000 0 ------------- SPIN UP --------------- -[kpt 34 -1 0] -63.1022 [1.000] -63.1022 [1.000] -29.4278 [1.000] -29.4250 [1.000] -29.4246 [1.000] -[kpt 34 -1 1] -29.4245 [1.000] -29.4245 [1.000] -29.4245 [1.000] 21.2634 [1.000] 21.2761 [1.000] +[kpt 34 -1 0] -63.1022 [1.000] -63.1022 [1.000] -29.4279 [1.000] -29.4250 [1.000] -29.4247 [1.000] +[kpt 34 -1 1] -29.4246 [1.000] -29.4245 [1.000] -29.4245 [1.000] 21.2633 [1.000] 21.2761 [1.000] [kpt 34 -1 2] 21.2768 [1.000] 21.2771 [1.000] 21.2772 [1.000] 21.2772 [1.000] 23.4040 [1.000] -[kpt 34 -1 3] 23.4043 [1.000] 23.4045 [1.000] 23.4045 [1.000] 30.1032 [0.000] 30.1034 [0.000] -[kpt 34 -1 4] 782.7813 [0.000] 1145.9574 [0.000] 1371.7867 [0.000] 1421.9090 [0.000] +[kpt 34 -1 3] 23.4043 [1.000] 23.4045 [1.000] 23.4045 [1.000] 30.1023 [0.000] 30.1025 [0.000] +[kpt 34 -1 4] 782.7652 [0.000] 1145.9364 [0.000] 1371.7584 [0.000] 1421.8779 [0.000] ------------ SPIN DOWN -------------- -[kpt 34 -1 0] -59.4149 [1.000] -59.4149 [1.000] -25.8501 [1.000] -25.8459 [1.000] -25.8454 [1.000] -[kpt 34 -1 1] -25.8453 [1.000] -25.8452 [1.000] -25.8452 [1.000] 24.3221 [1.000] 24.3382 [1.000] -[kpt 34 -1 2] 24.3392 [1.000] 24.3396 [1.000] 24.3397 [1.000] 24.3397 [1.000] 26.6216 [0.000] -[kpt 34 -1 3] 26.6221 [0.000] 26.6223 [0.000] 26.6224 [0.000] 31.5794 [0.000] 31.5796 [0.000] -[kpt 34 -1 4] 784.1675 [0.000] 1147.3332 [0.000] 1373.1276 [0.000] 1423.1992 [0.000] +[kpt 34 -1 0] -59.4150 [1.000] -59.4150 [1.000] -25.8501 [1.000] -25.8460 [1.000] -25.8454 [1.000] +[kpt 34 -1 1] -25.8453 [1.000] -25.8453 [1.000] -25.8453 [1.000] 24.3221 [1.000] 24.3382 [1.000] +[kpt 34 -1 2] 24.3392 [1.000] 24.3395 [1.000] 24.3397 [1.000] 24.3397 [1.000] 26.6217 [0.000] +[kpt 34 -1 3] 26.6221 [0.000] 26.6223 [0.000] 26.6224 [0.000] 31.5786 [0.000] 31.5788 [0.000] +[kpt 34 -1 4] 784.1514 [0.000] 1147.3122 [0.000] 1373.0994 [0.000] 1423.1681 [0.000] Charge density mixing: Linear with a constant of 0.50 @@ -1097,16 +1097,16 @@ Diagonalization using lapack for step=0 count=35 Diagonalization using lapack for step=0 count=36 -FERMI ENERGY = 25.83808079 eV -@@ EIGENVALUE SUM = -7.010435 Ha +FERMI ENERGY = 25.79116128 eV +@@ EIGENVALUE SUM = -7.066687 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -75.841109 Ha -@@ VXC = -36.936946 Ha -@@ EXC = -30.616354 Ha -@@ TOTAL ENERGY = -250.521743 Ha +@@ ELECTROSTATIC = -75.787697 Ha +@@ VXC = -36.928849 Ha +@@ EXC = -30.609988 Ha +@@ TOTAL ENERGY = -250.526315 Ha @@ estimated error = **************** -@@ TOTAL MAGNETIZATION = 5.89296068 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 5.89296068 Bohr mag/cell +@@ TOTAL MAGNETIZATION = 5.91499366 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 5.91499366 Bohr mag/cell Charge density mixing: Linear with a constant of 0.50 write_data: Opening output file 'Waves/wave.out.restart' failed @@ -1115,8 +1115,8 @@ Charge density mixing: Linear with a constant of 0.50 Creating directory Waves successfully WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 6 files = 5.8 Mb -WriteData: writing took 0.1 seconds, writing speed 96.248 Mbps +WriteData: total size of each of the 4 files = 8.7 Mb +WriteData: writing took 0.1 seconds, writing speed 74.646 Mbps WriteRestart: writing took 0.1 seconds @@ -1125,19 +1125,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 0 0 0] -60.4961 [1.000] -60.2895 [1.000] -27.1907 [1.000] -27.1879 [1.000] -27.1857 [1.000] -[kpt 0 0 1] -26.7287 [1.000] -26.7285 [1.000] -26.7285 [1.000] 9.6533 [1.000] 18.2297 [1.000] -[kpt 0 0 2] 18.3743 [1.000] 22.4011 [1.000] 22.4085 [1.000] 22.4094 [1.000] 24.5865 [1.000] -[kpt 0 0 3] 24.6018 [1.000] 26.2066 [0.000] 26.2080 [0.000] 26.2082 [0.000] 40.7553 [0.000] -[kpt 0 0 4] 49.3549 [0.000] 63.1052 [0.000] 70.0067 [0.000] 85.0327 [0.000] +[kpt 0 0 0] -60.5511 [1.000] -60.3447 [1.000] -27.2436 [1.000] -27.2425 [1.000] -27.2384 [1.000] +[kpt 0 0 1] -26.7819 [1.000] -26.7817 [1.000] -26.7816 [1.000] 9.6421 [1.000] 18.1790 [1.000] +[kpt 0 0 2] 18.3252 [1.000] 22.3518 [1.000] 22.3566 [1.000] 22.3598 [1.000] 24.5399 [1.000] +[kpt 0 0 3] 24.5538 [1.000] 26.1574 [0.000] 26.1585 [0.000] 26.1593 [0.000] 40.7314 [0.000] +[kpt 0 0 4] 48.5290 [0.000] 62.3181 [0.000] 69.3876 [0.000] 83.2567 [0.000] ------------ SPIN DOWN -------------- -[kpt 0 0 0] -57.1351 [1.000] -56.9056 [1.000] -23.9943 [1.000] -23.9901 [1.000] -23.9866 [1.000] -[kpt 0 0 1] -23.4782 [1.000] -23.4780 [1.000] -23.4779 [1.000] 10.5560 [1.000] 20.1945 [1.000] -[kpt 0 0 2] 20.3860 [1.000] 24.8191 [1.000] 24.8292 [1.000] 24.8306 [1.000] 27.4071 [0.000] -[kpt 0 0 3] 27.4289 [0.000] 29.0351 [0.000] 29.0370 [0.000] 29.0373 [0.000] 42.2086 [0.000] -[kpt 0 0 4] 51.0911 [0.000] 64.4782 [0.000] 72.2498 [0.000] 86.7006 [0.000] +[kpt 0 0 0] -57.1845 [1.000] -56.9553 [1.000] -24.0417 [1.000] -24.0400 [1.000] -24.0337 [1.000] +[kpt 0 0 1] -23.5258 [1.000] -23.5256 [1.000] -23.5255 [1.000] 10.5572 [1.000] 20.1471 [1.000] +[kpt 0 0 2] 20.3408 [1.000] 24.7747 [1.000] 24.7815 [1.000] 24.7858 [1.000] 27.3659 [0.000] +[kpt 0 0 3] 27.3858 [0.000] 28.9917 [0.000] 28.9932 [0.000] 28.9944 [0.000] 42.1922 [0.000] +[kpt 0 0 4] 50.2444 [0.000] 63.6749 [0.000] 71.6365 [0.000] 84.9132 [0.000] @@ -1147,19 +1147,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 1 0 0] -60.4868 [1.000] -60.2955 [1.000] -27.1876 [1.000] -27.1694 [1.000] -27.1687 [1.000] -[kpt 1 0 1] -26.7647 [1.000] -26.7448 [1.000] -26.7446 [1.000] 10.0018 [1.000] 18.6109 [1.000] -[kpt 1 0 2] 18.6603 [1.000] 22.4086 [1.000] 22.4124 [1.000] 22.5405 [1.000] 24.3636 [1.000] -[kpt 1 0 3] 24.6979 [1.000] 25.8319 [0.557] 25.8415 [0.469] 26.0563 [0.000] 34.9137 [0.000] -[kpt 1 0 4] 64.2837 [0.000] 70.7234 [0.000] 94.6417 [0.000] 106.3893 [0.000] +[kpt 1 0 0] -60.5418 [1.000] -60.3507 [1.000] -27.2400 [1.000] -27.2245 [1.000] -27.2213 [1.000] +[kpt 1 0 1] -26.8176 [1.000] -26.7980 [1.000] -26.7978 [1.000] 9.9903 [1.000] 18.5620 [1.000] +[kpt 1 0 2] 18.6088 [1.000] 22.3588 [1.000] 22.3598 [1.000] 22.4908 [1.000] 24.3158 [1.000] +[kpt 1 0 3] 24.6506 [1.000] 25.7741 [0.652] 25.7910 [0.502] 26.0067 [0.000] 34.8603 [0.000] +[kpt 1 0 4] 62.8902 [0.000] 69.8330 [0.000] 93.1208 [0.000] 105.1811 [0.000] ------------ SPIN DOWN -------------- -[kpt 1 0 0] -57.1246 [1.000] -56.9120 [1.000] -23.9905 [1.000] -23.9694 [1.000] -23.9682 [1.000] -[kpt 1 0 1] -23.5196 [1.000] -23.4960 [1.000] -23.4958 [1.000] 10.9110 [1.000] 20.6469 [1.000] -[kpt 1 0 2] 20.6871 [1.000] 24.8254 [1.000] 24.8306 [1.000] 24.9733 [1.000] 27.1558 [0.000] -[kpt 1 0 3] 27.5381 [0.000] 28.6062 [0.000] 28.6192 [0.000] 28.8681 [0.000] 36.2567 [0.000] -[kpt 1 0 4] 66.0950 [0.000] 72.7404 [0.000] 96.4689 [0.000] 108.0629 [0.000] +[kpt 1 0 0] -57.1741 [1.000] -56.9617 [1.000] -24.0373 [1.000] -24.0200 [1.000] -24.0152 [1.000] +[kpt 1 0 1] -23.5669 [1.000] -23.5437 [1.000] -23.5435 [1.000] 10.9118 [1.000] 20.6007 [1.000] +[kpt 1 0 2] 20.6405 [1.000] 24.7805 [1.000] 24.7820 [1.000] 24.9285 [1.000] 27.1130 [0.000] +[kpt 1 0 3] 27.4959 [0.000] 28.5513 [0.000] 28.5742 [0.000] 28.8241 [0.000] 36.2112 [0.000] +[kpt 1 0 4] 64.6761 [0.000] 71.8365 [0.000] 94.9601 [0.000] 106.8717 [0.000] @@ -1169,19 +1169,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 2 0 0] -60.4607 [1.000] -60.3133 [1.000] -27.1864 [1.000] -27.1199 [1.000] -27.1144 [1.000] -[kpt 2 0 1] -26.8589 [1.000] -26.7909 [1.000] -26.7907 [1.000] 11.0155 [1.000] 18.4938 [1.000] -[kpt 2 0 2] 19.1056 [1.000] 22.4699 [1.000] 22.4726 [1.000] 22.9354 [1.000] 23.6834 [1.000] -[kpt 2 0 3] 24.8511 [1.000] 24.9393 [1.000] 24.9695 [1.000] 25.6338 [0.999] 27.7246 [0.000] -[kpt 2 0 4] 54.4330 [0.000] 61.2220 [0.000] 88.2186 [0.000] 95.5157 [0.000] +[kpt 2 0 0] -60.5158 [1.000] -60.3684 [1.000] -27.2385 [1.000] -27.1740 [1.000] -27.1674 [1.000] +[kpt 2 0 1] -26.9116 [1.000] -26.8441 [1.000] -26.8439 [1.000] 11.0030 [1.000] 18.4394 [1.000] +[kpt 2 0 2] 19.0566 [1.000] 22.4162 [1.000] 22.4210 [1.000] 22.8854 [1.000] 23.6349 [1.000] +[kpt 2 0 3] 24.7735 [1.000] 24.8916 [1.000] 24.9156 [1.000] 25.5834 [1.000] 27.6733 [0.000] +[kpt 2 0 4] 53.0415 [0.000] 60.3584 [0.000] 87.4906 [0.000] 94.9501 [0.000] ------------ SPIN DOWN -------------- -[kpt 2 0 0] -57.0954 [1.000] -56.9312 [1.000] -23.9943 [1.000] -23.9154 [1.000] -23.9071 [1.000] -[kpt 2 0 1] -23.6278 [1.000] -23.5469 [1.000] -23.5467 [1.000] 11.9435 [1.000] 20.2321 [1.000] -[kpt 2 0 2] 21.1684 [1.000] 24.8858 [1.000] 24.8894 [1.000] 25.4086 [1.000] 26.3777 [0.000] -[kpt 2 0 3] 27.4770 [0.000] 27.6352 [0.000] 27.8114 [0.000] 28.3998 [0.000] 29.4397 [0.000] -[kpt 2 0 4] 56.2787 [0.000] 63.1654 [0.000] 89.8914 [0.000] 96.9498 [0.000] +[kpt 2 0 0] -57.1450 [1.000] -56.9807 [1.000] -24.0405 [1.000] -23.9645 [1.000] -23.9546 [1.000] +[kpt 2 0 1] -23.6748 [1.000] -23.5947 [1.000] -23.5944 [1.000] 11.9431 [1.000] 20.1812 [1.000] +[kpt 2 0 2] 21.1237 [1.000] 24.8358 [1.000] 24.8423 [1.000] 25.3635 [1.000] 26.3336 [0.000] +[kpt 2 0 3] 27.3950 [0.000] 27.5852 [0.000] 27.7696 [0.000] 28.3547 [0.000] 29.3981 [0.000] +[kpt 2 0 4] 54.8223 [0.000] 62.3556 [0.000] 89.1659 [0.000] 96.3909 [0.000] @@ -1191,19 +1191,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 3 0 0] -60.4230 [1.000] -60.3440 [1.000] -27.1568 [1.000] -27.0433 [1.000] -27.0380 [1.000] -[kpt 3 0 1] -26.9770 [1.000] -26.8612 [1.000] -26.8611 [1.000] 12.6154 [1.000] 16.8567 [1.000] -[kpt 3 0 2] 20.0689 [1.000] 22.6805 [1.000] 22.7008 [1.000] 22.7035 [1.000] 23.5282 [1.000] -[kpt 3 0 3] 23.7678 [1.000] 23.9322 [1.000] 25.0058 [1.000] 25.1617 [1.000] 25.4858 [1.000] -[kpt 3 0 4] 53.1612 [0.000] 63.6916 [0.000] 74.2323 [0.000] 80.4501 [0.000] +[kpt 3 0 0] -60.4782 [1.000] -60.3992 [1.000] -27.2088 [1.000] -27.0962 [1.000] -27.0919 [1.000] +[kpt 3 0 1] -27.0294 [1.000] -26.9146 [1.000] -26.9143 [1.000] 12.6005 [1.000] 16.8189 [1.000] +[kpt 3 0 2] 20.0200 [1.000] 22.6289 [1.000] 22.6460 [1.000] 22.6512 [1.000] 23.4780 [1.000] +[kpt 3 0 3] 23.7057 [1.000] 23.8621 [1.000] 24.9546 [1.000] 25.1155 [1.000] 25.4446 [1.000] +[kpt 3 0 4] 52.7164 [0.000] 62.9963 [0.000] 73.3457 [0.000] 79.8278 [0.000] ------------ SPIN DOWN -------------- -[kpt 3 0 0] -57.0530 [1.000] -56.9653 [1.000] -23.9646 [1.000] -23.8303 [1.000] -23.8222 [1.000] -[kpt 3 0 1] -23.7624 [1.000] -23.6247 [1.000] -23.6246 [1.000] 13.5791 [1.000] 18.0910 [1.000] -[kpt 3 0 2] 22.2367 [1.000] 25.1278 [1.000] 25.1346 [1.000] 25.2430 [1.000] 26.0604 [0.000] -[kpt 3 0 3] 26.2495 [0.000] 26.4695 [0.000] 27.7038 [0.000] 27.8714 [0.000] 28.0356 [0.000] -[kpt 3 0 4] 55.0400 [0.000] 65.3135 [0.000] 75.9334 [0.000] 82.1258 [0.000] +[kpt 3 0 0] -57.1027 [1.000] -57.0150 [1.000] -24.0106 [1.000] -23.8776 [1.000] -23.8710 [1.000] +[kpt 3 0 1] -23.8090 [1.000] -23.6727 [1.000] -23.6723 [1.000] 13.5762 [1.000] 18.0629 [1.000] +[kpt 3 0 2] 22.1920 [1.000] 25.0740 [1.000] 25.0872 [1.000] 25.1973 [1.000] 26.0151 [0.000] +[kpt 3 0 3] 26.1887 [0.000] 26.3988 [0.000] 27.6575 [0.000] 27.8364 [0.000] 27.9947 [0.000] +[kpt 3 0 4] 54.5958 [0.000] 64.6241 [0.000] 75.0474 [0.000] 81.5091 [0.000] @@ -1213,19 +1213,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 4 0 0] -60.3825 [1.000] -60.3807 [1.000] -27.0861 [1.000] -27.0814 [1.000] -26.9517 [1.000] -[kpt 4 0 1] -26.9497 [1.000] -26.9455 [1.000] -26.9453 [1.000] 14.6155 [1.000] 14.6809 [1.000] -[kpt 4 0 2] 21.2827 [1.000] 21.5425 [1.000] 23.0057 [1.000] 23.0861 [1.000] 23.2092 [1.000] -[kpt 4 0 3] 23.2170 [1.000] 24.2438 [1.000] 24.2766 [1.000] 25.2317 [1.000] 25.2911 [1.000] -[kpt 4 0 4] 60.8171 [0.000] 63.5730 [0.000] 82.1827 [0.000] 88.0818 [0.000] +[kpt 4 0 0] -60.4377 [1.000] -60.4359 [1.000] -27.1381 [1.000] -27.1335 [1.000] -27.0054 [1.000] +[kpt 4 0 1] -27.0023 [1.000] -26.9990 [1.000] -26.9985 [1.000] 14.5940 [1.000] 14.6599 [1.000] +[kpt 4 0 2] 21.2367 [1.000] 21.4908 [1.000] 22.9271 [1.000] 23.0269 [1.000] 23.1513 [1.000] +[kpt 4 0 3] 23.1637 [1.000] 24.1937 [1.000] 24.2250 [1.000] 25.1877 [1.000] 25.2454 [1.000] +[kpt 4 0 4] 59.6985 [0.000] 63.2934 [0.000] 81.4267 [0.000] 86.8955 [0.000] ------------ SPIN DOWN -------------- -[kpt 4 0 0] -57.0081 [1.000] -57.0056 [1.000] -23.8866 [1.000] -23.8796 [1.000] -23.7270 [1.000] -[kpt 4 0 1] -23.7241 [1.000] -23.7178 [1.000] -23.7176 [1.000] 15.6455 [1.000] 15.7196 [1.000] -[kpt 4 0 2] 23.6102 [1.000] 23.9623 [1.000] 25.4180 [1.000] 25.5269 [1.000] 25.6864 [0.996] -[kpt 4 0 3] 25.6966 [0.995] 26.8516 [0.000] 26.8971 [0.000] 27.9878 [0.000] 28.0712 [0.000] -[kpt 4 0 4] 62.5015 [0.000] 65.5216 [0.000] 84.0407 [0.000] 89.8656 [0.000] +[kpt 4 0 0] -57.0577 [1.000] -57.0552 [1.000] -23.9327 [1.000] -23.9259 [1.000] -23.7756 [1.000] +[kpt 4 0 1] -23.7711 [1.000] -23.7661 [1.000] -23.7652 [1.000] 15.6356 [1.000] 15.7101 [1.000] +[kpt 4 0 2] 23.5694 [1.000] 23.9140 [1.000] 25.3354 [1.000] 25.4701 [1.000] 25.6315 [0.997] +[kpt 4 0 3] 25.6477 [0.995] 26.8066 [0.000] 26.8502 [0.000] 27.9494 [0.000] 28.0304 [0.000] +[kpt 4 0 4] 61.3944 [0.000] 65.2451 [0.000] 83.2706 [0.000] 88.6908 [0.000] @@ -1235,19 +1235,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 5 0 0] -60.4781 [1.000] -60.3012 [1.000] -27.2159 [1.000] -27.1533 [1.000] -27.1284 [1.000] -[kpt 5 0 1] -26.8295 [1.000] -26.7594 [1.000] -26.7287 [1.000] 10.3445 [1.000] 18.7332 [1.000] -[kpt 5 0 2] 19.0783 [1.000] 22.1410 [1.000] 22.3731 [1.000] 22.9317 [1.000] 24.3561 [1.000] -[kpt 5 0 3] 24.6411 [1.000] 25.0374 [1.000] 25.1533 [1.000] 26.2718 [0.000] 32.6169 [0.000] -[kpt 5 0 4] 54.7927 [0.000] 62.5363 [0.000] 84.6018 [0.000] 99.2846 [0.000] +[kpt 5 0 0] -60.5331 [1.000] -60.3564 [1.000] -27.2685 [1.000] -27.2081 [1.000] -27.1807 [1.000] +[kpt 5 0 1] -26.8824 [1.000] -26.8128 [1.000] -26.7818 [1.000] 10.3327 [1.000] 18.6844 [1.000] +[kpt 5 0 2] 19.0254 [1.000] 22.0891 [1.000] 22.3232 [1.000] 22.8806 [1.000] 24.3075 [1.000] +[kpt 5 0 3] 24.5943 [1.000] 24.9847 [1.000] 25.0877 [1.000] 26.2225 [0.000] 32.5474 [0.000] +[kpt 5 0 4] 54.3654 [0.000] 60.4125 [0.000] 83.5792 [0.000] 98.3756 [0.000] ------------ SPIN DOWN -------------- -[kpt 5 0 0] -57.1149 [1.000] -56.9182 [1.000] -24.0217 [1.000] -23.9518 [1.000] -23.9266 [1.000] -[kpt 5 0 1] -23.5928 [1.000] -23.5121 [1.000] -23.4782 [1.000] 11.2600 [1.000] 20.7525 [1.000] -[kpt 5 0 2] 21.1730 [1.000] 24.5286 [1.000] 24.7844 [1.000] 25.4001 [1.000] 27.1393 [0.000] -[kpt 5 0 3] 27.4738 [0.000] 27.5152 [0.000] 27.8405 [0.000] 29.1080 [0.000] 34.1796 [0.000] -[kpt 5 0 4] 56.4492 [0.000] 64.1977 [0.000] 86.3434 [0.000] 100.9148 [0.000] +[kpt 5 0 0] -57.1644 [1.000] -56.9679 [1.000] -24.0686 [1.000] -24.0021 [1.000] -23.9731 [1.000] +[kpt 5 0 1] -23.6400 [1.000] -23.5600 [1.000] -23.5257 [1.000] 11.2605 [1.000] 20.7079 [1.000] +[kpt 5 0 2] 21.1230 [1.000] 24.4808 [1.000] 24.7394 [1.000] 25.3536 [1.000] 27.0951 [0.000] +[kpt 5 0 3] 27.4322 [0.000] 27.4676 [0.000] 27.7742 [0.000] 29.0645 [0.000] 34.1200 [0.000] +[kpt 5 0 4] 56.0210 [0.000] 62.0550 [0.000] 85.3166 [0.000] 100.0114 [0.000] @@ -1257,19 +1257,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 6 0 0] -60.4537 [1.000] -60.3179 [1.000] -27.2348 [1.000] -27.1025 [1.000] -27.0559 [1.000] -[kpt 6 0 1] -26.9403 [1.000] -26.8015 [1.000] -26.7495 [1.000] 11.3424 [1.000] 18.7097 [1.000] -[kpt 6 0 2] 19.5545 [1.000] 21.9862 [1.000] 22.2865 [1.000] 23.5303 [1.000] 23.9538 [1.000] -[kpt 6 0 3] 23.9979 [1.000] 24.1313 [1.000] 24.8567 [1.000] 26.1231 [0.000] 29.2197 [0.000] -[kpt 6 0 4] 59.5381 [0.000] 68.6353 [0.000] 83.7485 [0.000] 92.3133 [0.000] +[kpt 6 0 0] -60.5088 [1.000] -60.3730 [1.000] -27.2871 [1.000] -27.1573 [1.000] -27.1084 [1.000] +[kpt 6 0 1] -26.9930 [1.000] -26.8549 [1.000] -26.8026 [1.000] 11.3295 [1.000] 18.6548 [1.000] +[kpt 6 0 2] 19.5063 [1.000] 21.9327 [1.000] 22.2353 [1.000] 23.4789 [1.000] 23.9053 [1.000] +[kpt 6 0 3] 23.9504 [1.000] 24.0597 [1.000] 24.8096 [1.000] 26.0724 [0.000] 29.1704 [0.000] +[kpt 6 0 4] 58.5967 [0.000] 68.0999 [0.000] 82.8231 [0.000] 91.6234 [0.000] ------------ SPIN DOWN -------------- -[kpt 6 0 0] -57.0875 [1.000] -56.9363 [1.000] -24.0452 [1.000] -23.8945 [1.000] -23.8451 [1.000] -[kpt 6 0 1] -23.7187 [1.000] -23.5586 [1.000] -23.5015 [1.000] 12.2772 [1.000] 20.4983 [1.000] -[kpt 6 0 2] 21.6667 [1.000] 24.3528 [1.000] 24.6794 [1.000] 26.0633 [0.000] 26.3244 [0.000] -[kpt 6 0 3] 26.6738 [0.000] 26.7023 [0.000] 27.7179 [0.000] 28.9412 [0.000] 31.2457 [0.000] -[kpt 6 0 4] 61.3981 [0.000] 70.6447 [0.000] 85.4386 [0.000] 93.8666 [0.000] +[kpt 6 0 0] -57.1371 [1.000] -56.9858 [1.000] -24.0918 [1.000] -23.9446 [1.000] -23.8918 [1.000] +[kpt 6 0 1] -23.7656 [1.000] -23.6065 [1.000] -23.5490 [1.000] 12.2764 [1.000] 20.4471 [1.000] +[kpt 6 0 2] 21.6231 [1.000] 24.3030 [1.000] 24.6328 [1.000] 26.0164 [0.000] 26.2836 [0.000] +[kpt 6 0 3] 26.6169 [0.000] 26.6423 [0.000] 27.6762 [0.000] 28.8958 [0.000] 31.2041 [0.000] +[kpt 6 0 4] 60.4514 [0.000] 70.1126 [0.000] 84.5172 [0.000] 93.1731 [0.000] @@ -1279,19 +1279,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 7 0 0] -60.4185 [1.000] -60.3451 [1.000] -27.2224 [1.000] -27.0604 [1.000] -27.0297 [1.000] -[kpt 7 0 1] -26.9718 [1.000] -26.8659 [1.000] -26.8043 [1.000] 12.9178 [1.000] 17.1758 [1.000] -[kpt 7 0 2] 20.1927 [1.000] 22.0764 [1.000] 22.1594 [1.000] 23.1566 [1.000] 23.4453 [1.000] -[kpt 7 0 3] 23.6761 [1.000] 24.2230 [1.000] 25.1158 [1.000] 25.6428 [0.999] 26.3003 [0.000] -[kpt 7 0 4] 53.9370 [0.000] 65.9728 [0.000] 79.4620 [0.000] 115.8875 [0.000] +[kpt 7 0 0] -60.4737 [1.000] -60.4002 [1.000] -27.2746 [1.000] -27.1128 [1.000] -27.0841 [1.000] +[kpt 7 0 1] -27.0244 [1.000] -26.9194 [1.000] -26.8573 [1.000] 12.9024 [1.000] 17.1367 [1.000] +[kpt 7 0 2] 20.1454 [1.000] 22.0211 [1.000] 22.1073 [1.000] 23.0831 [1.000] 23.3957 [1.000] +[kpt 7 0 3] 23.6257 [1.000] 24.1716 [1.000] 25.0691 [1.000] 25.5897 [0.999] 26.2539 [0.000] +[kpt 7 0 4] 53.5991 [0.000] 65.6663 [0.000] 78.7023 [0.000] 113.8395 [0.000] ------------ SPIN DOWN -------------- -[kpt 7 0 0] -57.0480 [1.000] -56.9662 [1.000] -24.0350 [1.000] -23.8542 [1.000] -23.8128 [1.000] -[kpt 7 0 1] -23.7510 [1.000] -23.6297 [1.000] -23.5626 [1.000] 13.8902 [1.000] 18.4555 [1.000] -[kpt 7 0 2] 22.3424 [1.000] 24.4458 [1.000] 24.5707 [1.000] 25.6181 [1.000] 26.0189 [0.001] -[kpt 7 0 3] 26.1974 [0.000] 26.8279 [0.000] 27.9878 [0.000] 28.4064 [0.000] 28.7109 [0.000] -[kpt 7 0 4] 55.8651 [0.000] 67.6366 [0.000] 81.1495 [0.000] 117.4431 [0.000] +[kpt 7 0 0] -57.0976 [1.000] -57.0158 [1.000] -24.0814 [1.000] -23.9008 [1.000] -23.8624 [1.000] +[kpt 7 0 1] -23.7979 [1.000] -23.6778 [1.000] -23.6101 [1.000] 13.8866 [1.000] 18.4261 [1.000] +[kpt 7 0 2] 22.2998 [1.000] 24.3939 [1.000] 24.5225 [1.000] 25.5426 [1.000] 25.9742 [0.001] +[kpt 7 0 3] 26.1517 [0.000] 26.7812 [0.000] 27.9464 [0.000] 28.3579 [0.000] 28.6699 [0.000] +[kpt 7 0 4] 55.5352 [0.000] 67.3370 [0.000] 80.3937 [0.000] 115.4010 [0.000] @@ -1301,19 +1301,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 8 0 0] -60.3810 [1.000] -60.3797 [1.000] -27.1652 [1.000] -27.1599 [1.000] -26.9516 [1.000] -[kpt 8 0 1] -26.9439 [1.000] -26.8842 [1.000] -26.8808 [1.000] 14.9204 [1.000] 14.9703 [1.000] -[kpt 8 0 2] 21.2815 [1.000] 21.4830 [1.000] 22.2793 [1.000] 22.4758 [1.000] 23.5100 [1.000] -[kpt 8 0 3] 23.6197 [1.000] 24.9435 [1.000] 24.9598 [1.000] 25.2950 [1.000] 25.3685 [1.000] -[kpt 8 0 4] 58.2279 [0.000] 70.0681 [0.000] 79.4683 [0.000] 89.8031 [0.000] +[kpt 8 0 0] -60.4362 [1.000] -60.4349 [1.000] -27.2172 [1.000] -27.2121 [1.000] -27.0052 [1.000] +[kpt 8 0 1] -26.9975 [1.000] -26.9369 [1.000] -26.9338 [1.000] 14.8987 [1.000] 14.9480 [1.000] +[kpt 8 0 2] 21.2322 [1.000] 21.4296 [1.000] 22.2004 [1.000] 22.4190 [1.000] 23.4569 [1.000] +[kpt 8 0 3] 23.5679 [1.000] 24.8871 [1.000] 24.9086 [1.000] 25.2503 [1.000] 25.3223 [1.000] +[kpt 8 0 4] 56.7238 [0.000] 69.5919 [0.000] 78.5220 [0.000] 89.3337 [0.000] ------------ SPIN DOWN -------------- -[kpt 8 0 0] -57.0063 [1.000] -57.0045 [1.000] -23.9732 [1.000] -23.9655 [1.000] -23.7275 [1.000] -[kpt 8 0 1] -23.7159 [1.000] -23.6529 [1.000] -23.6477 [1.000] 15.9723 [1.000] 16.0272 [1.000] -[kpt 8 0 2] 23.5925 [1.000] 23.8613 [1.000] 24.6198 [1.000] 24.8788 [1.000] 26.0256 [0.001] -[kpt 8 0 3] 26.1701 [0.000] 27.6253 [0.000] 27.6438 [0.000] 28.0399 [0.000] 28.1380 [0.000] -[kpt 8 0 4] 60.0663 [0.000] 71.8762 [0.000] 81.1560 [0.000] 91.5676 [0.000] +[kpt 8 0 0] -57.0560 [1.000] -57.0541 [1.000] -24.0193 [1.000] -24.0119 [1.000] -23.7759 [1.000] +[kpt 8 0 1] -23.7642 [1.000] -23.6998 [1.000] -23.6951 [1.000] 15.9621 [1.000] 16.0163 [1.000] +[kpt 8 0 2] 23.5473 [1.000] 23.8108 [1.000] 24.5364 [1.000] 24.8250 [1.000] 25.9768 [0.001] +[kpt 8 0 3] 26.1230 [0.000] 27.5722 [0.000] 27.5977 [0.000] 28.0012 [0.000] 28.0968 [0.000] +[kpt 8 0 4] 58.5646 [0.000] 71.4042 [0.000] 80.2142 [0.000] 91.1043 [0.000] @@ -1323,19 +1323,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 9 0 0] -60.4343 [1.000] -60.3285 [1.000] -27.2869 [1.000] -27.0676 [1.000] -27.0665 [1.000] -[kpt 9 0 1] -26.9664 [1.000] -26.8328 [1.000] -26.7290 [1.000] 12.2901 [1.000] 18.5394 [1.000] -[kpt 9 0 2] 20.6830 [1.000] 21.5029 [1.000] 22.1514 [1.000] 22.9178 [1.000] 23.1780 [1.000] -[kpt 9 0 3] 24.2838 [1.000] 24.3466 [1.000] 24.7593 [1.000] 26.4275 [0.000] 30.7442 [0.000] -[kpt 9 0 4] 48.8518 [0.000] 58.1797 [0.000] 84.0238 [0.000] 95.3059 [0.000] +[kpt 9 0 0] -60.4895 [1.000] -60.3834 [1.000] -27.3392 [1.000] -27.1216 [1.000] -27.1190 [1.000] +[kpt 9 0 1] -27.0190 [1.000] -26.8862 [1.000] -26.7821 [1.000] 12.2758 [1.000] 18.4931 [1.000] +[kpt 9 0 2] 20.6304 [1.000] 21.4493 [1.000] 22.0980 [1.000] 22.8345 [1.000] 23.1336 [1.000] +[kpt 9 0 3] 24.2354 [1.000] 24.2949 [1.000] 24.7124 [1.000] 26.3784 [0.000] 30.7026 [0.000] +[kpt 9 0 4] 47.8639 [0.000] 57.3728 [0.000] 83.2046 [0.000] 94.4424 [0.000] ------------ SPIN DOWN -------------- -[kpt 9 0 0] -57.0657 [1.000] -56.9472 [1.000] -24.1030 [1.000] -23.8605 [1.000] -23.8567 [1.000] -[kpt 9 0 1] -23.7458 [1.000] -23.5930 [1.000] -23.4787 [1.000] 13.2467 [1.000] 20.2671 [1.000] -[kpt 9 0 2] 22.8936 [1.000] 23.8115 [1.000] 24.5158 [1.000] 25.3231 [1.000] 25.4707 [1.000] -[kpt 9 0 3] 26.9654 [0.000] 27.0345 [0.000] 27.6127 [0.000] 29.2813 [0.000] 32.9267 [0.000] -[kpt 9 0 4] 50.5992 [0.000] 59.9979 [0.000] 85.7673 [0.000] 97.0727 [0.000] +[kpt 9 0 0] -57.1154 [1.000] -56.9965 [1.000] -24.1497 [1.000] -23.9074 [1.000] -23.9057 [1.000] +[kpt 9 0 1] -23.7926 [1.000] -23.6410 [1.000] -23.5261 [1.000] 13.2444 [1.000] 20.2274 [1.000] +[kpt 9 0 2] 22.8439 [1.000] 23.7615 [1.000] 24.4665 [1.000] 25.2342 [1.000] 25.4323 [1.000] +[kpt 9 0 3] 26.9184 [0.000] 26.9910 [0.000] 27.5711 [0.000] 29.2381 [0.000] 32.8923 [0.000] +[kpt 9 0 4] 49.5932 [0.000] 59.2170 [0.000] 84.9400 [0.000] 96.2207 [0.000] @@ -1345,19 +1345,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 10 0 0] -60.4065 [1.000] -60.3492 [1.000] -27.3031 [1.000] -27.1870 [1.000] -27.0064 [1.000] -[kpt 10 0 1] -26.8809 [1.000] -26.8786 [1.000] -26.7482 [1.000] 13.7805 [1.000] 17.3711 [1.000] -[kpt 10 0 2] 21.3590 [1.000] 21.7387 [1.000] 22.1061 [1.000] 22.1718 [1.000] 23.6299 [1.000] -[kpt 10 0 3] 24.2232 [1.000] 24.9781 [1.000] 25.1492 [1.000] 26.3103 [0.000] 28.4554 [0.000] -[kpt 10 0 4] 64.2201 [0.000] 73.3948 [0.000] 80.3792 [0.000] 93.5791 [0.000] +[kpt 10 0 0] -60.4618 [1.000] -60.4042 [1.000] -27.3555 [1.000] -27.2392 [1.000] -27.0607 [1.000] +[kpt 10 0 1] -26.9343 [1.000] -26.9313 [1.000] -26.8013 [1.000] 13.7633 [1.000] 17.3339 [1.000] +[kpt 10 0 2] 21.3040 [1.000] 21.6909 [1.000] 22.0337 [1.000] 22.1157 [1.000] 23.5830 [1.000] +[kpt 10 0 3] 24.1742 [1.000] 24.9313 [1.000] 25.0981 [1.000] 26.2600 [0.000] 28.4086 [0.000] +[kpt 10 0 4] 63.7535 [0.000] 72.7811 [0.000] 79.6700 [0.000] 92.9318 [0.000] ------------ SPIN DOWN -------------- -[kpt 10 0 0] -57.0345 [1.000] -56.9702 [1.000] -24.1221 [1.000] -23.9956 [1.000] -23.7864 [1.000] -[kpt 10 0 1] -23.6476 [1.000] -23.6459 [1.000] -23.5002 [1.000] 14.7926 [1.000] 18.7834 [1.000] -[kpt 10 0 2] 23.6539 [1.000] 24.0843 [1.000] 24.4583 [1.000] 24.5092 [1.000] 26.1829 [0.000] -[kpt 10 0 3] 26.9181 [0.000] 27.8427 [0.000] 27.8552 [0.000] 29.1507 [0.000] 30.8414 [0.000] -[kpt 10 0 4] 66.0404 [0.000] 75.1570 [0.000] 81.8190 [0.000] 95.5242 [0.000] +[kpt 10 0 0] -57.0842 [1.000] -57.0196 [1.000] -24.1688 [1.000] -24.0421 [1.000] -23.8358 [1.000] +[kpt 10 0 1] -23.6947 [1.000] -23.6939 [1.000] -23.5476 [1.000] 14.7871 [1.000] 18.7556 [1.000] +[kpt 10 0 2] 23.6022 [1.000] 24.0412 [1.000] 24.3850 [1.000] 24.4556 [1.000] 26.1412 [0.000] +[kpt 10 0 3] 26.8743 [0.000] 27.8012 [0.000] 27.8090 [0.000] 29.1058 [0.000] 30.8007 [0.000] +[kpt 10 0 4] 65.5814 [0.000] 74.5422 [0.000] 81.1158 [0.000] 94.8798 [0.000] @@ -1367,19 +1367,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 11 0 0] -60.3771 [1.000] -60.3753 [1.000] -27.2804 [1.000] -27.2695 [1.000] -26.9442 [1.000] -[kpt 11 0 1] -26.9398 [1.000] -26.8025 [1.000] -26.7998 [1.000] 15.5447 [1.000] 15.6380 [1.000] -[kpt 11 0 2] 21.4697 [1.000] 21.5576 [1.000] 21.8080 [1.000] 22.1370 [1.000] 24.1029 [1.000] -[kpt 11 0 3] 24.2691 [1.000] 25.6014 [1.000] 25.7136 [0.990] 25.8393 [0.489] 25.8440 [0.446] -[kpt 11 0 4] 53.9706 [0.000] 63.3129 [0.000] 74.8310 [0.000] 80.8062 [0.000] +[kpt 11 0 0] -60.4323 [1.000] -60.4304 [1.000] -27.3322 [1.000] -27.3216 [1.000] -26.9982 [1.000] +[kpt 11 0 1] -26.9933 [1.000] -26.8553 [1.000] -26.8528 [1.000] 15.5170 [1.000] 15.6166 [1.000] +[kpt 11 0 2] 21.3973 [1.000] 21.5015 [1.000] 21.7569 [1.000] 22.0832 [1.000] 24.0511 [1.000] +[kpt 11 0 3] 24.2193 [1.000] 25.5527 [1.000] 25.6668 [0.990] 25.7883 [0.527] 25.7916 [0.496] +[kpt 11 0 4] 53.5679 [0.000] 62.8769 [0.000] 73.1558 [0.000] 79.9931 [0.000] ------------ SPIN DOWN -------------- -[kpt 11 0 0] -57.0017 [1.000] -56.9990 [1.000] -24.1025 [1.000] -24.0864 [1.000] -23.7176 [1.000] -[kpt 11 0 1] -23.7110 [1.000] -23.5620 [1.000] -23.5578 [1.000] 16.6778 [1.000] 16.7862 [1.000] -[kpt 11 0 2] 23.7515 [1.000] 23.8624 [1.000] 24.0549 [1.000] 24.4976 [1.000] 26.7205 [0.000] -[kpt 11 0 3] 26.9426 [0.000] 28.2820 [0.000] 28.4076 [0.000] 28.6223 [0.000] 28.6300 [0.000] -[kpt 11 0 4] 55.6968 [0.000] 64.9475 [0.000] 76.5508 [0.000] 82.6324 [0.000] +[kpt 11 0 0] -57.0513 [1.000] -57.0486 [1.000] -24.1484 [1.000] -24.1327 [1.000] -23.7665 [1.000] +[kpt 11 0 1] -23.7593 [1.000] -23.6091 [1.000] -23.6052 [1.000] 16.6608 [1.000] 16.7763 [1.000] +[kpt 11 0 2] 23.6769 [1.000] 23.8096 [1.000] 24.0074 [1.000] 24.4466 [1.000] 26.6727 [0.000] +[kpt 11 0 3] 26.8979 [0.000] 28.2400 [0.000] 28.3663 [0.000] 28.5767 [0.000] 28.5821 [0.000] +[kpt 11 0 4] 55.2977 [0.000] 64.5226 [0.000] 74.8972 [0.000] 81.8089 [0.000] @@ -1389,19 +1389,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.000000 0.375000 0 ------------- SPIN UP --------------- -[kpt 12 0 0] -60.3895 [1.000] -60.3563 [1.000] -27.3545 [1.000] -27.2929 [1.000] -26.9751 [1.000] -[kpt 12 0 1] -26.9049 [1.000] -26.8007 [1.000] -26.7290 [1.000] 14.9599 [1.000] 16.9573 [1.000] -[kpt 12 0 2] 20.9389 [1.000] 21.2383 [1.000] 23.3048 [1.000] 23.4991 [1.000] 23.8832 [1.000] -[kpt 12 0 3] 24.6858 [1.000] 24.9135 [1.000] 25.9284 [0.035] 26.5869 [0.000] 30.7533 [0.000] -[kpt 12 0 4] 56.3320 [0.000] 65.7518 [0.000] 79.4094 [0.000] 82.7838 [0.000] +[kpt 12 0 0] -60.4446 [1.000] -60.4111 [1.000] -27.4069 [1.000] -27.3449 [1.000] -27.0292 [1.000] +[kpt 12 0 1] -26.9583 [1.000] -26.8535 [1.000] -26.7820 [1.000] 14.9397 [1.000] 16.9244 [1.000] +[kpt 12 0 2] 20.8838 [1.000] 21.1647 [1.000] 23.2517 [1.000] 23.4502 [1.000] 23.8370 [1.000] +[kpt 12 0 3] 24.6366 [1.000] 24.8665 [1.000] 25.8781 [0.039] 26.5379 [0.000] 30.7144 [0.000] +[kpt 12 0 4] 55.6023 [0.000] 65.0639 [0.000] 78.6398 [0.000] 81.7642 [0.000] ------------ SPIN DOWN -------------- -[kpt 12 0 0] -57.0150 [1.000] -56.9772 [1.000] -24.1794 [1.000] -24.1131 [1.000] -23.7517 [1.000] -[kpt 12 0 1] -23.6723 [1.000] -23.5600 [1.000] -23.4786 [1.000] 16.0770 [1.000] 18.4025 [1.000] -[kpt 12 0 2] 23.1884 [1.000] 23.4891 [1.000] 25.5934 [1.000] 26.1334 [0.000] 26.4937 [0.000] -[kpt 12 0 3] 27.3917 [0.000] 27.7930 [0.000] 28.7221 [0.000] 29.4594 [0.000] 33.1386 [0.000] -[kpt 12 0 4] 57.8136 [0.000] 67.3349 [0.000] 81.2002 [0.000] 84.7006 [0.000] +[kpt 12 0 0] -57.0646 [1.000] -57.0262 [1.000] -24.2261 [1.000] -24.1593 [1.000] -23.8009 [1.000] +[kpt 12 0 1] -23.7204 [1.000] -23.6072 [1.000] -23.5261 [1.000] 16.0685 [1.000] 18.3795 [1.000] +[kpt 12 0 2] 23.1364 [1.000] 23.4129 [1.000] 25.5433 [1.000] 26.0894 [0.000] 26.4527 [0.000] +[kpt 12 0 3] 27.3482 [0.000] 27.7513 [0.000] 28.6773 [0.000] 29.4165 [0.000] 33.1062 [0.000] +[kpt 12 0 4] 57.0889 [0.000] 66.6508 [0.000] 80.4357 [0.000] 83.6854 [0.000] @@ -1411,19 +1411,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.000000 0.375000 0 ------------- SPIN UP --------------- -[kpt 13 0 0] -60.3722 [1.000] -60.3702 [1.000] -27.3653 [1.000] -27.3521 [1.000] -26.9391 [1.000] -[kpt 13 0 1] -26.9357 [1.000] -26.7475 [1.000] -26.7465 [1.000] 16.1148 [1.000] 16.1370 [1.000] -[kpt 13 0 2] 20.8033 [1.000] 20.9284 [1.000] 23.5425 [1.000] 23.9655 [1.000] 24.5479 [1.000] -[kpt 13 0 3] 24.6644 [1.000] 26.3321 [0.000] 26.4402 [0.000] 26.4577 [0.000] 27.5980 [0.000] -[kpt 13 0 4] 38.6461 [0.000] 63.7665 [0.000] 78.0113 [0.000] 91.0218 [0.000] +[kpt 13 0 0] -60.4272 [1.000] -60.4251 [1.000] -27.4163 [1.000] -27.4041 [1.000] -26.9930 [1.000] +[kpt 13 0 1] -26.9892 [1.000] -26.8005 [1.000] -26.7995 [1.000] 16.0887 [1.000] 16.1125 [1.000] +[kpt 13 0 2] 20.7332 [1.000] 20.8727 [1.000] 23.5165 [1.000] 23.9187 [1.000] 24.5042 [1.000] +[kpt 13 0 3] 24.6173 [1.000] 26.3086 [0.000] 26.3910 [0.000] 26.4131 [0.000] 27.5446 [0.000] +[kpt 13 0 4] 38.6865 [0.000] 62.8310 [0.000] 76.8004 [0.000] 90.3385 [0.000] ------------ SPIN DOWN -------------- -[kpt 13 0 0] -56.9954 [1.000] -56.9926 [1.000] -24.1979 [1.000] -24.1777 [1.000] -23.7112 [1.000] -[kpt 13 0 1] -23.7062 [1.000] -23.4997 [1.000] -23.4982 [1.000] 17.4179 [1.000] 17.4475 [1.000] -[kpt 13 0 2] 23.0031 [1.000] 23.1744 [1.000] 25.8189 [0.670] 26.5818 [0.000] 27.2765 [0.000] -[kpt 13 0 3] 27.4626 [0.000] 28.7872 [0.000] 29.2938 [0.000] 29.3029 [0.000] 29.9852 [0.000] -[kpt 13 0 4] 40.4492 [0.000] 65.3735 [0.000] 79.8835 [0.000] 92.8903 [0.000] +[kpt 13 0 0] -57.0448 [1.000] -57.0419 [1.000] -24.2425 [1.000] -24.2239 [1.000] -23.7601 [1.000] +[kpt 13 0 1] -23.7544 [1.000] -23.5471 [1.000] -23.5456 [1.000] 17.4034 [1.000] 17.4341 [1.000] +[kpt 13 0 2] 22.9313 [1.000] 23.1217 [1.000] 25.8131 [0.309] 26.5398 [0.000] 27.2394 [0.000] +[kpt 13 0 3] 27.4207 [0.000] 28.7673 [0.000] 29.2506 [0.000] 29.2586 [0.000] 29.9371 [0.000] +[kpt 13 0 4] 40.4942 [0.000] 64.4407 [0.000] 78.6775 [0.000] 92.2065 [0.000] @@ -1433,19 +1433,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.000000 0.500000 0 ------------- SPIN UP --------------- -[kpt 14 0 0] -60.3682 [1.000] -60.3671 [1.000] -27.4060 [1.000] -27.3794 [1.000] -26.9345 [1.000] -[kpt 14 0 1] -26.9335 [1.000] -26.7278 [1.000] -26.7271 [1.000] 16.2689 [1.000] 16.3007 [1.000] -[kpt 14 0 2] 20.6713 [1.000] 20.7050 [1.000] 23.3632 [1.000] 24.5019 [1.000] 24.5358 [1.000] -[kpt 14 0 3] 24.9847 [1.000] 25.0062 [1.000] 26.6565 [0.000] 26.6568 [0.000] 30.8485 [0.000] -[kpt 14 0 4] 30.8514 [0.000] 65.4053 [0.000] 71.5751 [0.000] 86.6517 [0.000] +[kpt 14 0 0] -60.4230 [1.000] -60.4219 [1.000] -27.4563 [1.000] -27.4319 [1.000] -26.9884 [1.000] +[kpt 14 0 1] -26.9871 [1.000] -26.7809 [1.000] -26.7800 [1.000] 16.2397 [1.000] 16.2738 [1.000] +[kpt 14 0 2] 20.6063 [1.000] 20.6496 [1.000] 23.5717 [1.000] 24.4568 [1.000] 24.4893 [1.000] +[kpt 14 0 3] 24.9386 [1.000] 24.9626 [1.000] 26.6077 [0.000] 26.6080 [0.000] 30.8100 [0.000] +[kpt 14 0 4] 30.8131 [0.000] 64.6626 [0.000] 70.7331 [0.000] 85.9983 [0.000] ------------ SPIN DOWN -------------- -[kpt 14 0 0] -56.9900 [1.000] -56.9884 [1.000] -24.2477 [1.000] -24.2065 [1.000] -23.7049 [1.000] -[kpt 14 0 1] -23.7035 [1.000] -23.4770 [1.000] -23.4761 [1.000] 17.6546 [1.000] 17.6952 [1.000] -[kpt 14 0 2] 22.8707 [1.000] 22.9285 [1.000] 24.3658 [1.000] 27.2417 [0.000] 27.2909 [0.000] -[kpt 14 0 3] 27.8767 [0.000] 27.8958 [0.000] 29.5380 [0.000] 29.5385 [0.000] 33.2831 [0.000] -[kpt 14 0 4] 33.2836 [0.000] 66.8321 [0.000] 73.2784 [0.000] 88.3560 [0.000] +[kpt 14 0 0] -57.0391 [1.000] -57.0374 [1.000] -24.2913 [1.000] -24.2533 [1.000] -23.7536 [1.000] +[kpt 14 0 1] -23.7518 [1.000] -23.5245 [1.000] -23.5235 [1.000] 17.6358 [1.000] 17.6793 [1.000] +[kpt 14 0 2] 22.8081 [1.000] 22.8761 [1.000] 24.5869 [1.000] 27.2016 [0.000] 27.2484 [0.000] +[kpt 14 0 3] 27.8363 [0.000] 27.8550 [0.000] 29.4954 [0.000] 29.4959 [0.000] 33.2508 [0.000] +[kpt 14 0 4] 33.2515 [0.000] 66.0883 [0.000] 72.4344 [0.000] 87.7015 [0.000] @@ -1455,19 +1455,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 15 0 0] -60.4699 [1.000] -60.3064 [1.000] -27.1956 [1.000] -27.1945 [1.000] -27.0716 [1.000] -[kpt 15 0 1] -26.8854 [1.000] -26.7460 [1.000] -26.7459 [1.000] 10.6825 [1.000] 19.1376 [1.000] -[kpt 15 0 2] 19.2693 [1.000] 22.0962 [1.000] 22.1007 [1.000] 23.3077 [1.000] 23.6473 [1.000] -[kpt 15 0 3] 24.4833 [1.000] 24.4970 [1.000] 25.9162 [0.054] 25.9256 [0.039] 32.3006 [0.000] -[kpt 15 0 4] 58.8326 [0.000] 68.5187 [0.000] 81.4341 [0.000] 92.5430 [0.000] +[kpt 15 0 0] -60.5250 [1.000] -60.3616 [1.000] -27.2492 [1.000] -27.2478 [1.000] -27.1242 [1.000] +[kpt 15 0 1] -26.9382 [1.000] -26.7992 [1.000] -26.7990 [1.000] 10.6704 [1.000] 19.0832 [1.000] +[kpt 15 0 2] 19.2182 [1.000] 22.0463 [1.000] 22.0481 [1.000] 23.2573 [1.000] 23.5901 [1.000] +[kpt 15 0 3] 24.4355 [1.000] 24.4495 [1.000] 25.8650 [0.062] 25.8734 [0.046] 32.2316 [0.000] +[kpt 15 0 4] 58.2709 [0.000] 67.9508 [0.000] 80.4729 [0.000] 91.8701 [0.000] ------------ SPIN DOWN -------------- -[kpt 15 0 0] -57.1057 [1.000] -56.9239 [1.000] -23.9986 [1.000] -23.9969 [1.000] -23.8628 [1.000] -[kpt 15 0 1] -23.6558 [1.000] -23.4974 [1.000] -23.4972 [1.000] 11.6041 [1.000] 21.2137 [1.000] -[kpt 15 0 2] 21.3872 [1.000] 24.4781 [1.000] 24.4842 [1.000] 25.7564 [0.953] 25.9370 [0.026] -[kpt 15 0 3] 27.2869 [0.000] 27.3066 [0.000] 28.7044 [0.000] 28.7171 [0.000] 33.9602 [0.000] -[kpt 15 0 4] 60.4404 [0.000] 70.5089 [0.000] 83.2910 [0.000] 94.3519 [0.000] +[kpt 15 0 0] -57.1553 [1.000] -56.9735 [1.000] -24.0471 [1.000] -24.0450 [1.000] -23.9098 [1.000] +[kpt 15 0 1] -23.7030 [1.000] -23.5451 [1.000] -23.5448 [1.000] 11.6042 [1.000] 21.1620 [1.000] +[kpt 15 0 2] 21.3397 [1.000] 24.4331 [1.000] 24.4356 [1.000] 25.7085 [0.954] 25.8850 [0.031] +[kpt 15 0 3] 27.2440 [0.000] 27.2641 [0.000] 28.6585 [0.000] 28.6698 [0.000] 33.9017 [0.000] +[kpt 15 0 4] 59.8878 [0.000] 69.9416 [0.000] 82.3279 [0.000] 93.6800 [0.000] @@ -1477,19 +1477,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 16 0 0] -60.4471 [1.000] -60.3204 [1.000] -27.2326 [1.000] -27.1462 [1.000] -26.9957 [1.000] -[kpt 16 0 1] -26.9922 [1.000] -26.7953 [1.000] -26.7514 [1.000] 11.6709 [1.000] 19.3866 [1.000] -[kpt 16 0 2] 19.5807 [1.000] 21.8404 [1.000] 21.9653 [1.000] 22.6026 [1.000] 24.0170 [1.000] -[kpt 16 0 3] 24.1165 [1.000] 24.7919 [1.000] 24.9653 [1.000] 25.8307 [0.567] 29.9671 [0.000] -[kpt 16 0 4] 54.5564 [0.000] 63.7479 [0.000] 70.0145 [0.000] 92.1459 [0.000] +[kpt 16 0 0] -60.5023 [1.000] -60.3755 [1.000] -27.2858 [1.000] -27.1993 [1.000] -27.0485 [1.000] +[kpt 16 0 1] -27.0449 [1.000] -26.8486 [1.000] -26.8045 [1.000] 11.6575 [1.000] 19.3341 [1.000] +[kpt 16 0 2] 19.5289 [1.000] 21.7892 [1.000] 21.9121 [1.000] 22.5473 [1.000] 23.9657 [1.000] +[kpt 16 0 3] 24.0685 [1.000] 24.7444 [1.000] 24.9003 [1.000] 25.7807 [0.595] 29.9214 [0.000] +[kpt 16 0 4] 53.3963 [0.000] 63.2244 [0.000] 69.2264 [0.000] 91.4853 [0.000] ------------ SPIN DOWN -------------- -[kpt 16 0 0] -57.0801 [1.000] -56.9386 [1.000] -24.0416 [1.000] -23.9459 [1.000] -23.7780 [1.000] -[kpt 16 0 1] -23.7764 [1.000] -23.5521 [1.000] -23.5035 [1.000] 12.6120 [1.000] 21.2708 [1.000] -[kpt 16 0 2] 21.6859 [1.000] 24.1845 [1.000] 24.3283 [1.000] 24.8308 [1.000] 26.5926 [0.000] -[kpt 16 0 3] 26.8593 [0.000] 27.6061 [0.000] 27.6498 [0.000] 28.5499 [0.000] 31.9965 [0.000] -[kpt 16 0 4] 56.3249 [0.000] 65.6800 [0.000] 71.8975 [0.000] 93.9608 [0.000] +[kpt 16 0 0] -57.1297 [1.000] -56.9881 [1.000] -24.0894 [1.000] -23.9936 [1.000] -23.8251 [1.000] +[kpt 16 0 1] -23.8235 [1.000] -23.5999 [1.000] -23.5511 [1.000] 12.6108 [1.000] 21.2234 [1.000] +[kpt 16 0 2] 21.6374 [1.000] 24.1379 [1.000] 24.2788 [1.000] 24.7792 [1.000] 26.5462 [0.000] +[kpt 16 0 3] 26.8161 [0.000] 27.5428 [0.000] 27.6059 [0.000] 28.5051 [0.000] 31.9582 [0.000] +[kpt 16 0 4] 55.1474 [0.000] 65.1820 [0.000] 71.1067 [0.000] 93.3042 [0.000] @@ -1499,19 +1499,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 17 0 0] -60.4144 [1.000] -60.3464 [1.000] -27.2417 [1.000] -27.1056 [1.000] -27.0612 [1.000] -[kpt 17 0 1] -26.9175 [1.000] -26.8699 [1.000] -26.7863 [1.000] 13.2376 [1.000] 17.5716 [1.000] -[kpt 17 0 2] 20.3405 [1.000] 21.8070 [1.000] 21.9117 [1.000] 22.5816 [1.000] 23.7155 [1.000] -[kpt 17 0 3] 24.1006 [1.000] 24.7629 [1.000] 25.0978 [1.000] 25.2345 [1.000] 27.2246 [0.000] -[kpt 17 0 4] 57.8989 [0.000] 64.6778 [0.000] 77.9434 [0.000] 90.7165 [0.000] +[kpt 17 0 0] -60.4696 [1.000] -60.4015 [1.000] -27.2945 [1.000] -27.1581 [1.000] -27.1145 [1.000] +[kpt 17 0 1] -26.9705 [1.000] -26.9232 [1.000] -26.8393 [1.000] 13.2215 [1.000] 17.5309 [1.000] +[kpt 17 0 2] 20.2876 [1.000] 21.7527 [1.000] 21.8584 [1.000] 22.5180 [1.000] 23.6656 [1.000] +[kpt 17 0 3] 24.0364 [1.000] 24.7122 [1.000] 25.0506 [1.000] 25.1867 [1.000] 27.1724 [0.000] +[kpt 17 0 4] 57.3234 [0.000] 63.7665 [0.000] 76.2222 [0.000] 90.4117 [0.000] ------------ SPIN DOWN -------------- -[kpt 17 0 0] -57.0433 [1.000] -56.9676 [1.000] -24.0564 [1.000] -23.9046 [1.000] -23.8499 [1.000] -[kpt 17 0 1] -23.6899 [1.000] -23.6346 [1.000] -23.5423 [1.000] 14.2189 [1.000] 18.8890 [1.000] -[kpt 17 0 2] 22.5412 [1.000] 24.1761 [1.000] 24.2499 [1.000] 24.9853 [1.000] 26.3689 [0.000] -[kpt 17 0 3] 26.6657 [0.000] 27.4247 [0.000] 27.8426 [0.000] 27.9556 [0.000] 29.7744 [0.000] -[kpt 17 0 4] 59.6100 [0.000] 66.5664 [0.000] 79.6638 [0.000] 92.3821 [0.000] +[kpt 17 0 0] -57.0930 [1.000] -57.0171 [1.000] -24.1036 [1.000] -23.9513 [1.000] -23.8979 [1.000] +[kpt 17 0 1] -23.7374 [1.000] -23.6824 [1.000] -23.5899 [1.000] 14.2147 [1.000] 18.8575 [1.000] +[kpt 17 0 2] 22.4915 [1.000] 24.1253 [1.000] 24.2005 [1.000] 24.9219 [1.000] 26.3235 [0.000] +[kpt 17 0 3] 26.6025 [0.000] 27.3788 [0.000] 27.8006 [0.000] 27.9138 [0.000] 29.7275 [0.000] +[kpt 17 0 4] 59.0420 [0.000] 65.6484 [0.000] 77.9480 [0.000] 92.0784 [0.000] @@ -1521,19 +1521,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 18]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 18 0 0] -60.3795 [1.000] -60.3783 [1.000] -27.2000 [1.000] -27.1920 [1.000] -26.9674 [1.000] -[kpt 18 0 1] -26.9597 [1.000] -26.8450 [1.000] -26.8427 [1.000] 15.2229 [1.000] 15.2865 [1.000] -[kpt 18 0 2] 21.0976 [1.000] 21.3407 [1.000] 22.2214 [1.000] 22.3338 [1.000] 23.5157 [1.000] -[kpt 18 0 3] 23.6919 [1.000] 25.0018 [1.000] 25.0329 [1.000] 25.8179 [0.678] 25.8690 [0.243] -[kpt 18 0 4] 56.4807 [0.000] 70.2912 [0.000] 78.7166 [0.000] 86.5788 [0.000] +[kpt 18 0 0] -60.4347 [1.000] -60.4335 [1.000] -27.2524 [1.000] -27.2444 [1.000] -27.0204 [1.000] +[kpt 18 0 1] -27.0131 [1.000] -26.8980 [1.000] -26.8958 [1.000] 15.1974 [1.000] 15.2645 [1.000] +[kpt 18 0 2] 21.0390 [1.000] 21.2875 [1.000] 22.1545 [1.000] 22.2799 [1.000] 23.4558 [1.000] +[kpt 18 0 3] 23.6388 [1.000] 24.9558 [1.000] 24.9852 [1.000] 25.7644 [0.728] 25.8201 [0.257] +[kpt 18 0 4] 55.5517 [0.000] 69.4778 [0.000] 77.8873 [0.000] 85.2707 [0.000] ------------ SPIN DOWN -------------- -[kpt 18 0 0] -57.0046 [1.000] -57.0029 [1.000] -24.0123 [1.000] -24.0005 [1.000] -23.7455 [1.000] -[kpt 18 0 1] -23.7340 [1.000] -23.6085 [1.000] -23.6050 [1.000] 16.2900 [1.000] 16.3604 [1.000] -[kpt 18 0 2] 23.3667 [1.000] 23.6928 [1.000] 24.5605 [1.000] 24.7045 [1.000] 26.0455 [0.000] -[kpt 18 0 3] 26.2767 [0.000] 27.7673 [0.000] 27.8105 [0.000] 28.5284 [0.000] 28.5876 [0.000] -[kpt 18 0 4] 58.1793 [0.000] 71.8464 [0.000] 80.6532 [0.000] 88.4033 [0.000] +[kpt 18 0 0] -57.0543 [1.000] -57.0526 [1.000] -24.0590 [1.000] -24.0471 [1.000] -23.7930 [1.000] +[kpt 18 0 1] -23.7820 [1.000] -23.6560 [1.000] -23.6526 [1.000] 16.2756 [1.000] 16.3499 [1.000] +[kpt 18 0 2] 23.3088 [1.000] 23.6430 [1.000] 24.4935 [1.000] 24.6545 [1.000] 25.9879 [0.001] +[kpt 18 0 3] 26.2277 [0.000] 27.7268 [0.000] 27.7679 [0.000] 28.4796 [0.000] 28.5440 [0.000] +[kpt 18 0 4] 57.2552 [0.000] 71.0263 [0.000] 79.8267 [0.000] 87.0993 [0.000] @@ -1543,19 +1543,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 19]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 19 0 0] -60.4289 [1.000] -60.3315 [1.000] -27.2611 [1.000] -27.1228 [1.000] -27.0957 [1.000] -[kpt 19 0 1] -26.9167 [1.000] -26.8232 [1.000] -26.7490 [1.000] 12.6250 [1.000] 19.2021 [1.000] -[kpt 19 0 2] 21.0311 [1.000] 21.4534 [1.000] 21.6908 [1.000] 21.8074 [1.000] 24.3633 [1.000] -[kpt 19 0 3] 24.4311 [1.000] 24.7316 [1.000] 24.8509 [1.000] 26.0784 [0.000] 30.8648 [0.000] -[kpt 19 0 4] 66.1771 [0.000] 77.2240 [0.000] 90.8764 [0.000] 112.9564 [0.000] +[kpt 19 0 0] -60.4841 [1.000] -60.3865 [1.000] -27.3136 [1.000] -27.1769 [1.000] -27.1482 [1.000] +[kpt 19 0 1] -26.9696 [1.000] -26.8765 [1.000] -26.8020 [1.000] 12.6100 [1.000] 19.1543 [1.000] +[kpt 19 0 2] 20.9800 [1.000] 21.3995 [1.000] 21.6316 [1.000] 21.7547 [1.000] 24.3147 [1.000] +[kpt 19 0 3] 24.3690 [1.000] 24.6843 [1.000] 24.7993 [1.000] 26.0284 [0.000] 30.8250 [0.000] +[kpt 19 0 4] 64.9153 [0.000] 76.4976 [0.000] 89.7637 [0.000] 111.5446 [0.000] ------------ SPIN DOWN -------------- -[kpt 19 0 0] -57.0596 [1.000] -56.9508 [1.000] -24.0727 [1.000] -23.9187 [1.000] -23.8930 [1.000] -[kpt 19 0 1] -23.6888 [1.000] -23.5828 [1.000] -23.5009 [1.000] 13.5877 [1.000] 21.0165 [1.000] -[kpt 19 0 2] 23.3453 [1.000] 23.7585 [1.000] 23.8987 [1.000] 24.1457 [1.000] 26.9952 [0.000] -[kpt 19 0 3] 27.1342 [0.000] 27.5042 [0.000] 27.5785 [0.000] 28.8913 [0.000] 32.9326 [0.000] -[kpt 19 0 4] 68.0455 [0.000] 79.1093 [0.000] 92.7050 [0.000] 114.5191 [0.000] +[kpt 19 0 0] -57.1093 [1.000] -57.0001 [1.000] -24.1196 [1.000] -23.9680 [1.000] -23.9398 [1.000] +[kpt 19 0 1] -23.7362 [1.000] -23.6307 [1.000] -23.5483 [1.000] 13.5848 [1.000] 20.9759 [1.000] +[kpt 19 0 2] 23.2981 [1.000] 23.7082 [1.000] 23.8411 [1.000] 24.0972 [1.000] 26.9339 [0.000] +[kpt 19 0 3] 27.0906 [0.000] 27.4576 [0.000] 27.5365 [0.000] 28.8469 [0.000] 32.8996 [0.000] +[kpt 19 0 4] 66.7797 [0.000] 78.3767 [0.000] 91.5976 [0.000] 113.1196 [0.000] @@ -1565,19 +1565,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 20]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 20 0 0] -60.4031 [1.000] -60.3497 [1.000] -27.2900 [1.000] -27.1977 [1.000] -27.0529 [1.000] -[kpt 20 0 1] -26.8841 [1.000] -26.8489 [1.000] -26.7605 [1.000] 14.1195 [1.000] 17.8826 [1.000] -[kpt 20 0 2] 21.0807 [1.000] 21.2816 [1.000] 21.8674 [1.000] 22.0804 [1.000] 24.0685 [1.000] -[kpt 20 0 3] 24.2417 [1.000] 24.9490 [1.000] 25.7363 [0.977] 25.7839 [0.880] 28.8885 [0.000] -[kpt 20 0 4] 54.4456 [0.000] 62.5894 [0.000] 85.7442 [0.000] 91.5974 [0.000] +[kpt 20 0 0] -60.4583 [1.000] -60.4047 [1.000] -27.3423 [1.000] -27.2500 [1.000] -27.1067 [1.000] +[kpt 20 0 1] -26.9376 [1.000] -26.9017 [1.000] -26.8135 [1.000] 14.1012 [1.000] 17.8431 [1.000] +[kpt 20 0 2] 21.0230 [1.000] 21.2263 [1.000] 21.8122 [1.000] 22.0133 [1.000] 24.0144 [1.000] +[kpt 20 0 3] 24.1933 [1.000] 24.9019 [1.000] 25.6855 [0.980] 25.7339 [0.891] 28.8412 [0.000] +[kpt 20 0 4] 53.5627 [0.000] 61.5297 [0.000] 84.9765 [0.000] 91.0460 [0.000] ------------ SPIN DOWN -------------- -[kpt 20 0 0] -57.0306 [1.000] -56.9707 [1.000] -24.1087 [1.000] -24.0072 [1.000] -23.8405 [1.000] -[kpt 20 0 1] -23.6502 [1.000] -23.6131 [1.000] -23.5136 [1.000] 15.1363 [1.000] 19.3382 [1.000] -[kpt 20 0 2] 23.3073 [1.000] 23.5666 [1.000] 24.1837 [1.000] 24.4241 [1.000] 26.6795 [0.000] -[kpt 20 0 3] 26.9684 [0.000] 27.8152 [0.000] 28.4602 [0.000] 28.5245 [0.000] 31.3117 [0.000] -[kpt 20 0 4] 56.2514 [0.000] 64.3583 [0.000] 87.4158 [0.000] 93.2158 [0.000] +[kpt 20 0 0] -57.0803 [1.000] -57.0200 [1.000] -24.1553 [1.000] -24.0538 [1.000] -23.8893 [1.000] +[kpt 20 0 1] -23.6983 [1.000] -23.6604 [1.000] -23.5611 [1.000] 15.1296 [1.000] 19.3080 [1.000] +[kpt 20 0 2] 23.2511 [1.000] 23.5145 [1.000] 24.1317 [1.000] 24.3559 [1.000] 26.6294 [0.000] +[kpt 20 0 3] 26.9250 [0.000] 27.7734 [0.000] 28.4146 [0.000] 28.4800 [0.000] 31.2711 [0.000] +[kpt 20 0 4] 55.3489 [0.000] 63.3180 [0.000] 86.6516 [0.000] 92.6656 [0.000] @@ -1587,19 +1587,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 21]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 21 0 0] -60.3753 [1.000] -60.3741 [1.000] -27.2781 [1.000] -27.2649 [1.000] -26.9665 [1.000] -[kpt 21 0 1] -26.9627 [1.000] -26.7947 [1.000] -26.7934 [1.000] 15.9293 [1.000] 16.0328 [1.000] -[kpt 21 0 2] 21.1300 [1.000] 21.3242 [1.000] 21.7471 [1.000] 22.1307 [1.000] 24.1352 [1.000] -[kpt 21 0 3] 24.2410 [1.000] 25.1200 [1.000] 25.1632 [1.000] 26.7341 [0.000] 26.8353 [0.000] -[kpt 21 0 4] 50.6589 [0.000] 67.6544 [0.000] 69.0750 [0.000] 80.6831 [0.000] +[kpt 21 0 0] -60.4304 [1.000] -60.4292 [1.000] -27.3300 [1.000] -27.3170 [1.000] -27.0203 [1.000] +[kpt 21 0 1] -27.0162 [1.000] -26.8477 [1.000] -26.8464 [1.000] 15.9009 [1.000] 16.0103 [1.000] +[kpt 21 0 2] 21.0659 [1.000] 21.2674 [1.000] 21.6866 [1.000] 22.0773 [1.000] 24.0841 [1.000] +[kpt 21 0 3] 24.1911 [1.000] 25.0738 [1.000] 25.1164 [1.000] 26.6818 [0.000] 26.7870 [0.000] +[kpt 21 0 4] 50.3251 [0.000] 66.9007 [0.000] 68.3821 [0.000] 80.1246 [0.000] ------------ SPIN DOWN -------------- -[kpt 21 0 0] -56.9996 [1.000] -56.9976 [1.000] -24.1004 [1.000] -24.0809 [1.000] -23.7432 [1.000] -[kpt 21 0 1] -23.7374 [1.000] -23.5522 [1.000] -23.5501 [1.000] 17.0795 [1.000] 17.1981 [1.000] -[kpt 21 0 2] 23.3634 [1.000] 23.6196 [1.000] 23.9671 [1.000] 24.4539 [1.000] 26.7837 [0.000] -[kpt 21 0 3] 26.9219 [0.000] 27.9000 [0.000] 27.9597 [0.000] 29.4663 [0.000] 29.5619 [0.000] -[kpt 21 0 4] 52.4054 [0.000] 69.0796 [0.000] 70.8051 [0.000] 82.4473 [0.000] +[kpt 21 0 0] -57.0491 [1.000] -57.0472 [1.000] -24.1464 [1.000] -24.1271 [1.000] -23.7917 [1.000] +[kpt 21 0 1] -23.7855 [1.000] -23.5996 [1.000] -23.5975 [1.000] 17.0619 [1.000] 17.1871 [1.000] +[kpt 21 0 2] 23.3006 [1.000] 23.5653 [1.000] 23.9079 [1.000] 24.4040 [1.000] 26.7372 [0.000] +[kpt 21 0 3] 26.8770 [0.000] 27.8598 [0.000] 27.9183 [0.000] 29.4193 [0.000] 29.5190 [0.000] +[kpt 21 0 4] 52.0790 [0.000] 68.3376 [0.000] 70.1050 [0.000] 81.8916 [0.000] @@ -1609,19 +1609,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 22]: 0.125000 0.375000 0 ------------- SPIN UP --------------- -[kpt 22 0 0] -60.3869 [1.000] -60.3552 [1.000] -27.3278 [1.000] -27.2846 [1.000] -27.0105 [1.000] -[kpt 22 0 1] -26.9126 [1.000] -26.7950 [1.000] -26.7514 [1.000] 15.3666 [1.000] 17.4477 [1.000] -[kpt 22 0 2] 20.9041 [1.000] 21.0771 [1.000] 22.6542 [1.000] 23.4106 [1.000] 24.1022 [1.000] -[kpt 22 0 3] 24.5767 [1.000] 24.9157 [1.000] 26.1389 [0.000] 26.6653 [0.000] 30.6862 [0.000] -[kpt 22 0 4] 52.0626 [0.000] 68.8907 [0.000] 77.5267 [0.000] 89.6001 [0.000] +[kpt 22 0 0] -60.4421 [1.000] -60.4099 [1.000] -27.3802 [1.000] -27.3366 [1.000] -27.0645 [1.000] +[kpt 22 0 1] -26.9660 [1.000] -26.8480 [1.000] -26.8044 [1.000] 15.3451 [1.000] 17.4115 [1.000] +[kpt 22 0 2] 20.8490 [1.000] 21.0036 [1.000] 22.6007 [1.000] 23.3615 [1.000] 24.0544 [1.000] +[kpt 22 0 3] 24.5287 [1.000] 24.8686 [1.000] 26.0884 [0.000] 26.6157 [0.000] 30.6480 [0.000] +[kpt 22 0 4] 51.3794 [0.000] 68.4603 [0.000] 76.9395 [0.000] 88.4575 [0.000] ------------ SPIN DOWN -------------- -[kpt 22 0 0] -57.0121 [1.000] -56.9756 [1.000] -24.1491 [1.000] -24.1038 [1.000] -23.7927 [1.000] -[kpt 22 0 1] -23.6814 [1.000] -23.5525 [1.000] -23.5036 [1.000] 16.4940 [1.000] 18.9428 [1.000] -[kpt 22 0 2] 23.1449 [1.000] 23.3037 [1.000] 24.9077 [1.000] 26.0185 [0.001] 26.7409 [0.000] -[kpt 22 0 3] 27.3407 [0.000] 27.7940 [0.000] 28.9655 [0.000] 29.4294 [0.000] 32.9965 [0.000] -[kpt 22 0 4] 53.6995 [0.000] 70.6548 [0.000] 79.2818 [0.000] 91.3519 [0.000] +[kpt 22 0 0] -57.0617 [1.000] -57.0246 [1.000] -24.1958 [1.000] -24.1500 [1.000] -23.8416 [1.000] +[kpt 22 0 1] -23.7295 [1.000] -23.5999 [1.000] -23.5511 [1.000] 16.4841 [1.000] 18.9161 [1.000] +[kpt 22 0 2] 23.0928 [1.000] 23.2277 [1.000] 24.8578 [1.000] 25.9740 [0.001] 26.6982 [0.000] +[kpt 22 0 3] 27.2980 [0.000] 27.7522 [0.000] 28.9207 [0.000] 29.3853 [0.000] 32.9646 [0.000] +[kpt 22 0 4] 53.0239 [0.000] 70.2285 [0.000] 78.6939 [0.000] 90.2074 [0.000] @@ -1631,19 +1631,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 23]: 0.125000 0.375000 0 ------------- SPIN UP --------------- -[kpt 23 0 0] -60.3700 [1.000] -60.3691 [1.000] -27.3453 [1.000] -27.3299 [1.000] -26.9589 [1.000] -[kpt 23 0 1] -26.9548 [1.000] -26.7624 [1.000] -26.7618 [1.000] 16.5404 [1.000] 16.5968 [1.000] -[kpt 23 0 2] 20.7520 [1.000] 20.8972 [1.000] 23.1162 [1.000] 23.9057 [1.000] 24.5259 [1.000] -[kpt 23 0 3] 24.6389 [1.000] 25.2873 [1.000] 25.5436 [1.000] 27.8416 [0.000] 28.4531 [0.000] -[kpt 23 0 4] 38.2444 [0.000] 73.2508 [0.000] 76.5261 [0.000] 87.1941 [0.000] +[kpt 23 0 0] -60.4250 [1.000] -60.4240 [1.000] -27.3959 [1.000] -27.3822 [1.000] -27.0127 [1.000] +[kpt 23 0 1] -27.0083 [1.000] -26.8154 [1.000] -26.8148 [1.000] 16.5147 [1.000] 16.5679 [1.000] +[kpt 23 0 2] 20.6819 [1.000] 20.8409 [1.000] 23.1052 [1.000] 23.8577 [1.000] 24.4810 [1.000] +[kpt 23 0 3] 24.5906 [1.000] 25.2452 [1.000] 25.4926 [1.000] 27.8119 [0.000] 28.4045 [0.000] +[kpt 23 0 4] 38.3192 [0.000] 71.7388 [0.000] 76.0327 [0.000] 86.4087 [0.000] ------------ SPIN DOWN -------------- -[kpt 23 0 0] -56.9927 [1.000] -56.9914 [1.000] -24.1758 [1.000] -24.1522 [1.000] -23.7343 [1.000] -[kpt 23 0 1] -23.7282 [1.000] -23.5159 [1.000] -23.5150 [1.000] 17.8629 [1.000] 17.9388 [1.000] -[kpt 23 0 2] 22.9338 [1.000] 23.1366 [1.000] 25.2481 [1.000] 26.4657 [0.000] 27.2603 [0.000] -[kpt 23 0 3] 27.4126 [0.000] 28.0839 [0.000] 28.2939 [0.000] 30.4795 [0.000] 31.0006 [0.000] -[kpt 23 0 4] 39.9336 [0.000] 75.0308 [0.000] 78.1804 [0.000] 89.0459 [0.000] +[kpt 23 0 0] -57.0420 [1.000] -57.0406 [1.000] -24.2200 [1.000] -24.1988 [1.000] -23.7829 [1.000] +[kpt 23 0 1] -23.7764 [1.000] -23.5633 [1.000] -23.5624 [1.000] 17.8492 [1.000] 17.9206 [1.000] +[kpt 23 0 2] 22.8629 [1.000] 23.0833 [1.000] 25.2573 [1.000] 26.4220 [0.000] 27.2210 [0.000] +[kpt 23 0 3] 27.3690 [0.000] 28.0455 [0.000] 28.2491 [0.000] 30.4523 [0.000] 30.9584 [0.000] +[kpt 23 0 4] 40.0114 [0.000] 73.5352 [0.000] 77.6772 [0.000] 88.2590 [0.000] @@ -1653,19 +1653,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 24]: 0.125000 0.500000 0 ------------- SPIN UP --------------- -[kpt 24 0 0] -60.3687 [1.000] -60.3659 [1.000] -27.3794 [1.000] -27.3546 [1.000] -26.9512 [1.000] -[kpt 24 0 1] -26.9504 [1.000] -26.7515 [1.000] -26.7508 [1.000] 16.7427 [1.000] 16.7647 [1.000] -[kpt 24 0 2] 20.6301 [1.000] 20.7034 [1.000] 22.6834 [1.000] 24.5937 [1.000] 24.6141 [1.000] -[kpt 24 0 3] 24.9985 [1.000] 25.0013 [1.000] 25.9197 [0.047] 28.0995 [0.000] 30.7468 [0.000] -[kpt 24 0 4] 30.7500 [0.000] 55.3116 [0.000] 79.0966 [0.000] 98.0809 [0.000] +[kpt 24 0 0] -60.4236 [1.000] -60.4206 [1.000] -27.4298 [1.000] -27.4068 [1.000] -27.0052 [1.000] +[kpt 24 0 1] -27.0038 [1.000] -26.8045 [1.000] -26.8038 [1.000] 16.7131 [1.000] 16.7346 [1.000] +[kpt 24 0 2] 20.5654 [1.000] 20.6470 [1.000] 22.8383 [1.000] 24.5475 [1.000] 24.5679 [1.000] +[kpt 24 0 3] 24.9514 [1.000] 24.9547 [1.000] 25.8671 [0.058] 28.1601 [0.000] 30.7090 [0.000] +[kpt 24 0 4] 30.7122 [0.000] 54.7743 [0.000] 78.4317 [0.000] 97.0647 [0.000] ------------ SPIN DOWN -------------- -[kpt 24 0 0] -56.9910 [1.000] -56.9873 [1.000] -24.2175 [1.000] -24.1791 [1.000] -23.7243 [1.000] -[kpt 24 0 1] -23.7231 [1.000] -23.5036 [1.000] -23.5027 [1.000] 18.1672 [1.000] 18.1949 [1.000] -[kpt 24 0 2] 22.8003 [1.000] 22.9228 [1.000] 23.9808 [1.000] 27.3616 [0.000] 27.3878 [0.000] -[kpt 24 0 3] 27.8938 [0.000] 27.8974 [0.000] 28.6842 [0.000] 30.6413 [0.000] 33.1224 [0.000] -[kpt 24 0 4] 33.1232 [0.000] 56.6804 [0.000] 80.7278 [0.000] 99.7260 [0.000] +[kpt 24 0 0] -57.0403 [1.000] -57.0362 [1.000] -24.2613 [1.000] -24.2257 [1.000] -23.7732 [1.000] +[kpt 24 0 1] -23.7712 [1.000] -23.5510 [1.000] -23.5501 [1.000] 18.1486 [1.000] 18.1753 [1.000] +[kpt 24 0 2] 22.7415 [1.000] 22.8692 [1.000] 24.1758 [1.000] 27.3209 [0.000] 27.3464 [0.000] +[kpt 24 0 3] 27.8520 [0.000] 27.8561 [0.000] 28.6364 [0.000] 30.6724 [0.000] 33.0908 [0.000] +[kpt 24 0 4] 33.0916 [0.000] 56.1512 [0.000] 80.0694 [0.000] 98.7086 [0.000] @@ -1675,19 +1675,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 25]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 25 0 0] -60.4141 [1.000] -60.3385 [1.000] -27.2021 [1.000] -27.1994 [1.000] -27.1629 [1.000] -[kpt 25 0 1] -26.8547 [1.000] -26.8054 [1.000] -26.8053 [1.000] 13.5945 [1.000] 20.0842 [1.000] -[kpt 25 0 2] 20.7795 [1.000] 20.9671 [1.000] 21.3182 [1.000] 21.3321 [1.000] 24.6286 [1.000] -[kpt 25 0 3] 24.6440 [1.000] 25.2729 [1.000] 25.3152 [1.000] 25.7558 [0.954] 31.0186 [0.000] -[kpt 25 0 4] 53.4163 [0.000] 60.7177 [0.000] 82.1807 [0.000] 129.9430 [0.000] +[kpt 25 0 0] -60.4693 [1.000] -60.3934 [1.000] -27.2557 [1.000] -27.2522 [1.000] -27.2154 [1.000] +[kpt 25 0 1] -26.9078 [1.000] -26.8586 [1.000] -26.8584 [1.000] 13.5772 [1.000] 20.0412 [1.000] +[kpt 25 0 2] 20.7198 [1.000] 20.9139 [1.000] 21.2628 [1.000] 21.2801 [1.000] 24.5813 [1.000] +[kpt 25 0 3] 24.5958 [1.000] 25.2169 [1.000] 25.2604 [1.000] 25.7046 [0.960] 30.9805 [0.000] +[kpt 25 0 4] 53.0483 [0.000] 60.3515 [0.000] 81.1740 [0.000] 128.3076 [0.000] ------------ SPIN DOWN -------------- -[kpt 25 0 0] -57.0430 [1.000] -56.9581 [1.000] -24.0084 [1.000] -24.0043 [1.000] -23.9684 [1.000] -[kpt 25 0 1] -23.6187 [1.000] -23.5635 [1.000] -23.5634 [1.000] 14.5789 [1.000] 21.8931 [1.000] -[kpt 25 0 2] 22.9710 [1.000] 23.2248 [1.000] 23.6084 [1.000] 23.6253 [1.000] 27.4468 [0.000] -[kpt 25 0 3] 27.4695 [0.000] 27.9976 [0.000] 28.0535 [0.000] 28.4725 [0.000] 32.9141 [0.000] -[kpt 25 0 4] 55.2738 [0.000] 62.5587 [0.000] 83.8105 [0.000] 131.3851 [0.000] +[kpt 25 0 0] -57.0927 [1.000] -57.0073 [1.000] -24.0570 [1.000] -24.0516 [1.000] -24.0151 [1.000] +[kpt 25 0 1] -23.6662 [1.000] -23.6112 [1.000] -23.6109 [1.000] 14.5734 [1.000] 21.8583 [1.000] +[kpt 25 0 2] 22.9132 [1.000] 23.1749 [1.000] 23.5562 [1.000] 23.5777 [1.000] 27.4047 [0.000] +[kpt 25 0 3] 27.4262 [0.000] 27.9454 [0.000] 28.0029 [0.000] 28.4265 [0.000] 32.8825 [0.000] +[kpt 25 0 4] 54.9188 [0.000] 62.1950 [0.000] 82.8085 [0.000] 129.7554 [0.000] @@ -1697,19 +1697,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 26]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 26 0 0] -60.3935 [1.000] -60.3516 [1.000] -27.2563 [1.000] -27.2302 [1.000] -27.1125 [1.000] -[kpt 26 0 1] -26.8911 [1.000] -26.8135 [1.000] -26.7931 [1.000] 15.1395 [1.000] 18.8132 [1.000] -[kpt 26 0 2] 21.0126 [1.000] 21.2144 [1.000] 21.2614 [1.000] 22.1720 [1.000] 24.5111 [1.000] -[kpt 26 0 3] 24.5504 [1.000] 24.9173 [1.000] 25.1919 [1.000] 26.7254 [0.000] 29.8059 [0.000] -[kpt 26 0 4] 56.1197 [0.000] 69.4575 [0.000] 76.7051 [0.000] 87.4999 [0.000] +[kpt 26 0 0] -60.4487 [1.000] -60.4065 [1.000] -27.3092 [1.000] -27.2824 [1.000] -27.1654 [1.000] +[kpt 26 0 1] -26.9444 [1.000] -26.8666 [1.000] -26.8461 [1.000] 15.1180 [1.000] 18.7756 [1.000] +[kpt 26 0 2] 20.9462 [1.000] 21.1598 [1.000] 21.2052 [1.000] 22.1071 [1.000] 24.4627 [1.000] +[kpt 26 0 3] 24.4913 [1.000] 24.8700 [1.000] 25.1416 [1.000] 26.6754 [0.000] 29.7644 [0.000] +[kpt 26 0 4] 54.7236 [0.000] 68.7400 [0.000] 75.8046 [0.000] 86.9126 [0.000] ------------ SPIN DOWN -------------- -[kpt 26 0 0] -57.0197 [1.000] -56.9723 [1.000] -24.0704 [1.000] -24.0434 [1.000] -23.9094 [1.000] -[kpt 26 0 1] -23.6587 [1.000] -23.5725 [1.000] -23.5499 [1.000] 16.1898 [1.000] 20.4081 [1.000] -[kpt 26 0 2] 23.2453 [1.000] 23.4631 [1.000] 23.5485 [1.000] 24.5446 [1.000] 27.2201 [0.000] -[kpt 26 0 3] 27.2991 [0.000] 27.7841 [0.000] 27.8941 [0.000] 29.4861 [0.000] 32.0561 [0.000] -[kpt 26 0 4] 57.9066 [0.000] 71.1188 [0.000] 78.4531 [0.000] 89.2540 [0.000] +[kpt 26 0 0] -57.0694 [1.000] -57.0215 [1.000] -24.1179 [1.000] -24.0900 [1.000] -23.9569 [1.000] +[kpt 26 0 1] -23.7066 [1.000] -23.6200 [1.000] -23.5974 [1.000] 16.1797 [1.000] 20.3799 [1.000] +[kpt 26 0 2] 23.1783 [1.000] 23.4120 [1.000] 23.4954 [1.000] 24.4796 [1.000] 27.1631 [0.000] +[kpt 26 0 3] 27.2560 [0.000] 27.7421 [0.000] 27.8494 [0.000] 29.4416 [0.000] 32.0213 [0.000] +[kpt 26 0 4] 56.5126 [0.000] 70.4044 [0.000] 77.5561 [0.000] 88.6701 [0.000] @@ -1719,19 +1719,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 27]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 27 0 0] -60.3718 [1.000] -60.3711 [1.000] -27.2735 [1.000] -27.2667 [1.000] -27.0002 [1.000] -[kpt 27 0 1] -26.9940 [1.000] -26.7929 [1.000] -26.7924 [1.000] 16.9195 [1.000] 17.0532 [1.000] -[kpt 27 0 2] 20.9322 [1.000] 21.3060 [1.000] 21.5061 [1.000] 21.7574 [1.000] 24.3808 [1.000] -[kpt 27 0 3] 24.4549 [1.000] 24.9992 [1.000] 25.0330 [1.000] 27.8351 [0.000] 27.9258 [0.000] -[kpt 27 0 4] 49.1249 [0.000] 60.7510 [0.000] 71.4370 [0.000] 92.4775 [0.000] +[kpt 27 0 0] -60.4269 [1.000] -60.4262 [1.000] -27.3257 [1.000] -27.3189 [1.000] -27.0532 [1.000] +[kpt 27 0 1] -27.0474 [1.000] -26.8460 [1.000] -26.8456 [1.000] 16.8943 [1.000] 17.0205 [1.000] +[kpt 27 0 2] 20.8662 [1.000] 21.2484 [1.000] 21.4444 [1.000] 21.6988 [1.000] 24.3286 [1.000] +[kpt 27 0 3] 24.4055 [1.000] 24.9528 [1.000] 24.9863 [1.000] 27.7859 [0.000] 27.8771 [0.000] +[kpt 27 0 4] 48.5655 [0.000] 60.0011 [0.000] 70.5367 [0.000] 91.6068 [0.000] ------------ SPIN DOWN -------------- -[kpt 27 0 0] -56.9953 [1.000] -56.9944 [1.000] -24.0938 [1.000] -24.0837 [1.000] -23.7822 [1.000] -[kpt 27 0 1] -23.7729 [1.000] -23.5492 [1.000] -23.5486 [1.000] 18.1373 [1.000] 18.2942 [1.000] -[kpt 27 0 2] 23.1287 [1.000] 23.6071 [1.000] 23.6984 [1.000] 23.9984 [1.000] 27.0914 [0.000] -[kpt 27 0 3] 27.1967 [0.000] 27.8251 [0.000] 27.8657 [0.000] 30.5371 [0.000] 30.6168 [0.000] -[kpt 27 0 4] 50.6496 [0.000] 62.4712 [0.000] 73.1002 [0.000] 94.0819 [0.000] +[kpt 27 0 0] -57.0448 [1.000] -57.0439 [1.000] -24.1403 [1.000] -24.1301 [1.000] -23.8298 [1.000] +[kpt 27 0 1] -23.8209 [1.000] -23.5967 [1.000] -23.5963 [1.000] 18.1232 [1.000] 18.2716 [1.000] +[kpt 27 0 2] 23.0621 [1.000] 23.5509 [1.000] 23.6397 [1.000] 23.9428 [1.000] 27.0435 [0.000] +[kpt 27 0 3] 27.1523 [0.000] 27.7843 [0.000] 27.8245 [0.000] 30.4937 [0.000] 30.5745 [0.000] +[kpt 27 0 4] 50.0984 [0.000] 61.7267 [0.000] 72.2009 [0.000] 93.2135 [0.000] @@ -1741,19 +1741,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 28]: 0.250000 0.375000 0 ------------- SPIN UP --------------- -[kpt 28 0 0] -60.3806 [1.000] -60.3573 [1.000] -27.2697 [1.000] -27.2560 [1.000] -27.0836 [1.000] -[kpt 28 0 1] -26.9228 [1.000] -26.8152 [1.000] -26.8008 [1.000] 16.5674 [1.000] 18.6503 [1.000] -[kpt 28 0 2] 20.9040 [1.000] 21.1301 [1.000] 21.6191 [1.000] 23.0289 [1.000] 24.6003 [1.000] -[kpt 28 0 3] 24.7202 [1.000] 24.9258 [1.000] 25.3483 [1.000] 27.7283 [0.000] 30.5647 [0.000] -[kpt 28 0 4] 54.5910 [0.000] 64.2630 [0.000] 80.6157 [0.000] 93.5210 [0.000] +[kpt 28 0 0] -60.4358 [1.000] -60.4122 [1.000] -27.3213 [1.000] -27.3084 [1.000] -27.1374 [1.000] +[kpt 28 0 1] -26.9761 [1.000] -26.8682 [1.000] -26.8540 [1.000] 16.5446 [1.000] 18.6105 [1.000] +[kpt 28 0 2] 20.8475 [1.000] 21.0555 [1.000] 21.5664 [1.000] 22.9758 [1.000] 24.5494 [1.000] +[kpt 28 0 3] 24.6726 [1.000] 24.8788 [1.000] 25.2983 [1.000] 27.6818 [0.000] 30.5289 [0.000] +[kpt 28 0 4] 54.3017 [0.000] 63.8823 [0.000] 79.6265 [0.000] 92.8937 [0.000] ------------ SPIN DOWN -------------- -[kpt 28 0 0] -57.0051 [1.000] -56.9787 [1.000] -24.0892 [1.000] -24.0681 [1.000] -23.8756 [1.000] -[kpt 28 0 1] -23.6938 [1.000] -23.5746 [1.000] -23.5580 [1.000] 17.7321 [1.000] 20.2968 [1.000] -[kpt 28 0 2] 23.1400 [1.000] 23.3637 [1.000] 23.8619 [1.000] 25.5378 [1.000] 27.3270 [0.000] -[kpt 28 0 3] 27.5369 [0.000] 27.8028 [0.000] 28.1438 [0.000] 30.4716 [0.000] 32.6300 [0.000] -[kpt 28 0 4] 56.1744 [0.000] 65.9884 [0.000] 82.2887 [0.000] 95.4597 [0.000] +[kpt 28 0 0] -57.0546 [1.000] -57.0278 [1.000] -24.1348 [1.000] -24.1147 [1.000] -23.9244 [1.000] +[kpt 28 0 1] -23.7417 [1.000] -23.6220 [1.000] -23.6057 [1.000] 17.7206 [1.000] 20.2657 [1.000] +[kpt 28 0 2] 23.0864 [1.000] 23.2872 [1.000] 23.8128 [1.000] 25.4884 [1.000] 27.2811 [0.000] +[kpt 28 0 3] 27.4945 [0.000] 27.7611 [0.000] 28.0995 [0.000] 30.4308 [0.000] 32.6003 [0.000] +[kpt 28 0 4] 55.8932 [0.000] 65.6163 [0.000] 81.2997 [0.000] 94.8338 [0.000] @@ -1763,19 +1763,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 29]: 0.250000 0.375000 0 ------------- SPIN UP --------------- -[kpt 29 0 0] -60.3679 [1.000] -60.3662 [1.000] -27.2885 [1.000] -27.2778 [1.000] -27.0058 [1.000] -[kpt 29 0 1] -26.9966 [1.000] -26.8078 [1.000] -26.8069 [1.000] 17.7586 [1.000] 17.9531 [1.000] -[kpt 29 0 2] 20.7769 [1.000] 20.9383 [1.000] 22.2392 [1.000] 22.8101 [1.000] 24.6725 [1.000] -[kpt 29 0 3] 24.7205 [1.000] 25.0290 [1.000] 25.0528 [1.000] 28.9947 [0.000] 29.2336 [0.000] -[kpt 29 0 4] 41.1666 [0.000] 56.6699 [0.000] 73.9850 [0.000] 80.7916 [0.000] +[kpt 29 0 0] -60.4228 [1.000] -60.4211 [1.000] -27.3397 [1.000] -27.3299 [1.000] -27.0593 [1.000] +[kpt 29 0 1] -27.0500 [1.000] -26.8608 [1.000] -26.8601 [1.000] 17.7306 [1.000] 17.9187 [1.000] +[kpt 29 0 2] 20.7008 [1.000] 20.8834 [1.000] 22.2076 [1.000] 22.7585 [1.000] 24.6242 [1.000] +[kpt 29 0 3] 24.6728 [1.000] 24.9823 [1.000] 25.0064 [1.000] 28.9588 [0.000] 29.1921 [0.000] +[kpt 29 0 4] 41.2648 [0.000] 56.2557 [0.000] 72.4871 [0.000] 80.0957 [0.000] ------------ SPIN DOWN -------------- -[kpt 29 0 0] -56.9905 [1.000] -56.9883 [1.000] -24.1118 [1.000] -24.0953 [1.000] -23.7896 [1.000] -[kpt 29 0 1] -23.7758 [1.000] -23.5661 [1.000] -23.5650 [1.000] 19.1564 [1.000] 19.4134 [1.000] -[kpt 29 0 2] 22.9626 [1.000] 23.1560 [1.000] 24.3964 [1.000] 25.0738 [1.000] 27.4534 [0.000] -[kpt 29 0 3] 27.5217 [0.000] 27.8810 [0.000] 27.9205 [0.000] 31.5368 [0.000] 31.6872 [0.000] -[kpt 29 0 4] 42.6372 [0.000] 58.3285 [0.000] 75.8614 [0.000] 82.4596 [0.000] +[kpt 29 0 0] -57.0398 [1.000] -57.0376 [1.000] -24.1568 [1.000] -24.1416 [1.000] -23.8378 [1.000] +[kpt 29 0 1] -23.8239 [1.000] -23.6135 [1.000] -23.6126 [1.000] 19.1406 [1.000] 19.3893 [1.000] +[kpt 29 0 2] 22.8843 [1.000] 23.1055 [1.000] 24.3723 [1.000] 25.0273 [1.000] 27.4103 [0.000] +[kpt 29 0 3] 27.4793 [0.000] 27.8402 [0.000] 27.8792 [0.000] 31.5050 [0.000] 31.6520 [0.000] +[kpt 29 0 4] 42.7447 [0.000] 57.9334 [0.000] 74.3588 [0.000] 81.7640 [0.000] @@ -1785,19 +1785,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 30]: 0.250000 0.500000 0 ------------- SPIN UP --------------- -[kpt 30 0 0] -60.3659 [1.000] -60.3639 [1.000] -27.3012 [1.000] -27.2825 [1.000] -26.9912 [1.000] -[kpt 30 0 1] -26.9900 [1.000] -26.8187 [1.000] -26.8182 [1.000] 18.0184 [1.000] 18.1631 [1.000] -[kpt 30 0 2] 20.6640 [1.000] 20.7641 [1.000] 21.9082 [1.000] 24.2756 [1.000] 24.7888 [1.000] -[kpt 30 0 3] 24.7923 [1.000] 25.0117 [1.000] 25.0267 [1.000] 30.4841 [0.000] 30.4987 [0.000] -[kpt 30 0 4] 31.0928 [0.000] 60.6539 [0.000] 82.1575 [0.000] 92.2532 [0.000] +[kpt 30 0 0] -60.4209 [1.000] -60.4187 [1.000] -27.3519 [1.000] -27.3347 [1.000] -27.0449 [1.000] +[kpt 30 0 1] -27.0434 [1.000] -26.8717 [1.000] -26.8712 [1.000] 17.9885 [1.000] 18.1250 [1.000] +[kpt 30 0 2] 20.5951 [1.000] 20.7074 [1.000] 22.0007 [1.000] 24.2166 [1.000] 24.7420 [1.000] +[kpt 30 0 3] 24.7447 [1.000] 24.9658 [1.000] 24.9794 [1.000] 30.4518 [0.000] 30.4638 [0.000] +[kpt 30 0 4] 31.2846 [0.000] 59.9375 [0.000] 81.1572 [0.000] 91.5929 [0.000] ------------ SPIN DOWN -------------- -[kpt 30 0 0] -56.9880 [1.000] -56.9855 [1.000] -24.1279 [1.000] -24.0989 [1.000] -23.7705 [1.000] -[kpt 30 0 1] -23.7689 [1.000] -23.5786 [1.000] -23.5778 [1.000] 19.5378 [1.000] 19.7328 [1.000] -[kpt 30 0 2] 22.8088 [1.000] 22.9769 [1.000] 23.6008 [1.000] 26.8099 [0.000] 27.6079 [0.000] -[kpt 30 0 3] 27.6134 [0.000] 27.9069 [0.000] 27.9283 [0.000] 32.6480 [0.000] 32.6617 [0.000] -[kpt 30 0 4] 33.2519 [0.000] 62.2439 [0.000] 83.9633 [0.000] 94.1940 [0.000] +[kpt 30 0 0] -57.0373 [1.000] -57.0346 [1.000] -24.1720 [1.000] -24.1454 [1.000] -23.8191 [1.000] +[kpt 30 0 1] -23.8168 [1.000] -23.6261 [1.000] -23.6252 [1.000] 19.5209 [1.000] 19.7043 [1.000] +[kpt 30 0 2] 22.7489 [1.000] 22.9240 [1.000] 23.7282 [1.000] 26.7539 [0.000] 27.5667 [0.000] +[kpt 30 0 3] 27.5710 [0.000] 27.8666 [0.000] 27.8863 [0.000] 32.6212 [0.000] 32.6321 [0.000] +[kpt 30 0 4] 33.4141 [0.000] 61.5364 [0.000] 82.9680 [0.000] 93.5395 [0.000] @@ -1807,19 +1807,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 31]: 0.375000 0.375000 0 ------------- SPIN UP --------------- -[kpt 31 0 0] -60.3734 [1.000] -60.3594 [1.000] -27.2478 [1.000] -27.1587 [1.000] -27.1541 [1.000] -[kpt 31 0 1] -26.9120 [1.000] -26.9118 [1.000] -26.8298 [1.000] 18.2269 [1.000] 19.5091 [1.000] -[kpt 31 0 2] 21.0718 [1.000] 21.0771 [1.000] 21.9530 [1.000] 22.1747 [1.000] 24.9216 [1.000] -[kpt 31 0 3] 24.9289 [1.000] 24.9595 [1.000] 24.9721 [1.000] 28.6757 [0.000] 30.5285 [0.000] -[kpt 31 0 4] 47.1936 [0.000] 67.3308 [0.000] 81.8831 [0.000] 100.1776 [0.000] +[kpt 31 0 0] -60.4284 [1.000] -60.4142 [1.000] -27.2991 [1.000] -27.2115 [1.000] -27.2071 [1.000] +[kpt 31 0 1] -26.9653 [1.000] -26.9648 [1.000] -26.8831 [1.000] 18.2114 [1.000] 19.4646 [1.000] +[kpt 31 0 2] 21.0142 [1.000] 21.0218 [1.000] 21.8843 [1.000] 22.1066 [1.000] 24.8745 [1.000] +[kpt 31 0 3] 24.8817 [1.000] 24.9075 [1.000] 24.9237 [1.000] 28.6354 [0.000] 30.4971 [0.000] +[kpt 31 0 4] 46.9771 [0.000] 66.7116 [0.000] 80.9768 [0.000] 99.4666 [0.000] ------------ SPIN DOWN -------------- -[kpt 31 0 0] -56.9972 [1.000] -56.9810 [1.000] -24.0653 [1.000] -23.9614 [1.000] -23.9546 [1.000] -[kpt 31 0 1] -23.6823 [1.000] -23.6821 [1.000] -23.5900 [1.000] 19.4834 [1.000] 21.3595 [1.000] -[kpt 31 0 2] 23.3186 [1.000] 23.3259 [1.000] 24.2329 [1.000] 24.5235 [1.000] 27.7750 [0.000] -[kpt 31 0 3] 27.7906 [0.000] 27.7983 [0.000] 27.8091 [0.000] 31.2960 [0.000] 32.2612 [0.000] -[kpt 31 0 4] 48.7437 [0.000] 69.0483 [0.000] 83.7162 [0.000] 102.0569 [0.000] +[kpt 31 0 0] -57.0466 [1.000] -57.0302 [1.000] -24.1104 [1.000] -24.0086 [1.000] -24.0020 [1.000] +[kpt 31 0 1] -23.7302 [1.000] -23.7295 [1.000] -23.6378 [1.000] 19.4798 [1.000] 21.3229 [1.000] +[kpt 31 0 2] 23.2641 [1.000] 23.2743 [1.000] 24.1637 [1.000] 24.4555 [1.000] 27.7293 [0.000] +[kpt 31 0 3] 27.7485 [0.000] 27.7554 [0.000] 27.7660 [0.000] 31.2607 [0.000] 32.2361 [0.000] +[kpt 31 0 4] 48.5440 [0.000] 68.4325 [0.000] 82.8101 [0.000] 101.3453 [0.000] @@ -1829,19 +1829,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 32]: 0.375000 0.375000 0 ------------- SPIN UP --------------- -[kpt 32 0 0] -60.3664 [1.000] -60.3638 [1.000] -27.2226 [1.000] -27.2099 [1.000] -27.0352 [1.000] -[kpt 32 0 1] -27.0271 [1.000] -26.8748 [1.000] -26.8726 [1.000] 19.1082 [1.000] 19.7083 [1.000] -[kpt 32 0 2] 20.9224 [1.000] 21.3714 [1.000] 21.5736 [1.000] 21.8135 [1.000] 24.8916 [1.000] -[kpt 32 0 3] 24.9213 [1.000] 25.0098 [1.000] 25.0265 [1.000] 29.7189 [0.000] 29.8396 [0.000] -[kpt 32 0 4] 37.4352 [0.000] 64.1807 [0.000] 70.4220 [0.000] 83.8543 [0.000] +[kpt 32 0 0] -60.4214 [1.000] -60.4186 [1.000] -27.2736 [1.000] -27.2627 [1.000] -27.0882 [1.000] +[kpt 32 0 1] -27.0804 [1.000] -26.9278 [1.000] -26.9258 [1.000] 19.1053 [1.000] 19.6630 [1.000] +[kpt 32 0 2] 20.8736 [1.000] 21.3206 [1.000] 21.5157 [1.000] 21.7413 [1.000] 24.8438 [1.000] +[kpt 32 0 3] 24.8740 [1.000] 24.9635 [1.000] 24.9792 [1.000] 29.6905 [0.000] 29.8037 [0.000] +[kpt 32 0 4] 37.6373 [0.000] 63.1251 [0.000] 69.8998 [0.000] 83.1166 [0.000] ------------ SPIN DOWN -------------- -[kpt 32 0 0] -56.9893 [1.000] -56.9859 [1.000] -24.0390 [1.000] -24.0192 [1.000] -23.8223 [1.000] -[kpt 32 0 1] -23.8103 [1.000] -23.6408 [1.000] -23.6376 [1.000] 20.6360 [1.000] 21.4627 [1.000] -[kpt 32 0 2] 23.0127 [1.000] 23.5712 [1.000] 23.8733 [1.000] 23.9800 [1.000] 27.7340 [0.000] -[kpt 32 0 3] 27.7778 [0.000] 27.8897 [0.000] 27.9148 [0.000] 31.9167 [0.000] 31.9314 [0.000] -[kpt 32 0 4] 38.9775 [0.000] 65.8380 [0.000] 72.1922 [0.000] 85.6050 [0.000] +[kpt 32 0 0] -57.0387 [1.000] -57.0351 [1.000] -24.0836 [1.000] -24.0666 [1.000] -23.8698 [1.000] +[kpt 32 0 1] -23.8582 [1.000] -23.6882 [1.000] -23.6854 [1.000] 20.6550 [1.000] 21.4256 [1.000] +[kpt 32 0 2] 22.9706 [1.000] 23.5182 [1.000] 23.8182 [1.000] 23.9084 [1.000] 27.6915 [0.000] +[kpt 32 0 3] 27.7360 [0.000] 27.8490 [0.000] 27.8727 [0.000] 31.8894 [0.000] 31.9025 [0.000] +[kpt 32 0 4] 39.1902 [0.000] 64.7892 [0.000] 71.6744 [0.000] 84.8623 [0.000] @@ -1851,19 +1851,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 33]: 0.375000 0.500000 0 ------------- SPIN UP --------------- -[kpt 33 0 0] -60.3651 [1.000] -60.3640 [1.000] -27.1873 [1.000] -27.1720 [1.000] -27.0289 [1.000] -[kpt 33 0 1] -27.0281 [1.000] -26.9198 [1.000] -26.9191 [1.000] 19.5957 [1.000] 20.2899 [1.000] -[kpt 33 0 2] 20.9804 [1.000] 21.0625 [1.000] 21.4449 [1.000] 22.7376 [1.000] 24.9756 [1.000] -[kpt 33 0 3] 24.9795 [1.000] 25.0443 [1.000] 25.0491 [1.000] 30.2660 [0.000] 30.2676 [0.000] -[kpt 33 0 4] 33.8060 [0.000] 76.2468 [0.000] 84.3000 [0.000] 88.0123 [0.000] +[kpt 33 0 0] -60.4202 [1.000] -60.4190 [1.000] -27.2386 [1.000] -27.2241 [1.000] -27.0822 [1.000] +[kpt 33 0 1] -27.0815 [1.000] -26.9730 [1.000] -26.9721 [1.000] 19.6103 [1.000] 20.2302 [1.000] +[kpt 33 0 2] 20.9171 [1.000] 21.0038 [1.000] 21.4274 [1.000] 22.6758 [1.000] 24.9282 [1.000] +[kpt 33 0 3] 24.9327 [1.000] 24.9976 [1.000] 25.0023 [1.000] 30.2375 [0.000] 30.2395 [0.000] +[kpt 33 0 4] 34.0124 [0.000] 75.5646 [0.000] 83.4972 [0.000] 87.3586 [0.000] ------------ SPIN DOWN -------------- -[kpt 33 0 0] -56.9880 [1.000] -56.9866 [1.000] -23.9985 [1.000] -23.9744 [1.000] -23.8135 [1.000] -[kpt 33 0 1] -23.8121 [1.000] -23.6911 [1.000] -23.6901 [1.000] 21.2396 [1.000] 22.1974 [1.000] -[kpt 33 0 2] 23.1322 [1.000] 23.3009 [1.000] 23.5023 [1.000] 25.1084 [1.000] 27.8495 [0.000] -[kpt 33 0 3] 27.8559 [0.000] 27.9478 [0.000] 27.9545 [0.000] 31.9372 [0.000] 31.9590 [0.000] -[kpt 33 0 4] 35.8525 [0.000] 77.9511 [0.000] 86.0436 [0.000] 89.7036 [0.000] +[kpt 33 0 0] -57.0375 [1.000] -57.0359 [1.000] -24.0434 [1.000] -24.0208 [1.000] -23.8615 [1.000] +[kpt 33 0 1] -23.8602 [1.000] -23.7388 [1.000] -23.7375 [1.000] 21.2840 [1.000] 22.1433 [1.000] +[kpt 33 0 2] 23.0791 [1.000] 23.2450 [1.000] 23.4850 [1.000] 25.0491 [1.000] 27.8074 [0.000] +[kpt 33 0 3] 27.8146 [0.000] 27.9064 [0.000] 27.9131 [0.000] 31.9167 [0.000] 31.9363 [0.000] +[kpt 33 0 4] 36.0460 [0.000] 77.2675 [0.000] 85.2350 [0.000] 89.0645 [0.000] @@ -1873,27 +1873,27 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 34]: 0.500000 0.500000 0 ------------- SPIN UP --------------- -[kpt 34 0 0] -60.3654 [1.000] -60.3650 [1.000] -27.0624 [1.000] -27.0521 [1.000] -27.0484 [1.000] -[kpt 34 0 1] -27.0395 [1.000] -27.0392 [1.000] -27.0385 [1.000] 19.6031 [1.000] 21.2949 [1.000] -[kpt 34 0 2] 21.4964 [1.000] 21.7319 [1.000] 21.7705 [1.000] 21.7738 [1.000] 25.0557 [1.000] -[kpt 34 0 3] 25.0589 [1.000] 25.0652 [1.000] 25.0667 [1.000] 30.1994 [0.000] 30.2099 [0.000] -[kpt 34 0 4] 34.7389 [0.000] 62.8600 [0.000] 73.6495 [0.000] 83.0906 [0.000] +[kpt 34 0 0] -60.4205 [1.000] -60.4201 [1.000] -27.1138 [1.000] -27.1047 [1.000] -27.1009 [1.000] +[kpt 34 0 1] -27.0927 [1.000] -27.0922 [1.000] -27.0918 [1.000] 19.6443 [1.000] 21.2243 [1.000] +[kpt 34 0 2] 21.4324 [1.000] 21.6684 [1.000] 21.7112 [1.000] 21.7144 [1.000] 25.0088 [1.000] +[kpt 34 0 3] 25.0124 [1.000] 25.0184 [1.000] 25.0194 [1.000] 30.1786 [0.000] 30.1875 [0.000] +[kpt 34 0 4] 34.9717 [0.000] 62.1218 [0.000] 73.1302 [0.000] 81.8725 [0.000] ------------ SPIN DOWN -------------- -[kpt 34 0 0] -56.9889 [1.000] -56.9885 [1.000] -23.8586 [1.000] -23.8425 [1.000] -23.8369 [1.000] -[kpt 34 0 1] -23.8239 [1.000] -23.8234 [1.000] -23.8226 [1.000] 21.2564 [1.000] 23.4728 [1.000] -[kpt 34 0 2] 23.7303 [1.000] 24.0242 [1.000] 24.0758 [1.000] 24.0797 [1.000] 27.9612 [0.000] -[kpt 34 0 3] 27.9659 [0.000] 27.9751 [0.000] 27.9772 [0.000] 31.4332 [0.000] 31.4435 [0.000] -[kpt 34 0 4] 36.7896 [0.000] 64.7901 [0.000] 75.5764 [0.000] 84.7053 [0.000] +[kpt 34 0 0] -57.0385 [1.000] -57.0381 [1.000] -23.9039 [1.000] -23.8896 [1.000] -23.8836 [1.000] +[kpt 34 0 1] -23.8717 [1.000] -23.8710 [1.000] -23.8705 [1.000] 21.3287 [1.000] 23.4025 [1.000] +[kpt 34 0 2] 23.6681 [1.000] 23.9625 [1.000] 24.0196 [1.000] 24.0234 [1.000] 27.9197 [0.000] +[kpt 34 0 3] 27.9250 [0.000] 27.9338 [0.000] 27.9352 [0.000] 31.4216 [0.000] 31.4306 [0.000] +[kpt 34 0 4] 37.0136 [0.000] 64.0665 [0.000] 75.0576 [0.000] 83.4869 [0.000] Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 0/200 step time: 0.86 scf time: 0.96 secs RMS[dV]: 3.15e-02 ] + quench: [md: 0/100 scf: 0/200 step time: 1.51 scf time: 1.69 secs RMS[dV]: 3.09e-02 ] -average potential = -7.89e-16 +average potential = -5.86e-16 Diagonalization using lapack for step=1 count=37 @@ -1949,21 +1949,21 @@ Diagonalization using lapack for step=1 count=53 Diagonalization using lapack for step=1 count=54 -FERMI ENERGY = 19.71969931 eV -@@ EIGENVALUE SUM = -14.301691 Ha +FERMI ENERGY = 19.75116436 eV +@@ EIGENVALUE SUM = -14.257675 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -67.868262 Ha -@@ VXC = -35.416900 Ha -@@ EXC = -29.401101 Ha -@@ TOTAL ENERGY = -250.144946 Ha -@@ estimated error = 9.89e-01 Ha -@@ TOTAL MAGNETIZATION = 5.13610476 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 5.13610476 Bohr mag/cell +@@ ELECTROSTATIC = -67.919843 Ha +@@ VXC = -35.428315 Ha +@@ EXC = -29.409882 Ha +@@ TOTAL ENERGY = -250.149877 Ha +@@ estimated error = 9.97e-01 Ha +@@ TOTAL MAGNETIZATION = 5.18843057 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 5.18843057 Bohr mag/cell Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 1/200 step time: 0.77 scf time: 1.73 secs RMS[dV]: 1.08e-01 ] + quench: [md: 0/100 scf: 1/200 step time: 1.22 scf time: 2.91 secs RMS[dV]: 1.10e-01 ] -average potential = -3.91e-16 +average potential = -1.34e-16 Diagonalization using lapack for step=2 count=55 @@ -2019,21 +2019,21 @@ Diagonalization using lapack for step=2 count=71 Diagonalization using lapack for step=2 count=72 -FERMI ENERGY = 20.83618121 eV -@@ EIGENVALUE SUM = -12.969298 Ha +FERMI ENERGY = 20.75108800 eV +@@ EIGENVALUE SUM = -13.064454 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -69.485157 Ha -@@ VXC = -35.721985 Ha -@@ EXC = -29.653490 Ha -@@ TOTAL ENERGY = -250.376752 Ha -@@ estimated error = 7.59e-02 Ha -@@ TOTAL MAGNETIZATION = 4.87706147 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.87706147 Bohr mag/cell +@@ ELECTROSTATIC = -69.384669 Ha +@@ VXC = -35.705082 Ha +@@ EXC = -29.639840 Ha +@@ TOTAL ENERGY = -250.374673 Ha +@@ estimated error = 6.99e-02 Ha +@@ TOTAL MAGNETIZATION = 4.91520237 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 4.91520237 Bohr mag/cell Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 2/200 step time: 0.90 scf time: 2.63 secs RMS[dV]: 2.69e-02 ] + quench: [md: 0/100 scf: 2/200 step time: 1.54 scf time: 4.45 secs RMS[dV]: 2.64e-02 ] -average potential = -8.88e-16 +average potential = 2.54e-16 Diagonalization using lapack for step=3 count=73 @@ -2089,21 +2089,21 @@ Diagonalization using lapack for step=3 count=89 Diagonalization using lapack for step=3 count=90 -FERMI ENERGY = 20.79456973 eV -@@ EIGENVALUE SUM = -17.561178 Ha +FERMI ENERGY = 20.64341620 eV +@@ EIGENVALUE SUM = -17.383759 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -65.624784 Ha -@@ VXC = -34.990644 Ha -@@ EXC = -29.070900 Ha -@@ TOTAL ENERGY = -251.257009 Ha -@@ estimated error = 6.49e-01 Ha -@@ TOTAL MAGNETIZATION = 4.45609537 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.46247720 Bohr mag/cell +@@ ELECTROSTATIC = -65.725264 Ha +@@ VXC = -35.012458 Ha +@@ EXC = -29.088114 Ha +@@ TOTAL ENERGY = -251.175471 Ha +@@ estimated error = 6.17e-01 Ha +@@ TOTAL MAGNETIZATION = 4.51524462 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 4.51893145 Bohr mag/cell Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 3/200 step time: 0.95 scf time: 3.58 secs RMS[dV]: 1.20e-01 ] + quench: [md: 0/100 scf: 3/200 step time: 1.24 scf time: 5.69 secs RMS[dV]: 1.21e-01 ] -average potential = 1.33e-15 +average potential = 8.88e-16 Davidson converged in 5 steps Davidson converged in 4 steps Davidson converged in 4 steps @@ -2123,21 +2123,21 @@ Davidson converged in 5 steps Davidson converged in 6 steps Davidson converged in 5 steps -FERMI ENERGY = 23.75558023 eV -@@ EIGENVALUE SUM = -22.727680 Ha +FERMI ENERGY = 24.07361972 eV +@@ EIGENVALUE SUM = -22.129182 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -71.187739 Ha -@@ VXC = -35.738114 Ha -@@ EXC = -29.675313 Ha -@@ TOTAL ENERGY = -261.843409 Ha -@@ estimated error = 1.12e+01 Ha -@@ TOTAL MAGNETIZATION = 3.15286498 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 3.15286576 Bohr mag/cell +@@ ELECTROSTATIC = -70.858743 Ha +@@ VXC = -35.709240 Ha +@@ EXC = -29.652166 Ha +@@ TOTAL ENERGY = -260.921642 Ha +@@ estimated error = 1.06e+01 Ha +@@ TOTAL MAGNETIZATION = 3.29895826 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 3.29895826 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 4/200 step time: 1.51 scf time: 5.09 secs RMS[dV]: 5.16e-01 ] + quench: [md: 0/100 scf: 4/200 step time: 2.36 scf time: 8.05 secs RMS[dV]: 5.21e-01 ] -average potential = -1.88e-15 +average potential = -2.26e-15 Davidson converged in 5 steps Davidson converged in 5 steps Davidson converged in 5 steps @@ -2152,25 +2152,25 @@ Davidson converged in 6 steps Davidson converged in 6 steps Davidson converged in 6 steps Davidson converged in 6 steps -Davidson incomplete convergence steps = 8 +Davidson converged in 8 steps +Davidson converged in 5 steps Davidson converged in 5 steps -Davidson converged in 6 steps Davidson converged in 6 steps -FERMI ENERGY = 22.55347714 eV -@@ EIGENVALUE SUM = -26.732776 Ha +FERMI ENERGY = 22.92836990 eV +@@ EIGENVALUE SUM = -25.908962 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -71.682625 Ha -@@ VXC = -35.663410 Ha -@@ EXC = -29.626711 Ha -@@ TOTAL ENERGY = -266.369494 Ha -@@ estimated error = 3.82e+01 Ha -@@ TOTAL MAGNETIZATION = 1.64097374 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 1.64121504 Bohr mag/cell +@@ ELECTROSTATIC = -71.212202 Ha +@@ VXC = -35.622205 Ha +@@ EXC = -29.594156 Ha +@@ TOTAL ENERGY = -265.083907 Ha +@@ estimated error = 3.63e+01 Ha +@@ TOTAL MAGNETIZATION = 1.78261423 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 1.78261989 Bohr mag/cell Charge density mixing: Broyden WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 6 files = 5.6 Mb -WriteData: writing took 0.1 seconds, writing speed 93.460 Mbps +WriteData: total size of each of the 4 files = 8.3 Mb +WriteData: writing took 0.1 seconds, writing speed 72.019 Mbps WriteRestart: writing took 0.1 seconds @@ -2179,19 +2179,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 0 5 0] -105.2444 [1.000] -70.1911 [1.000] -70.1910 [1.000] -70.1909 [1.000] -29.7573 [1.000] -[kpt 0 5 1] -15.3503 [1.000] -15.3502 [1.000] -15.0437 [1.000] -15.0437 [1.000] -15.0437 [1.000] -[kpt 0 5 2] 1.6109 [1.000] 1.6110 [1.000] 1.6110 [1.000] 6.7979 [1.000] 24.2890 [0.000] -[kpt 0 5 3] 24.3908 [0.000] 24.9537 [0.000] 24.9544 [0.000] 24.9547 [0.000] 38.5868 [0.000] -[kpt 0 5 4] 38.5871 [0.000] 38.5920 [0.000] 38.7968 [0.000] 41.4434 [0.000] +[kpt 0 5 0] -103.1516 [1.000] -68.1413 [1.000] -68.1413 [1.000] -68.1412 [1.000] -31.9940 [1.000] +[kpt 0 5 1] -13.3805 [1.000] -13.3804 [1.000] -13.0612 [1.000] -13.0612 [1.000] -13.0612 [1.000] +[kpt 0 5 2] -0.4082 [1.000] -0.4082 [1.000] -0.4082 [1.000] 7.1267 [1.000] 24.3988 [0.000] +[kpt 0 5 3] 24.4671 [0.000] 25.2820 [0.000] 25.2825 [0.000] 25.2831 [0.000] 38.2663 [0.000] +[kpt 0 5 4] 38.2673 [0.000] 38.2699 [0.000] 38.8100 [0.000] 41.1154 [0.000] ------------ SPIN DOWN -------------- -[kpt 0 5 0] -104.3522 [1.000] -69.3175 [1.000] -69.3175 [1.000] -69.3174 [1.000] -28.8198 [1.000] -[kpt 0 5 1] -14.4236 [1.000] -14.4235 [1.000] -14.2525 [1.000] -14.2525 [1.000] -14.2525 [1.000] -[kpt 0 5 2] 2.4844 [1.000] 2.4844 [1.000] 2.4844 [1.000] 7.0156 [1.000] 24.4707 [0.000] -[kpt 0 5 3] 24.5640 [0.000] 25.2268 [0.000] 25.2273 [0.000] 25.2279 [0.000] 38.9169 [0.000] -[kpt 0 5 4] 38.9177 [0.000] 38.9215 [0.000] 39.2420 [0.000] 41.8212 [0.000] +[kpt 0 5 0] -102.2187 [1.000] -67.2264 [1.000] -67.2264 [1.000] -67.2263 [1.000] -30.9883 [1.000] +[kpt 0 5 1] -12.4141 [1.000] -12.4139 [1.000] -12.2291 [1.000] -12.2291 [1.000] -12.2290 [1.000] +[kpt 0 5 2] 0.5421 [1.000] 0.5421 [1.000] 0.5421 [1.000] 7.3758 [1.000] 24.6175 [0.000] +[kpt 0 5 3] 24.6813 [0.000] 25.5889 [0.000] 25.5891 [0.000] 25.5901 [0.000] 38.6802 [0.000] +[kpt 0 5 4] 38.6808 [0.000] 38.6833 [0.000] 39.3103 [0.000] 41.5519 [0.000] @@ -2201,19 +2201,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 1 5 0] -105.2440 [1.000] -70.1929 [1.000] -70.1909 [1.000] -70.1908 [1.000] -29.7502 [1.000] -[kpt 1 5 1] -15.3492 [1.000] -15.3278 [1.000] -15.0512 [1.000] -15.0511 [1.000] -15.0428 [1.000] -[kpt 1 5 2] 1.3680 [1.000] 1.6333 [1.000] 1.6333 [1.000] 7.2739 [1.000] 21.3894 [1.000] -[kpt 1 5 3] 24.5756 [0.000] 24.9845 [0.000] 24.9850 [0.000] 27.7290 [0.000] 37.4852 [0.000] -[kpt 1 5 4] 37.6526 [0.000] 37.7021 [0.000] 38.8484 [0.000] 39.6204 [0.000] +[kpt 1 5 0] -103.1512 [1.000] -68.1434 [1.000] -68.1411 [1.000] -68.1411 [1.000] -31.9879 [1.000] +[kpt 1 5 1] -13.3791 [1.000] -13.3556 [1.000] -13.0701 [1.000] -13.0700 [1.000] -13.0602 [1.000] +[kpt 1 5 2] -0.5776 [1.000] -0.3891 [1.000] -0.3891 [1.000] 7.5435 [1.000] 21.5991 [1.000] +[kpt 1 5 3] 24.6836 [0.000] 25.3173 [0.000] 25.3176 [0.000] 27.9229 [0.000] 37.3440 [0.000] +[kpt 1 5 4] 37.4993 [0.000] 37.5163 [0.000] 38.5200 [0.000] 39.6266 [0.000] ------------ SPIN DOWN -------------- -[kpt 1 5 0] -104.3518 [1.000] -69.3195 [1.000] -69.3173 [1.000] -69.3173 [1.000] -28.8123 [1.000] -[kpt 1 5 1] -14.4224 [1.000] -14.3998 [1.000] -14.2603 [1.000] -14.2603 [1.000] -14.2520 [1.000] -[kpt 1 5 2] 2.2078 [1.000] 2.5085 [1.000] 2.5085 [1.000] 7.5219 [1.000] 21.6200 [1.000] -[kpt 1 5 3] 24.7612 [0.000] 25.2556 [0.000] 25.2561 [0.000] 27.9615 [0.000] 37.7048 [0.000] -[kpt 1 5 4] 37.9071 [0.000] 37.9681 [0.000] 39.1778 [0.000] 40.0626 [0.000] +[kpt 1 5 0] -102.2182 [1.000] -67.2285 [1.000] -67.2262 [1.000] -67.2261 [1.000] -30.9818 [1.000] +[kpt 1 5 1] -12.4126 [1.000] -12.3880 [1.000] -12.2384 [1.000] -12.2384 [1.000] -12.2280 [1.000] +[kpt 1 5 2] 0.3538 [1.000] 0.5627 [1.000] 0.5627 [1.000] 7.8092 [1.000] 21.8592 [1.000] +[kpt 1 5 3] 24.9056 [0.000] 25.6234 [0.000] 25.6238 [0.000] 28.1990 [0.000] 37.6289 [0.000] +[kpt 1 5 4] 37.8117 [0.000] 37.8590 [0.000] 38.9366 [0.000] 40.1224 [0.000] @@ -2223,19 +2223,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 2 5 0] -105.2434 [1.000] -70.1976 [1.000] -70.1905 [1.000] -70.1904 [1.000] -29.7330 [1.000] -[kpt 2 5 1] -15.3465 [1.000] -15.2734 [1.000] -15.0687 [1.000] -15.0687 [1.000] -15.0418 [1.000] -[kpt 2 5 2] 0.8737 [1.000] 1.6875 [1.000] 1.6875 [1.000] 8.4975 [1.000] 18.2587 [1.000] -[kpt 2 5 3] 25.0469 [0.000] 25.0481 [0.000] 25.3368 [0.000] 30.7072 [0.000] 34.0717 [0.000] -[kpt 2 5 4] 35.7116 [0.000] 35.7905 [0.000] 39.7029 [0.000] 40.6312 [0.000] +[kpt 2 5 0] -103.1506 [1.000] -68.1485 [1.000] -68.1407 [1.000] -68.1407 [1.000] -31.9731 [1.000] +[kpt 2 5 1] -13.3759 [1.000] -13.2958 [1.000] -13.0911 [1.000] -13.0911 [1.000] -13.0589 [1.000] +[kpt 2 5 2] -0.9483 [1.000] -0.3429 [1.000] -0.3429 [1.000] 8.6791 [1.000] 18.4562 [1.000] +[kpt 2 5 3] 25.3884 [0.000] 25.3892 [0.000] 25.4547 [0.000] 30.8392 [0.000] 33.9823 [0.000] +[kpt 2 5 4] 35.6716 [0.000] 35.7226 [0.000] 39.2904 [0.000] 40.4498 [0.000] ------------ SPIN DOWN -------------- -[kpt 2 5 0] -104.3512 [1.000] -69.3243 [1.000] -69.3169 [1.000] -69.3169 [1.000] -28.7943 [1.000] -[kpt 2 5 1] -14.4194 [1.000] -14.3427 [1.000] -14.2788 [1.000] -14.2788 [1.000] -14.2505 [1.000] -[kpt 2 5 2] 1.6652 [1.000] 2.5672 [1.000] 2.5672 [1.000] 8.7869 [1.000] 18.4994 [1.000] -[kpt 2 5 3] 25.3128 [0.000] 25.3139 [0.000] 25.5123 [0.000] 30.9487 [0.000] 34.2775 [0.000] -[kpt 2 5 4] 35.9308 [0.000] 36.0061 [0.000] 40.0401 [0.000] 41.0086 [0.000] +[kpt 2 5 0] -102.2176 [1.000] -67.2338 [1.000] -67.2258 [1.000] -67.2258 [1.000] -30.9662 [1.000] +[kpt 2 5 1] -12.4091 [1.000] -12.3251 [1.000] -12.2607 [1.000] -12.2606 [1.000] -12.2266 [1.000] +[kpt 2 5 2] -0.0514 [1.000] 0.6127 [1.000] 0.6127 [1.000] 8.9748 [1.000] 18.7235 [1.000] +[kpt 2 5 3] 25.6694 [0.000] 25.6929 [0.000] 25.6936 [0.000] 31.1278 [0.000] 34.2262 [0.000] +[kpt 2 5 4] 35.9434 [0.000] 35.9912 [0.000] 39.7241 [0.000] 40.8813 [0.000] @@ -2245,19 +2245,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 3 5 0] -105.2432 [1.000] -70.2023 [1.000] -70.1901 [1.000] -70.1901 [1.000] -29.7158 [1.000] -[kpt 3 5 1] -15.3438 [1.000] -15.2191 [1.000] -15.0861 [1.000] -15.0861 [1.000] -15.0404 [1.000] -[kpt 3 5 2] 0.4615 [1.000] 1.7421 [1.000] 1.7421 [1.000] 10.1737 [1.000] 15.4201 [1.000] -[kpt 3 5 3] 25.0889 [0.000] 25.0892 [0.000] 26.5351 [0.000] 31.2318 [0.000] 33.7188 [0.000] -[kpt 3 5 4] 34.8123 [0.000] 34.8202 [0.000] 39.5411 [0.000] 41.1267 [0.000] +[kpt 3 5 0] -103.1499 [1.000] -68.1535 [1.000] -68.1403 [1.000] -68.1403 [1.000] -31.9582 [1.000] +[kpt 3 5 1] -13.3727 [1.000] -13.2358 [1.000] -13.1121 [1.000] -13.1118 [1.000] -13.0572 [1.000] +[kpt 3 5 2] -1.2780 [1.000] -0.2964 [1.000] -0.2964 [1.000] 10.3108 [1.000] 15.5970 [1.000] +[kpt 3 5 3] 25.4356 [0.000] 25.4359 [0.000] 26.7068 [0.000] 31.0944 [0.000] 33.8181 [0.000] +[kpt 3 5 4] 34.8308 [0.000] 34.8381 [0.000] 39.5575 [0.000] 40.4187 [0.000] ------------ SPIN DOWN -------------- -[kpt 3 5 0] -104.3506 [1.000] -69.3291 [1.000] -69.3165 [1.000] -69.3165 [1.000] -28.7761 [1.000] -[kpt 3 5 1] -14.4165 [1.000] -14.2972 [1.000] -14.2972 [1.000] -14.2856 [1.000] -14.2490 [1.000] -[kpt 3 5 2] 1.2252 [1.000] 2.6263 [1.000] 2.6263 [1.000] 10.4936 [1.000] 15.6565 [1.000] -[kpt 3 5 3] 25.3479 [0.000] 25.3481 [0.000] 26.6970 [0.000] 31.4478 [0.000] 33.9759 [0.000] -[kpt 3 5 4] 35.0123 [0.000] 35.0184 [0.000] 39.8294 [0.000] 41.5057 [0.000] +[kpt 3 5 0] -102.2170 [1.000] -67.2390 [1.000] -67.2253 [1.000] -67.2253 [1.000] -30.9506 [1.000] +[kpt 3 5 1] -12.4056 [1.000] -12.2825 [1.000] -12.2825 [1.000] -12.2619 [1.000] -12.2249 [1.000] +[kpt 3 5 2] -0.4055 [1.000] 0.6628 [1.000] 0.6628 [1.000] 10.6353 [1.000] 15.8584 [1.000] +[kpt 3 5 3] 25.7374 [0.000] 25.7378 [0.000] 26.9096 [0.000] 31.3448 [0.000] 34.1177 [0.000] +[kpt 3 5 4] 35.0745 [0.000] 35.0801 [0.000] 39.8274 [0.000] 40.9064 [0.000] @@ -2267,19 +2267,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 4 5 0] -105.2429 [1.000] -70.2041 [1.000] -70.1900 [1.000] -70.1900 [1.000] -29.7086 [1.000] -[kpt 4 5 1] -15.3426 [1.000] -15.1965 [1.000] -15.0930 [1.000] -15.0930 [1.000] -15.0397 [1.000] -[kpt 4 5 2] 0.3073 [1.000] 1.7649 [1.000] 1.7649 [1.000] 11.5538 [1.000] 13.6465 [1.000] -[kpt 4 5 3] 25.1036 [0.000] 25.1044 [0.000] 27.6017 [0.000] 29.6245 [0.000] 34.4649 [0.000] -[kpt 4 5 4] 34.4651 [0.000] 36.2488 [0.000] 37.3661 [0.000] 43.0579 [0.000] +[kpt 4 5 0] -103.1500 [1.000] -68.1555 [1.000] -68.1402 [1.000] -68.1401 [1.000] -31.9520 [1.000] +[kpt 4 5 1] -13.3712 [1.000] -13.2110 [1.000] -13.1205 [1.000] -13.1205 [1.000] -13.0565 [1.000] +[kpt 4 5 2] -1.4052 [1.000] -0.2771 [1.000] -0.2771 [1.000] 11.6739 [1.000] 13.8200 [1.000] +[kpt 4 5 3] 25.4532 [0.000] 25.4544 [0.000] 28.0082 [0.000] 29.2514 [0.000] 34.5931 [0.000] +[kpt 4 5 4] 34.5965 [0.000] 36.4220 [0.000] 37.3459 [0.000] 40.2880 [0.000] ------------ SPIN DOWN -------------- -[kpt 4 5 0] -104.3507 [1.000] -69.3310 [1.000] -69.3164 [1.000] -69.3164 [1.000] -28.7686 [1.000] -[kpt 4 5 1] -14.4152 [1.000] -14.3045 [1.000] -14.3045 [1.000] -14.2619 [1.000] -14.2482 [1.000] -[kpt 4 5 2] 1.0624 [1.000] 2.6509 [1.000] 2.6509 [1.000] 11.9320 [1.000] 13.8318 [1.000] -[kpt 4 5 3] 25.3616 [0.000] 25.3622 [0.000] 27.7289 [0.000] 29.8725 [0.000] 34.7433 [0.000] -[kpt 4 5 4] 34.7477 [0.000] 36.5298 [0.000] 37.5646 [0.000] 43.8899 [0.000] +[kpt 4 5 0] -102.2170 [1.000] -67.2410 [1.000] -67.2252 [1.000] -67.2251 [1.000] -30.9441 [1.000] +[kpt 4 5 1] -12.4041 [1.000] -12.2917 [1.000] -12.2916 [1.000] -12.2359 [1.000] -12.2241 [1.000] +[kpt 4 5 2] -0.5409 [1.000] 0.6837 [1.000] 0.6837 [1.000] 12.0495 [1.000] 14.0375 [1.000] +[kpt 4 5 3] 25.7537 [0.000] 25.7547 [0.000] 28.1575 [0.000] 29.5513 [0.000] 34.8297 [0.000] +[kpt 4 5 4] 34.8329 [0.000] 36.7411 [0.000] 37.5846 [0.000] 40.7724 [0.000] @@ -2289,19 +2289,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 5 5 0] -105.2437 [1.000] -70.1928 [1.000] -70.1927 [1.000] -70.1907 [1.000] -29.7433 [1.000] -[kpt 5 5 1] -15.3375 [1.000] -15.3157 [1.000] -15.0581 [1.000] -15.0511 [1.000] -15.0498 [1.000] -[kpt 5 5 2] 1.3167 [1.000] 1.4946 [1.000] 1.6536 [1.000] 7.7084 [1.000] 21.2065 [1.000] -[kpt 5 5 3] 22.0282 [1.000] 25.0535 [0.000] 26.6282 [0.000] 29.0959 [0.000] 34.6897 [0.000] -[kpt 5 5 4] 36.4524 [0.000] 39.2256 [0.000] 39.9037 [0.000] 40.3467 [0.000] +[kpt 5 5 0] -103.1508 [1.000] -68.1432 [1.000] -68.1432 [1.000] -68.1410 [1.000] -31.9820 [1.000] +[kpt 5 5 1] -13.3662 [1.000] -13.3423 [1.000] -13.0784 [1.000] -13.0703 [1.000] -13.0680 [1.000] +[kpt 5 5 2] -0.5997 [1.000] -0.5033 [1.000] -0.3720 [1.000] 7.9360 [1.000] 21.4063 [1.000] +[kpt 5 5 3] 22.2782 [1.000] 25.3918 [0.000] 26.7974 [0.000] 29.2889 [0.000] 34.6204 [0.000] +[kpt 5 5 4] 36.3458 [0.000] 39.0194 [0.000] 39.5793 [0.000] 39.7793 [0.000] ------------ SPIN DOWN -------------- -[kpt 5 5 0] -104.3514 [1.000] -69.3193 [1.000] -69.3192 [1.000] -69.3172 [1.000] -28.8051 [1.000] -[kpt 5 5 1] -14.4101 [1.000] -14.3872 [1.000] -14.2676 [1.000] -14.2602 [1.000] -14.2589 [1.000] -[kpt 5 5 2] 2.1436 [1.000] 2.3598 [1.000] 2.5305 [1.000] 7.9776 [1.000] 21.4353 [1.000] -[kpt 5 5 3] 22.2609 [1.000] 25.3229 [0.000] 26.8496 [0.000] 29.3295 [0.000] 34.8983 [0.000] -[kpt 5 5 4] 36.6873 [0.000] 39.5333 [0.000] 39.7721 [0.000] 40.2881 [0.000] +[kpt 5 5 0] -102.2179 [1.000] -67.2284 [1.000] -67.2283 [1.000] -67.2260 [1.000] -30.9756 [1.000] +[kpt 5 5 1] -12.3990 [1.000] -12.3739 [1.000] -12.2472 [1.000] -12.2387 [1.000] -12.2363 [1.000] +[kpt 5 5 2] 0.3253 [1.000] 0.4407 [1.000] 0.5812 [1.000] 8.2148 [1.000] 21.6629 [1.000] +[kpt 5 5 3] 22.5431 [1.000] 25.6974 [0.000] 27.0624 [0.000] 29.5687 [0.000] 34.8779 [0.000] +[kpt 5 5 4] 36.6510 [0.000] 39.4036 [0.000] 39.4585 [0.000] 40.1804 [0.000] @@ -2311,19 +2311,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 6 5 0] -105.2431 [1.000] -70.1975 [1.000] -70.1924 [1.000] -70.1904 [1.000] -29.7268 [1.000] -[kpt 6 5 1] -15.3308 [1.000] -15.2649 [1.000] -15.0748 [1.000] -15.0677 [1.000] -15.0486 [1.000] -[kpt 6 5 2] 0.9103 [1.000] 1.5134 [1.000] 1.7029 [1.000] 8.8441 [1.000] 18.4496 [1.000] -[kpt 6 5 3] 22.0777 [1.000] 25.2116 [0.000] 27.5039 [0.000] 31.7301 [0.000] 32.4594 [0.000] -[kpt 6 5 4] 35.0098 [0.000] 36.6777 [0.000] 39.7346 [0.000] 41.8390 [0.000] +[kpt 6 5 0] -103.1503 [1.000] -68.1483 [1.000] -68.1429 [1.000] -68.1406 [1.000] -31.9675 [1.000] +[kpt 6 5 1] -13.3587 [1.000] -13.2863 [1.000] -13.0984 [1.000] -13.0898 [1.000] -13.0669 [1.000] +[kpt 6 5 2] -0.9197 [1.000] -0.4801 [1.000] -0.3304 [1.000] 9.0111 [1.000] 18.6520 [1.000] +[kpt 6 5 3] 22.3477 [1.000] 25.5620 [0.000] 27.6291 [0.000] 31.8264 [0.000] 32.4864 [0.000] +[kpt 6 5 4] 35.0350 [0.000] 36.5972 [0.000] 39.6494 [0.000] 41.4184 [0.000] ------------ SPIN DOWN -------------- -[kpt 6 5 0] -104.3509 [1.000] -69.3241 [1.000] -69.3190 [1.000] -69.3169 [1.000] -28.7877 [1.000] -[kpt 6 5 1] -14.4030 [1.000] -14.3338 [1.000] -14.2852 [1.000] -14.2778 [1.000] -14.2576 [1.000] -[kpt 6 5 2] 1.7048 [1.000] 2.3776 [1.000] 2.5838 [1.000] 9.1441 [1.000] 18.6885 [1.000] -[kpt 6 5 3] 22.3052 [1.000] 25.4771 [0.000] 27.7218 [0.000] 31.9604 [0.000] 32.6655 [0.000] -[kpt 6 5 4] 35.2365 [0.000] 36.8874 [0.000] 40.0183 [0.000] 41.9103 [0.000] +[kpt 6 5 0] -102.2173 [1.000] -67.2336 [1.000] -67.2280 [1.000] -67.2257 [1.000] -30.9604 [1.000] +[kpt 6 5 1] -12.3910 [1.000] -12.3150 [1.000] -12.2683 [1.000] -12.2593 [1.000] -12.2351 [1.000] +[kpt 6 5 2] -0.0203 [1.000] 0.4640 [1.000] 0.6261 [1.000] 9.3142 [1.000] 18.9177 [1.000] +[kpt 6 5 3] 22.6082 [1.000] 25.8662 [0.000] 27.8939 [0.000] 32.1028 [0.000] 32.7395 [0.000] +[kpt 6 5 4] 35.3146 [0.000] 36.8607 [0.000] 40.0062 [0.000] 41.7399 [0.000] @@ -2333,19 +2333,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 7 5 0] -105.2429 [1.000] -70.2021 [1.000] -70.1921 [1.000] -70.1901 [1.000] -29.7101 [1.000] -[kpt 7 5 1] -15.3275 [1.000] -15.2109 [1.000] -15.0912 [1.000] -15.0849 [1.000] -15.0470 [1.000] -[kpt 7 5 2] 0.5233 [1.000] 1.5804 [1.000] 1.7525 [1.000] 10.4107 [1.000] 15.6807 [1.000] -[kpt 7 5 3] 22.5491 [0.668] 25.3535 [0.000] 28.4020 [0.000] 30.4953 [0.000] 34.3232 [0.000] -[kpt 7 5 4] 34.3354 [0.000] 35.2184 [0.000] 39.9770 [0.000] 41.1424 [0.000] +[kpt 7 5 0] -103.1496 [1.000] -68.1533 [1.000] -68.1425 [1.000] -68.1403 [1.000] -31.9530 [1.000] +[kpt 7 5 1] -13.3547 [1.000] -13.2266 [1.000] -13.1182 [1.000] -13.1104 [1.000] -13.0648 [1.000] +[kpt 7 5 2] -1.2354 [1.000] -0.4256 [1.000] -0.2888 [1.000] 10.5567 [1.000] 15.8585 [1.000] +[kpt 7 5 3] 22.8713 [0.995] 25.7107 [0.000] 28.3917 [0.000] 30.6036 [0.000] 34.2896 [0.000] +[kpt 7 5 4] 34.3560 [0.000] 35.2364 [0.000] 40.0792 [0.000] 41.1465 [0.000] ------------ SPIN DOWN -------------- -[kpt 7 5 0] -104.3507 [1.000] -69.3289 [1.000] -69.3186 [1.000] -69.3165 [1.000] -28.7702 [1.000] -[kpt 7 5 1] -14.3994 [1.000] -14.3026 [1.000] -14.2959 [1.000] -14.2769 [1.000] -14.2559 [1.000] -[kpt 7 5 2] 1.2939 [1.000] 2.4505 [1.000] 2.6374 [1.000] 10.7343 [1.000] 15.9156 [1.000] -[kpt 7 5 3] 22.7719 [0.000] 25.6139 [0.000] 28.6227 [0.000] 30.6872 [0.000] 34.5349 [0.000] -[kpt 7 5 4] 34.5448 [0.000] 35.4809 [0.000] 40.2447 [0.000] 41.3552 [0.000] +[kpt 7 5 0] -102.2166 [1.000] -67.2388 [1.000] -67.2276 [1.000] -67.2253 [1.000] -30.9452 [1.000] +[kpt 7 5 1] -12.3868 [1.000] -12.2892 [1.000] -12.2809 [1.000] -12.2521 [1.000] -12.2329 [1.000] +[kpt 7 5 2] -0.3581 [1.000] 0.5231 [1.000] 0.6710 [1.000] 10.8837 [1.000] 16.1190 [1.000] +[kpt 7 5 3] 23.1293 [0.000] 26.0138 [0.000] 28.6657 [0.000] 30.8201 [0.000] 34.5499 [0.000] +[kpt 7 5 4] 34.6100 [0.000] 35.5544 [0.000] 40.4155 [0.000] 41.4044 [0.000] @@ -2355,19 +2355,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 8 5 0] -105.2427 [1.000] -70.2039 [1.000] -70.1919 [1.000] -70.1899 [1.000] -29.7031 [1.000] -[kpt 8 5 1] -15.3266 [1.000] -15.1882 [1.000] -15.0981 [1.000] -15.0917 [1.000] -15.0462 [1.000] -[kpt 8 5 2] 0.3758 [1.000] 1.6097 [1.000] 1.7732 [1.000] 11.6426 [1.000] 14.0379 [1.000] -[kpt 8 5 3] 22.8172 [0.000] 25.4128 [0.000] 28.9830 [0.000] 29.7814 [0.000] 33.7081 [0.000] -[kpt 8 5 4] 33.9440 [0.000] 37.0683 [0.000] 39.3864 [0.000] 39.7825 [0.000] +[kpt 8 5 0] -103.1498 [1.000] -68.1553 [1.000] -68.1423 [1.000] -68.1400 [1.000] -31.9469 [1.000] +[kpt 8 5 1] -13.3529 [1.000] -13.2017 [1.000] -13.1264 [1.000] -13.1185 [1.000] -13.0639 [1.000] +[kpt 8 5 2] -1.3584 [1.000] -0.4024 [1.000] -0.2714 [1.000] 11.7977 [1.000] 14.1924 [1.000] +[kpt 8 5 3] 23.1412 [0.000] 25.7696 [0.000] 28.6852 [0.000] 30.1326 [0.000] 33.6465 [0.000] +[kpt 8 5 4] 34.0502 [0.000] 37.2588 [0.000] 39.3075 [0.000] 39.9737 [0.000] ------------ SPIN DOWN -------------- -[kpt 8 5 0] -104.3505 [1.000] -69.3308 [1.000] -69.3184 [1.000] -69.3163 [1.000] -28.7629 [1.000] -[kpt 8 5 1] -14.3983 [1.000] -14.3098 [1.000] -14.3031 [1.000] -14.2551 [1.000] -14.2530 [1.000] -[kpt 8 5 2] 1.1386 [1.000] 2.4825 [1.000] 2.6598 [1.000] 12.0090 [1.000] 14.2352 [1.000] -[kpt 8 5 3] 23.0365 [0.000] 25.6706 [0.000] 29.2229 [0.000] 29.9489 [0.000] 33.9143 [0.000] -[kpt 8 5 4] 34.1582 [0.000] 37.3544 [0.000] 39.5777 [0.000] 40.0628 [0.000] +[kpt 8 5 0] -102.2168 [1.000] -67.2408 [1.000] -67.2274 [1.000] -67.2250 [1.000] -30.9389 [1.000] +[kpt 8 5 1] -12.3848 [1.000] -12.2979 [1.000] -12.2896 [1.000] -12.2320 [1.000] -12.2259 [1.000] +[kpt 8 5 2] -0.4888 [1.000] 0.5484 [1.000] 0.6898 [1.000] 12.1647 [1.000] 14.4186 [1.000] +[kpt 8 5 3] 23.3985 [0.000] 26.0721 [0.000] 28.9728 [0.000] 30.3278 [0.000] 33.9024 [0.000] +[kpt 8 5 4] 34.3024 [0.000] 37.5806 [0.000] 39.5573 [0.000] 40.3188 [0.000] @@ -2377,19 +2377,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 9 5 0] -105.2426 [1.000] -70.1971 [1.000] -70.1971 [1.000] -70.1901 [1.000] -29.7115 [1.000] -[kpt 9 5 1] -15.3071 [1.000] -15.2308 [1.000] -15.0894 [1.000] -15.0668 [1.000] -15.0640 [1.000] -[kpt 9 5 2] 0.9245 [1.000] 1.2105 [1.000] 1.7402 [1.000] 9.7679 [1.000] 18.8541 [1.000] -[kpt 9 5 3] 19.1408 [1.000] 25.6326 [0.000] 28.7867 [0.000] 30.1057 [0.000] 33.8386 [0.000] -[kpt 9 5 4] 34.5386 [0.000] 37.6777 [0.000] 38.8946 [0.000] 39.7332 [0.000] +[kpt 9 5 0] -103.1497 [1.000] -68.1479 [1.000] -68.1479 [1.000] -68.1403 [1.000] -31.9541 [1.000] +[kpt 9 5 1] -13.3326 [1.000] -13.2478 [1.000] -13.1158 [1.000] -13.0886 [1.000] -13.0843 [1.000] +[kpt 9 5 2] -0.9034 [1.000] -0.7362 [1.000] -0.3004 [1.000] 9.9269 [1.000] 19.0226 [1.000] +[kpt 9 5 3] 19.4487 [1.000] 26.0045 [0.000] 28.6949 [0.000] 30.2669 [0.000] 33.7344 [0.000] +[kpt 9 5 4] 34.5913 [0.000] 37.6642 [0.000] 39.1037 [0.000] 39.7993 [0.000] ------------ SPIN DOWN -------------- -[kpt 9 5 0] -104.3507 [1.000] -69.3238 [1.000] -69.3238 [1.000] -69.3165 [1.000] -28.7718 [1.000] -[kpt 9 5 1] -14.3781 [1.000] -14.3006 [1.000] -14.2976 [1.000] -14.2767 [1.000] -14.2739 [1.000] -[kpt 9 5 2] 1.7192 [1.000] 2.0555 [1.000] 2.6240 [1.000] 10.0821 [1.000] 19.0967 [1.000] -[kpt 9 5 3] 19.3637 [1.000] 25.9001 [0.000] 29.0290 [0.000] 30.2892 [0.000] 34.0668 [0.000] -[kpt 9 5 4] 34.8131 [0.000] 37.7985 [0.000] 39.1256 [0.000] 40.0234 [0.000] +[kpt 9 5 0] -102.2168 [1.000] -67.2332 [1.000] -67.2332 [1.000] -67.2253 [1.000] -30.9464 [1.000] +[kpt 9 5 1] -12.3637 [1.000] -12.2866 [1.000] -12.2743 [1.000] -12.2582 [1.000] -12.2534 [1.000] +[kpt 9 5 2] -0.0044 [1.000] 0.1917 [1.000] 0.6585 [1.000] 10.2429 [1.000] 19.2865 [1.000] +[kpt 9 5 3] 19.7087 [1.000] 26.3045 [0.000] 28.9853 [0.000] 30.4874 [0.000] 34.0193 [0.000] +[kpt 9 5 4] 34.9171 [0.000] 37.8498 [0.000] 39.3886 [0.000] 40.1597 [0.000] @@ -2399,19 +2399,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 10 5 0] -105.2419 [1.000] -70.2017 [1.000] -70.1968 [1.000] -70.1897 [1.000] -29.6961 [1.000] -[kpt 10 5 1] -15.2973 [1.000] -15.1829 [1.000] -15.1040 [1.000] -15.0816 [1.000] -15.0628 [1.000] -[kpt 10 5 2] 0.6745 [1.000] 1.2183 [1.000] 1.7778 [1.000] 11.0328 [1.000] 16.4059 [1.000] -[kpt 10 5 3] 19.6473 [1.000] 26.1382 [0.000] 27.6631 [0.000] 30.8747 [0.000] 33.1059 [0.000] -[kpt 10 5 4] 35.6893 [0.000] 37.0747 [0.000] 37.7339 [0.000] 39.5777 [0.000] +[kpt 10 5 0] -103.1491 [1.000] -68.1529 [1.000] -68.1475 [1.000] -68.1399 [1.000] -31.9406 [1.000] +[kpt 10 5 1] -13.3212 [1.000] -13.1947 [1.000] -13.1333 [1.000] -13.1060 [1.000] -13.0830 [1.000] +[kpt 10 5 2] -1.1316 [1.000] -0.7216 [1.000] -0.2702 [1.000] 11.2292 [1.000] 16.5893 [1.000] +[kpt 10 5 3] 19.9292 [1.000] 26.5266 [0.000] 27.5022 [0.000] 31.1033 [0.000] 33.0269 [0.000] +[kpt 10 5 4] 35.5970 [0.000] 37.2782 [0.000] 37.8459 [0.000] 39.6965 [0.000] ------------ SPIN DOWN -------------- -[kpt 10 5 0] -104.3502 [1.000] -69.3286 [1.000] -69.3234 [1.000] -69.3162 [1.000] -28.7557 [1.000] -[kpt 10 5 1] -14.3676 [1.000] -14.3160 [1.000] -14.2924 [1.000] -14.2726 [1.000] -14.2472 [1.000] -[kpt 10 5 2] 1.4628 [1.000] 2.0607 [1.000] 2.6645 [1.000] 11.3540 [1.000] 16.6392 [1.000] -[kpt 10 5 3] 19.8736 [1.000] 26.4037 [0.000] 27.8971 [0.000] 31.0728 [0.000] 33.3320 [0.000] -[kpt 10 5 4] 35.9119 [0.000] 37.3407 [0.000] 37.9923 [0.000] 39.8386 [0.000] +[kpt 10 5 0] -102.2160 [1.000] -67.2384 [1.000] -67.2328 [1.000] -67.2249 [1.000] -30.9323 [1.000] +[kpt 10 5 1] -12.3517 [1.000] -12.3050 [1.000] -12.2763 [1.000] -12.2521 [1.000] -12.2181 [1.000] +[kpt 10 5 2] -0.2423 [1.000] 0.2052 [1.000] 0.6910 [1.000] 11.5565 [1.000] 16.8489 [1.000] +[kpt 10 5 3] 20.1855 [1.000] 26.8355 [0.000] 27.7781 [0.000] 31.3347 [0.000] 33.3069 [0.000] +[kpt 10 5 4] 35.8649 [0.000] 37.5986 [0.000] 38.1563 [0.000] 40.0140 [0.000] @@ -2421,19 +2421,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 11 5 0] -105.2422 [1.000] -70.2036 [1.000] -70.1966 [1.000] -70.1895 [1.000] -29.6898 [1.000] -[kpt 11 5 1] -15.2945 [1.000] -15.1613 [1.000] -15.1102 [1.000] -15.0885 [1.000] -15.0619 [1.000] -[kpt 11 5 2] 0.5464 [1.000] 1.2570 [1.000] 1.7934 [1.000] 11.9149 [1.000] 15.0696 [1.000] -[kpt 11 5 3] 19.9838 [1.000] 26.3546 [0.000] 26.9362 [0.000] 32.0545 [0.000] 32.9529 [0.000] -[kpt 11 5 4] 34.2089 [0.000] 36.3342 [0.000] 39.4102 [0.000] 40.5712 [0.000] +[kpt 11 5 0] -103.1488 [1.000] -68.1549 [1.000] -68.1473 [1.000] -68.1397 [1.000] -31.9350 [1.000] +[kpt 11 5 1] -13.3181 [1.000] -13.1707 [1.000] -13.1406 [1.000] -13.1138 [1.000] -13.0816 [1.000] +[kpt 11 5 2] -1.2431 [1.000] -0.6919 [1.000] -0.2576 [1.000] 12.1736 [1.000] 15.1904 [1.000] +[kpt 11 5 3] 20.2928 [1.000] 26.7408 [0.000] 26.7664 [0.000] 32.4148 [0.000] 32.8886 [0.000] +[kpt 11 5 4] 34.0197 [0.000] 36.4923 [0.000] 39.5618 [0.000] 40.7973 [0.000] ------------ SPIN DOWN -------------- -[kpt 11 5 0] -104.3499 [1.000] -69.3305 [1.000] -69.3232 [1.000] -69.3160 [1.000] -28.7490 [1.000] -[kpt 11 5 1] -14.3646 [1.000] -14.3225 [1.000] -14.2997 [1.000] -14.2717 [1.000] -14.2245 [1.000] -[kpt 11 5 2] 1.3293 [1.000] 2.1029 [1.000] 2.6814 [1.000] 12.2474 [1.000] 15.2922 [1.000] -[kpt 11 5 3] 20.2074 [1.000] 26.6206 [0.000] 27.1662 [0.000] 32.2482 [0.000] 33.1751 [0.000] -[kpt 11 5 4] 34.4285 [0.000] 36.6034 [0.000] 39.6654 [0.000] 40.8066 [0.000] +[kpt 11 5 0] -102.2162 [1.000] -67.2405 [1.000] -67.2326 [1.000] -67.2247 [1.000] -30.9264 [1.000] +[kpt 11 5 1] -12.3482 [1.000] -12.3128 [1.000] -12.2846 [1.000] -12.2506 [1.000] -12.1928 [1.000] +[kpt 11 5 2] -0.3599 [1.000] 0.2376 [1.000] 0.7046 [1.000] 12.5172 [1.000] 15.4357 [1.000] +[kpt 11 5 3] 20.5466 [1.000] 27.0363 [0.000] 27.0511 [0.000] 32.6336 [0.000] 33.1634 [0.000] +[kpt 11 5 4] 34.2901 [0.000] 36.8196 [0.000] 39.8809 [0.000] 41.0358 [0.000] @@ -2443,19 +2443,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.000000 0.375000 0 ------------- SPIN UP --------------- -[kpt 12 5 0] -105.2420 [1.000] -70.2014 [1.000] -70.2011 [1.000] -70.1894 [1.000] -29.6822 [1.000] -[kpt 12 5 1] -15.2782 [1.000] -15.1427 [1.000] -15.1168 [1.000] -15.0796 [1.000] -15.0781 [1.000] -[kpt 12 5 2] 0.7963 [1.000] 0.9222 [1.000] 1.8031 [1.000] 11.8422 [1.000] 17.2346 [1.000] -[kpt 12 5 3] 17.4733 [1.000] 25.6491 [0.000] 27.1105 [0.000] 32.3634 [0.000] 32.4801 [0.000] -[kpt 12 5 4] 34.5671 [0.000] 37.1195 [0.000] 37.4908 [0.000] 41.4926 [0.000] +[kpt 12 5 0] -103.1487 [1.000] -68.1525 [1.000] -68.1523 [1.000] -68.1395 [1.000] -31.9282 [1.000] +[kpt 12 5 1] -13.3003 [1.000] -13.1494 [1.000] -13.1483 [1.000] -13.1027 [1.000] -13.1003 [1.000] +[kpt 12 5 2] -1.0501 [1.000] -0.9742 [1.000] -0.2515 [1.000] 12.1546 [1.000] 17.4933 [1.000] +[kpt 12 5 3] 17.6038 [1.000] 25.5144 [0.000] 27.5444 [0.000] 32.2805 [0.000] 32.7025 [0.000] +[kpt 12 5 4] 34.7200 [0.000] 36.9208 [0.000] 37.5574 [0.000] 41.4873 [0.000] ------------ SPIN DOWN -------------- -[kpt 12 5 0] -104.3497 [1.000] -69.3282 [1.000] -69.3281 [1.000] -69.3158 [1.000] -28.7411 [1.000] -[kpt 12 5 1] -14.3478 [1.000] -14.3292 [1.000] -14.2903 [1.000] -14.2887 [1.000] -14.2050 [1.000] -[kpt 12 5 2] 1.6002 [1.000] 1.7465 [1.000] 2.6918 [1.000] 12.1441 [1.000] 17.4557 [1.000] -[kpt 12 5 3] 17.7272 [1.000] 25.9014 [0.000] 27.3862 [0.000] 32.5902 [0.000] 32.7056 [0.000] -[kpt 12 5 4] 34.8205 [0.000] 37.1280 [0.000] 37.8440 [0.000] 41.6896 [0.000] +[kpt 12 5 0] -102.2157 [1.000] -67.2380 [1.000] -67.2377 [1.000] -67.2246 [1.000] -30.9194 [1.000] +[kpt 12 5 1] -12.3300 [1.000] -12.3206 [1.000] -12.2728 [1.000] -12.2703 [1.000] -12.1700 [1.000] +[kpt 12 5 2] -0.1511 [1.000] -0.0629 [1.000] 0.7111 [1.000] 12.4738 [1.000] 17.7451 [1.000] +[kpt 12 5 3] 17.8741 [1.000] 25.7837 [0.000] 27.8628 [0.000] 32.5606 [0.000] 32.9485 [0.000] +[kpt 12 5 4] 35.0307 [0.000] 37.1804 [0.000] 37.9320 [0.000] 41.8572 [0.000] @@ -2465,19 +2465,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.000000 0.375000 0 ------------- SPIN UP --------------- -[kpt 13 5 0] -105.2417 [1.000] -70.2032 [1.000] -70.2011 [1.000] -70.1892 [1.000] -29.6764 [1.000] -[kpt 13 5 1] -15.2730 [1.000] -15.1236 [1.000] -15.1217 [1.000] -15.0852 [1.000] -15.0776 [1.000] -[kpt 13 5 2] 0.7251 [1.000] 0.9304 [1.000] 1.8137 [1.000] 12.3298 [1.000] 16.3399 [1.000] -[kpt 13 5 3] 17.8726 [1.000] 24.7667 [0.000] 27.6837 [0.000] 32.1594 [0.000] 33.3904 [0.000] -[kpt 13 5 4] 33.6923 [0.000] 35.7525 [0.000] 37.9598 [0.000] 44.0726 [0.000] +[kpt 13 5 0] -103.1487 [1.000] -68.1545 [1.000] -68.1522 [1.000] -68.1393 [1.000] -31.9231 [1.000] +[kpt 13 5 1] -13.2944 [1.000] -13.1542 [1.000] -13.1280 [1.000] -13.1092 [1.000] -13.0998 [1.000] +[kpt 13 5 2] -1.1244 [1.000] -0.9652 [1.000] -0.2438 [1.000] 12.7498 [1.000] 16.4478 [1.000] +[kpt 13 5 3] 18.0776 [1.000] 24.6127 [0.000] 28.1645 [0.000] 32.0839 [0.000] 33.5174 [0.000] +[kpt 13 5 4] 34.0725 [0.000] 35.5472 [0.000] 37.8842 [0.000] 43.2050 [0.000] ------------ SPIN DOWN -------------- -[kpt 13 5 0] -104.3494 [1.000] -69.3301 [1.000] -69.3279 [1.000] -69.3156 [1.000] -28.7351 [1.000] -[kpt 13 5 1] -14.3421 [1.000] -14.3346 [1.000] -14.2963 [1.000] -14.2882 [1.000] -14.1846 [1.000] -[kpt 13 5 2] 1.5306 [1.000] 1.7542 [1.000] 2.7031 [1.000] 12.6157 [1.000] 16.5870 [1.000] -[kpt 13 5 3] 18.1153 [1.000] 24.9816 [0.000] 27.9648 [0.000] 32.3827 [0.000] 33.6390 [0.000] -[kpt 13 5 4] 33.9159 [0.000] 35.9227 [0.000] 38.1638 [0.000] 44.5577 [0.000] +[kpt 13 5 0] -102.2157 [1.000] -67.2401 [1.000] -67.2377 [1.000] -67.2243 [1.000] -30.9140 [1.000] +[kpt 13 5 1] -12.3273 [1.000] -12.3234 [1.000] -12.2797 [1.000] -12.2698 [1.000] -12.1475 [1.000] +[kpt 13 5 2] -0.2266 [1.000] -0.0541 [1.000] 0.7194 [1.000] 13.0628 [1.000] 16.7116 [1.000] +[kpt 13 5 3] 18.3409 [1.000] 24.8772 [0.000] 28.4878 [0.000] 32.3607 [0.000] 33.8247 [0.000] +[kpt 13 5 4] 34.3154 [0.000] 35.7878 [0.000] 38.1412 [0.000] 43.8130 [0.000] @@ -2487,19 +2487,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.000000 0.500000 0 ------------- SPIN UP --------------- -[kpt 14 5 0] -105.2415 [1.000] -70.2031 [1.000] -70.2028 [1.000] -70.1891 [1.000] -29.6709 [1.000] -[kpt 14 5 1] -15.2665 [1.000] -15.1264 [1.000] -15.1048 [1.000] -15.0842 [1.000] -15.0839 [1.000] -[kpt 14 5 2] 0.8016 [1.000] 0.8016 [1.000] 1.8221 [1.000] 12.5879 [1.000] 17.0187 [1.000] -[kpt 14 5 3] 17.0190 [1.000] 23.7165 [0.000] 28.6519 [0.000] 31.8175 [0.000] 31.8349 [0.000] -[kpt 14 5 4] 34.5045 [0.000] 36.6880 [0.000] 36.7517 [0.000] 42.8916 [0.000] +[kpt 14 5 0] -103.1485 [1.000] -68.1543 [1.000] -68.1540 [1.000] -68.1392 [1.000] -31.9181 [1.000] +[kpt 14 5 1] -13.2872 [1.000] -13.1597 [1.000] -13.1072 [1.000] -13.1071 [1.000] -13.1070 [1.000] +[kpt 14 5 2] -1.0742 [1.000] -1.0742 [1.000] -0.2380 [1.000] 13.1230 [1.000] 17.1330 [1.000] +[kpt 14 5 3] 17.1333 [1.000] 23.5698 [0.000] 29.3161 [0.000] 31.7610 [0.000] 31.7654 [0.000] +[kpt 14 5 4] 35.0742 [0.000] 36.6134 [0.000] 36.7185 [0.000] 41.9895 [0.000] ------------ SPIN DOWN -------------- -[kpt 14 5 0] -104.3493 [1.000] -69.3300 [1.000] -69.3297 [1.000] -69.3155 [1.000] -28.7294 [1.000] -[kpt 14 5 1] -14.3396 [1.000] -14.3356 [1.000] -14.2948 [1.000] -14.2946 [1.000] -14.1645 [1.000] -[kpt 14 5 2] 1.6173 [1.000] 1.6173 [1.000] 2.7121 [1.000] 12.8452 [1.000] 17.2776 [1.000] -[kpt 14 5 3] 17.2779 [1.000] 23.9368 [0.000] 28.9560 [0.000] 32.0432 [0.000] 32.0654 [0.000] -[kpt 14 5 4] 34.7596 [0.000] 36.8540 [0.000] 36.9070 [0.000] 43.4364 [0.000] +[kpt 14 5 0] -102.2155 [1.000] -67.2399 [1.000] -67.2396 [1.000] -67.2242 [1.000] -30.9088 [1.000] +[kpt 14 5 1] -12.3331 [1.000] -12.3158 [1.000] -12.2776 [1.000] -12.2775 [1.000] -12.1251 [1.000] +[kpt 14 5 2] -0.1700 [1.000] -0.1700 [1.000] 0.7255 [1.000] 13.4177 [1.000] 17.4060 [1.000] +[kpt 14 5 3] 17.4062 [1.000] 23.8322 [0.000] 29.6658 [0.000] 32.0215 [0.000] 32.0451 [0.000] +[kpt 14 5 4] 35.3701 [0.000] 36.8045 [0.000] 36.8847 [0.000] 42.6260 [0.000] @@ -2509,19 +2509,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 15 5 0] -105.2434 [1.000] -70.1927 [1.000] -70.1926 [1.000] -70.1925 [1.000] -29.7367 [1.000] -[kpt 15 5 1] -15.3147 [1.000] -15.3147 [1.000] -15.0574 [1.000] -15.0573 [1.000] -15.0573 [1.000] -[kpt 15 5 2] 1.2777 [1.000] 1.5206 [1.000] 1.5206 [1.000] 8.1073 [1.000] 21.3122 [1.000] -[kpt 15 5 3] 21.3123 [1.000] 23.4009 [0.000] 29.1790 [0.000] 29.1825 [0.000] 34.3882 [0.000] -[kpt 15 5 4] 34.3983 [0.000] 38.2485 [0.000] 40.7276 [0.000] 40.7436 [0.000] +[kpt 15 5 0] -103.1506 [1.000] -68.1431 [1.000] -68.1430 [1.000] -68.1429 [1.000] -31.9761 [1.000] +[kpt 15 5 1] -13.3410 [1.000] -13.3410 [1.000] -13.0779 [1.000] -13.0772 [1.000] -13.0772 [1.000] +[kpt 15 5 2] -0.6196 [1.000] -0.4815 [1.000] -0.4815 [1.000] 8.3056 [1.000] 21.5290 [1.000] +[kpt 15 5 3] 21.5291 [1.000] 23.7326 [0.000] 29.3430 [0.000] 29.3458 [0.000] 34.3388 [0.000] +[kpt 15 5 4] 34.3460 [0.000] 38.2086 [0.000] 40.3957 [0.000] 40.4111 [0.000] ------------ SPIN DOWN -------------- -[kpt 15 5 0] -104.3512 [1.000] -69.3192 [1.000] -69.3192 [1.000] -69.3190 [1.000] -28.7981 [1.000] -[kpt 15 5 1] -14.3861 [1.000] -14.3860 [1.000] -14.2669 [1.000] -14.2669 [1.000] -14.2668 [1.000] -[kpt 15 5 2] 2.0962 [1.000] 2.3880 [1.000] 2.3881 [1.000] 8.3917 [1.000] 21.5385 [1.000] -[kpt 15 5 3] 21.5385 [1.000] 23.6688 [0.000] 29.4166 [0.000] 29.4193 [0.000] 34.5946 [0.000] -[kpt 15 5 4] 34.6050 [0.000] 38.5663 [0.000] 41.0726 [0.000] 41.0880 [0.000] +[kpt 15 5 0] -102.2177 [1.000] -67.2283 [1.000] -67.2282 [1.000] -67.2281 [1.000] -30.9695 [1.000] +[kpt 15 5 1] -12.3725 [1.000] -12.3725 [1.000] -12.2467 [1.000] -12.2459 [1.000] -12.2459 [1.000] +[kpt 15 5 2] 0.3007 [1.000] 0.4643 [1.000] 0.4643 [1.000] 8.5949 [1.000] 21.7839 [1.000] +[kpt 15 5 3] 21.7840 [1.000] 24.0402 [0.000] 29.6276 [0.000] 29.6302 [0.000] 34.5890 [0.000] +[kpt 15 5 4] 34.5968 [0.000] 38.5923 [0.000] 40.8121 [0.000] 40.8288 [0.000] @@ -2531,19 +2531,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 16 5 0] -105.2428 [1.000] -70.1973 [1.000] -70.1924 [1.000] -70.1922 [1.000] -29.7204 [1.000] -[kpt 16 5 1] -15.3122 [1.000] -15.2598 [1.000] -15.0756 [1.000] -15.0726 [1.000] -15.0557 [1.000] -[kpt 16 5 2] 0.9438 [1.000] 1.4947 [1.000] 1.5837 [1.000] 9.1651 [1.000] 18.6193 [1.000] -[kpt 16 5 3] 21.5879 [1.000] 23.5736 [0.000] 29.2990 [0.000] 32.2979 [0.000] 32.4717 [0.000] -[kpt 16 5 4] 33.2159 [0.000] 37.8544 [0.000] 38.9547 [0.000] 41.9446 [0.000] +[kpt 16 5 0] -103.1500 [1.000] -68.1481 [1.000] -68.1427 [1.000] -68.1426 [1.000] -31.9620 [1.000] +[kpt 16 5 1] -13.3379 [1.000] -13.2798 [1.000] -13.0993 [1.000] -13.0955 [1.000] -13.0752 [1.000] +[kpt 16 5 2] -0.8938 [1.000] -0.4926 [1.000] -0.4287 [1.000] 9.3248 [1.000] 18.8271 [1.000] +[kpt 16 5 3] 21.8543 [1.000] 23.9001 [0.000] 29.3218 [0.000] 32.3216 [0.000] 32.5830 [0.000] +[kpt 16 5 4] 33.2963 [0.000] 38.0399 [0.000] 38.7899 [0.000] 41.2346 [0.000] ------------ SPIN DOWN -------------- -[kpt 16 5 0] -104.3510 [1.000] -69.3240 [1.000] -69.3189 [1.000] -69.3187 [1.000] -28.7812 [1.000] -[kpt 16 5 1] -14.3833 [1.000] -14.3283 [1.000] -14.2861 [1.000] -14.2829 [1.000] -14.2651 [1.000] -[kpt 16 5 2] 1.7411 [1.000] 2.3560 [1.000] 2.4567 [1.000] 9.4718 [1.000] 18.8563 [1.000] -[kpt 16 5 3] 21.8068 [1.000] 23.8377 [0.000] 29.5399 [0.000] 32.5499 [0.000] 32.6593 [0.000] -[kpt 16 5 4] 33.4213 [0.000] 38.1380 [0.000] 39.1902 [0.000] 42.4323 [0.000] +[kpt 16 5 0] -102.2171 [1.000] -67.2334 [1.000] -67.2279 [1.000] -67.2278 [1.000] -30.9547 [1.000] +[kpt 16 5 1] -12.3692 [1.000] -12.3082 [1.000] -12.2693 [1.000] -12.2652 [1.000] -12.2438 [1.000] +[kpt 16 5 2] 0.0078 [1.000] 0.4494 [1.000] 0.5215 [1.000] 9.6331 [1.000] 19.0908 [1.000] +[kpt 16 5 3] 22.1045 [1.000] 24.2032 [0.000] 29.6148 [0.000] 32.6257 [0.000] 32.7998 [0.000] +[kpt 16 5 4] 33.5436 [0.000] 38.3650 [0.000] 39.0894 [0.000] 41.6693 [0.000] @@ -2553,19 +2553,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 17 5 0] -105.2427 [1.000] -70.2020 [1.000] -70.1920 [1.000] -70.1919 [1.000] -29.7043 [1.000] -[kpt 17 5 1] -15.3098 [1.000] -15.2046 [1.000] -15.0938 [1.000] -15.0876 [1.000] -15.0539 [1.000] -[kpt 17 5 2] 0.5827 [1.000] 1.5518 [1.000] 1.6474 [1.000] 10.6335 [1.000] 15.9274 [1.000] -[kpt 17 5 3] 21.9004 [1.000] 24.2639 [0.000] 29.1052 [0.000] 31.6285 [0.000] 31.6394 [0.000] -[kpt 17 5 4] 35.5063 [0.000] 37.1022 [0.000] 37.4011 [0.000] 41.6491 [0.000] +[kpt 17 5 0] -103.1494 [1.000] -68.1531 [1.000] -68.1423 [1.000] -68.1422 [1.000] -31.9479 [1.000] +[kpt 17 5 1] -13.3346 [1.000] -13.2194 [1.000] -13.1212 [1.000] -13.1131 [1.000] -13.0730 [1.000] +[kpt 17 5 2] -1.1938 [1.000] -0.4473 [1.000] -0.3757 [1.000] 10.7918 [1.000] 16.1059 [1.000] +[kpt 17 5 3] 22.2354 [1.000] 24.5973 [0.000] 28.8971 [0.000] 31.6264 [0.000] 31.9549 [0.000] +[kpt 17 5 4] 35.5814 [0.000] 36.9990 [0.000] 37.5752 [0.000] 41.0380 [0.000] ------------ SPIN DOWN -------------- -[kpt 17 5 0] -104.3505 [1.000] -69.3288 [1.000] -69.3185 [1.000] -69.3184 [1.000] -28.7642 [1.000] -[kpt 17 5 1] -14.3807 [1.000] -14.3053 [1.000] -14.2987 [1.000] -14.2705 [1.000] -14.2629 [1.000] -[kpt 17 5 2] 1.3600 [1.000] 2.4175 [1.000] 2.5260 [1.000] 10.9579 [1.000] 16.1618 [1.000] -[kpt 17 5 3] 22.1100 [1.000] 24.5301 [0.000] 29.3480 [0.000] 31.8174 [0.000] 31.8448 [0.000] -[kpt 17 5 4] 35.7690 [0.000] 37.3281 [0.000] 37.6656 [0.000] 42.0034 [0.000] +[kpt 17 5 0] -102.2164 [1.000] -67.2386 [1.000] -67.2274 [1.000] -67.2273 [1.000] -30.9399 [1.000] +[kpt 17 5 1] -12.3655 [1.000] -12.2923 [1.000] -12.2839 [1.000] -12.2455 [1.000] -12.2404 [1.000] +[kpt 17 5 2] -0.3118 [1.000] 0.4984 [1.000] 0.5790 [1.000] 11.1196 [1.000] 16.3658 [1.000] +[kpt 17 5 3] 22.4796 [1.000] 24.9037 [0.000] 29.1878 [0.000] 31.8878 [0.000] 32.1607 [0.000] +[kpt 17 5 4] 35.8947 [0.000] 37.2796 [0.000] 37.8951 [0.000] 41.4883 [0.000] @@ -2575,19 +2575,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 18]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 18 5 0] -105.2424 [1.000] -70.2037 [1.000] -70.1918 [1.000] -70.1917 [1.000] -29.6975 [1.000] -[kpt 18 5 1] -15.3087 [1.000] -15.1812 [1.000] -15.1011 [1.000] -15.0938 [1.000] -15.0532 [1.000] -[kpt 18 5 2] 0.4422 [1.000] 1.5786 [1.000] 1.6740 [1.000] 11.7490 [1.000] 14.3878 [1.000] -[kpt 18 5 3] 22.0439 [1.000] 24.6447 [0.000] 28.8944 [0.000] 30.9874 [0.000] 31.5536 [0.000] -[kpt 18 5 4] 36.4878 [0.000] 37.0958 [0.000] 38.1004 [0.000] 39.5833 [0.000] +[kpt 18 5 0] -103.1491 [1.000] -68.1551 [1.000] -68.1421 [1.000] -68.1420 [1.000] -31.9419 [1.000] +[kpt 18 5 1] -13.3336 [1.000] -13.1942 [1.000] -13.1303 [1.000] -13.1205 [1.000] -13.0720 [1.000] +[kpt 18 5 2] -1.3121 [1.000] -0.4271 [1.000] -0.3536 [1.000] 11.9342 [1.000] 14.5303 [1.000] +[kpt 18 5 3] 22.4164 [1.000] 24.9799 [0.000] 28.5983 [0.000] 31.0579 [0.000] 31.9268 [0.000] +[kpt 18 5 4] 36.4120 [0.000] 37.2709 [0.000] 38.1997 [0.000] 39.3532 [0.000] ------------ SPIN DOWN -------------- -[kpt 18 5 0] -104.3501 [1.000] -69.3307 [1.000] -69.3183 [1.000] -69.3182 [1.000] -28.7570 [1.000] -[kpt 18 5 1] -14.3795 [1.000] -14.3130 [1.000] -14.3052 [1.000] -14.2626 [1.000] -14.2456 [1.000] -[kpt 18 5 2] 1.2125 [1.000] 2.4469 [1.000] 2.5549 [1.000] 12.1048 [1.000] 14.5942 [1.000] -[kpt 18 5 3] 22.2486 [1.000] 24.9145 [0.000] 29.1361 [0.000] 31.1996 [0.000] 31.7277 [0.000] -[kpt 18 5 4] 36.7075 [0.000] 37.3610 [0.000] 38.3671 [0.000] 39.8216 [0.000] +[kpt 18 5 0] -102.2166 [1.000] -67.2407 [1.000] -67.2272 [1.000] -67.2271 [1.000] -30.9336 [1.000] +[kpt 18 5 1] -12.3645 [1.000] -12.3020 [1.000] -12.2916 [1.000] -12.2406 [1.000] -12.2174 [1.000] +[kpt 18 5 2] -0.4373 [1.000] 0.5205 [1.000] 0.6030 [1.000] 12.2935 [1.000] 14.7631 [1.000] +[kpt 18 5 3] 22.6573 [1.000] 25.2920 [0.000] 28.8836 [0.000] 31.2755 [0.000] 32.1353 [0.000] +[kpt 18 5 4] 36.6828 [0.000] 37.5901 [0.000] 38.5498 [0.000] 39.6264 [0.000] @@ -2597,19 +2597,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 19]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 19 5 0] -105.2424 [1.000] -70.1970 [1.000] -70.1968 [1.000] -70.1920 [1.000] -29.7054 [1.000] -[kpt 19 5 1] -15.2842 [1.000] -15.2299 [1.000] -15.0900 [1.000] -15.0723 [1.000] -15.0719 [1.000] -[kpt 19 5 2] 0.9554 [1.000] 1.2464 [1.000] 1.6037 [1.000] 10.0324 [1.000] 18.8860 [1.000] -[kpt 19 5 3] 19.3205 [1.000] 23.5724 [0.000] 29.4438 [0.000] 31.9856 [0.000] 32.1622 [0.000] -[kpt 19 5 4] 35.1832 [0.000] 35.6722 [0.000] 40.8997 [0.000] 41.9136 [0.000] +[kpt 19 5 0] -103.1494 [1.000] -68.1478 [1.000] -68.1475 [1.000] -68.1424 [1.000] -31.9488 [1.000] +[kpt 19 5 1] -13.3066 [1.000] -13.2468 [1.000] -13.1165 [1.000] -13.0948 [1.000] -13.0945 [1.000] +[kpt 19 5 2] -0.8827 [1.000] -0.7069 [1.000] -0.4113 [1.000] 10.1969 [1.000] 19.0783 [1.000] +[kpt 19 5 3] 19.6166 [1.000] 23.9085 [0.000] 29.2559 [0.000] 31.8487 [0.000] 32.4039 [0.000] +[kpt 19 5 4] 35.3874 [0.000] 35.9368 [0.000] 41.1806 [0.000] 41.3506 [0.000] ------------ SPIN DOWN -------------- -[kpt 19 5 0] -104.3502 [1.000] -69.3237 [1.000] -69.3235 [1.000] -69.3185 [1.000] -28.7654 [1.000] -[kpt 19 5 1] -14.3539 [1.000] -14.3011 [1.000] -14.2971 [1.000] -14.2823 [1.000] -14.2822 [1.000] -[kpt 19 5 2] 1.7536 [1.000] 2.0948 [1.000] 2.4777 [1.000] 10.3473 [1.000] 19.1222 [1.000] -[kpt 19 5 3] 19.5430 [1.000] 23.8305 [0.000] 29.6943 [0.000] 32.1956 [0.000] 32.3808 [0.000] -[kpt 19 5 4] 35.4009 [0.000] 35.9278 [0.000] 40.7803 [0.000] 42.3062 [0.000] +[kpt 19 5 0] -102.2165 [1.000] -67.2331 [1.000] -67.2328 [1.000] -67.2275 [1.000] -30.9408 [1.000] +[kpt 19 5 1] -12.3364 [1.000] -12.2872 [1.000] -12.2743 [1.000] -12.2645 [1.000] -12.2631 [1.000] +[kpt 19 5 2] 0.0184 [1.000] 0.2237 [1.000] 0.5398 [1.000] 10.5141 [1.000] 19.3375 [1.000] +[kpt 19 5 3] 19.8735 [1.000] 24.2054 [0.000] 29.5441 [0.000] 32.1228 [0.000] 32.6490 [0.000] +[kpt 19 5 4] 35.6560 [0.000] 36.2365 [0.000] 41.2883 [0.000] 41.8130 [0.000] @@ -2619,19 +2619,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 20]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 20 5 0] -105.2422 [1.000] -70.2016 [1.000] -70.1966 [1.000] -70.1916 [1.000] -29.6903 [1.000] -[kpt 20 5 1] -15.2750 [1.000] -15.1808 [1.000] -15.1060 [1.000] -15.0878 [1.000] -15.0706 [1.000] -[kpt 20 5 2] 0.7280 [1.000] 1.2453 [1.000] 1.6549 [1.000] 11.2356 [1.000] 16.5933 [1.000] -[kpt 20 5 3] 19.6088 [1.000] 24.3559 [0.000] 27.9517 [0.000] 30.9365 [0.000] 33.3138 [0.000] -[kpt 20 5 4] 34.4442 [0.000] 38.0357 [0.000] 38.4227 [0.000] 42.6475 [0.000] +[kpt 20 5 0] -103.1489 [1.000] -68.1527 [1.000] -68.1473 [1.000] -68.1419 [1.000] -31.9355 [1.000] +[kpt 20 5 1] -13.2965 [1.000] -13.1924 [1.000] -13.1358 [1.000] -13.1130 [1.000] -13.0925 [1.000] +[kpt 20 5 2] -1.0927 [1.000] -0.7006 [1.000] -0.3706 [1.000] 11.4464 [1.000] 16.7798 [1.000] +[kpt 20 5 3] 19.9123 [1.000] 24.7157 [0.000] 27.7825 [0.000] 30.8668 [0.000] 33.5583 [0.000] +[kpt 20 5 4] 34.6392 [0.000] 38.1481 [0.000] 38.2265 [0.000] 42.0870 [0.000] ------------ SPIN DOWN -------------- -[kpt 20 5 0] -104.3500 [1.000] -69.3284 [1.000] -69.3232 [1.000] -69.3181 [1.000] -28.7495 [1.000] -[kpt 20 5 1] -14.3443 [1.000] -14.3180 [1.000] -14.2990 [1.000] -14.2810 [1.000] -14.2448 [1.000] -[kpt 20 5 2] 1.5221 [1.000] 2.0901 [1.000] 2.5334 [1.000] 11.5532 [1.000] 16.8264 [1.000] -[kpt 20 5 3] 19.8258 [1.000] 24.6188 [0.000] 28.1863 [0.000] 31.1589 [0.000] 33.5179 [0.000] -[kpt 20 5 4] 34.6910 [0.000] 38.2737 [0.000] 38.6689 [0.000] 42.9986 [0.000] +[kpt 20 5 0] -102.2159 [1.000] -67.2382 [1.000] -67.2326 [1.000] -67.2270 [1.000] -30.9269 [1.000] +[kpt 20 5 1] -12.3259 [1.000] -12.3074 [1.000] -12.2838 [1.000] -12.2624 [1.000] -12.2153 [1.000] +[kpt 20 5 2] -0.1993 [1.000] 0.2281 [1.000] 0.5841 [1.000] 11.7715 [1.000] 17.0384 [1.000] +[kpt 20 5 3] 20.1606 [1.000] 25.0177 [0.000] 28.0583 [0.000] 31.1329 [0.000] 33.7999 [0.000] +[kpt 20 5 4] 34.9355 [0.000] 38.4395 [0.000] 38.5390 [0.000] 42.5178 [0.000] @@ -2641,19 +2641,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 21]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 21 5 0] -105.2420 [1.000] -70.2034 [1.000] -70.1964 [1.000] -70.1914 [1.000] -29.6839 [1.000] -[kpt 21 5 1] -15.2725 [1.000] -15.1586 [1.000] -15.1127 [1.000] -15.0942 [1.000] -15.0700 [1.000] -[kpt 21 5 2] 0.6075 [1.000] 1.2798 [1.000] 1.6768 [1.000] 12.0706 [1.000] 15.3026 [1.000] -[kpt 21 5 3] 19.8377 [1.000] 24.9353 [0.000] 27.1923 [0.000] 30.3282 [0.000] 33.9751 [0.000] -[kpt 21 5 4] 34.3121 [0.000] 37.2843 [0.000] 40.2820 [0.000] 41.8363 [0.000] +[kpt 21 5 0] -103.1490 [1.000] -68.1547 [1.000] -68.1471 [1.000] -68.1418 [1.000] -31.9298 [1.000] +[kpt 21 5 1] -13.2937 [1.000] -13.1676 [1.000] -13.1439 [1.000] -13.1205 [1.000] -13.0915 [1.000] +[kpt 21 5 2] -1.1982 [1.000] -0.6741 [1.000] -0.3533 [1.000] 12.3464 [1.000] 15.4276 [1.000] +[kpt 21 5 3] 20.1723 [1.000] 25.3176 [0.000] 27.0301 [0.000] 30.2296 [0.000] 34.2153 [0.000] +[kpt 21 5 4] 34.5490 [0.000] 37.0710 [0.000] 40.4765 [0.000] 41.4324 [0.000] ------------ SPIN DOWN -------------- -[kpt 21 5 0] -104.3498 [1.000] -69.3303 [1.000] -69.3230 [1.000] -69.3179 [1.000] -28.7428 [1.000] -[kpt 21 5 1] -14.3415 [1.000] -14.3252 [1.000] -14.3057 [1.000] -14.2803 [1.000] -14.2217 [1.000] -[kpt 21 5 2] 1.3972 [1.000] 2.1275 [1.000] 2.5573 [1.000] 12.3960 [1.000] 15.5277 [1.000] -[kpt 21 5 3] 20.0487 [1.000] 25.2061 [0.000] 27.4226 [0.000] 30.5464 [0.000] 34.1879 [0.000] -[kpt 21 5 4] 34.5269 [0.000] 37.5193 [0.000] 40.5766 [0.000] 42.1065 [0.000] +[kpt 21 5 0] -102.2160 [1.000] -67.2403 [1.000] -67.2324 [1.000] -67.2268 [1.000] -30.9210 [1.000] +[kpt 21 5 1] -12.3225 [1.000] -12.3164 [1.000] -12.2917 [1.000] -12.2613 [1.000] -12.1896 [1.000] +[kpt 21 5 2] -0.3101 [1.000] 0.2569 [1.000] 0.6029 [1.000] 12.6842 [1.000] 15.6748 [1.000] +[kpt 21 5 3] 20.4154 [1.000] 25.6299 [0.000] 27.3014 [0.000] 30.4944 [0.000] 34.4985 [0.000] +[kpt 21 5 4] 34.7818 [0.000] 37.4069 [0.000] 40.8043 [0.000] 41.8147 [0.000] @@ -2663,19 +2663,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 22]: 0.125000 0.375000 0 ------------- SPIN UP --------------- -[kpt 22 5 0] -105.2417 [1.000] -70.2012 [1.000] -70.2011 [1.000] -70.1913 [1.000] -29.6761 [1.000] -[kpt 22 5 1] -15.2548 [1.000] -15.1424 [1.000] -15.1193 [1.000] -15.0874 [1.000] -15.0869 [1.000] -[kpt 22 5 2] 0.8444 [1.000] 0.9693 [1.000] 1.6919 [1.000] 12.0502 [1.000] 17.3754 [1.000] -[kpt 22 5 3] 17.4401 [1.000] 25.0483 [0.000] 26.1840 [0.000] 30.9952 [0.000] 32.2416 [0.000] -[kpt 22 5 4] 34.8299 [0.000] 39.3265 [0.000] 40.2796 [0.000] 41.8048 [0.000] +[kpt 22 5 0] -103.1487 [1.000] -68.1524 [1.000] -68.1522 [1.000] -68.1416 [1.000] -31.9229 [1.000] +[kpt 22 5 1] -13.2740 [1.000] -13.1516 [1.000] -13.1489 [1.000] -13.1118 [1.000] -13.1117 [1.000] +[kpt 22 5 2] -1.0141 [1.000] -0.9359 [1.000] -0.3427 [1.000] 12.3700 [1.000] 17.6008 [1.000] +[kpt 22 5 3] 17.6475 [1.000] 25.3284 [0.000] 26.1858 [0.000] 30.8860 [0.000] 32.3327 [0.000] +[kpt 22 5 4] 35.0738 [0.000] 39.4005 [0.000] 40.2744 [0.000] 41.8709 [0.000] ------------ SPIN DOWN -------------- -[kpt 22 5 0] -104.3494 [1.000] -69.3281 [1.000] -69.3280 [1.000] -69.3177 [1.000] -28.7348 [1.000] -[kpt 22 5 1] -14.3323 [1.000] -14.3225 [1.000] -14.2984 [1.000] -14.2980 [1.000] -14.2043 [1.000] -[kpt 22 5 2] 1.6536 [1.000] 1.7984 [1.000] 2.5734 [1.000] 12.3479 [1.000] 17.5939 [1.000] -[kpt 22 5 3] 17.6851 [1.000] 25.3083 [0.000] 26.4600 [0.000] 31.1962 [0.000] 32.4803 [0.000] -[kpt 22 5 4] 35.0500 [0.000] 39.3708 [0.000] 40.8903 [0.000] 41.9614 [0.000] +[kpt 22 5 0] -102.2158 [1.000] -67.2378 [1.000] -67.2377 [1.000] -67.2267 [1.000] -30.9138 [1.000] +[kpt 22 5 1] -12.3247 [1.000] -12.3017 [1.000] -12.2827 [1.000] -12.2823 [1.000] -12.1694 [1.000] +[kpt 22 5 2] -0.1113 [1.000] -0.0209 [1.000] 0.6143 [1.000] 12.6858 [1.000] 17.8639 [1.000] +[kpt 22 5 3] 17.8966 [1.000] 25.6152 [0.000] 26.4881 [0.000] 31.1373 [0.000] 32.6215 [0.000] +[kpt 22 5 4] 35.3311 [0.000] 39.3782 [0.000] 40.7327 [0.000] 42.1815 [0.000] @@ -2685,19 +2685,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 23]: 0.125000 0.375000 0 ------------- SPIN UP --------------- -[kpt 23 5 0] -105.2414 [1.000] -70.2031 [1.000] -70.2009 [1.000] -70.1911 [1.000] -29.6702 [1.000] -[kpt 23 5 1] -15.2493 [1.000] -15.1248 [1.000] -15.1233 [1.000] -15.0937 [1.000] -15.0867 [1.000] -[kpt 23 5 2] 0.7801 [1.000] 0.9751 [1.000] 1.7079 [1.000] 12.5581 [1.000] 16.3998 [1.000] -[kpt 23 5 3] 17.8215 [1.000] 25.1059 [0.000] 25.8399 [0.000] 30.5553 [0.000] 31.7514 [0.000] -[kpt 23 5 4] 36.0427 [0.000] 37.9631 [0.000] 40.1681 [0.000] 43.1878 [0.000] +[kpt 23 5 0] -103.1484 [1.000] -68.1544 [1.000] -68.1520 [1.000] -68.1414 [1.000] -31.9177 [1.000] +[kpt 23 5 1] -13.2679 [1.000] -13.1582 [1.000] -13.1274 [1.000] -13.1196 [1.000] -13.1110 [1.000] +[kpt 23 5 2] -1.0812 [1.000] -0.9293 [1.000] -0.3306 [1.000] 12.9790 [1.000] 16.5304 [1.000] +[kpt 23 5 3] 18.0585 [1.000] 24.9537 [0.000] 26.3355 [0.000] 30.4437 [0.000] 31.7782 [0.000] +[kpt 23 5 4] 36.4045 [0.000] 37.7427 [0.000] 40.6073 [0.000] 42.6562 [0.000] ------------ SPIN DOWN -------------- -[kpt 23 5 0] -104.3492 [1.000] -69.3300 [1.000] -69.3277 [1.000] -69.3176 [1.000] -28.7286 [1.000] -[kpt 23 5 1] -14.3379 [1.000] -14.3171 [1.000] -14.3052 [1.000] -14.2979 [1.000] -14.1841 [1.000] -[kpt 23 5 2] 1.5913 [1.000] 1.8032 [1.000] 2.5908 [1.000] 12.8407 [1.000] 16.6411 [1.000] -[kpt 23 5 3] 18.0531 [1.000] 25.3336 [0.000] 26.1227 [0.000] 30.7748 [0.000] 31.9801 [0.000] -[kpt 23 5 4] 36.2621 [0.000] 38.1764 [0.000] 40.4074 [0.000] 43.5074 [0.000] +[kpt 23 5 0] -102.2155 [1.000] -67.2399 [1.000] -67.2375 [1.000] -67.2265 [1.000] -30.9083 [1.000] +[kpt 23 5 1] -12.3315 [1.000] -12.2955 [1.000] -12.2908 [1.000] -12.2819 [1.000] -12.1467 [1.000] +[kpt 23 5 2] -0.1789 [1.000] -0.0147 [1.000] 0.6274 [1.000] 13.2888 [1.000] 16.7900 [1.000] +[kpt 23 5 3] 18.3135 [1.000] 25.2200 [0.000] 26.6590 [0.000] 30.7065 [0.000] 32.0554 [0.000] +[kpt 23 5 4] 36.6491 [0.000] 38.0196 [0.000] 40.8632 [0.000] 43.0607 [0.000] @@ -2707,19 +2707,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 24]: 0.125000 0.500000 0 ------------- SPIN UP --------------- -[kpt 24 5 0] -105.2413 [1.000] -70.2029 [1.000] -70.2027 [1.000] -70.1910 [1.000] -29.6646 [1.000] -[kpt 24 5 1] -15.2423 [1.000] -15.1295 [1.000] -15.1047 [1.000] -15.0936 [1.000] -15.0935 [1.000] -[kpt 24 5 2] 0.8538 [1.000] 0.8538 [1.000] 1.7214 [1.000] 12.8658 [1.000] 16.9598 [1.000] -[kpt 24 5 3] 16.9599 [1.000] 24.1665 [0.000] 26.4028 [0.000] 30.5888 [0.000] 30.6059 [0.000] -[kpt 24 5 4] 37.2245 [0.000] 38.6690 [0.000] 39.0977 [0.000] 42.1236 [0.000] +[kpt 24 5 0] -103.1483 [1.000] -68.1542 [1.000] -68.1539 [1.000] -68.1412 [1.000] -31.9126 [1.000] +[kpt 24 5 1] -13.2602 [1.000] -13.1638 [1.000] -13.1193 [1.000] -13.1193 [1.000] -13.1061 [1.000] +[kpt 24 5 2] -1.0318 [1.000] -1.0318 [1.000] -0.3208 [1.000] 13.3980 [1.000] 17.1066 [1.000] +[kpt 24 5 3] 17.1069 [1.000] 24.0049 [0.000] 27.0814 [0.000] 30.5027 [0.000] 30.5288 [0.000] +[kpt 24 5 4] 37.8387 [0.000] 38.5813 [0.000] 39.2053 [0.000] 41.4388 [0.000] ------------ SPIN DOWN -------------- -[kpt 24 5 0] -104.3491 [1.000] -69.3298 [1.000] -69.3296 [1.000] -69.3175 [1.000] -28.7227 [1.000] -[kpt 24 5 1] -14.3429 [1.000] -14.3099 [1.000] -14.3051 [1.000] -14.3050 [1.000] -14.1643 [1.000] -[kpt 24 5 2] 1.6747 [1.000] 1.6747 [1.000] 2.6054 [1.000] 13.1217 [1.000] 17.2081 [1.000] -[kpt 24 5 3] 17.2081 [1.000] 24.3918 [0.000] 26.6951 [0.000] 30.8033 [0.000] 30.8228 [0.000] -[kpt 24 5 4] 37.4847 [0.000] 38.8510 [0.000] 38.8835 [0.000] 42.5397 [0.000] +[kpt 24 5 0] -102.2153 [1.000] -67.2397 [1.000] -67.2395 [1.000] -67.2263 [1.000] -30.9031 [1.000] +[kpt 24 5 1] -12.3375 [1.000] -12.2905 [1.000] -12.2904 [1.000] -12.2878 [1.000] -12.1248 [1.000] +[kpt 24 5 2] -0.1234 [1.000] -0.1234 [1.000] 0.6380 [1.000] 13.6908 [1.000] 17.3715 [1.000] +[kpt 24 5 3] 17.3718 [1.000] 24.2703 [0.000] 27.3735 [0.000] 30.7432 [0.000] 30.7737 [0.000] +[kpt 24 5 4] 38.1308 [0.000] 38.7957 [0.000] 38.8307 [0.000] 41.9477 [0.000] @@ -2729,19 +2729,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 25]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 25 5 0] -105.2423 [1.000] -70.1967 [1.000] -70.1967 [1.000] -70.1966 [1.000] -29.6906 [1.000] -[kpt 25 5 1] -15.2280 [1.000] -15.2278 [1.000] -15.0925 [1.000] -15.0924 [1.000] -15.0832 [1.000] -[kpt 25 5 2] 0.9927 [1.000] 1.3338 [1.000] 1.3338 [1.000] 10.7675 [1.000] 18.9623 [1.000] -[kpt 25 5 3] 18.9625 [1.000] 21.8251 [1.000] 29.8271 [0.000] 29.9153 [0.000] 32.5087 [0.000] -[kpt 25 5 4] 35.8713 [0.000] 35.9086 [0.000] 41.3310 [0.000] 42.7832 [0.000] +[kpt 25 5 0] -103.1487 [1.000] -68.1474 [1.000] -68.1474 [1.000] -68.1473 [1.000] -31.9358 [1.000] +[kpt 25 5 1] -13.2444 [1.000] -13.2443 [1.000] -13.1193 [1.000] -13.1193 [1.000] -13.1077 [1.000] +[kpt 25 5 2] -0.8631 [1.000] -0.6358 [1.000] -0.6357 [1.000] 10.9607 [1.000] 19.2190 [1.000] +[kpt 25 5 3] 19.2190 [1.000] 22.1712 [1.000] 29.6495 [0.000] 29.7317 [0.000] 32.7585 [0.000] +[kpt 25 5 4] 36.1150 [0.000] 36.1492 [0.000] 40.7619 [0.000] 42.2871 [0.000] ------------ SPIN DOWN -------------- -[kpt 25 5 0] -104.3501 [1.000] -69.3234 [1.000] -69.3233 [1.000] -69.3232 [1.000] -28.7499 [1.000] -[kpt 25 5 1] -14.3052 [1.000] -14.3052 [1.000] -14.2940 [1.000] -14.2934 [1.000] -14.2933 [1.000] -[kpt 25 5 2] 1.7973 [1.000] 2.1907 [1.000] 2.1907 [1.000] 11.0797 [1.000] 19.1816 [1.000] -[kpt 25 5 3] 19.1818 [1.000] 22.0957 [1.000] 30.0558 [0.000] 30.1334 [0.000] 32.7651 [0.000] -[kpt 25 5 4] 36.0817 [0.000] 36.1191 [0.000] 41.7156 [0.000] 43.1669 [0.000] +[kpt 25 5 0] -102.2157 [1.000] -67.2327 [1.000] -67.2326 [1.000] -67.2326 [1.000] -30.9273 [1.000] +[kpt 25 5 1] -12.2918 [1.000] -12.2918 [1.000] -12.2782 [1.000] -12.2692 [1.000] -12.2691 [1.000] +[kpt 25 5 2] 0.0412 [1.000] 0.3015 [1.000] 0.3015 [1.000] 11.2784 [1.000] 19.4656 [1.000] +[kpt 25 5 3] 19.4656 [1.000] 22.4837 [1.000] 29.9208 [0.000] 29.9932 [0.000] 33.0631 [0.000] +[kpt 25 5 4] 36.3690 [0.000] 36.4054 [0.000] 41.2252 [0.000] 42.7569 [0.000] @@ -2751,19 +2751,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 26]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 26 5 0] -105.2418 [1.000] -70.2013 [1.000] -70.1964 [1.000] -70.1961 [1.000] -29.6758 [1.000] -[kpt 26 5 1] -15.2259 [1.000] -15.1715 [1.000] -15.1126 [1.000] -15.1009 [1.000] -15.0885 [1.000] -[kpt 26 5 2] 0.8575 [1.000] 1.2630 [1.000] 1.4226 [1.000] 11.8149 [1.000] 17.0331 [1.000] -[kpt 26 5 3] 19.0387 [1.000] 22.5452 [0.799] 28.4996 [0.000] 28.7953 [0.000] 31.4697 [0.000] -[kpt 26 5 4] 36.8487 [0.000] 39.1309 [0.000] 41.7339 [0.000] 41.8872 [0.000] +[kpt 26 5 0] -103.1484 [1.000] -68.1524 [1.000] -68.1470 [1.000] -68.1468 [1.000] -31.9228 [1.000] +[kpt 26 5 1] -13.2418 [1.000] -13.1817 [1.000] -13.1438 [1.000] -13.1287 [1.000] -13.1140 [1.000] +[kpt 26 5 2] -0.9993 [1.000] -0.6882 [1.000] -0.5640 [1.000] 12.0733 [1.000] 17.2432 [1.000] +[kpt 26 5 3] 19.3701 [1.000] 22.9111 [1.001] 28.2739 [0.000] 28.7586 [0.000] 31.5647 [0.000] +[kpt 26 5 4] 37.1327 [0.000] 39.1390 [0.000] 41.2996 [0.000] 41.5727 [0.000] ------------ SPIN DOWN -------------- -[kpt 26 5 0] -104.3495 [1.000] -69.3281 [1.000] -69.3230 [1.000] -69.3227 [1.000] -28.7344 [1.000] -[kpt 26 5 1] -14.3251 [1.000] -14.3129 [1.000] -14.2999 [1.000] -14.2921 [1.000] -14.2347 [1.000] -[kpt 26 5 2] 1.6663 [1.000] 2.1099 [1.000] 2.2882 [1.000] 12.1201 [1.000] 17.2612 [1.000] -[kpt 26 5 3] 19.2384 [1.000] 22.8254 [0.000] 28.7342 [0.000] 29.0322 [0.000] 31.7123 [0.000] -[kpt 26 5 4] 37.0500 [0.000] 39.3949 [0.000] 42.0739 [0.000] 42.1731 [0.000] +[kpt 26 5 0] -102.2154 [1.000] -67.2378 [1.000] -67.2323 [1.000] -67.2321 [1.000] -30.9136 [1.000] +[kpt 26 5 1] -12.3167 [1.000] -12.3006 [1.000] -12.2852 [1.000] -12.2673 [1.000] -12.2037 [1.000] +[kpt 26 5 2] -0.0957 [1.000] 0.2419 [1.000] 0.3800 [1.000] 12.3904 [1.000] 17.4962 [1.000] +[kpt 26 5 3] 19.6019 [1.000] 23.2293 [0.000] 28.5450 [0.000] 29.0239 [0.000] 31.8501 [0.000] +[kpt 26 5 4] 37.3707 [0.000] 39.4691 [0.000] 41.7002 [0.000] 41.9328 [0.000] @@ -2773,19 +2773,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 27]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 27 5 0] -105.2414 [1.000] -70.2031 [1.000] -70.1962 [1.000] -70.1960 [1.000] -29.6697 [1.000] -[kpt 27 5 1] -15.2250 [1.000] -15.1479 [1.000] -15.1207 [1.000] -15.1056 [1.000] -15.0891 [1.000] -[kpt 27 5 2] 0.7588 [1.000] 1.2831 [1.000] 1.4597 [1.000] 12.5320 [1.000] 15.8858 [1.000] -[kpt 27 5 3] 19.0701 [1.000] 23.3613 [0.000] 27.6476 [0.000] 28.0450 [0.000] 31.5443 [0.000] -[kpt 27 5 4] 37.5681 [0.000] 40.7803 [0.000] 41.0327 [0.000] 41.9315 [0.000] +[kpt 27 5 0] -103.1485 [1.000] -68.1544 [1.000] -68.1468 [1.000] -68.1466 [1.000] -31.9174 [1.000] +[kpt 27 5 1] -13.2406 [1.000] -13.1556 [1.000] -13.1542 [1.000] -13.1342 [1.000] -13.1147 [1.000] +[kpt 27 5 2] -1.0882 [1.000] -0.6731 [1.000] -0.5340 [1.000] 12.8614 [1.000] 16.0347 [1.000] +[kpt 27 5 3] 19.4364 [1.000] 23.7750 [0.000] 27.6046 [0.000] 27.7961 [0.000] 31.5876 [0.000] +[kpt 27 5 4] 37.9239 [0.000] 40.4767 [0.000] 40.5126 [0.000] 42.1053 [0.000] ------------ SPIN DOWN -------------- -[kpt 27 5 0] -104.3492 [1.000] -69.3299 [1.000] -69.3228 [1.000] -69.3226 [1.000] -28.7280 [1.000] -[kpt 27 5 1] -14.3339 [1.000] -14.3176 [1.000] -14.3006 [1.000] -14.2914 [1.000] -14.2099 [1.000] -[kpt 27 5 2] 1.5657 [1.000] 2.1306 [1.000] 2.3291 [1.000] 12.8364 [1.000] 16.1133 [1.000] -[kpt 27 5 3] 19.2605 [1.000] 23.6522 [0.000] 27.8598 [0.000] 28.2834 [0.000] 31.7761 [0.000] -[kpt 27 5 4] 37.7222 [0.000] 41.0668 [0.000] 41.3466 [0.000] 42.2297 [0.000] +[kpt 27 5 0] -102.2155 [1.000] -67.2399 [1.000] -67.2321 [1.000] -67.2319 [1.000] -30.9080 [1.000] +[kpt 27 5 1] -12.3274 [1.000] -12.3061 [1.000] -12.2862 [1.000] -12.2664 [1.000] -12.1761 [1.000] +[kpt 27 5 2] -0.1879 [1.000] 0.2577 [1.000] 0.4128 [1.000] 13.1833 [1.000] 16.2837 [1.000] +[kpt 27 5 3] 19.6612 [1.000] 24.1043 [0.000] 27.8599 [0.000] 28.0693 [0.000] 31.8636 [0.000] +[kpt 27 5 4] 38.1244 [0.000] 40.8549 [0.000] 40.9126 [0.000] 42.4604 [0.000] @@ -2795,19 +2795,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 28]: 0.250000 0.375000 0 ------------- SPIN UP --------------- -[kpt 28 5 0] -105.2412 [1.000] -70.2009 [1.000] -70.2008 [1.000] -70.1960 [1.000] -29.6613 [1.000] -[kpt 28 5 1] -15.1972 [1.000] -15.1411 [1.000] -15.1254 [1.000] -15.1093 [1.000] -15.1044 [1.000] -[kpt 28 5 2] 0.9614 [1.000] 1.0848 [1.000] 1.4343 [1.000] 12.6608 [1.000] 17.3509 [1.000] -[kpt 28 5 3] 17.5924 [1.000] 22.5526 [0.532] 26.8898 [0.000] 29.1969 [0.000] 29.5784 [0.000] -[kpt 28 5 4] 38.9062 [0.000] 41.1548 [0.000] 42.4557 [0.000] 44.1911 [0.000] +[kpt 28 5 0] -103.1482 [1.000] -68.1520 [1.000] -68.1519 [1.000] -68.1466 [1.000] -31.9100 [1.000] +[kpt 28 5 1] -13.2099 [1.000] -13.1595 [1.000] -13.1485 [1.000] -13.1384 [1.000] -13.1330 [1.000] +[kpt 28 5 2] -0.9273 [1.000] -0.8427 [1.000] -0.5554 [1.000] 13.0046 [1.000] 17.5881 [1.000] +[kpt 28 5 3] 17.9016 [1.000] 22.9895 [0.004] 26.7544 [0.000] 29.0280 [0.000] 29.5731 [0.000] +[kpt 28 5 4] 38.9628 [0.000] 40.8628 [0.000] 42.4499 [0.000] 43.8441 [0.000] ------------ SPIN DOWN -------------- -[kpt 28 5 0] -104.3490 [1.000] -69.3277 [1.000] -69.3276 [1.000] -69.3226 [1.000] -28.7193 [1.000] -[kpt 28 5 1] -14.3389 [1.000] -14.3220 [1.000] -14.3165 [1.000] -14.2623 [1.000] -14.2030 [1.000] -[kpt 28 5 2] 1.7837 [1.000] 1.9256 [1.000] 2.3005 [1.000] 12.9463 [1.000] 17.5714 [1.000] -[kpt 28 5 3] 17.7978 [1.000] 22.8352 [0.000] 27.1250 [0.000] 29.4228 [0.000] 29.8113 [0.000] -[kpt 28 5 4] 39.1311 [0.000] 41.4525 [0.000] 42.6870 [0.000] 44.5260 [0.000] +[kpt 28 5 0] -102.2152 [1.000] -67.2374 [1.000] -67.2373 [1.000] -67.2319 [1.000] -30.9004 [1.000] +[kpt 28 5 1] -12.3332 [1.000] -12.3123 [1.000] -12.3050 [1.000] -12.2337 [1.000] -12.1675 [1.000] +[kpt 28 5 2] -0.0151 [1.000] 0.0815 [1.000] 0.3891 [1.000] 13.3102 [1.000] 17.8329 [1.000] +[kpt 28 5 3] 18.1382 [1.000] 23.3111 [0.000] 27.0284 [0.000] 29.2885 [0.000] 29.8483 [0.000] +[kpt 28 5 4] 39.2775 [0.000] 41.2027 [0.000] 42.8451 [0.000] 44.1659 [0.000] @@ -2817,19 +2817,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 29]: 0.250000 0.375000 0 ------------- SPIN UP --------------- -[kpt 29 5 0] -105.2408 [1.000] -70.2027 [1.000] -70.2006 [1.000] -70.1958 [1.000] -29.6553 [1.000] -[kpt 29 5 1] -15.1926 [1.000] -15.1320 [1.000] -15.1214 [1.000] -15.1138 [1.000] -15.1083 [1.000] -[kpt 29 5 2] 0.9153 [1.000] 1.0831 [1.000] 1.4621 [1.000] 13.2304 [1.000] 16.5196 [1.000] -[kpt 29 5 3] 17.6388 [1.000] 22.9890 [0.000] 26.0516 [0.000] 28.6380 [0.000] 29.6694 [0.000] -[kpt 29 5 4] 40.2821 [0.000] 40.4588 [0.000] 42.9833 [0.000] 45.1257 [0.000] +[kpt 29 5 0] -103.1479 [1.000] -68.1539 [1.000] -68.1517 [1.000] -68.1464 [1.000] -31.9048 [1.000] +[kpt 29 5 1] -13.2042 [1.000] -13.1677 [1.000] -13.1446 [1.000] -13.1391 [1.000] -13.1246 [1.000] +[kpt 29 5 2] -0.9757 [1.000] -0.8429 [1.000] -0.5337 [1.000] 13.6569 [1.000] 16.7164 [1.000] +[kpt 29 5 3] 17.9508 [1.000] 23.5193 [0.000] 25.8824 [0.000] 28.4701 [0.000] 29.5896 [0.000] +[kpt 29 5 4] 39.8718 [0.000] 40.7342 [0.000] 42.7051 [0.000] 44.9755 [0.000] ------------ SPIN DOWN -------------- -[kpt 29 5 0] -104.3485 [1.000] -69.3296 [1.000] -69.3274 [1.000] -69.3224 [1.000] -28.7130 [1.000] -[kpt 29 5 1] -14.3457 [1.000] -14.3265 [1.000] -14.3211 [1.000] -14.2572 [1.000] -14.1821 [1.000] -[kpt 29 5 2] 1.7411 [1.000] 1.9222 [1.000] 2.3310 [1.000] 13.5036 [1.000] 16.7439 [1.000] -[kpt 29 5 3] 17.8424 [1.000] 23.2784 [0.000] 26.2779 [0.000] 28.8658 [0.000] 29.8954 [0.000] -[kpt 29 5 4] 40.4965 [0.000] 40.7328 [0.000] 43.2082 [0.000] 45.3556 [0.000] +[kpt 29 5 0] -102.2149 [1.000] -67.2395 [1.000] -67.2371 [1.000] -67.2317 [1.000] -30.8948 [1.000] +[kpt 29 5 1] -12.3417 [1.000] -12.3172 [1.000] -12.3110 [1.000] -12.2284 [1.000] -12.1442 [1.000] +[kpt 29 5 2] -0.0625 [1.000] 0.0803 [1.000] 0.4128 [1.000] 13.9572 [1.000] 16.9632 [1.000] +[kpt 29 5 3] 18.1839 [1.000] 23.8494 [0.000] 26.1482 [0.000] 28.7328 [0.000] 29.8511 [0.000] +[kpt 29 5 4] 40.2928 [0.000] 40.9623 [0.000] 43.0455 [0.000] 45.4381 [0.000] @@ -2839,19 +2839,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 30]: 0.250000 0.500000 0 ------------- SPIN UP --------------- -[kpt 30 5 0] -105.2408 [1.000] -70.2026 [1.000] -70.2025 [1.000] -70.1957 [1.000] -29.6494 [1.000] -[kpt 30 5 1] -15.1848 [1.000] -15.1369 [1.000] -15.1166 [1.000] -15.1163 [1.000] -15.1042 [1.000] -[kpt 30 5 2] 0.9819 [1.000] 0.9820 [1.000] 1.4856 [1.000] 13.7023 [1.000] 16.8065 [1.000] -[kpt 30 5 3] 16.8067 [1.000] 23.0215 [0.000] 25.3995 [0.000] 28.9441 [0.000] 28.9975 [0.000] -[kpt 30 5 4] 40.3402 [0.000] 41.9084 [0.000] 42.5608 [0.000] 45.8577 [0.000] +[kpt 30 5 0] -103.1477 [1.000] -68.1538 [1.000] -68.1537 [1.000] -68.1463 [1.000] -31.8995 [1.000] +[kpt 30 5 1] -13.1960 [1.000] -13.1735 [1.000] -13.1482 [1.000] -13.1480 [1.000] -13.1055 [1.000] +[kpt 30 5 2] -0.9284 [1.000] -0.9283 [1.000] -0.5156 [1.000] 14.2250 [1.000] 17.0348 [1.000] +[kpt 30 5 3] 17.0350 [1.000] 23.6348 [0.000] 25.1988 [0.000] 28.7872 [0.000] 28.8317 [0.000] +[kpt 30 5 4] 39.8272 [0.000] 42.3015 [0.000] 42.5905 [0.000] 45.4422 [0.000] ------------ SPIN DOWN -------------- -[kpt 30 5 0] -104.3485 [1.000] -69.3294 [1.000] -69.3293 [1.000] -69.3222 [1.000] -28.7068 [1.000] -[kpt 30 5 1] -14.3509 [1.000] -14.3294 [1.000] -14.3292 [1.000] -14.2494 [1.000] -14.1640 [1.000] -[kpt 30 5 2] 1.8160 [1.000] 1.8161 [1.000] 2.3565 [1.000] 13.9537 [1.000] 17.0276 [1.000] -[kpt 30 5 3] 17.0278 [1.000] 23.3049 [0.000] 25.6308 [0.000] 29.1668 [0.000] 29.2135 [0.000] -[kpt 30 5 4] 40.6590 [0.000] 42.1662 [0.000] 42.7577 [0.000] 43.1646 [0.000] +[kpt 30 5 0] -102.2147 [1.000] -67.2393 [1.000] -67.2392 [1.000] -67.2315 [1.000] -30.8894 [1.000] +[kpt 30 5 1] -12.3478 [1.000] -12.3211 [1.000] -12.3208 [1.000] -12.2193 [1.000] -12.1237 [1.000] +[kpt 30 5 2] -0.0096 [1.000] -0.0095 [1.000] 0.4324 [1.000] 14.5117 [1.000] 17.2789 [1.000] +[kpt 30 5 3] 17.2790 [1.000] 23.9661 [0.000] 25.4667 [0.000] 29.0443 [0.000] 29.0877 [0.000] +[kpt 30 5 4] 40.2149 [0.000] 42.5836 [0.000] 42.8843 [0.000] 46.0435 [0.000] @@ -2861,19 +2861,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 31]: 0.375000 0.375000 0 ------------- SPIN UP --------------- -[kpt 31 5 0] -105.2406 [1.000] -70.2006 [1.000] -70.2006 [1.000] -70.2005 [1.000] -29.6465 [1.000] -[kpt 31 5 1] -15.1400 [1.000] -15.1399 [1.000] -15.1313 [1.000] -15.1312 [1.000] -15.1222 [1.000] -[kpt 31 5 2] 1.0675 [1.000] 1.2028 [1.000] 1.2029 [1.000] 13.5909 [1.000] 17.2465 [1.000] -[kpt 31 5 3] 17.2470 [1.000] 21.0200 [1.000] 27.5161 [0.000] 28.0017 [0.000] 28.0819 [0.000] -[kpt 31 5 4] 39.5651 [0.000] 43.5239 [0.000] 43.6298 [0.000] 45.9857 [0.000] +[kpt 31 5 0] -103.1476 [1.000] -68.1517 [1.000] -68.1516 [1.000] -68.1515 [1.000] -31.8971 [1.000] +[kpt 31 5 1] -13.1674 [1.000] -13.1674 [1.000] -13.1550 [1.000] -13.1452 [1.000] -13.1450 [1.000] +[kpt 31 5 2] -0.8507 [1.000] -0.7483 [1.000] -0.7482 [1.000] 13.9798 [1.000] 17.5667 [1.000] +[kpt 31 5 3] 17.5670 [1.000] 21.5417 [1.000] 27.4524 [0.000] 27.7947 [0.000] 27.8579 [0.000] +[kpt 31 5 4] 39.0983 [0.000] 43.4616 [0.000] 43.6411 [0.000] 45.1560 [0.000] ------------ SPIN DOWN -------------- -[kpt 31 5 0] -104.3484 [1.000] -69.3274 [1.000] -69.3273 [1.000] -69.3273 [1.000] -28.7038 [1.000] -[kpt 31 5 1] -14.3453 [1.000] -14.3451 [1.000] -14.3353 [1.000] -14.2015 [1.000] -14.2012 [1.000] -[kpt 31 5 2] 1.9032 [1.000] 2.0560 [1.000] 2.0560 [1.000] 13.8587 [1.000] 17.4406 [1.000] -[kpt 31 5 3] 17.4409 [1.000] 21.3231 [1.000] 27.7412 [0.000] 28.2373 [0.000] 28.3155 [0.000] -[kpt 31 5 4] 39.8727 [0.000] 43.7780 [0.000] 43.9199 [0.000] 46.5212 [0.000] +[kpt 31 5 0] -102.2146 [1.000] -67.2371 [1.000] -67.2370 [1.000] -67.2370 [1.000] -30.8868 [1.000] +[kpt 31 5 1] -12.3412 [1.000] -12.3411 [1.000] -12.3282 [1.000] -12.1659 [1.000] -12.1657 [1.000] +[kpt 31 5 2] 0.0708 [1.000] 0.1854 [1.000] 0.1855 [1.000] 14.2715 [1.000] 17.7910 [1.000] +[kpt 31 5 3] 17.7913 [1.000] 21.8872 [1.000] 27.7191 [0.000] 28.0595 [0.000] 28.1214 [0.000] +[kpt 31 5 4] 39.4727 [0.000] 43.8351 [0.000] 44.0359 [0.000] 45.7538 [0.000] @@ -2883,19 +2883,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 32]: 0.375000 0.375000 0 ------------- SPIN UP --------------- -[kpt 32 5 0] -105.2405 [1.000] -70.2024 [1.000] -70.2005 [1.000] -70.2003 [1.000] -29.6403 [1.000] -[kpt 32 5 1] -15.1405 [1.000] -15.1392 [1.000] -15.1328 [1.000] -15.1305 [1.000] -15.1156 [1.000] -[kpt 32 5 2] 1.0544 [1.000] 1.1682 [1.000] 1.2525 [1.000] 14.2697 [1.000] 16.6084 [1.000] -[kpt 32 5 3] 17.1987 [1.000] 20.7289 [1.000] 26.9477 [0.000] 27.6247 [0.000] 28.3461 [0.000] -[kpt 32 5 4] 39.0095 [0.000] 44.6261 [0.000] 45.8864 [0.000] 46.8611 [0.000] +[kpt 32 5 0] -103.1474 [1.000] -68.1535 [1.000] -68.1515 [1.000] -68.1513 [1.000] -31.8917 [1.000] +[kpt 32 5 1] -13.1783 [1.000] -13.1682 [1.000] -13.1657 [1.000] -13.1445 [1.000] -13.1184 [1.000] +[kpt 32 5 2] -0.8685 [1.000] -0.7759 [1.000] -0.7088 [1.000] 14.7148 [1.000] 16.8855 [1.000] +[kpt 32 5 3] 17.5556 [1.000] 21.3199 [1.000] 26.7750 [0.000] 27.3961 [0.000] 28.1822 [0.000] +[kpt 32 5 4] 38.5470 [0.000] 44.7627 [0.000] 45.5509 [0.000] 46.3628 [0.000] ------------ SPIN DOWN -------------- -[kpt 32 5 0] -104.3482 [1.000] -69.3292 [1.000] -69.3272 [1.000] -69.3271 [1.000] -28.6973 [1.000] -[kpt 32 5 1] -14.3549 [1.000] -14.3465 [1.000] -14.3440 [1.000] -14.2007 [1.000] -14.1759 [1.000] -[kpt 32 5 2] 1.8958 [1.000] 2.0166 [1.000] 2.1110 [1.000] 14.5259 [1.000] 16.8108 [1.000] -[kpt 32 5 3] 17.3812 [1.000] 21.0288 [1.000] 27.1742 [0.000] 27.8665 [0.000] 28.5770 [0.000] -[kpt 32 5 4] 39.3155 [0.000] 44.8956 [0.000] 46.4199 [0.000] 47.3769 [0.000] +[kpt 32 5 0] -102.2144 [1.000] -67.2390 [1.000] -67.2369 [1.000] -67.2367 [1.000] -30.8812 [1.000] +[kpt 32 5 1] -12.3528 [1.000] -12.3422 [1.000] -12.3396 [1.000] -12.1648 [1.000] -12.1374 [1.000] +[kpt 32 5 2] 0.0562 [1.000] 0.1543 [1.000] 0.2289 [1.000] 14.9990 [1.000] 17.1153 [1.000] +[kpt 32 5 3] 17.7709 [1.000] 21.6656 [1.000] 27.0357 [0.000] 27.6635 [0.000] 28.4432 [0.000] +[kpt 32 5 4] 38.9176 [0.000] 45.3242 [0.000] 46.3803 [0.000] 46.6855 [0.000] @@ -2905,19 +2905,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 33]: 0.375000 0.500000 0 ------------- SPIN UP --------------- -[kpt 33 5 0] -105.2403 [1.000] -70.2022 [1.000] -70.2021 [1.000] -70.2003 [1.000] -29.6339 [1.000] -[kpt 33 5 1] -15.1450 [1.000] -15.1394 [1.000] -15.1394 [1.000] -15.1271 [1.000] -15.1032 [1.000] -[kpt 33 5 2] 1.1132 [1.000] 1.1133 [1.000] 1.2596 [1.000] 15.0921 [1.000] 16.6363 [1.000] -[kpt 33 5 3] 16.6365 [1.000] 19.8991 [1.000] 26.8347 [0.000] 27.8725 [0.000] 27.9529 [0.000] -[kpt 33 5 4] 38.2937 [0.000] 46.3696 [0.000] 47.2911 [0.000] 47.3572 [0.000] +[kpt 33 5 0] -103.1472 [1.000] -68.1534 [1.000] -68.1533 [1.000] -68.1513 [1.000] -31.8863 [1.000] +[kpt 33 5 1] -13.1840 [1.000] -13.1770 [1.000] -13.1767 [1.000] -13.1311 [1.000] -13.1044 [1.000] +[kpt 33 5 2] -0.8235 [1.000] -0.8234 [1.000] -0.7036 [1.000] 15.5849 [1.000] 16.9508 [1.000] +[kpt 33 5 3] 16.9510 [1.000] 20.5341 [1.000] 26.6059 [0.000] 27.6676 [0.000] 27.7371 [0.000] +[kpt 33 5 4] 37.8219 [0.000] 45.6217 [0.000] 45.7952 [0.000] 45.9529 [0.000] ------------ SPIN DOWN -------------- -[kpt 33 5 0] -104.3480 [1.000] -69.3291 [1.000] -69.3290 [1.000] -69.3271 [1.000] -28.6906 [1.000] -[kpt 33 5 1] -14.3594 [1.000] -14.3536 [1.000] -14.3536 [1.000] -14.1879 [1.000] -14.1629 [1.000] -[kpt 33 5 2] 1.9614 [1.000] 1.9614 [1.000] 2.1185 [1.000] 15.3316 [1.000] 16.8282 [1.000] -[kpt 33 5 3] 16.8284 [1.000] 20.1920 [1.000] 27.0744 [0.000] 28.1084 [0.000] 28.1839 [0.000] -[kpt 33 5 4] 38.5984 [0.000] 46.7110 [0.000] 47.4788 [0.000] 48.0102 [0.000] +[kpt 33 5 0] -102.2142 [1.000] -67.2389 [1.000] -67.2388 [1.000] -67.2367 [1.000] -30.8755 [1.000] +[kpt 33 5 1] -12.3590 [1.000] -12.3515 [1.000] -12.3512 [1.000] -12.1507 [1.000] -12.1224 [1.000] +[kpt 33 5 2] 0.1061 [1.000] 0.1062 [1.000] 0.2345 [1.000] 15.8554 [1.000] 17.1724 [1.000] +[kpt 33 5 3] 17.1725 [1.000] 20.8767 [1.000] 26.8735 [0.000] 27.9304 [0.000] 27.9948 [0.000] +[kpt 33 5 4] 38.1893 [0.000] 46.1154 [0.000] 46.6170 [0.000] 46.8253 [0.000] @@ -2927,27 +2927,27 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 34]: 0.500000 0.500000 0 ------------- SPIN UP --------------- -[kpt 34 5 0] -105.2401 [1.000] -70.2021 [1.000] -70.2020 [1.000] -70.2019 [1.000] -29.6275 [1.000] -[kpt 34 5 1] -15.1485 [1.000] -15.1485 [1.000] -15.1480 [1.000] -15.1027 [1.000] -15.1027 [1.000] -[kpt 34 5 2] 1.1686 [1.000] 1.1687 [1.000] 1.1687 [1.000] 16.5608 [1.000] 16.5609 [1.000] -[kpt 34 5 3] 16.5611 [1.000] 17.8494 [1.000] 27.5123 [0.000] 27.5147 [0.000] 27.5182 [0.000] -[kpt 34 5 4] 37.3400 [0.000] 47.5535 [0.000] 47.6529 [0.000] 47.7172 [0.000] +[kpt 34 5 0] -103.1471 [1.000] -68.1533 [1.000] -68.1532 [1.000] -68.1531 [1.000] -31.8807 [1.000] +[kpt 34 5 1] -13.1885 [1.000] -13.1884 [1.000] -13.1882 [1.000] -13.1042 [1.000] -13.1042 [1.000] +[kpt 34 5 2] -0.7795 [1.000] -0.7795 [1.000] -0.7795 [1.000] 16.9123 [1.000] 16.9124 [1.000] +[kpt 34 5 3] 16.9126 [1.000] 18.6210 [1.000] 27.2872 [0.000] 27.3390 [0.000] 27.3656 [0.000] +[kpt 34 5 4] 36.8898 [0.000] 46.1507 [0.000] 46.1751 [0.000] 46.7384 [0.000] ------------ SPIN DOWN -------------- -[kpt 34 5 0] -104.3478 [1.000] -69.3289 [1.000] -69.3288 [1.000] -69.3288 [1.000] -28.6840 [1.000] -[kpt 34 5 1] -14.3633 [1.000] -14.3631 [1.000] -14.3627 [1.000] -14.1624 [1.000] -14.1623 [1.000] -[kpt 34 5 2] 2.0229 [1.000] 2.0229 [1.000] 2.0229 [1.000] 16.7401 [1.000] 16.7401 [1.000] -[kpt 34 5 3] 16.7405 [1.000] 18.2003 [1.000] 27.7539 [0.000] 27.7565 [0.000] 27.7592 [0.000] -[kpt 34 5 4] 37.6426 [0.000] 48.0670 [0.000] 48.4279 [0.000] 48.4706 [0.000] +[kpt 34 5 0] -102.2140 [1.000] -67.2387 [1.000] -67.2387 [1.000] -67.2386 [1.000] -30.8697 [1.000] +[kpt 34 5 1] -12.3637 [1.000] -12.3637 [1.000] -12.3633 [1.000] -12.1222 [1.000] -12.1222 [1.000] +[kpt 34 5 2] 0.1546 [1.000] 0.1546 [1.000] 0.1547 [1.000] 17.1241 [1.000] 17.1241 [1.000] +[kpt 34 5 3] 17.1244 [1.000] 19.0200 [1.000] 27.5533 [0.000] 27.6017 [0.000] 27.6241 [0.000] +[kpt 34 5 4] 37.2577 [0.000] 47.0343 [0.000] 47.0962 [0.000] 47.3457 [0.000] Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 5/200 step time: 1.64 scf time: 6.80 secs RMS[dV]: 9.70e-01 ] + quench: [md: 0/100 scf: 5/200 step time: 2.71 scf time: 10.87 secs RMS[dV]: 9.78e-01 ] -average potential = 8.18e-16 +average potential = 8.50e-16 Davidson converged in 4 steps Davidson converged in 5 steps Davidson converged in 5 steps @@ -2956,7 +2956,7 @@ Davidson converged in 5 steps Davidson converged in 5 steps Davidson converged in 5 steps Davidson converged in 5 steps -Davidson converged in 6 steps +Davidson converged in 5 steps Davidson converged in 5 steps Davidson converged in 6 steps Davidson converged in 6 steps @@ -2967,55 +2967,55 @@ Davidson converged in 5 steps Davidson converged in 5 steps Davidson converged in 5 steps -FERMI ENERGY = 20.70092756 eV -@@ EIGENVALUE SUM = -13.804773 Ha +FERMI ENERGY = 20.55026988 eV +@@ EIGENVALUE SUM = -13.895490 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -68.854867 Ha -@@ VXC = -35.510384 Ha -@@ EXC = -29.522333 Ha -@@ TOTAL ENERGY = -250.662380 Ha -@@ estimated error = 4.73e+01 Ha -@@ TOTAL MAGNETIZATION = 1.27473013 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 1.27500004 Bohr mag/cell +@@ ELECTROSTATIC = -68.736294 Ha +@@ VXC = -35.493403 Ha +@@ EXC = -29.507892 Ha +@@ TOTAL ENERGY = -250.637065 Ha +@@ estimated error = 4.48e+01 Ha +@@ TOTAL MAGNETIZATION = 1.39975187 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 1.39975946 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 6/200 step time: 1.55 scf time: 8.34 secs RMS[dV]: 1.61e+00 ] + quench: [md: 0/100 scf: 6/200 step time: 2.44 scf time: 13.31 secs RMS[dV]: 1.58e+00 ] -average potential = 3.95e-16 -Davidson converged in 1 steps -Davidson converged in 1 steps +average potential = -1.24e-17 Davidson converged in 2 steps -Davidson converged in 3 steps -Davidson converged in 4 steps Davidson converged in 1 steps Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 3 steps +Davidson converged in 1 steps +Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 2 steps Davidson converged in 3 steps -Davidson converged in 3 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 3 steps Davidson converged in 2 steps -FERMI ENERGY = 20.35714039 eV -@@ EIGENVALUE SUM = -13.943092 Ha +FERMI ENERGY = 20.21111093 eV +@@ EIGENVALUE SUM = -14.051035 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -68.608656 Ha -@@ VXC = -35.466043 Ha -@@ EXC = -29.486524 Ha -@@ TOTAL ENERGY = -250.563021 Ha -@@ estimated error = 4.47e+00 Ha -@@ TOTAL MAGNETIZATION = 1.27869876 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 1.27903630 Bohr mag/cell +@@ ELECTROSTATIC = -68.467170 Ha +@@ VXC = -35.444703 Ha +@@ EXC = -29.468540 Ha +@@ TOTAL ENERGY = -250.532834 Ha +@@ estimated error = 4.27e+00 Ha +@@ TOTAL MAGNETIZATION = 1.40266836 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 1.40269150 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 7/200 step time: 0.63 scf time: 8.97 secs RMS[dV]: 6.43e-01 ] + quench: [md: 0/100 scf: 7/200 step time: 0.96 scf time: 14.27 secs RMS[dV]: 6.27e-01 ] -average potential = -4.52e-16 +average potential = -2.50e-16 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -3035,23 +3035,23 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 20.34221204 eV -@@ EIGENVALUE SUM = -14.707010 Ha +FERMI ENERGY = 20.26132657 eV +@@ EIGENVALUE SUM = -14.674150 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -67.971854 Ha -@@ VXC = -35.348942 Ha -@@ EXC = -29.390378 Ha -@@ TOTAL ENERGY = -250.711092 Ha -@@ estimated error = 3.32e+00 Ha -@@ TOTAL MAGNETIZATION = 1.49907538 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 1.49989012 Bohr mag/cell +@@ ELECTROSTATIC = -67.983471 Ha +@@ VXC = -35.357460 Ha +@@ EXC = -29.396659 Ha +@@ TOTAL ENERGY = -250.687612 Ha +@@ estimated error = 2.87e+00 Ha +@@ TOTAL MAGNETIZATION = 1.68029080 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 1.68039124 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 8/200 step time: 0.71 scf time: 9.68 secs RMS[dV]: 5.70e-01 ] + quench: [md: 0/100 scf: 8/200 step time: 1.02 scf time: 15.29 secs RMS[dV]: 5.30e-01 ] -average potential = 7.32e-16 +average potential = 2.71e-17 +Davidson converged in 2 steps Davidson converged in 2 steps -Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps @@ -3069,55 +3069,55 @@ Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 19.07388288 eV -@@ EIGENVALUE SUM = -15.200522 Ha +FERMI ENERGY = 19.00020056 eV +@@ EIGENVALUE SUM = -15.176917 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -67.089276 Ha -@@ VXC = -35.189303 Ha -@@ EXC = -29.256269 Ha -@@ TOTAL ENERGY = -250.347557 Ha -@@ estimated error = 5.48e+00 Ha -@@ TOTAL MAGNETIZATION = 1.80179099 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 1.80405565 Bohr mag/cell +@@ ELECTROSTATIC = -67.117539 Ha +@@ VXC = -35.204685 Ha +@@ EXC = -29.267577 Ha +@@ TOTAL ENERGY = -250.348140 Ha +@@ estimated error = 5.26e+00 Ha +@@ TOTAL MAGNETIZATION = 2.15179457 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 2.15287568 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 9/200 step time: 0.86 scf time: 10.54 secs RMS[dV]: 6.87e-01 ] + quench: [md: 0/100 scf: 9/200 step time: 1.39 scf time: 16.68 secs RMS[dV]: 6.75e-01 ] -average potential = -9.70e-16 -Davidson converged in 2 steps +average potential = -1.05e-17 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 3 steps +Davidson converged in 3 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 3 steps -Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps -Davidson converged in 2 steps -Davidson converged in 2 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 2 steps -FERMI ENERGY = 18.55832909 eV -@@ EIGENVALUE SUM = -16.061302 Ha +FERMI ENERGY = 18.69241051 eV +@@ EIGENVALUE SUM = -16.039758 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.242022 Ha -@@ VXC = -35.046585 Ha -@@ EXC = -29.133164 Ha -@@ TOTAL ENERGY = -250.380694 Ha -@@ estimated error = 1.96e-01 Ha -@@ TOTAL MAGNETIZATION = 2.40651044 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 2.41376176 Bohr mag/cell +@@ ELECTROSTATIC = -66.297648 Ha +@@ VXC = -35.078180 Ha +@@ EXC = -29.156434 Ha +@@ TOTAL ENERGY = -250.406452 Ha +@@ estimated error = 9.47e-02 Ha +@@ TOTAL MAGNETIZATION = 2.94612437 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 2.95832033 Bohr mag/cell Charge density mixing: Broyden WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 6 files = 5.6 Mb -WriteData: writing took 0.1 seconds, writing speed 92.144 Mbps -WriteRestart: writing took 0.1 seconds +WriteData: total size of each of the 4 files = 8.4 Mb +WriteData: writing took 0.1 seconds, writing speed 72.264 Mbps +WriteRestart: writing took 0.2 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 @@ -3125,19 +3125,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 0 10 0] -70.2535 [1.000] -68.4558 [1.000] -36.2634 [1.000] -36.2634 [1.000] -36.2634 [1.000] -[kpt 0 10 1] -34.5003 [1.000] -34.5003 [1.000] -34.5003 [1.000] 9.5981 [1.000] 13.4941 [1.000] -[kpt 0 10 2] 13.4941 [1.000] 16.0388 [1.000] 16.0388 [1.000] 16.0388 [1.000] 17.6686 [1.000] -[kpt 0 10 3] 17.6686 [1.000] 18.9766 [0.000] 18.9766 [0.000] 18.9766 [0.000] 27.9474 [0.000] -[kpt 0 10 4] 27.9474 [0.000] 27.9474 [0.000] 33.8880 [0.000] 33.8883 [0.000] +[kpt 0 10 0] -70.5804 [1.000] -68.3147 [1.000] -36.5779 [1.000] -36.5779 [1.000] -36.5779 [1.000] +[kpt 0 10 1] -34.3701 [1.000] -34.3701 [1.000] -34.3701 [1.000] 9.5767 [1.000] 13.3495 [1.000] +[kpt 0 10 2] 13.3495 [1.000] 15.8668 [1.000] 15.8668 [1.000] 15.8668 [1.000] 17.6150 [1.000] +[kpt 0 10 3] 17.6150 [1.000] 19.0024 [0.000] 19.0024 [0.000] 19.0024 [0.000] 27.9220 [0.000] +[kpt 0 10 4] 27.9220 [0.000] 27.9220 [0.000] 33.8463 [0.000] 33.8465 [0.000] ------------ SPIN DOWN -------------- -[kpt 0 10 0] -69.0038 [1.000] -66.8858 [1.000] -35.0440 [1.000] -35.0440 [1.000] -35.0440 [1.000] -[kpt 0 10 1] -32.9696 [1.000] -32.9696 [1.000] -32.9696 [1.000] 9.8315 [1.000] 14.5584 [1.000] -[kpt 0 10 2] 14.5584 [1.000] 16.9457 [1.000] 16.9457 [1.000] 16.9457 [1.000] 19.2564 [0.000] -[kpt 0 10 3] 19.2565 [0.000] 20.1170 [0.000] 20.1170 [0.000] 20.1170 [0.000] 28.1996 [0.000] -[kpt 0 10 4] 28.1996 [0.000] 28.1996 [0.000] 34.6188 [0.000] 34.6190 [0.000] +[kpt 0 10 0] -68.9959 [1.000] -66.4383 [1.000] -35.0323 [1.000] -35.0323 [1.000] -35.0323 [1.000] +[kpt 0 10 1] -32.5398 [1.000] -32.5398 [1.000] -32.5398 [1.000] 9.8566 [1.000] 14.6644 [1.000] +[kpt 0 10 2] 14.6644 [1.000] 16.9930 [1.000] 16.9930 [1.000] 16.9930 [1.000] 19.5184 [0.000] +[kpt 0 10 3] 19.5184 [0.000] 20.4114 [0.000] 20.4114 [0.000] 20.4114 [0.000] 28.2340 [0.000] +[kpt 0 10 4] 28.2340 [0.000] 28.2340 [0.000] 34.7282 [0.000] 34.7283 [0.000] @@ -3147,19 +3147,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 1 10 0] -70.2524 [1.000] -68.4555 [1.000] -36.2709 [1.000] -36.2608 [1.000] -36.2608 [1.000] -[kpt 1 10 1] -34.5125 [1.000] -34.5015 [1.000] -34.5015 [1.000] 9.9213 [1.000] 13.6284 [1.000] -[kpt 1 10 2] 13.6294 [1.000] 16.0195 [1.000] 16.0195 [1.000] 16.1143 [1.000] 17.5220 [1.000] -[kpt 1 10 3] 17.7265 [1.000] 18.7071 [0.000] 18.7071 [0.000] 18.8913 [0.000] 26.1083 [0.000] -[kpt 1 10 4] 28.5744 [0.000] 28.5744 [0.000] 33.9673 [0.000] 35.0628 [0.000] +[kpt 1 10 0] -70.5794 [1.000] -68.3144 [1.000] -36.5857 [1.000] -36.5758 [1.000] -36.5758 [1.000] +[kpt 1 10 1] -34.3821 [1.000] -34.3710 [1.000] -34.3710 [1.000] 9.8998 [1.000] 13.4793 [1.000] +[kpt 1 10 2] 13.4841 [1.000] 15.8426 [1.000] 15.8426 [1.000] 15.9364 [1.000] 17.4747 [1.000] +[kpt 1 10 3] 17.6712 [1.000] 18.7389 [0.000] 18.7389 [0.000] 18.9230 [0.000] 26.0783 [0.000] +[kpt 1 10 4] 28.5479 [0.000] 28.5479 [0.000] 33.9252 [0.000] 35.0253 [0.000] ------------ SPIN DOWN -------------- -[kpt 1 10 0] -69.0027 [1.000] -66.8855 [1.000] -35.0522 [1.000] -35.0415 [1.000] -35.0415 [1.000] -[kpt 1 10 1] -32.9825 [1.000] -32.9707 [1.000] -32.9707 [1.000] 10.1559 [1.000] 14.6783 [1.000] -[kpt 1 10 2] 14.7041 [1.000] 16.9187 [1.000] 16.9187 [1.000] 17.0228 [1.000] 19.0907 [0.000] -[kpt 1 10 3] 19.3150 [0.000] 19.8123 [0.000] 19.8124 [0.000] 20.0284 [0.000] 26.5240 [0.000] -[kpt 1 10 4] 28.8661 [0.000] 28.8661 [0.000] 34.6817 [0.000] 35.6760 [0.000] +[kpt 1 10 0] -68.9948 [1.000] -66.4379 [1.000] -35.0408 [1.000] -35.0302 [1.000] -35.0302 [1.000] +[kpt 1 10 1] -32.5527 [1.000] -32.5406 [1.000] -32.5406 [1.000] 10.1812 [1.000] 14.7821 [1.000] +[kpt 1 10 2] 14.8090 [1.000] 16.9595 [1.000] 16.9595 [1.000] 17.0650 [1.000] 19.3524 [0.000] +[kpt 1 10 3] 19.5743 [0.000] 20.1031 [0.000] 20.1031 [0.000] 20.3275 [0.000] 26.5875 [0.000] +[kpt 1 10 4] 28.9094 [0.000] 28.9095 [0.000] 34.7858 [0.000] 35.7653 [0.000] @@ -3169,19 +3169,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 2 10 0] -70.2497 [1.000] -68.4546 [1.000] -36.2890 [1.000] -36.2548 [1.000] -36.2548 [1.000] -[kpt 2 10 1] -34.5419 [1.000] -34.5044 [1.000] -34.5044 [1.000] 10.8430 [1.000] 13.9309 [1.000] -[kpt 2 10 2] 14.0111 [1.000] 15.9852 [1.000] 15.9853 [1.000] 16.3190 [1.000] 17.1113 [1.000] -[kpt 2 10 3] 17.8721 [1.000] 18.1221 [1.000] 18.1221 [1.000] 18.6629 [0.000] 23.0837 [0.000] -[kpt 2 10 4] 30.2265 [0.000] 30.2265 [0.000] 34.2255 [0.000] 36.0282 [0.000] +[kpt 2 10 0] -70.5769 [1.000] -68.3132 [1.000] -36.6044 [1.000] -36.5707 [1.000] -36.5707 [1.000] +[kpt 2 10 1] -34.4108 [1.000] -34.3729 [1.000] -34.3729 [1.000] 10.8202 [1.000] 13.7936 [1.000] +[kpt 2 10 2] 13.8414 [1.000] 15.7927 [1.000] 15.7928 [1.000] 16.1222 [1.000] 17.0856 [1.000] +[kpt 2 10 3] 17.8042 [1.000] 18.1719 [1.000] 18.1719 [1.000] 18.7137 [-0.039] 23.0539 [0.000] +[kpt 2 10 4] 30.1975 [0.000] 30.1975 [0.000] 34.1813 [0.000] 35.9921 [0.000] ------------ SPIN DOWN -------------- -[kpt 2 10 0] -69.0000 [1.000] -66.8844 [1.000] -35.0719 [1.000] -35.0356 [1.000] -35.0356 [1.000] -[kpt 2 10 1] -33.0134 [1.000] -32.9732 [1.000] -32.9732 [1.000] 11.0863 [1.000] 14.9120 [1.000] -[kpt 2 10 2] 15.1149 [1.000] 16.8641 [1.000] 16.8641 [1.000] 17.2308 [1.000] 18.6288 [0.002] -[kpt 2 10 3] 19.1721 [0.000] 19.1721 [0.000] 19.4370 [0.000] 19.7926 [0.000] 23.7449 [0.000] -[kpt 2 10 4] 30.5861 [0.000] 30.5862 [0.000] 34.8898 [0.000] 36.5635 [0.000] +[kpt 2 10 0] -68.9922 [1.000] -66.4367 [1.000] -35.0612 [1.000] -35.0249 [1.000] -35.0249 [1.000] +[kpt 2 10 1] -32.5835 [1.000] -32.5424 [1.000] -32.5424 [1.000] 11.1125 [1.000] 15.0077 [1.000] +[kpt 2 10 2] 15.2144 [1.000] 16.8864 [1.000] 16.8864 [1.000] 17.2565 [1.000] 18.8923 [0.000] +[kpt 2 10 3] 19.4649 [0.000] 19.4650 [0.000] 19.6742 [0.000] 20.1075 [0.000] 23.8660 [0.000] +[kpt 2 10 4] 30.6438 [0.000] 30.6439 [0.000] 34.9792 [0.000] 36.6347 [0.000] @@ -3191,19 +3191,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 3 10 0] -70.2470 [1.000] -68.4537 [1.000] -36.3071 [1.000] -36.2486 [1.000] -36.2486 [1.000] -[kpt 3 10 1] -34.5713 [1.000] -34.5074 [1.000] -34.5074 [1.000] 12.1807 [1.000] 14.0791 [1.000] -[kpt 3 10 2] 14.5455 [1.000] 15.9762 [1.000] 15.9762 [1.000] 16.5450 [1.000] 16.5741 [1.000] -[kpt 3 10 3] 17.5897 [1.000] 17.5897 [1.000] 18.0423 [1.000] 18.3839 [1.000] 20.5233 [0.000] -[kpt 3 10 4] 32.5273 [0.000] 32.5273 [0.000] 34.7059 [0.000] 36.6985 [0.000] +[kpt 3 10 0] -70.5744 [1.000] -68.3120 [1.000] -36.6231 [1.000] -36.5655 [1.000] -36.5655 [1.000] +[kpt 3 10 1] -34.4394 [1.000] -34.3749 [1.000] -34.3749 [1.000] 12.1475 [1.000] 13.9795 [1.000] +[kpt 3 10 2] 14.3288 [1.000] 15.7589 [1.000] 15.7589 [1.000] 16.3442 [1.000] 16.5683 [1.000] +[kpt 3 10 3] 17.6665 [1.000] 17.6665 [1.000] 17.9109 [1.000] 18.4682 [1.000] 20.5246 [0.000] +[kpt 3 10 4] 32.4961 [0.000] 32.4961 [0.000] 34.6509 [0.000] 36.6641 [0.000] ------------ SPIN DOWN -------------- -[kpt 3 10 0] -68.9972 [1.000] -66.8832 [1.000] -35.0916 [1.000] -35.0297 [1.000] -35.0297 [1.000] -[kpt 3 10 1] -33.0442 [1.000] -32.9758 [1.000] -32.9758 [1.000] 12.4679 [1.000] 14.8520 [1.000] -[kpt 3 10 2] 15.6863 [1.000] 16.8304 [1.000] 16.8304 [1.000] 17.4864 [1.000] 18.0025 [1.000] -[kpt 3 10 3] 18.6108 [0.005] 18.6108 [0.005] 19.4445 [0.000] 19.5090 [0.000] 21.6268 [0.000] -[kpt 3 10 4] 32.9355 [0.000] 32.9355 [0.000] 35.2831 [0.000] 37.1661 [0.000] +[kpt 3 10 0] -68.9896 [1.000] -66.4354 [1.000] -35.0815 [1.000] -35.0196 [1.000] -35.0196 [1.000] +[kpt 3 10 1] -32.6143 [1.000] -32.5442 [1.000] -32.5442 [1.000] 12.4970 [1.000] 14.9296 [1.000] +[kpt 3 10 2] 15.7671 [1.000] 16.8265 [1.000] 16.8265 [1.000] 17.4832 [1.000] 18.2811 [1.000] +[kpt 3 10 3] 18.9191 [0.000] 18.9191 [0.000] 19.5860 [0.000] 19.8521 [0.000] 21.8802 [0.000] +[kpt 3 10 4] 33.0021 [0.000] 33.0022 [0.000] 35.3597 [0.000] 37.2216 [0.000] @@ -3213,19 +3213,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 4 10 0] -70.2458 [1.000] -68.4533 [1.000] -36.3145 [1.000] -36.2461 [1.000] -36.2461 [1.000] -[kpt 4 10 1] -34.5834 [1.000] -34.5087 [1.000] -34.5087 [1.000] 13.3058 [1.000] 13.6996 [1.000] -[kpt 4 10 2] 14.8955 [1.000] 15.9846 [1.000] 15.9846 [1.000] 16.1813 [1.000] 16.7066 [1.000] -[kpt 4 10 3] 17.3741 [1.000] 17.3741 [1.000] 18.1575 [1.000] 18.2416 [1.000] 19.4023 [0.000] -[kpt 4 10 4] 35.1961 [0.000] 35.1962 [0.000] 35.2246 [0.000] 35.2651 [0.000] +[kpt 4 10 0] -70.5733 [1.000] -68.3115 [1.000] -36.6307 [1.000] -36.5634 [1.000] -36.5634 [1.000] +[kpt 4 10 1] -34.4511 [1.000] -34.3758 [1.000] -34.3758 [1.000] 13.1991 [1.000] 13.7068 [1.000] +[kpt 4 10 2] 14.6185 [1.000] 15.7514 [1.000] 15.7514 [1.000] 16.2657 [1.000] 16.4526 [1.000] +[kpt 4 10 3] 17.4675 [1.000] 17.4675 [1.000] 17.9042 [1.000] 18.3498 [1.000] 19.4904 [0.000] +[kpt 4 10 4] 35.1551 [0.000] 35.1551 [0.000] 35.2013 [0.000] 35.2407 [0.000] ------------ SPIN DOWN -------------- -[kpt 4 10 0] -68.9961 [1.000] -66.8827 [1.000] -35.0996 [1.000] -35.0272 [1.000] -35.0272 [1.000] -[kpt 4 10 1] -33.0569 [1.000] -32.9768 [1.000] -32.9768 [1.000] 13.7639 [1.000] 14.1467 [1.000] -[kpt 4 10 2] 16.0501 [1.000] 16.8256 [1.000] 16.8256 [1.000] 17.6150 [1.000] 17.6162 [1.000] -[kpt 4 10 3] 18.3900 [1.000] 18.3900 [1.000] 19.3075 [0.000] 19.3677 [0.000] 20.9577 [0.000] -[kpt 4 10 4] 35.6150 [0.000] 35.6150 [0.000] 35.6597 [0.000] 35.7026 [0.000] +[kpt 4 10 0] -68.9885 [1.000] -66.4348 [1.000] -35.0898 [1.000] -35.0174 [1.000] -35.0174 [1.000] +[kpt 4 10 1] -32.6270 [1.000] -32.5450 [1.000] -32.5450 [1.000] 13.7871 [1.000] 14.2178 [1.000] +[kpt 4 10 2] 16.1015 [1.000] 16.8067 [1.000] 16.8067 [1.000] 17.5928 [1.000] 17.9212 [1.000] +[kpt 4 10 3] 18.7096 [0.000] 18.7096 [0.000] 19.3649 [0.000] 19.7306 [0.000] 21.3162 [0.000] +[kpt 4 10 4] 35.6689 [0.000] 35.6691 [0.000] 35.7447 [0.000] 35.8059 [0.000] @@ -3235,19 +3235,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 5 10 0] -70.2513 [1.000] -68.4551 [1.000] -36.2733 [1.000] -36.2650 [1.000] -36.2586 [1.000] -[kpt 5 10 1] -34.5178 [1.000] -34.5078 [1.000] -34.5024 [1.000] 10.2355 [1.000] 13.7427 [1.000] -[kpt 5 10 2] 13.7759 [1.000] 15.8780 [1.000] 15.9736 [1.000] 16.2806 [1.000] 17.5246 [1.000] -[kpt 5 10 3] 17.6867 [1.000] 18.3400 [1.000] 18.4432 [1.000] 18.9988 [0.000] 26.2294 [0.000] -[kpt 5 10 4] 27.0800 [0.000] 29.1359 [0.000] 34.5436 [0.000] 36.1609 [0.000] +[kpt 5 10 0] -70.5784 [1.000] -68.3138 [1.000] -36.5874 [1.000] -36.5809 [1.000] -36.5739 [1.000] +[kpt 5 10 1] -34.3862 [1.000] -34.3781 [1.000] -34.3715 [1.000] 10.2139 [1.000] 13.5910 [1.000] +[kpt 5 10 2] 13.6283 [1.000] 15.7139 [1.000] 15.7934 [1.000] 16.0750 [1.000] 17.4779 [1.000] +[kpt 5 10 3] 17.6344 [1.000] 18.4011 [1.000] 18.4800 [1.000] 19.0171 [0.000] 26.1985 [0.000] +[kpt 5 10 4] 27.0488 [0.000] 29.1086 [0.000] 34.5029 [0.000] 36.1266 [0.000] ------------ SPIN DOWN -------------- -[kpt 5 10 0] -69.0016 [1.000] -66.8849 [1.000] -35.0543 [1.000] -35.0466 [1.000] -35.0393 [1.000] -[kpt 5 10 1] -32.9875 [1.000] -32.9778 [1.000] -32.9714 [1.000] 10.4719 [1.000] 14.8111 [1.000] -[kpt 5 10 2] 14.8273 [1.000] 16.7735 [1.000] 16.8673 [1.000] 17.1825 [1.000] 19.0834 [0.000] -[kpt 5 10 3] 19.2684 [0.000] 19.4254 [0.000] 19.5179 [0.000] 20.1369 [0.000] 26.6933 [0.000] -[kpt 5 10 4] 27.5173 [0.000] 29.4522 [0.000] 35.1885 [0.000] 36.6897 [0.000] +[kpt 5 10 0] -68.9937 [1.000] -66.4373 [1.000] -35.0424 [1.000] -35.0360 [1.000] -35.0282 [1.000] +[kpt 5 10 1] -32.5568 [1.000] -32.5485 [1.000] -32.5411 [1.000] 10.4974 [1.000] 14.9142 [1.000] +[kpt 5 10 2] 14.9297 [1.000] 16.8257 [1.000] 16.9028 [1.000] 17.1978 [1.000] 19.3434 [0.000] +[kpt 5 10 3] 19.5273 [0.000] 19.7380 [0.000] 19.8043 [0.000] 20.4233 [0.000] 26.7660 [0.000] +[kpt 5 10 4] 27.5875 [0.000] 29.5010 [0.000] 35.2797 [0.000] 36.7649 [0.000] @@ -3257,19 +3257,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 6 10 0] -70.2487 [1.000] -68.4540 [1.000] -36.2904 [1.000] -36.2635 [1.000] -36.2531 [1.000] -[kpt 6 10 1] -34.5418 [1.000] -34.5118 [1.000] -34.5046 [1.000] 11.1249 [1.000] 14.0182 [1.000] -[kpt 6 10 2] 14.1497 [1.000] 15.7636 [1.000] 15.8770 [1.000] 16.4184 [1.000] 17.2619 [1.000] -[kpt 6 10 3] 17.8049 [1.000] 17.8937 [1.000] 17.9256 [1.000] 18.8972 [0.000] 23.4421 [0.000] -[kpt 6 10 4] 28.1634 [0.000] 30.6629 [0.000] 34.8996 [0.000] 36.8182 [0.000] +[kpt 6 10 0] -70.5760 [1.000] -68.3125 [1.000] -36.6051 [1.000] -36.5796 [1.000] -36.5692 [1.000] +[kpt 6 10 1] -34.4103 [1.000] -34.3812 [1.000] -34.3729 [1.000] 11.1014 [1.000] 13.8656 [1.000] +[kpt 6 10 2] 13.9924 [1.000] 15.5992 [1.000] 15.6887 [1.000] 16.1809 [1.000] 17.2291 [1.000] +[kpt 6 10 3] 17.7459 [1.000] 17.9729 [1.000] 17.9867 [1.000] 18.9177 [0.000] 23.4115 [0.000] +[kpt 6 10 4] 28.1298 [0.000] 30.6339 [0.000] 34.8549 [0.000] 36.7977 [0.000] ------------ SPIN DOWN -------------- -[kpt 6 10 0] -68.9990 [1.000] -66.8837 [1.000] -35.0729 [1.000] -35.0451 [1.000] -35.0340 [1.000] -[kpt 6 10 1] -33.0130 [1.000] -32.9816 [1.000] -32.9732 [1.000] 11.3728 [1.000] 15.0288 [1.000] -[kpt 6 10 2] 15.2121 [1.000] 16.6446 [1.000] 16.7598 [1.000] 17.3060 [1.000] 18.7692 [0.000] -[kpt 6 10 3] 18.9417 [0.000] 18.9583 [0.000] 19.3938 [0.000] 20.0273 [0.000] 24.1123 [0.000] -[kpt 6 10 4] 28.6711 [0.000] 31.0277 [0.000] 35.4752 [0.000] 37.2137 [0.000] +[kpt 6 10 0] -68.9912 [1.000] -66.4360 [1.000] -35.0617 [1.000] -35.0346 [1.000] -35.0234 [1.000] +[kpt 6 10 1] -32.5829 [1.000] -32.5515 [1.000] -32.5423 [1.000] 11.3996 [1.000] 15.1236 [1.000] +[kpt 6 10 2] 15.3096 [1.000] 16.6929 [1.000] 16.7834 [1.000] 17.2924 [1.000] 19.0287 [0.000] +[kpt 6 10 3] 19.2225 [0.000] 19.2908 [0.000] 19.6414 [0.000] 20.3140 [0.000] 24.2349 [0.000] +[kpt 6 10 4] 28.7543 [0.000] 31.0864 [0.000] 35.5446 [0.000] 37.2774 [0.000] @@ -3279,19 +3279,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 7 10 0] -70.2461 [1.000] -68.4529 [1.000] -36.3093 [1.000] -36.2603 [1.000] -36.2476 [1.000] -[kpt 7 10 1] -34.5676 [1.000] -34.5140 [1.000] -34.5068 [1.000] 12.3892 [1.000] 14.1387 [1.000] -[kpt 7 10 2] 14.6262 [1.000] 15.7488 [1.000] 15.7916 [1.000] 16.3245 [1.000] 16.8974 [1.000] -[kpt 7 10 3] 17.4762 [1.000] 17.7942 [1.000] 18.0762 [1.000] 18.6271 [0.002] 20.7737 [0.000] -[kpt 7 10 4] 29.9887 [0.000] 32.8592 [0.000] 34.3174 [0.000] 35.4860 [0.000] +[kpt 7 10 0] -70.5736 [1.000] -68.3113 [1.000] -36.6245 [1.000] -36.5766 [1.000] -36.5646 [1.000] +[kpt 7 10 1] -34.4362 [1.000] -34.3823 [1.000] -34.3743 [1.000] 12.3538 [1.000] 14.0246 [1.000] +[kpt 7 10 2] 14.4233 [1.000] 15.5674 [1.000] 15.6239 [1.000] 16.1132 [1.000] 16.8813 [1.000] +[kpt 7 10 3] 17.4823 [1.000] 17.8573 [1.000] 18.0141 [1.000] 18.6702 [1.043] 20.7677 [0.000] +[kpt 7 10 4] 29.9532 [0.000] 32.8280 [0.000] 34.2752 [0.000] 35.4625 [0.000] ------------ SPIN DOWN -------------- -[kpt 7 10 0] -68.9964 [1.000] -66.8825 [1.000] -35.0934 [1.000] -35.0418 [1.000] -35.0286 [1.000] -[kpt 7 10 1] -33.0405 [1.000] -32.9832 [1.000] -32.9751 [1.000] 12.6918 [1.000] 14.9295 [1.000] -[kpt 7 10 2] 15.7250 [1.000] 16.6099 [1.000] 16.6921 [1.000] 17.2084 [1.000] 18.3048 [1.000] -[kpt 7 10 3] 18.5492 [0.825] 18.8458 [0.000] 19.4892 [0.000] 19.7473 [0.000] 21.8214 [0.000] -[kpt 7 10 4] 30.5242 [0.000] 33.2638 [0.000] 34.7711 [0.000] 36.0105 [0.000] +[kpt 7 10 0] -68.9887 [1.000] -66.4345 [1.000] -35.0829 [1.000] -35.0314 [1.000] -35.0186 [1.000] +[kpt 7 10 1] -32.6109 [1.000] -32.5524 [1.000] -32.5435 [1.000] 12.7228 [1.000] 15.0036 [1.000] +[kpt 7 10 2] 15.8073 [1.000] 16.6377 [1.000] 16.7172 [1.000] 17.2194 [1.000] 18.5649 [1.000] +[kpt 7 10 3] 18.8222 [0.000] 19.1456 [0.000] 19.6679 [0.000] 20.0534 [0.000] 22.0587 [0.000] +[kpt 7 10 4] 30.6105 [0.000] 33.3295 [0.000] 34.8257 [0.000] 36.0939 [0.000] @@ -3301,19 +3301,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 8 10 0] -70.2450 [1.000] -68.4524 [1.000] -36.3170 [1.000] -36.2589 [1.000] -36.2453 [1.000] -[kpt 8 10 1] -34.5783 [1.000] -34.5148 [1.000] -34.5078 [1.000] 13.4449 [1.000] 13.7335 [1.000] -[kpt 8 10 2] 14.9268 [1.000] 15.7234 [1.000] 15.7908 [1.000] 16.1857 [1.000] 16.7499 [1.000] -[kpt 8 10 3] 17.3379 [1.000] 17.9060 [1.000] 18.3573 [1.000] 18.4250 [1.000] 19.4305 [0.000] -[kpt 8 10 4] 32.0101 [0.000] 32.1236 [0.000] 35.4784 [0.000] 35.5296 [0.000] +[kpt 8 10 0] -70.5726 [1.000] -68.3107 [1.000] -36.6325 [1.000] -36.5753 [1.000] -36.5626 [1.000] +[kpt 8 10 1] -34.4469 [1.000] -34.3827 [1.000] -34.3749 [1.000] 13.3411 [1.000] 13.7122 [1.000] +[kpt 8 10 2] 14.6648 [1.000] 15.5862 [1.000] 15.6315 [1.000] 16.0179 [1.000] 16.7305 [1.000] +[kpt 8 10 3] 17.3094 [1.000] 17.9159 [1.000] 18.2022 [1.000] 18.5018 [1.000] 19.5142 [0.000] +[kpt 8 10 4] 31.9604 [0.000] 32.1005 [0.000] 35.4485 [0.000] 35.4509 [0.000] ------------ SPIN DOWN -------------- -[kpt 8 10 0] -68.9953 [1.000] -66.8819 [1.000] -35.1019 [1.000] -35.0403 [1.000] -35.0263 [1.000] -[kpt 8 10 1] -33.0519 [1.000] -32.9838 [1.000] -32.9758 [1.000] 13.9277 [1.000] 14.2168 [1.000] -[kpt 8 10 2] 16.0457 [1.000] 16.6348 [1.000] 16.6565 [1.000] 17.0812 [1.000] 18.0797 [1.000] -[kpt 8 10 3] 18.4352 [1.000] 18.9427 [0.000] 19.4312 [0.000] 19.5486 [0.000] 20.9662 [0.000] -[kpt 8 10 4] 32.5137 [0.000] 32.6624 [0.000] 35.9042 [0.000] 35.9581 [0.000] +[kpt 8 10 0] -68.9877 [1.000] -66.4339 [1.000] -35.0916 [1.000] -35.0300 [1.000] -35.0166 [1.000] +[kpt 8 10 1] -32.6225 [1.000] -32.5527 [1.000] -32.5440 [1.000] 13.9589 [1.000] 14.2799 [1.000] +[kpt 8 10 2] 16.1057 [1.000] 16.6405 [1.000] 16.7014 [1.000] 17.1300 [1.000] 18.3377 [1.000] +[kpt 8 10 3] 18.6958 [0.369] 19.1942 [0.000] 19.5236 [0.000] 19.8841 [0.000] 21.3216 [0.000] +[kpt 8 10 4] 32.5866 [0.000] 32.7477 [0.000] 35.9801 [0.000] 36.0828 [0.000] @@ -3323,19 +3323,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 9 10 0] -70.2464 [1.000] -68.4525 [1.000] -36.2975 [1.000] -36.2809 [1.000] -36.2491 [1.000] -[kpt 9 10 1] -34.5456 [1.000] -34.5256 [1.000] -34.5050 [1.000] 11.8883 [1.000] 14.0901 [1.000] -[kpt 9 10 2] 14.6139 [1.000] 15.4980 [1.000] 15.7570 [1.000] 16.2143 [1.000] 17.4621 [1.000] -[kpt 9 10 3] 17.5679 [1.000] 17.7553 [1.000] 17.9192 [1.000] 19.0629 [0.000] 23.3989 [0.000] -[kpt 9 10 4] 26.1565 [0.000] 31.9144 [0.000] 33.8867 [0.000] 35.2208 [0.000] +[kpt 9 10 0] -70.5738 [1.000] -68.3109 [1.000] -36.6104 [1.000] -36.5976 [1.000] -36.5657 [1.000] +[kpt 9 10 1] -34.4131 [1.000] -34.3969 [1.000] -34.3728 [1.000] 11.8599 [1.000] 13.9394 [1.000] +[kpt 9 10 2] 14.4528 [1.000] 15.3498 [1.000] 15.5661 [1.000] 15.9941 [1.000] 17.4366 [1.000] +[kpt 9 10 3] 17.6015 [1.000] 17.7091 [1.000] 17.9965 [1.000] 19.0661 [0.000] 23.3689 [0.000] +[kpt 9 10 4] 26.1204 [0.000] 31.8845 [0.000] 33.8481 [0.000] 35.1958 [0.000] ------------ SPIN DOWN -------------- -[kpt 9 10 0] -68.9967 [1.000] -66.8821 [1.000] -35.0794 [1.000] -35.0640 [1.000] -35.0299 [1.000] -[kpt 9 10 1] -33.0165 [1.000] -32.9973 [1.000] -32.9733 [1.000] 12.1652 [1.000] 15.0757 [1.000] -[kpt 9 10 2] 15.6329 [1.000] 16.3673 [1.000] 16.6217 [1.000] 17.0803 [1.000] 18.6134 [0.005] -[kpt 9 10 3] 18.9620 [0.000] 18.9935 [0.000] 19.3143 [0.000] 20.1981 [0.000] 24.0864 [0.000] -[kpt 9 10 4] 26.8203 [0.000] 32.2936 [0.000] 34.3449 [0.000] 35.7584 [0.000] +[kpt 9 10 0] -68.9890 [1.000] -66.4342 [1.000] -35.0669 [1.000] -35.0542 [1.000] -35.0197 [1.000] +[kpt 9 10 1] -32.5857 [1.000] -32.5690 [1.000] -32.5420 [1.000] 12.1950 [1.000] 15.1642 [1.000] +[kpt 9 10 2] 15.7242 [1.000] 16.4288 [1.000] 16.6468 [1.000] 17.0777 [1.000] 18.8848 [0.000] +[kpt 9 10 3] 19.2180 [0.000] 19.3140 [0.000] 19.5605 [0.000] 20.4687 [0.000] 24.2130 [0.000] +[kpt 9 10 4] 26.9385 [0.000] 32.3548 [0.000] 34.4046 [0.000] 35.8428 [0.000] @@ -3345,19 +3345,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 10 10 0] -70.2441 [1.000] -68.4511 [1.000] -36.3147 [1.000] -36.2882 [1.000] -36.2450 [1.000] -[kpt 10 10 1] -34.5591 [1.000] -34.5295 [1.000] -34.5054 [1.000] 12.8475 [1.000] 13.9937 [1.000] -[kpt 10 10 2] 15.1384 [1.000] 15.3764 [1.000] 15.8039 [1.000] 15.9138 [1.000] 17.3103 [1.000] -[kpt 10 10 3] 17.4796 [1.000] 18.0263 [1.000] 18.2605 [1.000] 18.9795 [0.000] 21.1813 [0.000] -[kpt 10 10 4] 27.0902 [0.000] 31.2284 [0.000] 33.8365 [0.000] 35.6029 [0.000] +[kpt 10 10 0] -70.5716 [1.000] -68.3094 [1.000] -36.6283 [1.000] -36.6030 [1.000] -36.5622 [1.000] +[kpt 10 10 1] -34.4287 [1.000] -34.3999 [1.000] -34.3727 [1.000] 12.7978 [1.000] 13.8670 [1.000] +[kpt 10 10 2] 14.9439 [1.000] 15.2286 [1.000] 15.6321 [1.000] 15.7715 [1.000] 17.3040 [1.000] +[kpt 10 10 3] 17.4343 [1.000] 18.0049 [1.000] 18.2884 [1.000] 18.9844 [0.000] 21.1659 [0.000] +[kpt 10 10 4] 27.0534 [0.000] 31.1929 [0.000] 33.8051 [0.000] 35.5731 [0.000] ------------ SPIN DOWN -------------- -[kpt 10 10 0] -68.9943 [1.000] -66.8805 [1.000] -35.0981 [1.000] -35.0706 [1.000] -35.0259 [1.000] -[kpt 10 10 1] -33.0320 [1.000] -33.0008 [1.000] -32.9734 [1.000] 13.2337 [1.000] 14.8218 [1.000] -[kpt 10 10 2] 16.1450 [1.000] 16.2322 [1.000] 16.6635 [1.000] 16.7365 [1.000] 18.5082 [0.996] -[kpt 10 10 3] 18.8570 [0.000] 19.3421 [0.000] 19.4631 [0.000] 20.1081 [0.000] 22.1187 [0.000] -[kpt 10 10 4] 27.7551 [0.000] 31.7713 [0.000] 34.2332 [0.000] 36.0433 [0.000] +[kpt 10 10 0] -68.9867 [1.000] -66.4325 [1.000] -35.0863 [1.000] -35.0594 [1.000] -35.0160 [1.000] +[kpt 10 10 1] -32.6030 [1.000] -32.5719 [1.000] -32.5417 [1.000] 13.2727 [1.000] 14.8946 [1.000] +[kpt 10 10 2] 16.2204 [1.000] 16.2906 [1.000] 16.7021 [1.000] 16.7816 [1.000] 18.7458 [0.005] +[kpt 10 10 3] 19.1128 [0.000] 19.6204 [0.000] 19.6741 [0.000] 20.3790 [0.000] 22.3264 [0.000] +[kpt 10 10 4] 27.8717 [0.000] 31.8560 [0.000] 34.2968 [0.000] 36.0985 [0.000] @@ -3367,19 +3367,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 11 10 0] -70.2432 [1.000] -68.4504 [1.000] -36.3233 [1.000] -36.2897 [1.000] -36.2433 [1.000] -[kpt 11 10 1] -34.5662 [1.000] -34.5295 [1.000] -34.5056 [1.000] 13.5748 [1.000] 13.6161 [1.000] -[kpt 11 10 2] 15.3585 [1.000] 15.4101 [1.000] 15.5581 [1.000] 16.1631 [1.000] 17.3166 [1.000] -[kpt 11 10 3] 17.3742 [1.000] 18.5602 [0.429] 18.6913 [0.000] 18.7804 [0.000] 19.4668 [0.000] -[kpt 11 10 4] 28.9289 [0.000] 28.9539 [0.000] 36.2063 [0.000] 36.2695 [0.000] +[kpt 11 10 0] -70.5708 [1.000] -68.3087 [1.000] -36.6370 [1.000] -36.6038 [1.000] -36.5607 [1.000] +[kpt 11 10 1] -34.4367 [1.000] -34.3994 [1.000] -34.3727 [1.000] 13.4711 [1.000] 13.5405 [1.000] +[kpt 11 10 2] 15.1200 [1.000] 15.2468 [1.000] 15.4177 [1.000] 16.1475 [1.000] 17.1853 [1.000] +[kpt 11 10 3] 17.3573 [1.000] 18.5485 [1.000] 18.5985 [1.000] 18.8092 [0.000] 19.5384 [0.000] +[kpt 11 10 4] 28.8913 [0.000] 28.9185 [0.000] 36.1637 [0.000] 36.2232 [0.000] ------------ SPIN DOWN -------------- -[kpt 11 10 0] -68.9933 [1.000] -66.8798 [1.000] -35.1074 [1.000] -35.0717 [1.000] -35.0242 [1.000] -[kpt 11 10 1] -33.0400 [1.000] -33.0005 [1.000] -32.9735 [1.000] 14.1821 [1.000] 14.2175 [1.000] -[kpt 11 10 2] 16.2529 [1.000] 16.3571 [1.000] 16.4225 [1.000] 16.9687 [1.000] 18.5208 [1.021] -[kpt 11 10 3] 18.7743 [0.000] 19.6258 [0.000] 19.6437 [0.000] 19.9064 [0.000] 20.9420 [0.000] -[kpt 11 10 4] 29.5301 [0.000] 29.5767 [0.000] 36.5918 [0.000] 36.6080 [0.000] +[kpt 11 10 0] -68.9857 [1.000] -66.4318 [1.000] -35.0958 [1.000] -35.0601 [1.000] -35.0145 [1.000] +[kpt 11 10 1] -32.6119 [1.000] -32.5713 [1.000] -32.5415 [1.000] 14.2449 [1.000] 14.2661 [1.000] +[kpt 11 10 2] 16.2949 [1.000] 16.4132 [1.000] 16.4901 [1.000] 17.0469 [1.000] 18.7059 [0.063] +[kpt 11 10 3] 19.0314 [0.000] 19.7416 [0.000] 19.8865 [0.000] 20.1987 [0.000] 21.2894 [0.000] +[kpt 11 10 4] 29.6405 [0.000] 29.6712 [0.000] 36.6091 [0.000] 36.6671 [0.000] @@ -3389,19 +3389,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.000000 0.375000 0 ------------- SPIN UP --------------- -[kpt 12 10 0] -70.2421 [1.000] -68.4492 [1.000] -36.3221 [1.000] -36.3139 [1.000] -36.2425 [1.000] -[kpt 12 10 1] -34.5527 [1.000] -34.5429 [1.000] -34.5040 [1.000] 13.2029 [1.000] 13.7052 [1.000] -[kpt 12 10 2] 15.1313 [1.000] 15.3542 [1.000] 15.9424 [1.000] 16.6040 [1.000] 17.5986 [1.000] -[kpt 12 10 3] 17.7204 [1.000] 17.8953 [1.000] 18.7195 [0.000] 19.1374 [0.000] 20.6918 [0.000] -[kpt 12 10 4] 25.8081 [0.000] 28.5850 [0.000] 35.3975 [0.000] 35.7585 [0.000] +[kpt 12 10 0] -70.5697 [1.000] -68.3075 [1.000] -36.6338 [1.000] -36.6274 [1.000] -36.5598 [1.000] +[kpt 12 10 1] -34.4233 [1.000] -34.4153 [1.000] -34.3712 [1.000] 13.1247 [1.000] 13.5896 [1.000] +[kpt 12 10 2] 14.9957 [1.000] 15.2073 [1.000] 15.7309 [1.000] 16.4445 [1.000] 17.5799 [1.000] +[kpt 12 10 3] 17.7283 [1.000] 17.8764 [1.000] 18.7232 [-0.044] 19.1290 [0.000] 20.6811 [0.000] +[kpt 12 10 4] 25.7705 [0.000] 28.5490 [0.000] 35.3632 [0.000] 35.7354 [0.000] ------------ SPIN DOWN -------------- -[kpt 12 10 0] -68.9922 [1.000] -66.8785 [1.000] -35.1048 [1.000] -35.0973 [1.000] -35.0233 [1.000] -[kpt 12 10 1] -33.0257 [1.000] -33.0162 [1.000] -32.9718 [1.000] 13.7605 [1.000] 14.4913 [1.000] -[kpt 12 10 2] 15.9765 [1.000] 16.1995 [1.000] 16.9471 [1.000] 17.2696 [1.000] 18.6619 [0.000] -[kpt 12 10 3] 19.2118 [0.000] 19.3291 [0.000] 19.8264 [0.000] 20.2721 [0.000] 21.6103 [0.000] -[kpt 12 10 4] 26.5850 [0.000] 29.2174 [0.000] 35.7901 [0.000] 36.1036 [0.000] +[kpt 12 10 0] -68.9846 [1.000] -66.4305 [1.000] -35.0917 [1.000] -35.0854 [1.000] -35.0135 [1.000] +[kpt 12 10 1] -32.5973 [1.000] -32.5891 [1.000] -32.5399 [1.000] 13.8130 [1.000] 14.5687 [1.000] +[kpt 12 10 2] 16.0445 [1.000] 16.2569 [1.000] 17.0178 [1.000] 17.2976 [1.000] 18.8698 [0.000] +[kpt 12 10 3] 19.4854 [0.000] 19.5163 [0.000] 20.0897 [0.000] 20.5309 [0.000] 21.8336 [0.000] +[kpt 12 10 4] 26.7279 [0.000] 29.3258 [0.000] 35.8494 [0.000] 36.1429 [0.000] @@ -3411,19 +3411,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.000000 0.375000 0 ------------- SPIN UP --------------- -[kpt 13 10 0] -70.2413 [1.000] -68.4484 [1.000] -36.3297 [1.000] -36.3200 [1.000] -36.2414 [1.000] -[kpt 13 10 1] -34.5545 [1.000] -34.5439 [1.000] -34.5034 [1.000] 13.3865 [1.000] 13.4934 [1.000] -[kpt 13 10 2] 15.0994 [1.000] 15.1330 [1.000] 16.3472 [1.000] 17.3005 [1.000] 17.3373 [1.000] -[kpt 13 10 3] 17.7919 [1.000] 18.7586 [0.000] 19.0113 [0.000] 19.0658 [0.000] 19.2950 [0.000] -[kpt 13 10 4] 26.5840 [0.000] 26.6787 [0.000] 36.1402 [0.000] 36.1902 [0.000] +[kpt 13 10 0] -70.5689 [1.000] -68.3067 [1.000] -36.6416 [1.000] -36.6320 [1.000] -36.5588 [1.000] +[kpt 13 10 1] -34.4267 [1.000] -34.4159 [1.000] -34.3705 [1.000] 13.2872 [1.000] 13.3928 [1.000] +[kpt 13 10 2] 14.9604 [1.000] 14.9998 [1.000] 16.0881 [1.000] 17.1689 [1.000] 17.3204 [1.000] +[kpt 13 10 3] 17.7944 [1.000] 18.6979 [0.293] 18.9978 [0.000] 19.0634 [0.000] 19.3545 [0.000] +[kpt 13 10 4] 26.5327 [0.000] 26.6555 [0.000] 36.1147 [0.000] 36.1791 [0.000] ------------ SPIN DOWN -------------- -[kpt 13 10 0] -68.9914 [1.000] -66.8777 [1.000] -35.1131 [1.000] -35.1028 [1.000] -35.0221 [1.000] -[kpt 13 10 1] -33.0285 [1.000] -33.0171 [1.000] -32.9711 [1.000] 14.0671 [1.000] 14.2151 [1.000] -[kpt 13 10 2] 15.9374 [1.000] 15.9760 [1.000] 17.3358 [1.000] 17.9638 [1.000] 18.5916 [-0.036] -[kpt 13 10 3] 19.2834 [0.000] 19.4668 [0.000] 20.1323 [0.000] 20.1980 [0.000] 20.7067 [0.000] -[kpt 13 10 4] 27.3172 [0.000] 27.4073 [0.000] 36.3950 [0.000] 36.4597 [0.000] +[kpt 13 10 0] -68.9838 [1.000] -66.4296 [1.000] -35.1002 [1.000] -35.0898 [1.000] -35.0124 [1.000] +[kpt 13 10 1] -32.6015 [1.000] -32.5897 [1.000] -32.5391 [1.000] 14.1102 [1.000] 14.3113 [1.000] +[kpt 13 10 2] 16.0008 [1.000] 16.0459 [1.000] 17.3803 [1.000] 18.0331 [1.000] 18.7384 [-0.000] +[kpt 13 10 3] 19.5584 [0.000] 19.5588 [0.000] 20.3827 [0.000] 20.4620 [0.000] 21.0579 [0.000] +[kpt 13 10 4] 27.4235 [0.000] 27.5653 [0.000] 36.4123 [0.000] 36.4912 [0.000] @@ -3433,19 +3433,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.000000 0.500000 0 ------------- SPIN UP --------------- -[kpt 14 10 0] -70.2405 [1.000] -68.4476 [1.000] -36.3323 [1.000] -36.3323 [1.000] -36.2406 [1.000] -[kpt 14 10 1] -34.5498 [1.000] -34.5497 [1.000] -34.5025 [1.000] 13.2859 [1.000] 13.4344 [1.000] -[kpt 14 10 2] 14.9838 [1.000] 14.9840 [1.000] 17.0147 [1.000] 17.4015 [1.000] 17.9337 [1.000] -[kpt 14 10 3] 18.5417 [0.992] 18.5417 [0.991] 19.1707 [0.000] 19.1708 [0.000] 25.6553 [0.000] -[kpt 14 10 4] 25.8238 [0.000] 35.5848 [0.000] 36.0735 [0.000] 37.9666 [0.000] +[kpt 14 10 0] -70.5681 [1.000] -68.3058 [1.000] -36.6435 [1.000] -36.6435 [1.000] -36.5580 [1.000] +[kpt 14 10 1] -34.4227 [1.000] -34.4226 [1.000] -34.3696 [1.000] 13.1813 [1.000] 13.3367 [1.000] +[kpt 14 10 2] 14.8524 [1.000] 14.8525 [1.000] 16.6821 [1.000] 17.2491 [1.000] 17.9423 [1.000] +[kpt 14 10 3] 18.5233 [1.000] 18.5234 [1.000] 19.1580 [0.000] 19.1580 [0.000] 25.5940 [0.000] +[kpt 14 10 4] 25.8089 [0.000] 35.2503 [0.000] 36.0575 [0.000] 37.8816 [0.000] ------------ SPIN DOWN -------------- -[kpt 14 10 0] -68.9906 [1.000] -66.8767 [1.000] -35.1155 [1.000] -35.1154 [1.000] -35.0213 [1.000] -[kpt 14 10 1] -33.0238 [1.000] -33.0237 [1.000] -32.9701 [1.000] 13.9867 [1.000] 14.1859 [1.000] -[kpt 14 10 2] 15.8194 [1.000] 15.8196 [1.000] 18.4163 [1.000] 18.6523 [0.000] 18.7543 [0.000] -[kpt 14 10 3] 18.7544 [0.000] 19.4521 [0.000] 20.3057 [0.000] 20.3057 [0.000] 26.4610 [0.000] -[kpt 14 10 4] 26.6308 [0.000] 36.0572 [0.000] 36.2971 [0.000] 38.3029 [0.000] +[kpt 14 10 0] -68.9830 [1.000] -66.4287 [1.000] -35.1020 [1.000] -35.1020 [1.000] -35.0115 [1.000] +[kpt 14 10 1] -32.5972 [1.000] -32.5972 [1.000] -32.5381 [1.000] 14.0288 [1.000] 14.2926 [1.000] +[kpt 14 10 2] 15.8894 [1.000] 15.8895 [1.000] 18.4824 [1.000] 18.7762 [0.000] 18.7763 [0.000] +[kpt 14 10 3] 18.8118 [0.000] 19.7278 [0.000] 20.5602 [0.000] 20.5604 [0.000] 26.5751 [0.000] +[kpt 14 10 4] 26.8158 [0.000] 35.8769 [0.000] 36.3143 [0.000] 38.3073 [0.000] @@ -3455,19 +3455,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 15 10 0] -70.2503 [1.000] -68.4546 [1.000] -36.2705 [1.000] -36.2705 [1.000] -36.2612 [1.000] -[kpt 15 10 1] -34.5206 [1.000] -34.5092 [1.000] -34.5092 [1.000] 10.5429 [1.000] 13.8873 [1.000] -[kpt 15 10 2] 13.8873 [1.000] 15.8266 [1.000] 15.8266 [1.000] 16.3714 [1.000] 17.6028 [1.000] -[kpt 15 10 3] 17.6028 [1.000] 17.9312 [1.000] 18.7264 [0.000] 18.7264 [0.000] 26.7764 [0.000] -[kpt 15 10 4] 26.7764 [0.000] 27.8720 [0.000] 36.3337 [0.000] 36.3337 [0.000] +[kpt 15 10 0] -70.5774 [1.000] -68.3132 [1.000] -36.5851 [1.000] -36.5851 [1.000] -36.5778 [1.000] +[kpt 15 10 1] -34.3883 [1.000] -34.3791 [1.000] -34.3791 [1.000] 10.5211 [1.000] 13.7351 [1.000] +[kpt 15 10 2] 13.7351 [1.000] 15.6600 [1.000] 15.6600 [1.000] 16.1382 [1.000] 17.5554 [1.000] +[kpt 15 10 3] 17.5554 [1.000] 18.0213 [1.000] 18.7484 [0.005] 18.7484 [0.005] 26.7445 [0.000] +[kpt 15 10 4] 26.7446 [0.000] 27.8408 [0.000] 36.2977 [0.000] 36.2978 [0.000] ------------ SPIN DOWN -------------- -[kpt 15 10 0] -69.0006 [1.000] -66.8844 [1.000] -35.0516 [1.000] -35.0516 [1.000] -35.0430 [1.000] -[kpt 15 10 1] -32.9900 [1.000] -32.9791 [1.000] -32.9791 [1.000] 10.7812 [1.000] 14.9451 [1.000] -[kpt 15 10 2] 14.9451 [1.000] 16.7190 [1.000] 16.7190 [1.000] 17.2527 [1.000] 18.9841 [0.000] -[kpt 15 10 3] 19.1660 [0.000] 19.1660 [0.000] 19.8365 [0.000] 19.8365 [0.000] 27.2748 [0.000] -[kpt 15 10 4] 27.2750 [0.000] 28.2890 [0.000] 36.8432 [0.000] 36.8447 [0.000] +[kpt 15 10 0] -68.9927 [1.000] -66.4367 [1.000] -35.0400 [1.000] -35.0400 [1.000] -35.0329 [1.000] +[kpt 15 10 1] -32.5589 [1.000] -32.5494 [1.000] -32.5494 [1.000] 10.8070 [1.000] 15.0464 [1.000] +[kpt 15 10 2] 15.0464 [1.000] 16.7673 [1.000] 16.7673 [1.000] 17.2401 [1.000] 19.3120 [0.000] +[kpt 15 10 3] 19.4252 [0.000] 19.4252 [0.000] 20.1177 [0.000] 20.1177 [0.000] 27.3557 [0.000] +[kpt 15 10 4] 27.3560 [0.000] 28.3562 [0.000] 36.9124 [0.000] 36.9143 [0.000] @@ -3477,19 +3477,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 16 10 0] -70.2478 [1.000] -68.4534 [1.000] -36.2901 [1.000] -36.2639 [1.000] -36.2614 [1.000] -[kpt 16 10 1] -34.5408 [1.000] -34.5127 [1.000] -34.5123 [1.000] 11.4069 [1.000] 14.1962 [1.000] -[kpt 16 10 2] 14.2027 [1.000] 15.6779 [1.000] 15.6925 [1.000] 16.2788 [1.000] 17.3775 [1.000] -[kpt 16 10 3] 17.7411 [1.000] 17.8193 [1.000] 18.1522 [1.000] 18.7708 [0.000] 23.8447 [0.000] -[kpt 16 10 4] 28.1557 [0.000] 28.8376 [0.000] 36.4600 [0.000] 36.9792 [0.000] +[kpt 16 10 0] -70.5751 [1.000] -68.3119 [1.000] -36.6047 [1.000] -36.5795 [1.000] -36.5778 [1.000] +[kpt 16 10 1] -34.4092 [1.000] -34.3815 [1.000] -34.3815 [1.000] 11.3830 [1.000] 14.0286 [1.000] +[kpt 16 10 2] 14.0562 [1.000] 15.5163 [1.000] 15.5207 [1.000] 16.0543 [1.000] 17.3441 [1.000] +[kpt 16 10 3] 17.7086 [1.000] 17.8754 [1.000] 18.1843 [1.000] 18.7893 [0.000] 23.8134 [0.000] +[kpt 16 10 4] 28.1217 [0.000] 28.8048 [0.000] 36.4079 [0.000] 36.9922 [0.000] ------------ SPIN DOWN -------------- -[kpt 16 10 0] -68.9981 [1.000] -66.8830 [1.000] -35.0726 [1.000] -35.0452 [1.000] -35.0430 [1.000] -[kpt 16 10 1] -33.0118 [1.000] -32.9821 [1.000] -32.9819 [1.000] 11.6582 [1.000] 15.1946 [1.000] -[kpt 16 10 2] 15.2694 [1.000] 16.5528 [1.000] 16.5828 [1.000] 17.1389 [1.000] 18.8177 [0.000] -[kpt 16 10 3] 18.8883 [0.000] 19.2244 [0.000] 19.3363 [0.000] 19.9068 [0.000] 24.5264 [0.000] -[kpt 16 10 4] 28.7068 [0.000] 29.2941 [0.000] 36.8128 [0.000] 37.4743 [0.000] +[kpt 16 10 0] -68.9903 [1.000] -66.4353 [1.000] -35.0613 [1.000] -35.0343 [1.000] -35.0327 [1.000] +[kpt 16 10 1] -32.5816 [1.000] -32.5517 [1.000] -32.5516 [1.000] 11.6855 [1.000] 15.2873 [1.000] +[kpt 16 10 2] 15.3657 [1.000] 16.6037 [1.000] 16.6220 [1.000] 17.1325 [1.000] 19.1253 [0.000] +[kpt 16 10 3] 19.1483 [0.000] 19.5026 [0.000] 19.5838 [0.000] 20.1897 [0.000] 24.6515 [0.000] +[kpt 16 10 4] 28.7982 [0.000] 29.3679 [0.000] 36.8372 [0.000] 37.5776 [0.000] @@ -3499,19 +3499,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 17 10 0] -70.2453 [1.000] -68.4521 [1.000] -36.3103 [1.000] -36.2609 [1.000] -36.2572 [1.000] -[kpt 17 10 1] -34.5645 [1.000] -34.5162 [1.000] -34.5116 [1.000] 12.6121 [1.000] 14.2871 [1.000] -[kpt 17 10 2] 14.6165 [1.000] 15.5039 [1.000] 15.7391 [1.000] 16.0648 [1.000] 17.1078 [1.000] -[kpt 17 10 3] 17.6520 [1.000] 17.7667 [1.000] 18.2418 [1.000] 18.6244 [0.003] 21.1291 [0.000] -[kpt 17 10 4] 29.9589 [0.000] 30.5173 [0.000] 34.1111 [0.000] 35.0884 [0.000] +[kpt 17 10 0] -70.5728 [1.000] -68.3105 [1.000] -36.6252 [1.000] -36.5769 [1.000] -36.5739 [1.000] +[kpt 17 10 1] -34.4335 [1.000] -34.3839 [1.000] -34.3803 [1.000] 12.5753 [1.000] 14.1719 [1.000] +[kpt 17 10 2] 14.4166 [1.000] 15.3367 [1.000] 15.5855 [1.000] 15.8840 [1.000] 17.0924 [1.000] +[kpt 17 10 3] 17.6647 [1.000] 17.6970 [1.000] 18.2538 [1.000] 18.6651 [1.051] 21.1160 [0.000] +[kpt 17 10 4] 29.9229 [0.000] 30.4837 [0.000] 34.0793 [0.000] 35.0572 [0.000] ------------ SPIN DOWN -------------- -[kpt 17 10 0] -68.9955 [1.000] -66.8816 [1.000] -35.0943 [1.000] -35.0422 [1.000] -35.0387 [1.000] -[kpt 17 10 1] -33.0374 [1.000] -32.9852 [1.000] -32.9809 [1.000] 12.9251 [1.000] 15.0636 [1.000] -[kpt 17 10 2] 15.7017 [1.000] 16.4101 [1.000] 16.5903 [1.000] 16.9483 [1.000] 18.5399 [1.015] -[kpt 17 10 3] 18.7170 [0.000] 18.9431 [0.000] 19.4743 [0.000] 19.8646 [0.000] 22.1205 [0.000] -[kpt 17 10 4] 30.5294 [0.000] 30.9859 [0.000] 34.5829 [0.000] 35.5147 [0.000] +[kpt 17 10 0] -68.9879 [1.000] -66.4337 [1.000] -35.0834 [1.000] -35.0316 [1.000] -35.0286 [1.000] +[kpt 17 10 1] -32.6081 [1.000] -32.5539 [1.000] -32.5503 [1.000] 12.9573 [1.000] 15.1330 [1.000] +[kpt 17 10 2] 15.7858 [1.000] 16.4436 [1.000] 16.6442 [1.000] 16.9808 [1.000] 18.7999 [0.000] +[kpt 17 10 3] 19.0018 [0.000] 19.1443 [0.000] 19.7124 [0.000] 20.1588 [0.000] 22.3402 [0.000] +[kpt 17 10 4] 30.6218 [0.000] 31.0599 [0.000] 34.6516 [0.000] 35.5768 [0.000] @@ -3521,19 +3521,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 18]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 18 10 0] -70.2443 [1.000] -68.4516 [1.000] -36.3186 [1.000] -36.2608 [1.000] -36.2544 [1.000] -[kpt 18 10 1] -34.5744 [1.000] -34.5177 [1.000] -34.5112 [1.000] 13.6265 [1.000] 13.8183 [1.000] -[kpt 18 10 2] 14.9012 [1.000] 15.3381 [1.000] 15.9347 [1.000] 15.9902 [1.000] 16.9761 [1.000] -[kpt 18 10 3] 17.4596 [1.000] 17.6830 [1.000] 18.5194 [1.016] 18.9076 [0.000] 19.5776 [0.000] -[kpt 18 10 4] 31.8514 [0.000] 32.0630 [0.000] 32.6045 [0.000] 32.6249 [0.000] +[kpt 18 10 0] -70.5718 [1.000] -68.3099 [1.000] -36.6336 [1.000] -36.5765 [1.000] -36.5716 [1.000] +[kpt 18 10 1] -34.4436 [1.000] -34.3849 [1.000] -34.3797 [1.000] 13.5283 [1.000] 13.7759 [1.000] +[kpt 18 10 2] 14.6562 [1.000] 15.2016 [1.000] 15.7699 [1.000] 15.8696 [1.000] 16.9697 [1.000] +[kpt 18 10 3] 17.4925 [1.000] 17.5112 [1.000] 18.5821 [1.000] 18.8437 [0.000] 19.6451 [0.000] +[kpt 18 10 4] 31.7912 [0.000] 32.0552 [0.000] 32.5662 [0.000] 32.5973 [0.000] ------------ SPIN DOWN -------------- -[kpt 18 10 0] -68.9945 [1.000] -66.8810 [1.000] -35.1032 [1.000] -35.0419 [1.000] -35.0360 [1.000] -[kpt 18 10 1] -33.0480 [1.000] -32.9864 [1.000] -32.9803 [1.000] 14.1201 [1.000] 14.3198 [1.000] -[kpt 18 10 2] 16.0000 [1.000] 16.2522 [1.000] 16.8086 [1.000] 16.8091 [1.000] 18.3548 [1.000] -[kpt 18 10 3] 18.5356 [1.046] 18.8616 [0.000] 19.7048 [0.000] 19.8944 [0.000] 21.0348 [0.000] -[kpt 18 10 4] 32.3538 [0.000] 32.6502 [0.000] 33.0494 [0.000] 33.0926 [0.000] +[kpt 18 10 0] -68.9869 [1.000] -66.4330 [1.000] -35.0925 [1.000] -35.0312 [1.000] -35.0262 [1.000] +[kpt 18 10 1] -32.6190 [1.000] -32.5548 [1.000] -32.5495 [1.000] 14.1577 [1.000] 14.3752 [1.000] +[kpt 18 10 2] 16.0735 [1.000] 16.2867 [1.000] 16.8578 [1.000] 16.8613 [1.000] 18.6158 [0.999] +[kpt 18 10 3] 18.8252 [0.000] 18.9879 [0.000] 20.0205 [0.000] 20.0601 [0.000] 21.3797 [0.000] +[kpt 18 10 4] 32.4162 [0.000] 32.7590 [0.000] 33.1062 [0.000] 33.1747 [0.000] @@ -3543,19 +3543,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 19]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 19 10 0] -70.2456 [1.000] -68.4518 [1.000] -36.2942 [1.000] -36.2818 [1.000] -36.2596 [1.000] -[kpt 19 10 1] -34.5428 [1.000] -34.5276 [1.000] -34.5135 [1.000] 12.1676 [1.000] 14.2842 [1.000] -[kpt 19 10 2] 14.6534 [1.000] 15.4263 [1.000] 15.5529 [1.000] 15.8635 [1.000] 17.5510 [1.000] -[kpt 19 10 3] 17.7448 [1.000] 17.8689 [1.000] 18.1573 [1.000] 18.7658 [0.000] 23.9807 [0.000] -[kpt 19 10 4] 26.2265 [0.000] 29.5336 [0.000] 34.0368 [0.000] 36.9445 [0.000] +[kpt 19 10 0] -70.5730 [1.000] -68.3102 [1.000] -36.6077 [1.000] -36.5981 [1.000] -36.5758 [1.000] +[kpt 19 10 1] -34.4107 [1.000] -34.3984 [1.000] -34.3817 [1.000] 12.1391 [1.000] 14.1289 [1.000] +[kpt 19 10 2] 14.4916 [1.000] 15.2760 [1.000] 15.3808 [1.000] 15.6903 [1.000] 17.5160 [1.000] +[kpt 19 10 3] 17.7005 [1.000] 17.8880 [1.000] 18.1954 [1.000] 18.7710 [0.000] 23.9501 [0.000] +[kpt 19 10 4] 26.1910 [0.000] 29.5003 [0.000] 34.0059 [0.000] 36.9217 [0.000] ------------ SPIN DOWN -------------- -[kpt 19 10 0] -68.9958 [1.000] -66.8813 [1.000] -35.0762 [1.000] -35.0647 [1.000] -35.0409 [1.000] -[kpt 19 10 1] -33.0137 [1.000] -32.9991 [1.000] -32.9826 [1.000] 12.4443 [1.000] 15.2726 [1.000] -[kpt 19 10 2] 15.6629 [1.000] 16.2959 [1.000] 16.4259 [1.000] 16.7098 [1.000] 18.9027 [0.000] -[kpt 19 10 3] 19.1002 [0.000] 19.2164 [0.000] 19.2708 [0.000] 19.9244 [0.000] 24.6758 [0.000] -[kpt 19 10 4] 26.8863 [0.000] 30.0214 [0.000] 34.4933 [0.000] 37.2821 [0.000] +[kpt 19 10 0] -68.9881 [1.000] -66.4334 [1.000] -35.0641 [1.000] -35.0546 [1.000] -35.0305 [1.000] +[kpt 19 10 1] -32.5831 [1.000] -32.5704 [1.000] -32.5517 [1.000] 12.4741 [1.000] 15.3592 [1.000] +[kpt 19 10 2] 15.7506 [1.000] 16.3584 [1.000] 16.4693 [1.000] 16.7422 [1.000] 19.1467 [0.000] +[kpt 19 10 3] 19.3693 [0.000] 19.5001 [0.000] 19.5124 [0.000] 20.1977 [0.000] 24.8046 [0.000] +[kpt 19 10 4] 27.0037 [0.000] 30.1000 [0.000] 34.5604 [0.000] 37.3238 [0.000] @@ -3565,19 +3565,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 20]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 20 10 0] -70.2433 [1.000] -68.4502 [1.000] -36.3132 [1.000] -36.2868 [1.000] -36.2556 [1.000] -[kpt 20 10 1] -34.5576 [1.000] -34.5313 [1.000] -34.5131 [1.000] 13.1043 [1.000] 14.2014 [1.000] -[kpt 20 10 2] 15.0442 [1.000] 15.2736 [1.000] 15.5424 [1.000] 15.7924 [1.000] 17.5056 [1.000] -[kpt 20 10 3] 17.5288 [1.000] 17.8819 [1.000] 18.7035 [0.000] 18.7493 [0.000] 21.7582 [0.000] -[kpt 20 10 4] 27.2212 [0.000] 30.9876 [0.000] 31.3902 [0.000] 35.0691 [0.000] +[kpt 20 10 0] -70.5709 [1.000] -68.3086 [1.000] -36.6270 [1.000] -36.6016 [1.000] -36.5723 [1.000] +[kpt 20 10 1] -34.4274 [1.000] -34.4009 [1.000] -34.3811 [1.000] 13.0536 [1.000] 14.0702 [1.000] +[kpt 20 10 2] 14.8673 [1.000] 15.1183 [1.000] 15.3777 [1.000] 15.6732 [1.000] 17.4735 [1.000] +[kpt 20 10 3] 17.5021 [1.000] 17.8448 [1.000] 18.7215 [-0.048] 18.7555 [0.003] 21.7371 [0.000] +[kpt 20 10 4] 27.1854 [0.000] 30.9521 [0.000] 31.3596 [0.000] 35.0417 [0.000] ------------ SPIN DOWN -------------- -[kpt 20 10 0] -68.9935 [1.000] -66.8796 [1.000] -35.0966 [1.000] -35.0691 [1.000] -35.0370 [1.000] -[kpt 20 10 1] -33.0304 [1.000] -33.0023 [1.000] -32.9820 [1.000] 13.4897 [1.000] 15.0233 [1.000] -[kpt 20 10 2] 15.9858 [1.000] 16.1690 [1.000] 16.3777 [1.000] 16.6505 [1.000] 18.6730 [0.000] -[kpt 20 10 3] 18.9810 [0.000] 19.2122 [0.000] 19.8014 [0.000] 20.0076 [0.000] 22.6465 [0.000] -[kpt 20 10 4] 27.8724 [0.000] 31.4642 [0.000] 31.9263 [0.000] 35.4674 [0.000] +[kpt 20 10 0] -68.9859 [1.000] -66.4316 [1.000] -35.0850 [1.000] -35.0580 [1.000] -35.0269 [1.000] +[kpt 20 10 1] -32.6016 [1.000] -32.5729 [1.000] -32.5509 [1.000] 13.5279 [1.000] 15.0935 [1.000] +[kpt 20 10 2] 16.0415 [1.000] 16.2479 [1.000] 16.4161 [1.000] 16.7324 [1.000] 18.9035 [0.000] +[kpt 20 10 3] 19.2419 [0.000] 19.4134 [0.000] 20.0511 [0.000] 20.3024 [0.000] 22.8369 [0.000] +[kpt 20 10 4] 27.9862 [0.000] 31.5362 [0.000] 32.0143 [0.000] 35.5235 [0.000] @@ -3587,19 +3587,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 21]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 21 10 0] -70.2424 [1.000] -68.4496 [1.000] -36.3224 [1.000] -36.2877 [1.000] -36.2537 [1.000] -[kpt 21 10 1] -34.5652 [1.000] -34.5317 [1.000] -34.5125 [1.000] 13.7853 [1.000] 13.8325 [1.000] -[kpt 21 10 2] 15.1758 [1.000] 15.1832 [1.000] 15.5088 [1.000] 16.1649 [1.000] 17.3859 [1.000] -[kpt 21 10 3] 17.4801 [1.000] 17.8610 [1.000] 18.6395 [0.000] 19.6726 [0.000] 19.9572 [0.000] -[kpt 21 10 4] 29.0700 [0.000] 29.1121 [0.000] 32.8144 [0.000] 32.9238 [0.000] +[kpt 21 10 0] -70.5700 [1.000] -68.3078 [1.000] -36.6362 [1.000] -36.6020 [1.000] -36.5708 [1.000] +[kpt 21 10 1] -34.4357 [1.000] -34.4008 [1.000] -34.3805 [1.000] 13.6964 [1.000] 13.7360 [1.000] +[kpt 21 10 2] 14.9889 [1.000] 15.0249 [1.000] 15.3342 [1.000] 16.1506 [1.000] 17.2427 [1.000] +[kpt 21 10 3] 17.4826 [1.000] 17.7884 [1.000] 18.6928 [0.484] 19.6329 [0.000] 19.9852 [0.000] +[kpt 21 10 4] 29.0313 [0.000] 29.0803 [0.000] 32.7716 [0.000] 32.9047 [0.000] ------------ SPIN DOWN -------------- -[kpt 21 10 0] -68.9925 [1.000] -66.8789 [1.000] -35.1065 [1.000] -35.0697 [1.000] -35.0351 [1.000] -[kpt 21 10 1] -33.0389 [1.000] -33.0023 [1.000] -32.9813 [1.000] 14.3858 [1.000] 14.4384 [1.000] -[kpt 21 10 2] 16.0191 [1.000] 16.1635 [1.000] 16.3522 [1.000] 16.9364 [1.000] 18.5915 [-0.036] -[kpt 21 10 3] 18.9294 [0.000] 18.9947 [0.000] 19.9812 [0.000] 20.6036 [0.000] 21.2124 [0.000] -[kpt 21 10 4] 29.6524 [0.000] 29.7221 [0.000] 33.2506 [0.000] 33.3915 [0.000] +[kpt 21 10 0] -68.9849 [1.000] -66.4308 [1.000] -35.0949 [1.000] -35.0582 [1.000] -35.0252 [1.000] +[kpt 21 10 1] -32.6108 [1.000] -32.5725 [1.000] -32.5502 [1.000] 14.4274 [1.000] 14.5064 [1.000] +[kpt 21 10 2] 16.0540 [1.000] 16.2550 [1.000] 16.3891 [1.000] 17.0454 [1.000] 18.7759 [0.000] +[kpt 21 10 3] 19.1607 [0.000] 19.2013 [0.000] 20.2822 [0.000] 20.7864 [0.000] 21.5209 [0.000] +[kpt 21 10 4] 29.7566 [0.000] 29.8171 [0.000] 33.3097 [0.000] 33.4688 [0.000] @@ -3609,19 +3609,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 22]: 0.125000 0.375000 0 ------------- SPIN UP --------------- -[kpt 22 10 0] -70.2414 [1.000] -68.4484 [1.000] -36.3181 [1.000] -36.3121 [1.000] -36.2524 [1.000] -[kpt 22 10 1] -34.5532 [1.000] -34.5455 [1.000] -34.5129 [1.000] 13.4508 [1.000] 13.9187 [1.000] -[kpt 22 10 2] 15.0659 [1.000] 15.2121 [1.000] 15.8798 [1.000] 16.2661 [1.000] 17.5031 [1.000] -[kpt 22 10 3] 17.8043 [1.000] 17.8196 [1.000] 18.7298 [0.000] 19.3863 [0.000] 21.5750 [0.000] -[kpt 22 10 4] 25.8469 [0.000] 28.7308 [0.000] 32.1658 [0.000] 35.2386 [0.000] +[kpt 22 10 0] -70.5690 [1.000] -68.3067 [1.000] -36.6305 [1.000] -36.6258 [1.000] -36.5694 [1.000] +[kpt 22 10 1] -34.4235 [1.000] -34.4172 [1.000] -34.3804 [1.000] 13.3671 [1.000] 13.8032 [1.000] +[kpt 22 10 2] 14.9252 [1.000] 15.0641 [1.000] 15.6868 [1.000] 16.1552 [1.000] 17.4469 [1.000] +[kpt 22 10 3] 17.7479 [1.000] 17.8404 [1.000] 18.7560 [0.003] 19.3707 [0.000] 21.5545 [0.000] +[kpt 22 10 4] 25.8101 [0.000] 28.6958 [0.000] 32.1348 [0.000] 35.2176 [0.000] ------------ SPIN DOWN -------------- -[kpt 22 10 0] -68.9914 [1.000] -66.8776 [1.000] -35.1010 [1.000] -35.0954 [1.000] -35.0336 [1.000] -[kpt 22 10 1] -33.0259 [1.000] -33.0186 [1.000] -32.9814 [1.000] 14.0120 [1.000] 14.7044 [1.000] -[kpt 22 10 2] 15.8949 [1.000] 16.0423 [1.000] 16.8488 [1.000] 16.9511 [1.000] 18.6719 [0.000] -[kpt 22 10 3] 19.1155 [0.000] 19.3358 [0.000] 20.1247 [0.000] 20.3866 [0.000] 22.3965 [0.000] -[kpt 22 10 4] 26.6057 [0.000] 29.3434 [0.000] 32.6093 [0.000] 35.5712 [0.000] +[kpt 22 10 0] -68.9838 [1.000] -66.4296 [1.000] -35.0884 [1.000] -35.0837 [1.000] -35.0237 [1.000] +[kpt 22 10 1] -32.5974 [1.000] -32.5910 [1.000] -32.5499 [1.000] 14.0602 [1.000] 14.7853 [1.000] +[kpt 22 10 2] 15.9515 [1.000] 16.0903 [1.000] 16.9355 [1.000] 17.0244 [1.000] 18.8765 [0.000] +[kpt 22 10 3] 19.2789 [0.000] 19.6203 [0.000] 20.4408 [0.000] 20.6114 [0.000] 22.5788 [0.000] +[kpt 22 10 4] 26.7452 [0.000] 29.4479 [0.000] 32.6757 [0.000] 35.6141 [0.000] @@ -3631,19 +3631,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 23]: 0.125000 0.375000 0 ------------- SPIN UP --------------- -[kpt 23 10 0] -70.2405 [1.000] -68.4476 [1.000] -36.3264 [1.000] -36.3163 [1.000] -36.2509 [1.000] -[kpt 23 10 1] -34.5564 [1.000] -34.5466 [1.000] -34.5125 [1.000] 13.5755 [1.000] 13.7515 [1.000] -[kpt 23 10 2] 15.0165 [1.000] 15.0634 [1.000] 16.2212 [1.000] 16.9341 [1.000] 17.3481 [1.000] -[kpt 23 10 3] 17.8703 [1.000] 17.8763 [1.000] 18.6456 [0.000] 20.2778 [0.000] 20.3499 [0.000] -[kpt 23 10 4] 26.6820 [0.000] 26.7666 [0.000] 33.7118 [0.000] 33.8260 [0.000] +[kpt 23 10 0] -70.5682 [1.000] -68.3059 [1.000] -36.6389 [1.000] -36.6289 [1.000] -36.5681 [1.000] +[kpt 23 10 1] -34.4280 [1.000] -34.4179 [1.000] -34.3799 [1.000] 13.4664 [1.000] 13.6554 [1.000] +[kpt 23 10 2] 14.8729 [1.000] 14.9263 [1.000] 15.9964 [1.000] 16.9492 [1.000] 17.1628 [1.000] +[kpt 23 10 3] 17.8048 [1.000] 17.8946 [1.000] 18.7151 [-0.046] 20.2495 [0.000] 20.3419 [0.000] +[kpt 23 10 4] 26.6327 [0.000] 26.7431 [0.000] 33.6713 [0.000] 33.8111 [0.000] ------------ SPIN DOWN -------------- -[kpt 23 10 0] -68.9906 [1.000] -66.8768 [1.000] -35.1099 [1.000] -35.0992 [1.000] -35.0322 [1.000] -[kpt 23 10 1] -33.0301 [1.000] -33.0195 [1.000] -32.9810 [1.000] 14.2561 [1.000] 14.4820 [1.000] -[kpt 23 10 2] 15.8375 [1.000] 15.8922 [1.000] 17.1190 [1.000] 17.5881 [1.000] 18.6136 [0.005] -[kpt 23 10 3] 18.9373 [0.000] 19.4017 [0.000] 20.2021 [0.000] 21.1353 [0.000] 21.3454 [0.000] -[kpt 23 10 4] 27.3926 [0.000] 27.4719 [0.000] 34.0891 [0.000] 34.2305 [0.000] +[kpt 23 10 0] -68.9830 [1.000] -66.4287 [1.000] -35.0974 [1.000] -35.0867 [1.000] -35.0224 [1.000] +[kpt 23 10 1] -32.6027 [1.000] -32.5916 [1.000] -32.5494 [1.000] 14.2933 [1.000] 14.5847 [1.000] +[kpt 23 10 2] 15.8889 [1.000] 15.9532 [1.000] 17.1848 [1.000] 17.7013 [1.000] 18.7471 [0.005] +[kpt 23 10 3] 19.0917 [0.000] 19.6889 [0.000] 20.5365 [0.000] 21.3180 [0.000] 21.5907 [0.000] +[kpt 23 10 4] 27.4957 [0.000] 27.6236 [0.000] 34.1321 [0.000] 34.2952 [0.000] @@ -3653,19 +3653,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 24]: 0.125000 0.500000 0 ------------- SPIN UP --------------- -[kpt 24 10 0] -70.2398 [1.000] -68.4467 [1.000] -36.3281 [1.000] -36.3281 [1.000] -36.2498 [1.000] -[kpt 24 10 1] -34.5527 [1.000] -34.5527 [1.000] -34.5125 [1.000] 13.4767 [1.000] 13.6874 [1.000] -[kpt 24 10 2] 14.9327 [1.000] 14.9328 [1.000] 17.0199 [1.000] 17.3999 [1.000] 17.4952 [1.000] -[kpt 24 10 3] 17.4952 [1.000] 18.0084 [1.000] 20.5189 [0.000] 20.5194 [0.000] 25.6882 [0.000] -[kpt 24 10 4] 25.8564 [0.000] 34.2083 [0.000] 34.6020 [0.000] 36.0171 [0.000] +[kpt 24 10 0] -70.5674 [1.000] -68.3050 [1.000] -36.6400 [1.000] -36.6400 [1.000] -36.5670 [1.000] +[kpt 24 10 1] -34.4249 [1.000] -34.4249 [1.000] -34.3796 [1.000] 13.3635 [1.000] 13.5939 [1.000] +[kpt 24 10 2] 14.7963 [1.000] 14.7964 [1.000] 16.6872 [1.000] 17.2404 [1.000] 17.4936 [1.000] +[kpt 24 10 3] 17.4937 [1.000] 18.0274 [1.000] 20.4954 [0.000] 20.4957 [0.000] 25.6256 [0.000] +[kpt 24 10 4] 25.8417 [0.000] 33.4793 [0.000] 34.5821 [0.000] 35.9218 [0.000] ------------ SPIN DOWN -------------- -[kpt 24 10 0] -68.9898 [1.000] -66.8758 [1.000] -35.1113 [1.000] -35.1113 [1.000] -35.0310 [1.000] -[kpt 24 10 1] -33.0265 [1.000] -33.0264 [1.000] -32.9808 [1.000] 14.1771 [1.000] 14.4476 [1.000] -[kpt 24 10 2] 15.7513 [1.000] 15.7514 [1.000] 18.0430 [1.000] 18.0431 [1.000] 18.4222 [1.000] -[kpt 24 10 3] 18.6608 [0.000] 19.5531 [0.000] 21.3220 [0.000] 21.3225 [0.000] 26.4715 [0.000] -[kpt 24 10 4] 26.6438 [0.000] 34.8422 [0.000] 34.9245 [0.000] 36.3787 [0.000] +[kpt 24 10 0] -68.9822 [1.000] -66.4278 [1.000] -35.0984 [1.000] -35.0984 [1.000] -35.0212 [1.000] +[kpt 24 10 1] -32.5994 [1.000] -32.5993 [1.000] -32.5490 [1.000] 14.2138 [1.000] 14.5607 [1.000] +[kpt 24 10 2] 15.8110 [1.000] 15.8111 [1.000] 18.1464 [1.000] 18.1465 [1.000] 18.4883 [1.000] +[kpt 24 10 3] 18.8158 [0.000] 19.8411 [0.000] 21.5024 [0.000] 21.5027 [0.000] 26.5808 [0.000] +[kpt 24 10 4] 26.8246 [0.000] 34.9395 [0.000] 34.9645 [0.000] 36.3864 [0.000] @@ -3675,19 +3675,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 25]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 25 10 0] -70.2435 [1.000] -68.4501 [1.000] -36.2861 [1.000] -36.2861 [1.000] -36.2827 [1.000] -[kpt 25 10 1] -34.5376 [1.000] -34.5325 [1.000] -34.5325 [1.000] 12.9058 [1.000] 14.7491 [1.000] -[kpt 25 10 2] 14.7491 [1.000] 15.2595 [1.000] 15.2595 [1.000] 15.3070 [1.000] 17.6990 [1.000] -[kpt 25 10 3] 17.6990 [1.000] 18.2355 [1.000] 18.2355 [1.000] 18.7629 [0.000] 25.3727 [0.000] -[kpt 25 10 4] 25.3727 [0.000] 27.6907 [0.000] 34.1685 [0.000] 34.1695 [0.000] +[kpt 25 10 0] -70.5710 [1.000] -68.3084 [1.000] -36.6010 [1.000] -36.6010 [1.000] -36.5984 [1.000] +[kpt 25 10 1] -34.4061 [1.000] -34.4019 [1.000] -34.4019 [1.000] 12.8723 [1.000] 14.5867 [1.000] +[kpt 25 10 2] 14.5867 [1.000] 15.1035 [1.000] 15.1035 [1.000] 15.1843 [1.000] 17.6568 [1.000] +[kpt 25 10 3] 17.6568 [1.000] 18.2475 [1.000] 18.2475 [1.000] 18.7548 [0.004] 25.3408 [0.000] +[kpt 25 10 4] 25.3408 [0.000] 27.6549 [0.000] 34.1423 [0.000] 34.1430 [0.000] ------------ SPIN DOWN -------------- -[kpt 25 10 0] -68.9936 [1.000] -66.8795 [1.000] -35.0684 [1.000] -35.0683 [1.000] -35.0653 [1.000] -[kpt 25 10 1] -33.0084 [1.000] -33.0034 [1.000] -33.0034 [1.000] 13.1987 [1.000] 15.7190 [1.000] -[kpt 25 10 2] 15.7190 [1.000] 16.0983 [1.000] 16.1428 [1.000] 16.1428 [1.000] 19.0783 [0.000] -[kpt 25 10 3] 19.0783 [0.000] 19.5446 [0.000] 19.5446 [0.000] 19.7817 [0.000] 26.0580 [0.000] -[kpt 25 10 4] 26.0580 [0.000] 28.2397 [0.000] 34.5966 [0.000] 34.5975 [0.000] +[kpt 25 10 0] -68.9860 [1.000] -66.4315 [1.000] -35.0572 [1.000] -35.0572 [1.000] -35.0548 [1.000] +[kpt 25 10 1] -32.5782 [1.000] -32.5738 [1.000] -32.5738 [1.000] 13.2290 [1.000] 15.7890 [1.000] +[kpt 25 10 2] 15.7890 [1.000] 16.1617 [1.000] 16.2177 [1.000] 16.2177 [1.000] 19.3059 [0.000] +[kpt 25 10 3] 19.3059 [0.000] 19.8331 [0.000] 19.8331 [0.000] 20.0116 [0.000] 26.1835 [0.000] +[kpt 25 10 4] 26.1835 [0.000] 28.3319 [0.000] 34.6608 [0.000] 34.6615 [0.000] @@ -3697,19 +3697,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 26]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 26 10 0] -70.2414 [1.000] -68.4483 [1.000] -36.3101 [1.000] -36.2860 [1.000] -36.2779 [1.000] -[kpt 26 10 1] -34.5547 [1.000] -34.5374 [1.000] -34.5291 [1.000] 13.7120 [1.000] 14.6519 [1.000] -[kpt 26 10 2] 14.8442 [1.000] 15.1004 [1.000] 15.1757 [1.000] 15.6210 [1.000] 17.5941 [1.000] -[kpt 26 10 3] 17.6710 [1.000] 17.8905 [1.000] 18.4422 [1.000] 19.5851 [0.000] 22.8573 [0.000] -[kpt 26 10 4] 27.1788 [0.000] 28.4564 [0.000] 31.5846 [0.000] 32.3627 [0.000] +[kpt 26 10 0] -70.5690 [1.000] -68.3066 [1.000] -36.6243 [1.000] -36.6005 [1.000] -36.5942 [1.000] +[kpt 26 10 1] -34.4247 [1.000] -34.4054 [1.000] -34.3987 [1.000] 13.6442 [1.000] 14.5438 [1.000] +[kpt 26 10 2] 14.6854 [1.000] 14.9357 [1.000] 15.0158 [1.000] 15.5270 [1.000] 17.5472 [1.000] +[kpt 26 10 3] 17.5565 [1.000] 17.9145 [1.000] 18.4861 [1.000] 19.5637 [0.000] 22.8304 [0.000] +[kpt 26 10 4] 27.1464 [0.000] 28.4210 [0.000] 31.5555 [0.000] 32.3303 [0.000] ------------ SPIN DOWN -------------- -[kpt 26 10 0] -68.9915 [1.000] -66.8776 [1.000] -35.0936 [1.000] -35.0680 [1.000] -35.0605 [1.000] -[kpt 26 10 1] -33.0274 [1.000] -33.0078 [1.000] -32.9999 [1.000] 14.1249 [1.000] 15.4043 [1.000] -[kpt 26 10 2] 15.7228 [1.000] 15.9779 [1.000] 16.0424 [1.000] 16.5032 [1.000] 18.8112 [0.000] -[kpt 26 10 3] 18.9464 [0.000] 19.3828 [0.000] 19.9295 [0.000] 20.5833 [0.000] 23.6659 [0.000] -[kpt 26 10 4] 27.8251 [0.000] 28.9867 [0.000] 32.0951 [0.000] 32.8229 [0.000] +[kpt 26 10 0] -68.9839 [1.000] -66.4296 [1.000] -35.0822 [1.000] -35.0566 [1.000] -35.0503 [1.000] +[kpt 26 10 1] -32.5987 [1.000] -32.5772 [1.000] -32.5704 [1.000] 14.1593 [1.000] 15.4761 [1.000] +[kpt 26 10 2] 15.7591 [1.000] 16.0167 [1.000] 16.1477 [1.000] 16.6257 [1.000] 19.0336 [0.000] +[kpt 26 10 3] 19.1074 [0.000] 19.6784 [0.000] 20.2472 [0.000] 20.7987 [0.000] 23.8307 [0.000] +[kpt 26 10 4] 27.9397 [0.000] 29.0738 [0.000] 32.1773 [0.000] 32.8921 [0.000] @@ -3719,19 +3719,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 27]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 27 10 0] -70.2406 [1.000] -68.4476 [1.000] -36.3204 [1.000] -36.2870 [1.000] -36.2745 [1.000] -[kpt 27 10 1] -34.5629 [1.000] -34.5395 [1.000] -34.5265 [1.000] 14.0637 [1.000] 14.3972 [1.000] -[kpt 27 10 2] 14.8831 [1.000] 15.0361 [1.000] 15.2752 [1.000] 16.1150 [1.000] 17.4435 [1.000] -[kpt 27 10 3] 17.5184 [1.000] 17.8030 [1.000] 18.5430 [0.972] 20.8057 [0.000] 20.8634 [0.000] -[kpt 27 10 4] 29.2326 [0.000] 29.2818 [0.000] 30.0504 [0.000] 30.1380 [0.000] +[kpt 27 10 0] -70.5682 [1.000] -68.3059 [1.000] -36.6342 [1.000] -36.6011 [1.000] -36.5914 [1.000] +[kpt 27 10 1] -34.4334 [1.000] -34.4069 [1.000] -34.3964 [1.000] 13.9414 [1.000] 14.3362 [1.000] +[kpt 27 10 2] 14.7315 [1.000] 14.8626 [1.000] 15.0927 [1.000] 16.1408 [1.000] 17.2103 [1.000] +[kpt 27 10 3] 17.4700 [1.000] 17.8309 [1.000] 18.6096 [1.000] 20.7751 [0.000] 20.8501 [0.000] +[kpt 27 10 4] 29.1970 [0.000] 29.2546 [0.000] 30.0077 [0.000] 30.1118 [0.000] ------------ SPIN DOWN -------------- -[kpt 27 10 0] -68.9906 [1.000] -66.8768 [1.000] -35.1043 [1.000] -35.0688 [1.000] -35.0572 [1.000] -[kpt 27 10 1] -33.0364 [1.000] -33.0097 [1.000] -32.9973 [1.000] 14.6856 [1.000] 15.0163 [1.000] -[kpt 27 10 2] 15.6988 [1.000] 16.0251 [1.000] 16.0375 [1.000] 16.8602 [1.000] 18.7091 [0.000] -[kpt 27 10 3] 18.7152 [0.000] 19.3340 [0.000] 20.0885 [0.000] 21.6807 [0.000] 21.8859 [0.000] -[kpt 27 10 4] 29.7919 [0.000] 29.8930 [0.000] 30.5390 [0.000] 30.6326 [0.000] +[kpt 27 10 0] -68.9830 [1.000] -66.4287 [1.000] -35.0927 [1.000] -35.0571 [1.000] -35.0474 [1.000] +[kpt 27 10 1] -32.6082 [1.000] -32.5786 [1.000] -32.5679 [1.000] 14.7116 [1.000] 15.1091 [1.000] +[kpt 27 10 2] 15.7225 [1.000] 16.0562 [1.000] 16.1426 [1.000] 17.0216 [1.000] 18.8126 [0.000] +[kpt 27 10 3] 18.9292 [0.000] 19.6323 [0.000] 20.4158 [0.000] 21.8575 [0.000] 22.1204 [0.000] +[kpt 27 10 4] 29.8926 [0.000] 29.9913 [0.000] 30.6125 [0.000] 30.7127 [0.000] @@ -3741,19 +3741,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 28]: 0.250000 0.375000 0 ------------- SPIN UP --------------- -[kpt 28 10 0] -70.2395 [1.000] -68.4464 [1.000] -36.3085 [1.000] -36.3078 [1.000] -36.2761 [1.000] -[kpt 28 10 1] -34.5545 [1.000] -34.5520 [1.000] -34.5340 [1.000] 14.0414 [1.000] 14.5096 [1.000] -[kpt 28 10 2] 14.9110 [1.000] 14.9345 [1.000] 15.6865 [1.000] 15.6998 [1.000] 17.4836 [1.000] -[kpt 28 10 3] 17.5476 [1.000] 18.0899 [1.000] 18.4509 [1.000] 20.5594 [0.000] 23.2418 [0.000] -[kpt 28 10 4] 25.9296 [0.000] 29.1160 [0.000] 29.2344 [0.000] 32.5944 [0.000] +[kpt 28 10 0] -70.5671 [1.000] -68.3046 [1.000] -36.6226 [1.000] -36.6220 [1.000] -36.5925 [1.000] +[kpt 28 10 1] -34.4239 [1.000] -34.4220 [1.000] -34.4024 [1.000] 13.9193 [1.000] 14.4251 [1.000] +[kpt 28 10 2] 14.7571 [1.000] 14.7734 [1.000] 15.5576 [1.000] 15.6357 [1.000] 17.3766 [1.000] +[kpt 28 10 3] 17.4208 [1.000] 18.1332 [1.000] 18.5171 [1.000] 20.5279 [0.000] 23.2144 [0.000] +[kpt 28 10 4] 25.8953 [0.000] 29.0787 [0.000] 29.2056 [0.000] 32.5694 [0.000] ------------ SPIN DOWN -------------- -[kpt 28 10 0] -68.9895 [1.000] -66.8755 [1.000] -35.0917 [1.000] -35.0911 [1.000] -35.0586 [1.000] -[kpt 28 10 1] -33.0268 [1.000] -33.0245 [1.000] -33.0044 [1.000] 14.6314 [1.000] 15.2684 [1.000] -[kpt 28 10 2] 15.6997 [1.000] 15.7174 [1.000] 16.4486 [1.000] 16.6022 [1.000] 18.7224 [0.000] -[kpt 28 10 3] 18.8044 [0.000] 19.6712 [0.000] 20.0708 [0.000] 21.4719 [0.000] 23.9681 [0.000] -[kpt 28 10 4] 26.6362 [0.000] 29.6315 [0.000] 29.7921 [0.000] 33.0297 [0.000] +[kpt 28 10 0] -68.9819 [1.000] -66.4274 [1.000] -35.0802 [1.000] -35.0797 [1.000] -35.0484 [1.000] +[kpt 28 10 1] -32.5976 [1.000] -32.5957 [1.000] -32.5739 [1.000] 14.6575 [1.000] 15.3757 [1.000] +[kpt 28 10 2] 15.7313 [1.000] 15.7412 [1.000] 16.5858 [1.000] 16.7281 [1.000] 18.9024 [0.000] +[kpt 28 10 3] 18.9496 [0.000] 19.9867 [0.000] 20.4193 [0.000] 21.6576 [0.000] 24.1137 [0.000] +[kpt 28 10 4] 26.7657 [0.000] 29.7116 [0.000] 29.8883 [0.000] 33.0962 [0.000] @@ -3763,19 +3763,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 29]: 0.250000 0.375000 0 ------------- SPIN UP --------------- -[kpt 29 10 0] -70.2387 [1.000] -68.4456 [1.000] -36.3185 [1.000] -36.3075 [1.000] -36.2739 [1.000] -[kpt 29 10 1] -34.5608 [1.000] -34.5533 [1.000] -34.5343 [1.000] 14.0275 [1.000] 14.4336 [1.000] -[kpt 29 10 2] 14.8322 [1.000] 14.9305 [1.000] 15.8249 [1.000] 16.3220 [1.000] 17.2832 [1.000] -[kpt 29 10 3] 17.4508 [1.000] 18.1171 [1.000] 18.5381 [1.031] 21.8242 [0.000] 21.8484 [0.000] -[kpt 29 10 4] 27.0398 [0.000] 27.1082 [0.000] 30.7313 [0.000] 30.8561 [0.000] +[kpt 29 10 0] -70.5663 [1.000] -68.3038 [1.000] -36.6323 [1.000] -36.6216 [1.000] -36.5906 [1.000] +[kpt 29 10 1] -34.4312 [1.000] -34.4227 [1.000] -34.4025 [1.000] 13.8911 [1.000] 14.3580 [1.000] +[kpt 29 10 2] 14.6746 [1.000] 14.7758 [1.000] 15.6944 [1.000] 16.3585 [1.000] 17.0427 [1.000] +[kpt 29 10 3] 17.3356 [1.000] 18.1639 [1.000] 18.6257 [0.998] 21.7924 [0.000] 21.8212 [0.000] +[kpt 29 10 4] 26.9942 [0.000] 27.0851 [0.000] 30.6869 [0.000] 30.8383 [0.000] ------------ SPIN DOWN -------------- -[kpt 29 10 0] -68.9887 [1.000] -66.8746 [1.000] -35.1022 [1.000] -35.0907 [1.000] -35.0564 [1.000] -[kpt 29 10 1] -33.0340 [1.000] -33.0254 [1.000] -33.0046 [1.000] 14.7096 [1.000] 15.1890 [1.000] -[kpt 29 10 2] 15.6086 [1.000] 15.7148 [1.000] 16.6200 [1.000] 17.0180 [1.000] 18.5944 [-0.026] -[kpt 29 10 3] 18.6943 [0.000] 19.7192 [0.000] 20.2291 [0.000] 22.6319 [0.000] 22.6523 [0.000] -[kpt 29 10 4] 27.6866 [0.000] 27.7498 [0.000] 31.1856 [0.000] 31.3422 [0.000] +[kpt 29 10 0] -68.9811 [1.000] -66.4265 [1.000] -35.0906 [1.000] -35.0792 [1.000] -35.0464 [1.000] +[kpt 29 10 1] -32.6056 [1.000] -32.5962 [1.000] -32.5740 [1.000] 14.7312 [1.000] 15.3169 [1.000] +[kpt 29 10 2] 15.6328 [1.000] 15.7464 [1.000] 16.7386 [1.000] 17.1910 [1.000] 18.6869 [0.709] +[kpt 29 10 3] 18.8642 [0.000] 20.0394 [0.000] 20.5973 [0.000] 22.7911 [0.000] 22.8222 [0.000] +[kpt 29 10 4] 27.7790 [0.000] 27.8849 [0.000] 31.2472 [0.000] 31.4264 [0.000] @@ -3785,19 +3785,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 30]: 0.250000 0.500000 0 ------------- SPIN UP --------------- -[kpt 30 10 0] -70.2380 [1.000] -68.4447 [1.000] -36.3177 [1.000] -36.3177 [1.000] -36.2718 [1.000] -[kpt 30 10 1] -34.5600 [1.000] -34.5599 [1.000] -34.5365 [1.000] 13.9535 [1.000] 14.3682 [1.000] -[kpt 30 10 2] 14.8145 [1.000] 14.8145 [1.000] 16.5196 [1.000] 16.5196 [1.000] 17.0325 [1.000] -[kpt 30 10 3] 17.3610 [1.000] 18.2148 [1.000] 18.5818 [-0.048] 22.4020 [0.000] 22.4021 [0.000] -[kpt 30 10 4] 25.8446 [0.000] 26.0167 [0.000] 32.0347 [0.000] 32.2009 [0.000] +[kpt 30 10 0] -70.5656 [1.000] -68.3030 [1.000] -36.6315 [1.000] -36.6315 [1.000] -36.5888 [1.000] +[kpt 30 10 1] -34.4303 [1.000] -34.4302 [1.000] -34.4039 [1.000] 13.8155 [1.000] 14.2919 [1.000] +[kpt 30 10 2] 14.6625 [1.000] 14.6625 [1.000] 16.5400 [1.000] 16.5400 [1.000] 16.6995 [1.000] +[kpt 30 10 3] 17.1764 [1.000] 18.2643 [1.000] 18.6906 [0.571] 22.3724 [0.000] 22.3724 [0.000] +[kpt 30 10 4] 25.7827 [0.000] 26.0042 [0.000] 32.0104 [0.000] 32.1569 [0.000] ------------ SPIN DOWN -------------- -[kpt 30 10 0] -68.9878 [1.000] -66.8738 [1.000] -35.1014 [1.000] -35.1014 [1.000] -35.0543 [1.000] -[kpt 30 10 1] -33.0330 [1.000] -33.0330 [1.000] -33.0064 [1.000] 14.6520 [1.000] 15.1493 [1.000] -[kpt 30 10 2] 15.5880 [1.000] 15.5880 [1.000] 17.1850 [1.000] 17.1851 [1.000] 18.4366 [1.000] -[kpt 30 10 3] 18.6525 [0.000] 19.8365 [0.000] 23.0954 [0.000] 23.0969 [0.000] 26.5605 [0.000] -[kpt 30 10 4] 26.7470 [0.000] 32.1306 [0.000] 32.4665 [0.000] 33.2246 [0.000] +[kpt 30 10 0] -68.9803 [1.000] -66.4257 [1.000] -35.0897 [1.000] -35.0897 [1.000] -35.0445 [1.000] +[kpt 30 10 1] -32.6046 [1.000] -32.6046 [1.000] -32.5752 [1.000] 14.6734 [1.000] 15.2841 [1.000] +[kpt 30 10 2] 15.6212 [1.000] 15.6213 [1.000] 17.3478 [1.000] 17.3479 [1.000] 18.5028 [1.000] +[kpt 30 10 3] 18.7913 [0.000] 20.1610 [0.000] 20.7599 [0.000] 23.2343 [0.000] 23.2344 [0.000] +[kpt 30 10 4] 26.6539 [0.000] 26.9158 [0.000] 32.5332 [0.000] 32.6815 [0.000] @@ -3807,19 +3807,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 31]: 0.375000 0.375000 0 ------------- SPIN UP --------------- -[kpt 31 10 0] -70.2376 [1.000] -68.4444 [1.000] -36.3047 [1.000] -36.2987 [1.000] -36.2987 [1.000] -[kpt 31 10 1] -34.5586 [1.000] -34.5586 [1.000] -34.5523 [1.000] 14.4065 [1.000] 14.7600 [1.000] -[kpt 31 10 2] 14.7600 [1.000] 15.2983 [1.000] 15.4905 [1.000] 15.4905 [1.000] 17.3561 [1.000] -[kpt 31 10 3] 17.3561 [1.000] 18.3949 [1.000] 18.3949 [1.000] 21.8581 [0.000] 25.2417 [0.000] -[kpt 31 10 4] 25.2417 [0.000] 27.6705 [0.000] 29.9623 [0.000] 29.9623 [0.000] +[kpt 31 10 0] -70.5653 [1.000] -68.3027 [1.000] -36.6192 [1.000] -36.6146 [1.000] -36.6146 [1.000] +[kpt 31 10 1] -34.4269 [1.000] -34.4269 [1.000] -34.4218 [1.000] 14.2477 [1.000] 14.5919 [1.000] +[kpt 31 10 2] 14.5919 [1.000] 15.3299 [1.000] 15.4009 [1.000] 15.4009 [1.000] 17.1829 [1.000] +[kpt 31 10 3] 17.1829 [1.000] 18.4729 [1.000] 18.4729 [1.000] 21.8210 [0.000] 25.2109 [0.000] +[kpt 31 10 4] 25.2109 [0.000] 27.6308 [0.000] 29.9354 [0.000] 29.9355 [0.000] ------------ SPIN DOWN -------------- -[kpt 31 10 0] -68.9876 [1.000] -66.8734 [1.000] -35.0879 [1.000] -35.0823 [1.000] -35.0823 [1.000] -[kpt 31 10 1] -33.0304 [1.000] -33.0304 [1.000] -33.0244 [1.000] 15.0796 [1.000] 15.5070 [1.000] -[kpt 31 10 2] 15.5070 [1.000] 15.9061 [1.000] 16.3588 [1.000] 16.3588 [1.000] 18.6511 [0.000] -[kpt 31 10 3] 18.6511 [0.000] 20.0791 [0.000] 20.0792 [0.000] 22.6819 [0.000] 25.8940 [0.000] -[kpt 31 10 4] 25.8941 [0.000] 28.2324 [0.000] 30.4783 [0.000] 30.4784 [0.000] +[kpt 31 10 0] -68.9800 [1.000] -66.4253 [1.000] -35.0767 [1.000] -35.0720 [1.000] -35.0720 [1.000] +[kpt 31 10 1] -32.6004 [1.000] -32.6004 [1.000] -32.5953 [1.000] 15.0857 [1.000] 15.5173 [1.000] +[kpt 31 10 2] 15.5173 [1.000] 16.0645 [1.000] 16.5196 [1.000] 16.5196 [1.000] 18.7837 [0.000] +[kpt 31 10 3] 18.7838 [0.000] 20.4389 [0.000] 20.4389 [0.000] 22.8388 [0.000] 26.0140 [0.000] +[kpt 31 10 4] 26.0140 [0.000] 28.3226 [0.000] 30.5657 [0.000] 30.5658 [0.000] @@ -3829,19 +3829,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 32]: 0.375000 0.375000 0 ------------- SPIN UP --------------- -[kpt 32 10 0] -70.2369 [1.000] -68.4437 [1.000] -36.3105 [1.000] -36.3008 [1.000] -36.2946 [1.000] -[kpt 32 10 1] -34.5653 [1.000] -34.5613 [1.000] -34.5547 [1.000] 14.3986 [1.000] 14.6984 [1.000] -[kpt 32 10 2] 14.7353 [1.000] 15.3923 [1.000] 15.3994 [1.000] 15.9688 [1.000] 17.1622 [1.000] -[kpt 32 10 3] 17.3003 [1.000] 18.3886 [1.000] 18.5406 [1.006] 23.3822 [0.000] 23.4412 [0.000] -[kpt 32 10 4] 27.3937 [0.000] 27.5970 [0.000] 28.4840 [0.000] 28.7164 [0.000] +[kpt 32 10 0] -70.5645 [1.000] -68.3019 [1.000] -36.6257 [1.000] -36.6160 [1.000] -36.6112 [1.000] +[kpt 32 10 1] -34.4343 [1.000] -34.4289 [1.000] -34.4236 [1.000] 14.2373 [1.000] 14.5243 [1.000] +[kpt 32 10 2] 14.5835 [1.000] 15.3303 [1.000] 15.3513 [1.000] 16.0207 [1.000] 16.8864 [1.000] +[kpt 32 10 3] 17.1112 [1.000] 18.4692 [1.000] 18.6375 [0.995] 23.3405 [0.000] 23.4142 [0.000] +[kpt 32 10 4] 27.3354 [0.000] 27.5961 [0.000] 28.4214 [0.000] 28.7070 [0.000] ------------ SPIN DOWN -------------- -[kpt 32 10 0] -68.9867 [1.000] -66.8726 [1.000] -35.0945 [1.000] -35.0841 [1.000] -35.0784 [1.000] -[kpt 32 10 1] -33.0380 [1.000] -33.0329 [1.000] -33.0266 [1.000] 15.0915 [1.000] 15.4279 [1.000] -[kpt 32 10 2] 15.4872 [1.000] 16.0692 [1.000] 16.2618 [1.000] 16.6987 [1.000] 18.5235 [1.030] -[kpt 32 10 3] 18.6120 [0.005] 20.0868 [0.000] 20.2815 [0.000] 24.1016 [0.000] 24.1574 [0.000] -[kpt 32 10 4] 27.9647 [0.000] 28.1970 [0.000] 28.9778 [0.000] 29.2621 [0.000] +[kpt 32 10 0] -68.9791 [1.000] -66.4245 [1.000] -35.0838 [1.000] -35.0734 [1.000] -35.0686 [1.000] +[kpt 32 10 1] -32.6086 [1.000] -32.6023 [1.000] -32.5969 [1.000] 15.1010 [1.000] 15.4307 [1.000] +[kpt 32 10 2] 15.5123 [1.000] 16.2086 [1.000] 16.4350 [1.000] 16.9014 [1.000] 18.6081 [1.000] +[kpt 32 10 3] 18.7400 [0.002] 20.4497 [0.000] 20.6651 [0.000] 24.2299 [0.000] 24.2980 [0.000] +[kpt 32 10 4] 28.0262 [0.000] 28.3414 [0.000] 29.0331 [0.000] 29.3767 [0.000] @@ -3851,19 +3851,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 33]: 0.375000 0.500000 0 ------------- SPIN UP --------------- -[kpt 33 10 0] -70.2361 [1.000] -68.4429 [1.000] -36.3073 [1.000] -36.3073 [1.000] -36.2938 [1.000] -[kpt 33 10 1] -34.5673 [1.000] -34.5672 [1.000] -34.5605 [1.000] 14.4514 [1.000] 14.7049 [1.000] -[kpt 33 10 2] 14.7049 [1.000] 15.2190 [1.000] 15.9035 [1.000] 15.9036 [1.000] 17.0453 [1.000] -[kpt 33 10 3] 17.2109 [1.000] 18.4734 [1.000] 18.5964 [-0.019] 24.5315 [0.000] 24.5316 [0.000] -[kpt 33 10 4] 26.2621 [0.000] 26.4708 [0.000] 29.4046 [0.000] 29.4403 [0.000] +[kpt 33 10 0] -70.5637 [1.000] -68.3010 [1.000] -36.6229 [1.000] -36.6229 [1.000] -36.6104 [1.000] +[kpt 33 10 1] -34.4357 [1.000] -34.4357 [1.000] -34.4280 [1.000] 14.2822 [1.000] 14.5315 [1.000] +[kpt 33 10 2] 14.5315 [1.000] 15.1927 [1.000] 15.9488 [1.000] 15.9489 [1.000] 16.7119 [1.000] +[kpt 33 10 3] 16.9665 [1.000] 18.5628 [1.000] 18.7054 [0.075] 24.4978 [0.000] 24.4979 [0.000] +[kpt 33 10 4] 26.1980 [0.000] 26.4645 [0.000] 29.3791 [0.000] 29.4168 [0.000] ------------ SPIN DOWN -------------- -[kpt 33 10 0] -68.9859 [1.000] -66.8717 [1.000] -35.0913 [1.000] -35.0913 [1.000] -35.0776 [1.000] -[kpt 33 10 1] -33.0397 [1.000] -33.0397 [1.000] -33.0319 [1.000] 15.1478 [1.000] 15.4253 [1.000] -[kpt 33 10 2] 15.4253 [1.000] 16.0076 [1.000] 16.6370 [1.000] 16.6371 [1.000] 18.4511 [1.000] -[kpt 33 10 3] 18.5588 [0.481] 20.1999 [0.000] 20.3770 [0.000] 25.1614 [0.000] 25.1615 [0.000] -[kpt 33 10 4] 26.8792 [0.000] 27.1223 [0.000] 29.9227 [0.000] 29.9610 [0.000] +[kpt 33 10 0] -68.9783 [1.000] -66.4236 [1.000] -35.0810 [1.000] -35.0810 [1.000] -35.0678 [1.000] +[kpt 33 10 1] -32.6099 [1.000] -32.6099 [1.000] -32.6013 [1.000] 15.1500 [1.000] 15.4304 [1.000] +[kpt 33 10 2] 15.4304 [1.000] 16.1851 [1.000] 16.8389 [1.000] 16.8389 [1.000] 18.5174 [1.000] +[kpt 33 10 3] 18.6611 [1.042] 20.5745 [0.000] 20.7778 [0.000] 25.2723 [0.000] 25.2724 [0.000] +[kpt 33 10 4] 26.9422 [0.000] 27.2752 [0.000] 30.0087 [0.000] 30.0510 [0.000] @@ -3873,27 +3873,27 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 34]: 0.500000 0.500000 0 ------------- SPIN UP --------------- -[kpt 34 10 0] -70.2352 [1.000] -68.4419 [1.000] -36.3029 [1.000] -36.3029 [1.000] -36.3029 [1.000] -[kpt 34 10 1] -34.5703 [1.000] -34.5703 [1.000] -34.5703 [1.000] 14.6630 [1.000] 14.6630 [1.000] -[kpt 34 10 2] 14.6630 [1.000] 15.6909 [1.000] 15.6910 [1.000] 15.6910 [1.000] 17.0506 [1.000] -[kpt 34 10 3] 17.0506 [1.000] 18.6025 [-0.003] 18.6025 [-0.003] 26.7108 [0.000] 26.7109 [0.000] -[kpt 34 10 4] 26.7110 [0.000] 27.0508 [0.000] 27.0508 [0.000] 27.0734 [0.000] +[kpt 34 10 0] -70.5630 [1.000] -68.3001 [1.000] -36.6194 [1.000] -36.6194 [1.000] -36.6194 [1.000] +[kpt 34 10 1] -34.4379 [1.000] -34.4379 [1.000] -34.4379 [1.000] 14.4781 [1.000] 14.4781 [1.000] +[kpt 34 10 2] 14.4781 [1.000] 15.7489 [1.000] 15.7489 [1.000] 15.7490 [1.000] 16.7170 [1.000] +[kpt 34 10 3] 16.7170 [1.000] 18.7115 [-0.022] 18.7115 [-0.022] 26.6343 [0.000] 26.6343 [0.000] +[kpt 34 10 4] 26.6344 [0.000] 27.0668 [0.000] 27.0670 [0.000] 27.0731 [0.000] ------------ SPIN DOWN -------------- -[kpt 34 10 0] -68.9849 [1.000] -66.8709 [1.000] -35.0871 [1.000] -35.0871 [1.000] -35.0871 [1.000] -[kpt 34 10 1] -33.0425 [1.000] -33.0425 [1.000] -33.0424 [1.000] 15.3578 [1.000] 15.3578 [1.000] -[kpt 34 10 2] 15.3578 [1.000] 16.4521 [1.000] 16.4521 [1.000] 16.4521 [1.000] 18.4571 [1.000] -[kpt 34 10 3] 18.4571 [1.000] 20.3841 [0.000] 20.3842 [0.000] 27.2451 [0.000] 27.2451 [0.000] -[kpt 34 10 4] 27.2453 [0.000] 27.6679 [0.000] 27.6680 [0.000] 27.6913 [0.000] +[kpt 34 10 0] -68.9773 [1.000] -66.4228 [1.000] -35.0773 [1.000] -35.0773 [1.000] -35.0773 [1.000] +[kpt 34 10 1] -32.6121 [1.000] -32.6121 [1.000] -32.6121 [1.000] 15.3511 [1.000] 15.3511 [1.000] +[kpt 34 10 2] 15.3511 [1.000] 16.6684 [1.000] 16.6684 [1.000] 16.6684 [1.000] 18.5235 [1.000] +[kpt 34 10 3] 18.5235 [1.000] 20.7853 [0.000] 20.7853 [0.000] 27.2800 [0.000] 27.2800 [0.000] +[kpt 34 10 4] 27.2801 [0.000] 27.8331 [0.000] 27.8332 [0.000] 27.8587 [0.000] Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 10/200 step time: 0.79 scf time: 11.40 secs RMS[dV]: 9.71e-02 ] + quench: [md: 0/100 scf: 10/200 step time: 1.25 scf time: 18.16 secs RMS[dV]: 4.78e-02 ] -average potential = 2.10e-16 +average potential = 3.33e-16 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -3907,35 +3907,35 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -Davidson converged in 2 steps +Davidson converged in 3 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 18.34622047 eV -@@ EIGENVALUE SUM = -16.043527 Ha +FERMI ENERGY = 18.29669167 eV +@@ EIGENVALUE SUM = -16.026380 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.234268 Ha -@@ VXC = -35.076623 Ha -@@ EXC = -29.150298 Ha -@@ TOTAL ENERGY = -250.342261 Ha -@@ estimated error = 1.10e+00 Ha -@@ TOTAL MAGNETIZATION = 3.23593562 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 3.26433357 Bohr mag/cell +@@ ELECTROSTATIC = -66.261708 Ha +@@ VXC = -35.108300 Ha +@@ EXC = -29.173586 Ha +@@ TOTAL ENERGY = -250.344166 Ha +@@ estimated error = 1.45e+00 Ha +@@ TOTAL MAGNETIZATION = 3.73377691 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 3.76779269 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 11/200 step time: 0.67 scf time: 12.07 secs RMS[dV]: 3.12e-01 ] + quench: [md: 0/100 scf: 11/200 step time: 1.09 scf time: 19.25 secs RMS[dV]: 3.59e-01 ] -average potential = 9.99e-16 +average potential = 1.57e-16 +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -Davidson converged in 2 steps -Davidson converged in 2 steps Davidson converged in 1 steps Davidson converged in 1 steps -Davidson converged in 2 steps Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps @@ -3943,30 +3943,29 @@ Davidson converged in 2 steps Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 3 steps -Davidson converged in 2 steps +Davidson converged in 1 steps Davidson converged in 2 steps Davidson converged in 1 steps -FERMI ENERGY = 18.37566292 eV -@@ EIGENVALUE SUM = -15.972891 Ha +FERMI ENERGY = 18.26610462 eV +@@ EIGENVALUE SUM = -15.992800 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.310148 Ha -@@ VXC = -35.089506 Ha -@@ EXC = -29.162196 Ha -@@ TOTAL ENERGY = -250.346521 Ha -@@ estimated error = 4.29e-02 Ha -@@ TOTAL MAGNETIZATION = 3.17381844 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 3.22186045 Bohr mag/cell +@@ ELECTROSTATIC = -66.295950 Ha +@@ VXC = -35.111213 Ha +@@ EXC = -29.176996 Ha +@@ TOTAL ENERGY = -250.345324 Ha +@@ estimated error = 1.15e-02 Ha +@@ TOTAL MAGNETIZATION = 3.64448596 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 3.70281240 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 12/200 step time: 0.57 scf time: 12.65 secs RMS[dV]: 5.56e-02 ] + quench: [md: 0/100 scf: 12/200 step time: 0.84 scf time: 20.09 secs RMS[dV]: 2.83e-02 ] -average potential = 1.09e-15 +average potential = -1.69e-16 Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -Davidson converged in 2 steps Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps @@ -3976,26 +3975,27 @@ Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -Davidson converged in 4 steps +Davidson converged in 1 steps +Davidson converged in 5 steps Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -FERMI ENERGY = 18.22763827 eV -@@ EIGENVALUE SUM = -15.984736 Ha +FERMI ENERGY = 18.16862432 eV +@@ EIGENVALUE SUM = -15.979643 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.311042 Ha -@@ VXC = -35.128748 Ha -@@ EXC = -29.188673 Ha -@@ TOTAL ENERGY = -250.346494 Ha -@@ estimated error = 1.23e-01 Ha -@@ TOTAL MAGNETIZATION = 3.87523078 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 3.98880574 Bohr mag/cell +@@ ELECTROSTATIC = -66.321768 Ha +@@ VXC = -35.146326 Ha +@@ EXC = -29.201553 Ha +@@ TOTAL ENERGY = -250.347430 Ha +@@ estimated error = 1.18e-02 Ha +@@ TOTAL MAGNETIZATION = 4.07726644 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 4.25041223 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 13/200 step time: 0.57 scf time: 13.21 secs RMS[dV]: 1.05e-01 ] + quench: [md: 0/100 scf: 13/200 step time: 0.86 scf time: 20.95 secs RMS[dV]: 3.33e-02 ] -average potential = 1.71e-15 +average potential = 3.29e-16 Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps @@ -4010,38 +4010,38 @@ Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps -Davidson converged in 4 steps +Davidson converged in 5 steps Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 18.19991335 eV -@@ EIGENVALUE SUM = -15.990616 Ha +FERMI ENERGY = 18.16294988 eV +@@ EIGENVALUE SUM = -15.986164 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.306994 Ha -@@ VXC = -35.133644 Ha -@@ EXC = -29.192198 Ha -@@ TOTAL ENERGY = -250.346956 Ha -@@ estimated error = 2.28e-05 Ha -@@ TOTAL MAGNETIZATION = 3.94792803 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.08706420 Bohr mag/cell +@@ ELECTROSTATIC = -66.314921 Ha +@@ VXC = -35.144906 Ha +@@ EXC = -29.200500 Ha +@@ TOTAL ENERGY = -250.347470 Ha +@@ estimated error = 1.43e-05 Ha +@@ TOTAL MAGNETIZATION = 4.06657931 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 4.24771395 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 14/200 step time: 1.04 scf time: 14.26 secs RMS[dV]: 9.62e-04 ] + quench: [md: 0/100 scf: 14/200 step time: 1.62 scf time: 22.57 secs RMS[dV]: 5.11e-04 ] -average potential = -1.27e-16 -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps +average potential = 2.53e-16 +Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 1 steps Davidson converged in 1 steps +Davidson converged in 2 steps +Davidson converged in 2 steps Davidson converged in 1 steps Davidson converged in 1 steps +Davidson converged in 2 steps Davidson converged in 1 steps Davidson converged in 1 steps -Davidson converged in 1 steps +Davidson converged in 2 steps Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps @@ -4049,20 +4049,20 @@ Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -FERMI ENERGY = 18.18354834 eV -@@ EIGENVALUE SUM = -15.985419 Ha +FERMI ENERGY = 18.16513098 eV +@@ EIGENVALUE SUM = -15.979570 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.314201 Ha -@@ VXC = -35.140226 Ha -@@ EXC = -29.197104 Ha -@@ TOTAL ENERGY = -250.347290 Ha -@@ estimated error = 1.29e-04 Ha -@@ TOTAL MAGNETIZATION = 4.01073537 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.17793494 Bohr mag/cell +@@ ELECTROSTATIC = -66.323114 Ha +@@ VXC = -35.150485 Ha +@@ EXC = -29.204680 Ha +@@ TOTAL ENERGY = -250.347670 Ha +@@ estimated error = 1.25e-04 Ha +@@ TOTAL MAGNETIZATION = 4.10035788 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 4.32012992 Bohr mag/cell Charge density mixing: Broyden WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 6 files = 5.6 Mb -WriteData: writing took 0.1 seconds, writing speed 92.492 Mbps +WriteData: total size of each of the 4 files = 8.5 Mb +WriteData: writing took 0.1 seconds, writing speed 73.184 Mbps WriteRestart: writing took 0.1 seconds @@ -4071,19 +4071,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 0 15 0] -69.9500 [1.000] -69.6567 [1.000] -36.0086 [1.000] -36.0086 [1.000] -36.0086 [1.000] -[kpt 0 15 1] -35.6184 [1.000] -35.6184 [1.000] -35.6184 [1.000] 9.6389 [1.000] 13.3498 [1.000] -[kpt 0 15 2] 13.3498 [1.000] 15.9152 [1.000] 15.9152 [1.000] 15.9152 [1.000] 17.1759 [1.000] -[kpt 0 15 3] 17.1759 [1.000] 18.3682 [0.000] 18.3682 [0.000] 18.3682 [0.000] 27.9549 [0.000] -[kpt 0 15 4] 27.9549 [0.000] 27.9549 [0.000] 33.7556 [0.000] 33.7556 [0.000] +[kpt 0 15 0] -69.9531 [1.000] -69.7178 [1.000] -36.0196 [1.000] -36.0196 [1.000] -36.0196 [1.000] +[kpt 0 15 1] -35.6693 [1.000] -35.6693 [1.000] -35.6693 [1.000] 9.6573 [1.000] 13.3444 [1.000] +[kpt 0 15 2] 13.3444 [1.000] 15.8914 [1.000] 15.8914 [1.000] 15.8914 [1.000] 17.1553 [1.000] +[kpt 0 15 3] 17.1553 [1.000] 18.3335 [0.000] 18.3335 [0.000] 18.3335 [0.000] 27.9688 [0.000] +[kpt 0 15 4] 27.9688 [0.000] 27.9688 [0.000] 33.7663 [0.000] 33.7663 [0.000] ------------ SPIN DOWN -------------- -[kpt 0 15 0] -67.3579 [1.000] -67.1965 [1.000] -33.5220 [1.000] -33.5220 [1.000] -33.5220 [1.000] -[kpt 0 15 1] -33.1906 [1.000] -33.1906 [1.000] -33.1906 [1.000] 9.8333 [1.000] 15.0600 [1.000] -[kpt 0 15 2] 15.0600 [1.000] 17.7079 [1.000] 17.7079 [1.000] 17.7079 [1.000] 19.7442 [0.000] -[kpt 0 15 3] 19.7442 [0.000] 20.4288 [0.000] 20.4288 [0.000] 20.4288 [0.000] 28.2424 [0.000] -[kpt 0 15 4] 28.2424 [0.000] 28.2424 [0.000] 34.8109 [0.000] 34.8110 [0.000] +[kpt 0 15 0] -67.2964 [1.000] -67.1406 [1.000] -33.4651 [1.000] -33.4651 [1.000] -33.4651 [1.000] +[kpt 0 15 1] -33.1353 [1.000] -33.1353 [1.000] -33.1353 [1.000] 9.8163 [1.000] 15.0758 [1.000] +[kpt 0 15 2] 15.0758 [1.000] 17.7527 [1.000] 17.7527 [1.000] 17.7527 [1.000] 19.7850 [0.000] +[kpt 0 15 3] 19.7850 [0.000] 20.4838 [0.000] 20.4838 [0.000] 20.4838 [0.000] 28.2306 [0.000] +[kpt 0 15 4] 28.2306 [0.000] 28.2306 [0.000] 34.8183 [0.000] 34.8183 [0.000] @@ -4093,19 +4093,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 1 15 0] -69.9469 [1.000] -69.6583 [1.000] -36.0097 [1.000] -35.9996 [1.000] -35.9996 [1.000] -[kpt 1 15 1] -35.6364 [1.000] -35.6261 [1.000] -35.6261 [1.000] 9.9615 [1.000] 13.4876 [1.000] -[kpt 1 15 2] 13.4883 [1.000] 15.9127 [1.000] 15.9127 [1.000] 16.0031 [1.000] 17.0285 [1.000] -[kpt 1 15 3] 17.2335 [1.000] 18.1017 [1.000] 18.1017 [1.000] 18.2712 [0.000] 26.0635 [0.000] -[kpt 1 15 4] 28.5635 [0.000] 28.5636 [0.000] 33.8416 [0.000] 34.9726 [0.000] +[kpt 1 15 0] -69.9495 [1.000] -69.7200 [1.000] -36.0197 [1.000] -36.0096 [1.000] -36.0096 [1.000] +[kpt 1 15 1] -35.6884 [1.000] -35.6781 [1.000] -35.6781 [1.000] 9.9799 [1.000] 13.4824 [1.000] +[kpt 1 15 2] 13.4825 [1.000] 15.8894 [1.000] 15.8894 [1.000] 15.9793 [1.000] 17.0084 [1.000] +[kpt 1 15 3] 17.2127 [1.000] 18.0683 [1.000] 18.0683 [1.000] 18.2365 [0.001] 26.0744 [0.000] +[kpt 1 15 4] 28.5758 [0.000] 28.5758 [0.000] 33.8526 [0.000] 34.9848 [0.000] ------------ SPIN DOWN -------------- -[kpt 1 15 0] -67.3519 [1.000] -67.2008 [1.000] -33.5206 [1.000] -33.5091 [1.000] -33.5091 [1.000] -[kpt 1 15 1] -33.2138 [1.000] -33.2020 [1.000] -33.2020 [1.000] 10.1583 [1.000] 15.1689 [1.000] -[kpt 1 15 2] 15.2224 [1.000] 17.6950 [1.000] 17.6950 [1.000] 17.8052 [1.000] 19.5554 [0.000] -[kpt 1 15 3] 19.8146 [0.000] 20.0843 [0.000] 20.0843 [0.000] 20.3190 [0.000] 26.6212 [0.000] -[kpt 1 15 4] 28.9315 [0.000] 28.9315 [0.000] 34.8706 [0.000] 35.8259 [0.000] +[kpt 1 15 0] -67.2902 [1.000] -67.1451 [1.000] -33.4636 [1.000] -33.4520 [1.000] -33.4520 [1.000] +[kpt 1 15 1] -33.1587 [1.000] -33.1469 [1.000] -33.1469 [1.000] 10.1414 [1.000] 15.1838 [1.000] +[kpt 1 15 2] 15.2388 [1.000] 17.7394 [1.000] 17.7394 [1.000] 17.8503 [1.000] 19.5949 [0.000] +[kpt 1 15 3] 19.8559 [0.000] 20.1359 [0.000] 20.1359 [0.000] 20.3736 [0.000] 26.6163 [0.000] +[kpt 1 15 4] 28.9234 [0.000] 28.9234 [0.000] 34.8773 [0.000] 35.8277 [0.000] @@ -4115,19 +4115,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 2 15 0] -69.9393 [1.000] -69.6623 [1.000] -36.0105 [1.000] -35.9760 [1.000] -35.9760 [1.000] -[kpt 2 15 1] -35.6817 [1.000] -35.6466 [1.000] -35.6466 [1.000] 10.8807 [1.000] 13.8021 [1.000] -[kpt 2 15 2] 13.8864 [1.000] 15.9353 [1.000] 15.9353 [1.000] 16.2546 [1.000] 16.6071 [1.000] -[kpt 2 15 3] 17.3962 [1.000] 17.4960 [1.000] 17.4960 [1.000] 17.9976 [1.000] 22.9582 [0.000] -[kpt 2 15 4] 30.1829 [0.000] 30.1829 [0.000] 34.1189 [0.000] 35.9734 [0.000] +[kpt 2 15 0] -69.9403 [1.000] -69.7256 [1.000] -36.0173 [1.000] -35.9829 [1.000] -35.9829 [1.000] +[kpt 2 15 1] -35.7368 [1.000] -35.7018 [1.000] -35.7018 [1.000] 10.8988 [1.000] 13.7984 [1.000] +[kpt 2 15 2] 13.8799 [1.000] 15.9134 [1.000] 15.9134 [1.000] 16.2312 [1.000] 16.5883 [1.000] +[kpt 2 15 3] 17.3753 [1.000] 17.4645 [1.000] 17.4645 [1.000] 17.9627 [1.000] 22.9645 [0.000] +[kpt 2 15 4] 30.1922 [0.000] 30.1922 [0.000] 34.1312 [0.000] 35.9859 [0.000] ------------ SPIN DOWN -------------- -[kpt 2 15 0] -67.3357 [1.000] -67.2130 [1.000] -33.5123 [1.000] -33.4730 [1.000] -33.4730 [1.000] -[kpt 2 15 1] -33.2746 [1.000] -33.2346 [1.000] -33.2346 [1.000] 11.0927 [1.000] 15.3439 [1.000] -[kpt 2 15 2] 15.6926 [1.000] 17.6945 [1.000] 17.6945 [1.000] 18.0848 [1.000] 19.0183 [0.000] -[kpt 2 15 3] 19.3461 [0.000] 19.3461 [0.000] 19.9970 [0.000] 20.0091 [0.000] 23.9051 [0.000] -[kpt 2 15 4] 30.6896 [0.000] 30.6896 [0.000] 35.0689 [0.000] 36.6786 [0.000] +[kpt 2 15 0] -67.2732 [1.000] -67.1581 [1.000] -33.4548 [1.000] -33.4154 [1.000] -33.4154 [1.000] +[kpt 2 15 1] -33.2202 [1.000] -33.1800 [1.000] -33.1800 [1.000] 11.0761 [1.000] 15.3546 [1.000] +[kpt 2 15 2] 15.7109 [1.000] 17.7378 [1.000] 17.7378 [1.000] 18.1310 [1.033] 19.0542 [0.000] +[kpt 2 15 3] 19.3922 [0.000] 19.3922 [0.000] 20.0391 [0.000] 20.0623 [0.000] 23.9112 [0.000] +[kpt 2 15 4] 30.6872 [0.000] 30.6872 [0.000] 35.0735 [0.000] 36.6748 [0.000] @@ -4137,19 +4137,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 3 15 0] -69.9315 [1.000] -69.6666 [1.000] -36.0079 [1.000] -35.9490 [1.000] -35.9490 [1.000] -[kpt 3 15 1] -35.7303 [1.000] -35.6706 [1.000] -35.6706 [1.000] 12.2104 [1.000] 13.9715 [1.000] -[kpt 3 15 2] 14.4915 [1.000] 15.9767 [1.000] 16.0512 [1.000] 16.0512 [1.000] 16.6326 [1.000] -[kpt 3 15 3] 16.8651 [1.000] 16.8651 [1.000] 17.5975 [1.000] 17.6944 [1.000] 20.2158 [0.000] -[kpt 3 15 4] 32.4597 [0.000] 32.4597 [0.000] 34.6444 [0.000] 36.6726 [0.000] +[kpt 3 15 0] -69.9306 [1.000] -69.7317 [1.000] -36.0093 [1.000] -35.9505 [1.000] -35.9505 [1.000] +[kpt 3 15 1] -35.7906 [1.000] -35.7311 [1.000] -35.7311 [1.000] 12.2270 [1.000] 13.9725 [1.000] +[kpt 3 15 2] 14.4842 [1.000] 15.9591 [1.000] 16.0330 [1.000] 16.0330 [1.000] 16.6114 [1.000] +[kpt 3 15 3] 16.8324 [1.000] 16.8324 [1.000] 17.5606 [1.000] 17.6755 [1.000] 20.2137 [0.000] +[kpt 3 15 4] 32.4668 [0.000] 32.4668 [0.000] 34.6588 [0.000] 36.6864 [0.000] ------------ SPIN DOWN -------------- -[kpt 3 15 0] -67.3151 [1.000] -67.2297 [1.000] -33.4888 [1.000] -33.4216 [1.000] -33.4216 [1.000] -[kpt 3 15 1] -33.3504 [1.000] -33.2825 [1.000] -33.2825 [1.000] 12.4964 [1.000] 15.1148 [1.000] -[kpt 3 15 2] 16.4174 [1.000] 17.7955 [1.000] 17.7955 [1.000] 18.2221 [-0.018] 18.5103 [0.000] -[kpt 3 15 3] 18.6194 [0.000] 18.6194 [0.000] 19.5533 [0.000] 20.2441 [0.000] 21.7473 [0.000] -[kpt 3 15 4] 33.0646 [0.000] 33.0646 [0.000] 35.4647 [0.000] 37.2424 [0.000] +[kpt 3 15 0] -67.2506 [1.000] -67.1768 [1.000] -33.4300 [1.000] -33.3625 [1.000] -33.3625 [1.000] +[kpt 3 15 1] -33.2976 [1.000] -33.2294 [1.000] -33.2294 [1.000] 12.4810 [1.000] 15.1151 [1.000] +[kpt 3 15 2] 16.4389 [1.000] 17.8379 [1.000] 17.8379 [1.000] 18.2530 [0.000] 18.5583 [0.000] +[kpt 3 15 3] 18.6619 [0.000] 18.6619 [0.000] 19.6043 [0.000] 20.2860 [0.000] 21.7691 [0.000] +[kpt 3 15 4] 33.0660 [0.000] 33.0660 [0.000] 35.4657 [0.000] 37.2332 [0.000] @@ -4159,19 +4159,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 4 15 0] -69.9281 [1.000] -69.6684 [1.000] -36.0053 [1.000] -35.9363 [1.000] -35.9363 [1.000] -[kpt 4 15 1] -35.7518 [1.000] -35.6821 [1.000] -35.6821 [1.000] 13.4341 [1.000] 13.5017 [1.000] -[kpt 4 15 2] 15.1348 [1.000] 15.3223 [1.000] 16.2487 [1.000] 16.2487 [1.000] 16.4694 [1.000] -[kpt 4 15 3] 16.4694 [1.000] 16.9899 [1.000] 17.2310 [1.000] 18.3535 [0.000] 18.5250 [0.000] -[kpt 4 15 4] 35.1265 [0.000] 35.1265 [0.000] 35.1376 [0.000] 35.1380 [0.000] +[kpt 4 15 0] -69.9264 [1.000] -69.7344 [1.000] -36.0030 [1.000] -35.9342 [1.000] -35.9342 [1.000] +[kpt 4 15 1] -35.8156 [1.000] -35.7462 [1.000] -35.7462 [1.000] 13.4528 [1.000] 13.5038 [1.000] +[kpt 4 15 2] 15.1468 [1.000] 15.2857 [1.000] 16.2520 [1.000] 16.2520 [1.000] 16.4161 [1.000] +[kpt 4 15 3] 16.4161 [1.000] 16.9918 [1.000] 17.1710 [1.000] 18.3637 [0.000] 18.4897 [0.000] +[kpt 4 15 4] 35.1338 [0.000] 35.1338 [0.000] 35.1432 [0.000] 35.1435 [0.000] ------------ SPIN DOWN -------------- -[kpt 4 15 0] -67.3034 [1.000] -67.2397 [1.000] -33.4611 [1.000] -33.3996 [1.000] -33.3822 [1.000] -[kpt 4 15 1] -33.3822 [1.000] -33.3204 [1.000] -33.3204 [1.000] 14.0389 [1.000] 14.0476 [1.000] -[kpt 4 15 2] 17.2882 [1.000] 17.3204 [1.000] 18.0590 [1.000] 18.0590 [1.000] 18.1196 [0.997] -[kpt 4 15 3] 18.1196 [0.997] 18.9913 [0.000] 19.0596 [0.000] 20.6414 [0.000] 20.6796 [0.000] -[kpt 4 15 4] 35.7734 [0.000] 35.7738 [0.000] 35.7741 [0.000] 35.7741 [0.000] +[kpt 4 15 0] -67.2363 [1.000] -67.1894 [1.000] -33.3973 [1.000] -33.3519 [1.000] -33.3179 [1.000] +[kpt 4 15 1] -33.3179 [1.000] -33.2724 [1.000] -33.2724 [1.000] 14.0289 [1.000] 14.0359 [1.000] +[kpt 4 15 2] 17.3186 [1.000] 17.3418 [1.000] 18.1078 [0.995] 18.1078 [0.995] 18.1542 [0.875] +[kpt 4 15 3] 18.1542 [0.875] 19.0488 [0.000] 19.1011 [0.000] 20.6836 [0.000] 20.7103 [0.000] +[kpt 4 15 4] 35.7755 [0.000] 35.7764 [0.000] 35.7771 [0.000] 35.7771 [0.000] @@ -4181,19 +4181,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 5 15 0] -69.9441 [1.000] -69.6596 [1.000] -36.0236 [1.000] -35.9915 [1.000] -35.9820 [1.000] -[kpt 5 15 1] -35.6635 [1.000] -35.6330 [1.000] -35.6203 [1.000] 10.2749 [1.000] 13.6048 [1.000] -[kpt 5 15 2] 13.6383 [1.000] 15.7443 [1.000] 15.8815 [1.000] 16.2524 [1.000] 17.0339 [1.000] -[kpt 5 15 3] 17.1913 [1.000] 17.6641 [1.000] 17.8410 [1.000] 18.4071 [0.000] 26.1690 [0.000] -[kpt 5 15 4] 27.0184 [0.000] 29.1132 [0.000] 34.4433 [0.000] 36.0960 [0.000] +[kpt 5 15 0] -69.9462 [1.000] -69.7218 [1.000] -36.0353 [1.000] -36.0005 [1.000] -35.9879 [1.000] +[kpt 5 15 1] -35.7195 [1.000] -35.6859 [1.000] -35.6706 [1.000] 10.2931 [1.000] 13.5990 [1.000] +[kpt 5 15 2] 13.6330 [1.000] 15.7210 [1.000] 15.8592 [1.000] 16.2297 [1.000] 17.0135 [1.000] +[kpt 5 15 3] 17.1706 [1.000] 17.6308 [1.000] 17.8090 [1.000] 18.3726 [0.000] 26.1794 [0.000] +[kpt 5 15 4] 27.0269 [0.000] 29.1244 [0.000] 34.4552 [0.000] 36.1101 [0.000] ------------ SPIN DOWN -------------- -[kpt 5 15 0] -67.3464 [1.000] -67.2047 [1.000] -33.5410 [1.000] -33.4972 [1.000] -33.4766 [1.000] -[kpt 5 15 1] -33.2571 [1.000] -33.2124 [1.000] -33.1907 [1.000] 10.4753 [1.000] 15.3237 [1.000] -[kpt 5 15 2] 15.3286 [1.000] 17.5034 [1.000] 17.6527 [1.000] 18.0795 [1.000] 19.5487 [0.000] -[kpt 5 15 3] 19.5675 [0.000] 19.7535 [0.000] 19.7609 [0.000] 20.4728 [0.000] 26.8064 [0.000] -[kpt 5 15 4] 27.6414 [0.000] 29.5312 [0.000] 35.3553 [0.000] 36.8098 [0.000] +[kpt 5 15 0] -67.2845 [1.000] -67.1492 [1.000] -33.4842 [1.000] -33.4399 [1.000] -33.4189 [1.000] +[kpt 5 15 1] -33.2028 [1.000] -33.1574 [1.000] -33.1354 [1.000] 10.4585 [1.000] 15.3386 [1.000] +[kpt 5 15 2] 15.3448 [1.000] 17.5468 [1.000] 17.6959 [1.000] 18.1256 [1.015] 19.5885 [0.000] +[kpt 5 15 3] 19.6159 [0.000] 19.8016 [0.000] 19.8018 [0.000] 20.5280 [0.000] 26.8039 [0.000] +[kpt 5 15 4] 27.6410 [0.000] 29.5252 [0.000] 35.3588 [0.000] 36.8084 [0.000] @@ -4203,19 +4203,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 6 15 0] -69.9373 [1.000] -69.6628 [1.000] -36.0329 [1.000] -35.9704 [1.000] -35.9649 [1.000] -[kpt 6 15 1] -35.7022 [1.000] -35.6509 [1.000] -35.6318 [1.000] 11.1599 [1.000] 13.8922 [1.000] -[kpt 6 15 2] 14.0263 [1.000] 15.6392 [1.000] 15.8228 [1.000] 16.6011 [1.000] 16.7843 [1.000] -[kpt 6 15 3] 17.0254 [1.000] 17.2853 [1.000] 17.3352 [1.000] 18.3055 [0.000] 23.3106 [0.000] -[kpt 6 15 4] 28.0735 [0.000] 30.6163 [0.000] 34.8322 [0.000] 36.7703 [0.000] +[kpt 6 15 0] -69.9379 [1.000] -69.7264 [1.000] -36.0440 [1.000] -35.9764 [1.000] -35.9651 [1.000] +[kpt 6 15 1] -35.7639 [1.000] -35.7069 [1.000] -35.6827 [1.000] 11.1776 [1.000] 13.8870 [1.000] +[kpt 6 15 2] 14.0209 [1.000] 15.6167 [1.000] 15.8037 [1.000] 16.5874 [1.000] 16.7640 [1.000] +[kpt 6 15 3] 16.9847 [1.000] 17.2552 [1.000] 17.3140 [1.000] 18.2712 [0.000] 23.3163 [0.000] +[kpt 6 15 4] 28.0801 [0.000] 30.6253 [0.000] 34.8453 [0.000] 36.7847 [0.000] ------------ SPIN DOWN -------------- -[kpt 6 15 0] -67.3315 [1.000] -67.2156 [1.000] -33.5502 [1.000] -33.4638 [1.000] -33.4316 [1.000] -[kpt 6 15 1] -33.3267 [1.000] -33.2421 [1.000] -33.2052 [1.000] 11.3825 [1.000] 15.4869 [1.000] -[kpt 6 15 2] 15.7619 [1.000] 17.3682 [1.000] 17.5710 [1.000] 18.4837 [0.000] 18.8028 [0.000] -[kpt 6 15 3] 19.1116 [0.000] 19.1904 [0.000] 19.9233 [0.000] 20.3527 [0.000] 24.2854 [0.000] -[kpt 6 15 4] 28.8276 [0.000] 31.1330 [0.000] 35.6413 [0.000] 37.2405 [0.000] +[kpt 6 15 0] -67.2688 [1.000] -67.1609 [1.000] -33.4934 [1.000] -33.4060 [1.000] -33.3715 [1.000] +[kpt 6 15 1] -33.2748 [1.000] -33.1877 [1.000] -33.1500 [1.000] 11.3662 [1.000] 15.4989 [1.000] +[kpt 6 15 2] 15.7790 [1.000] 17.4104 [1.000] 17.6112 [1.000] 18.5320 [0.000] 18.8460 [0.000] +[kpt 6 15 3] 19.1549 [0.000] 19.2286 [0.000] 19.9652 [0.000] 20.4073 [0.000] 24.2931 [0.000] +[kpt 6 15 4] 28.8318 [0.000] 31.1308 [0.000] 35.6416 [0.000] 37.2333 [0.000] @@ -4225,19 +4225,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 7 15 0] -69.9303 [1.000] -69.6662 [1.000] -36.0300 [1.000] -35.9647 [1.000] -35.9465 [1.000] -[kpt 7 15 1] -35.7231 [1.000] -35.6715 [1.000] -35.6562 [1.000] 12.4100 [1.000] 14.0366 [1.000] -[kpt 7 15 2] 14.5648 [1.000] 15.6658 [1.000] 15.6794 [1.000] 16.3593 [1.000] 16.5313 [1.000] -[kpt 7 15 3] 16.8219 [1.000] 17.0880 [1.000] 17.6497 [1.000] 17.9890 [1.000] 20.4905 [0.000] -[kpt 7 15 4] 29.8887 [0.000] 32.7928 [0.000] 34.2691 [0.000] 35.4186 [0.000] +[kpt 7 15 0] -69.9293 [1.000] -69.7314 [1.000] -36.0373 [1.000] -35.9653 [1.000] -35.9476 [1.000] +[kpt 7 15 1] -35.7843 [1.000] -35.7325 [1.000] -35.7107 [1.000] 12.4252 [1.000] 14.0358 [1.000] +[kpt 7 15 2] 14.5584 [1.000] 15.6509 [1.000] 15.6581 [1.000] 16.3403 [1.000] 16.5130 [1.000] +[kpt 7 15 3] 16.7901 [1.000] 17.0533 [1.000] 17.6304 [1.000] 17.9549 [1.000] 20.4888 [0.000] +[kpt 7 15 4] 29.8947 [0.000] 32.8000 [0.000] 34.2797 [0.000] 35.4334 [0.000] ------------ SPIN DOWN -------------- -[kpt 7 15 0] -67.3128 [1.000] -67.2303 [1.000] -33.5365 [1.000] -33.4307 [1.000] -33.4165 [1.000] -[kpt 7 15 1] -33.3511 [1.000] -33.2858 [1.000] -33.2432 [1.000] 12.7303 [1.000] 15.2266 [1.000] -[kpt 7 15 2] 16.3970 [1.000] 17.3884 [1.000] 17.4620 [1.000] 18.1069 [0.999] 18.6581 [0.000] -[kpt 7 15 3] 18.6958 [0.000] 18.9725 [0.000] 19.9880 [0.000] 20.1913 [0.000] 21.9741 [0.000] -[kpt 7 15 4] 30.6945 [0.000] 33.3903 [0.000] 34.9225 [0.000] 36.0821 [0.000] +[kpt 7 15 0] -67.2481 [1.000] -67.1776 [1.000] -33.4793 [1.000] -33.3700 [1.000] -33.3571 [1.000] +[kpt 7 15 1] -33.2999 [1.000] -33.2329 [1.000] -33.1885 [1.000] 12.7159 [1.000] 15.2289 [1.000] +[kpt 7 15 2] 16.4173 [1.000] 17.4297 [1.000] 17.4960 [1.000] 18.1491 [0.983] 18.7002 [0.000] +[kpt 7 15 3] 18.7328 [0.000] 19.0209 [0.000] 20.0407 [0.000] 20.2331 [0.000] 21.9957 [0.000] +[kpt 7 15 4] 30.7004 [0.000] 33.3912 [0.000] 34.9223 [0.000] 36.0782 [0.000] @@ -4247,19 +4247,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 8 15 0] -69.9273 [1.000] -69.6677 [1.000] -36.0230 [1.000] -35.9733 [1.000] -35.9355 [1.000] -[kpt 8 15 1] -35.7227 [1.000] -35.6812 [1.000] -35.6724 [1.000] 13.5275 [1.000] 13.5762 [1.000] -[kpt 8 15 2] 15.1100 [1.000] 15.2501 [1.000] 15.8757 [1.000] 15.9578 [1.000] 16.5296 [1.000] -[kpt 8 15 3] 16.6584 [1.000] 17.5019 [1.000] 17.6014 [1.000] 18.4487 [0.000] 18.5992 [0.000] -[kpt 8 15 4] 31.9639 [0.000] 31.9886 [0.000] 35.4001 [0.000] 35.4147 [0.000] +[kpt 8 15 0] -69.9256 [1.000] -69.7337 [1.000] -36.0249 [1.000] -35.9806 [1.000] -35.9334 [1.000] +[kpt 8 15 1] -35.7772 [1.000] -35.7454 [1.000] -35.7323 [1.000] 13.5414 [1.000] 13.5781 [1.000] +[kpt 8 15 2] 15.1176 [1.000] 15.2215 [1.000] 15.8648 [1.000] 15.9260 [1.000] 16.5214 [1.000] +[kpt 8 15 3] 16.6173 [1.000] 17.4819 [1.000] 17.5558 [1.000] 18.4568 [0.000] 18.5672 [0.000] +[kpt 8 15 4] 31.9740 [0.000] 31.9935 [0.000] 35.4057 [0.000] 35.4191 [0.000] ------------ SPIN DOWN -------------- -[kpt 8 15 0] -67.3026 [1.000] -67.2388 [1.000] -33.5038 [1.000] -33.4828 [1.000] -33.3812 [1.000] -[kpt 8 15 1] -33.3195 [1.000] -33.3080 [1.000] -33.2866 [1.000] 14.1899 [1.000] 14.1959 [1.000] -[kpt 8 15 2] 17.0650 [1.000] 17.0745 [1.000] 17.6131 [1.000] 17.6375 [1.000] 18.4862 [0.000] -[kpt 8 15 3] 18.5180 [0.000] 19.4802 [0.000] 19.5112 [0.000] 20.6651 [0.000] 20.7017 [0.000] -[kpt 8 15 4] 32.7441 [0.000] 32.7479 [0.000] 36.0383 [0.000] 36.0412 [0.000] +[kpt 8 15 0] -67.2354 [1.000] -67.1886 [1.000] -33.4437 [1.000] -33.4278 [1.000] -33.3170 [1.000] +[kpt 8 15 1] -33.2715 [1.000] -33.2511 [1.000] -33.2350 [1.000] 14.1817 [1.000] 14.1867 [1.000] +[kpt 8 15 2] 17.0921 [1.000] 17.0984 [1.000] 17.6569 [1.000] 17.6756 [1.000] 18.5296 [0.000] +[kpt 8 15 3] 18.5548 [0.000] 19.5344 [0.000] 19.5581 [0.000] 20.7066 [0.000] 20.7320 [0.000] +[kpt 8 15 4] 32.7485 [0.000] 32.7520 [0.000] 36.0401 [0.000] 36.0437 [0.000] @@ -4269,19 +4269,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 9 15 0] -69.9325 [1.000] -69.6640 [1.000] -36.0602 [1.000] -35.9742 [1.000] -35.9560 [1.000] -[kpt 9 15 1] -35.7137 [1.000] -35.6617 [1.000] -35.6245 [1.000] 11.9103 [1.000] 13.9686 [1.000] -[kpt 9 15 2] 14.5004 [1.000] 15.3477 [1.000] 15.7532 [1.000] 16.2851 [1.000] 16.9234 [1.000] -[kpt 9 15 3] 17.0097 [1.000] 17.1678 [1.000] 17.2469 [1.000] 18.5022 [0.000] 23.2725 [0.000] -[kpt 9 15 4] 25.9965 [0.000] 31.8600 [0.000] 33.8317 [0.000] 35.1554 [0.000] +[kpt 9 15 0] -69.9322 [1.000] -69.7285 [1.000] -36.0734 [1.000] -35.9731 [1.000] -35.9595 [1.000] +[kpt 9 15 1] -35.7766 [1.000] -35.7203 [1.000] -35.6732 [1.000] 11.9258 [1.000] 13.9625 [1.000] +[kpt 9 15 2] 14.4955 [1.000] 15.3256 [1.000] 15.7402 [1.000] 16.2668 [1.000] 16.8972 [1.000] +[kpt 9 15 3] 16.9852 [1.000] 17.1322 [1.000] 17.2257 [1.000] 18.4678 [0.000] 23.2798 [0.000] +[kpt 9 15 4] 25.9968 [0.000] 31.8682 [0.000] 33.8418 [0.000] 35.1698 [0.000] ------------ SPIN DOWN -------------- -[kpt 9 15 0] -67.3204 [1.000] -67.2226 [1.000] -33.5867 [1.000] -33.4380 [1.000] -33.4361 [1.000] -[kpt 9 15 1] -33.3458 [1.000] -33.2638 [1.000] -33.1911 [1.000] 12.1923 [1.000] 15.5702 [1.000] -[kpt 9 15 2] 16.1170 [1.000] 17.0338 [1.000] 17.3951 [1.000] 18.0254 [1.000] 18.7992 [0.000] -[kpt 9 15 3] 19.0612 [0.000] 19.4019 [0.000] 19.8287 [0.000] 20.5799 [0.000] 24.2603 [0.000] -[kpt 9 15 4] 27.0460 [0.000] 32.4057 [0.000] 34.4900 [0.000] 35.8370 [0.000] +[kpt 9 15 0] -67.2568 [1.000] -67.1688 [1.000] -33.5303 [1.000] -33.3796 [1.000] -33.3752 [1.000] +[kpt 9 15 1] -33.2948 [1.000] -33.2100 [1.000] -33.1356 [1.000] 12.1776 [1.000] 15.5861 [1.000] +[kpt 9 15 2] 16.1293 [1.000] 17.0742 [1.000] 17.4288 [1.000] 18.0673 [1.000] 18.8393 [0.000] +[kpt 9 15 3] 19.1099 [0.000] 19.4432 [0.000] 19.8702 [0.000] 20.6357 [0.000] 24.2683 [0.000] +[kpt 9 15 4] 27.0608 [0.000] 32.4044 [0.000] 34.4903 [0.000] 35.8331 [0.000] @@ -4291,19 +4291,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 10 15 0] -69.9275 [1.000] -69.6652 [1.000] -36.0701 [1.000] -36.0112 [1.000] -35.9404 [1.000] -[kpt 10 15 1] -35.6966 [1.000] -35.6738 [1.000] -35.6354 [1.000] 12.8313 [1.000] 13.8866 [1.000] -[kpt 10 15 2] 15.0917 [1.000] 15.2338 [1.000] 15.7147 [1.000] 15.8325 [1.000] 16.8108 [1.000] -[kpt 10 15 3] 17.0041 [1.000] 17.5125 [1.000] 17.6707 [1.000] 18.4195 [0.000] 20.9569 [0.000] -[kpt 10 15 4] 26.9324 [0.000] 31.1285 [0.000] 33.7727 [0.000] 35.5820 [0.000] +[kpt 10 15 0] -69.9262 [1.000] -69.7308 [1.000] -36.0827 [1.000] -36.0174 [1.000] -35.9403 [1.000] +[kpt 10 15 1] -35.7521 [1.000] -35.7360 [1.000] -35.6846 [1.000] 12.8403 [1.000] 13.8815 [1.000] +[kpt 10 15 2] 15.0876 [1.000] 15.2124 [1.000] 15.6939 [1.000] 15.8256 [1.000] 16.7868 [1.000] +[kpt 10 15 3] 16.9793 [1.000] 17.4926 [1.000] 17.6377 [1.000] 18.3854 [0.000] 20.9586 [0.000] +[kpt 10 15 4] 26.9333 [0.000] 31.1350 [0.000] 33.7801 [0.000] 35.5990 [0.000] ------------ SPIN DOWN -------------- -[kpt 10 15 0] -67.3071 [1.000] -67.2318 [1.000] -33.5968 [1.000] -33.5122 [1.000] -33.4027 [1.000] -[kpt 10 15 1] -33.2950 [1.000] -33.2920 [1.000] -33.2045 [1.000] 13.3239 [1.000] 15.2176 [1.000] -[kpt 10 15 2] 16.6881 [1.000] 16.8913 [1.000] 17.3216 [1.000] 17.3915 [1.000] 18.8485 [0.000] -[kpt 10 15 3] 19.2559 [0.000] 19.6305 [0.000] 20.0458 [0.000] 20.4822 [0.000] 22.2938 [0.000] -[kpt 10 15 4] 27.9816 [0.000] 31.9398 [0.000] 34.3560 [0.000] 36.1004 [0.000] +[kpt 10 15 0] -67.2416 [1.000] -67.1798 [1.000] -33.5404 [1.000] -33.4547 [1.000] -33.3425 [1.000] +[kpt 10 15 1] -33.2430 [1.000] -33.2377 [1.000] -33.1492 [1.000] 13.3139 [1.000] 15.2286 [1.000] +[kpt 10 15 2] 16.7003 [1.000] 16.9305 [1.000] 17.3455 [1.000] 17.4312 [1.000] 18.8887 [0.000] +[kpt 10 15 3] 19.2977 [0.000] 19.6817 [0.000] 20.0874 [0.000] 20.5373 [0.000] 22.3128 [0.000] +[kpt 10 15 4] 27.9963 [0.000] 31.9458 [0.000] 34.3559 [0.000] 36.0913 [0.000] @@ -4313,19 +4313,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 11 15 0] -69.9255 [1.000] -69.6658 [1.000] -36.0624 [1.000] -36.0399 [1.000] -35.9336 [1.000] -[kpt 11 15 1] -35.6792 [1.000] -35.6752 [1.000] -35.6524 [1.000] 13.5223 [1.000] 13.5264 [1.000] -[kpt 11 15 2] 15.3380 [1.000] 15.3646 [1.000] 15.5416 [1.000] 15.6768 [1.000] 16.9377 [1.000] -[kpt 11 15 3] 16.9550 [1.000] 18.0958 [1.000] 18.1325 [0.996] 18.6614 [0.000] 18.7636 [0.000] -[kpt 11 15 4] 28.8021 [0.000] 28.8160 [0.000] 36.2093 [0.000] 36.3796 [0.000] +[kpt 11 15 0] -69.9237 [1.000] -69.7318 [1.000] -36.0713 [1.000] -36.0528 [1.000] -35.9314 [1.000] +[kpt 11 15 1] -35.7434 [1.000] -35.7240 [1.000] -35.7053 [1.000] 13.5227 [1.000] 13.5258 [1.000] +[kpt 11 15 2] 15.3203 [1.000] 15.3401 [1.000] 15.5529 [1.000] 15.6537 [1.000] 16.9164 [1.000] +[kpt 11 15 3] 16.9298 [1.000] 18.0672 [1.000] 18.0944 [0.998] 18.6670 [0.000] 18.7415 [0.000] +[kpt 11 15 4] 28.8066 [0.000] 28.8182 [0.000] 36.2125 [0.000] 36.3963 [0.000] ------------ SPIN DOWN -------------- -[kpt 11 15 0] -67.3005 [1.000] -67.2367 [1.000] -33.5751 [1.000] -33.5678 [1.000] -33.3789 [1.000] -[kpt 11 15 1] -33.3171 [1.000] -33.2445 [1.000] -33.2371 [1.000] 14.4315 [1.000] 14.4345 [1.000] -[kpt 11 15 2] 16.9992 [1.000] 17.0071 [1.000] 17.1510 [1.000] 17.1568 [1.000] 19.0770 [0.000] -[kpt 11 15 3] 19.0877 [0.000] 20.1262 [0.000] 20.1379 [0.000] 20.6696 [0.000] 20.7027 [0.000] -[kpt 11 15 4] 29.7553 [0.000] 29.7559 [0.000] 36.7083 [0.000] 36.8011 [0.000] +[kpt 11 15 0] -67.2333 [1.000] -67.1865 [1.000] -33.5175 [1.000] -33.5121 [1.000] -33.3147 [1.000] +[kpt 11 15 1] -33.2691 [1.000] -33.1884 [1.000] -33.1829 [1.000] 14.4321 [1.000] 14.4340 [1.000] +[kpt 11 15 2] 17.0391 [1.000] 17.0452 [1.000] 17.1672 [1.000] 17.1708 [1.000] 19.1189 [0.000] +[kpt 11 15 3] 19.1284 [0.000] 20.1810 [0.000] 20.1899 [0.000] 20.7088 [0.000] 20.7317 [0.000] +[kpt 11 15 4] 29.7665 [0.000] 29.7667 [0.000] 36.6945 [0.000] 36.8023 [0.000] @@ -4335,19 +4335,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.000000 0.375000 0 ------------- SPIN UP --------------- -[kpt 12 15 0] -69.9247 [1.000] -69.6643 [1.000] -36.0973 [1.000] -36.0631 [1.000] -35.9342 [1.000] -[kpt 12 15 1] -35.6762 [1.000] -35.6638 [1.000] -35.6280 [1.000] 13.1344 [1.000] 13.5904 [1.000] -[kpt 12 15 2] 14.9717 [1.000] 15.2170 [1.000] 15.9057 [1.000] 16.7235 [1.000] 16.9771 [1.000] -[kpt 12 15 3] 17.2771 [1.000] 17.3317 [1.000] 18.1709 [0.917] 18.5986 [0.000] 20.5132 [0.000] -[kpt 12 15 4] 25.5895 [0.000] 28.4409 [0.000] 35.3354 [0.000] 35.7799 [0.000] +[kpt 12 15 0] -69.9231 [1.000] -69.7301 [1.000] -36.1118 [1.000] -36.0745 [1.000] -35.9327 [1.000] +[kpt 12 15 1] -35.7398 [1.000] -35.7141 [1.000] -35.6753 [1.000] 13.1346 [1.000] 13.5841 [1.000] +[kpt 12 15 2] 14.9507 [1.000] 15.1962 [1.000] 15.9009 [1.000] 16.7321 [1.000] 16.9475 [1.000] +[kpt 12 15 3] 17.2572 [1.000] 17.3089 [1.000] 18.1376 [1.051] 18.5643 [0.000] 20.5200 [0.000] +[kpt 12 15 4] 25.5845 [0.000] 28.4431 [0.000] 35.3421 [0.000] 35.7996 [0.000] ------------ SPIN DOWN -------------- -[kpt 12 15 0] -67.3011 [1.000] -67.2337 [1.000] -33.6324 [1.000] -33.5864 [1.000] -33.3857 [1.000] -[kpt 12 15 1] -33.3076 [1.000] -33.2393 [1.000] -33.1914 [1.000] 13.9767 [1.000] 14.8853 [1.000] -[kpt 12 15 2] 16.5942 [1.000] 16.8471 [1.000] 17.4190 [1.000] 17.6859 [1.000] 19.1746 [0.000] -[kpt 12 15 3] 19.5385 [0.000] 19.9389 [0.000] 20.1975 [0.000] 20.6885 [0.000] 21.7423 [0.000] -[kpt 12 15 4] 26.8606 [0.000] 29.4298 [0.000] 35.9103 [0.000] 36.1151 [0.000] +[kpt 12 15 0] -67.2345 [1.000] -67.1828 [1.000] -33.5762 [1.000] -33.5299 [1.000] -33.3235 [1.000] +[kpt 12 15 1] -33.2575 [1.000] -33.1841 [1.000] -33.1358 [1.000] 13.9767 [1.000] 14.8994 [1.000] +[kpt 12 15 2] 16.6321 [1.000] 16.8852 [1.000] 17.4250 [1.000] 17.6925 [1.000] 19.2159 [0.000] +[kpt 12 15 3] 19.5824 [0.000] 19.9815 [0.000] 20.2513 [0.000] 20.7447 [0.000] 21.7603 [0.000] +[kpt 12 15 4] 26.8833 [0.000] 29.4427 [0.000] 35.9094 [0.000] 36.0998 [0.000] @@ -4357,19 +4357,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.000000 0.375000 0 ------------- SPIN UP --------------- -[kpt 13 15 0] -69.9236 [1.000] -69.6639 [1.000] -36.0985 [1.000] -36.0930 [1.000] -35.9316 [1.000] -[kpt 13 15 1] -35.6773 [1.000] -35.6412 [1.000] -35.6355 [1.000] 13.3257 [1.000] 13.3471 [1.000] -[kpt 13 15 2] 14.9568 [1.000] 14.9626 [1.000] 16.5500 [1.000] 16.7091 [1.000] 17.1443 [1.000] -[kpt 13 15 3] 17.1975 [1.000] 18.4978 [0.000] 18.5065 [0.000] 18.7409 [0.000] 18.7943 [0.000] -[kpt 13 15 4] 26.4370 [0.000] 26.4380 [0.000] 36.2170 [0.000] 36.2237 [0.000] +[kpt 13 15 0] -69.9218 [1.000] -69.7299 [1.000] -36.1119 [1.000] -36.1075 [1.000] -35.9294 [1.000] +[kpt 13 15 1] -35.7415 [1.000] -35.6883 [1.000] -35.6838 [1.000] 13.3236 [1.000] 13.3396 [1.000] +[kpt 13 15 2] 14.9369 [1.000] 14.9412 [1.000] 16.5618 [1.000] 16.6801 [1.000] 17.1287 [1.000] +[kpt 13 15 3] 17.1676 [1.000] 18.4649 [0.000] 18.4714 [0.000] 18.7512 [0.000] 18.7893 [0.000] +[kpt 13 15 4] 26.4343 [0.000] 26.4353 [0.000] 36.2401 [0.000] 36.2451 [0.000] ------------ SPIN DOWN -------------- -[kpt 13 15 0] -67.2984 [1.000] -67.2346 [1.000] -33.6305 [1.000] -33.6289 [1.000] -33.3766 [1.000] -[kpt 13 15 1] -33.3148 [1.000] -33.2049 [1.000] -33.2032 [1.000] 14.4677 [1.000] 14.4795 [1.000] -[kpt 13 15 2] 16.5712 [1.000] 16.5729 [1.000] 17.9606 [1.000] 17.9684 [1.000] 19.4733 [0.000] -[kpt 13 15 3] 19.4767 [0.000] 20.4239 [0.000] 20.4571 [0.000] 20.5751 [0.000] 20.5779 [0.000] -[kpt 13 15 4] 27.6165 [0.000] 27.6230 [0.000] 36.3964 [0.000] 36.3983 [0.000] +[kpt 13 15 0] -67.2312 [1.000] -67.1843 [1.000] -33.5742 [1.000] -33.5730 [1.000] -33.3123 [1.000] +[kpt 13 15 1] -33.2668 [1.000] -33.1492 [1.000] -33.1479 [1.000] 14.4792 [1.000] 14.4879 [1.000] +[kpt 13 15 2] 16.6088 [1.000] 16.6101 [1.000] 17.9614 [1.000] 17.9666 [1.000] 19.5176 [0.000] +[kpt 13 15 3] 19.5185 [0.000] 20.4621 [0.000] 20.4852 [0.000] 20.6311 [0.000] 20.6332 [0.000] +[kpt 13 15 4] 27.6376 [0.000] 27.6417 [0.000] 36.3763 [0.000] 36.3776 [0.000] @@ -4379,19 +4379,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.000000 0.500000 0 ------------- SPIN UP --------------- -[kpt 14 15 0] -69.9228 [1.000] -69.6631 [1.000] -36.1128 [1.000] -36.1128 [1.000] -35.9308 [1.000] -[kpt 14 15 1] -35.6764 [1.000] -35.6292 [1.000] -35.6292 [1.000] 13.2328 [1.000] 13.2612 [1.000] -[kpt 14 15 2] 14.8213 [1.000] 14.8214 [1.000] 17.2000 [1.000] 17.2604 [1.000] 17.2665 [1.000] -[kpt 14 15 3] 17.4788 [1.000] 18.5886 [0.000] 18.5886 [0.000] 18.6389 [0.000] 18.6389 [0.000] -[kpt 14 15 4] 25.4986 [0.000] 25.5093 [0.000] 36.1451 [0.000] 36.1456 [0.000] +[kpt 14 15 0] -69.9211 [1.000] -69.7291 [1.000] -36.1277 [1.000] -36.1277 [1.000] -35.9286 [1.000] +[kpt 14 15 1] -35.7406 [1.000] -35.6760 [1.000] -35.6759 [1.000] 13.2304 [1.000] 13.2516 [1.000] +[kpt 14 15 2] 14.8008 [1.000] 14.8009 [1.000] 17.1854 [1.000] 17.2340 [1.000] 17.2683 [1.000] +[kpt 14 15 3] 17.4291 [1.000] 18.6046 [0.000] 18.6046 [0.000] 18.6089 [0.000] 18.6089 [0.000] +[kpt 14 15 4] 25.4942 [0.000] 25.5002 [0.000] 36.1686 [0.000] 36.1693 [0.000] ------------ SPIN DOWN -------------- -[kpt 14 15 0] -67.2975 [1.000] -67.2338 [1.000] -33.6512 [1.000] -33.6511 [1.000] -33.3756 [1.000] -[kpt 14 15 1] -33.3139 [1.000] -33.1914 [1.000] -33.1914 [1.000] 14.4391 [1.000] 14.4535 [1.000] -[kpt 14 15 2] 16.4199 [1.000] 16.4199 [1.000] 18.7370 [0.000] 18.7370 [0.000] 19.6017 [0.000] -[kpt 14 15 3] 19.6108 [0.000] 19.9774 [0.000] 20.0197 [0.000] 20.7338 [0.000] 20.7339 [0.000] -[kpt 14 15 4] 26.8307 [0.000] 26.8407 [0.000] 36.2470 [0.000] 36.2471 [0.000] +[kpt 14 15 0] -67.2304 [1.000] -67.1835 [1.000] -33.5952 [1.000] -33.5951 [1.000] -33.3114 [1.000] +[kpt 14 15 1] -33.2658 [1.000] -33.1358 [1.000] -33.1358 [1.000] 14.4540 [1.000] 14.4649 [1.000] +[kpt 14 15 2] 16.4569 [1.000] 16.4569 [1.000] 18.7189 [0.000] 18.7189 [0.000] 19.6476 [0.000] +[kpt 14 15 3] 19.6527 [0.000] 20.0271 [0.000] 20.0564 [0.000] 20.7903 [0.000] 20.7903 [0.000] +[kpt 14 15 4] 26.8574 [0.000] 26.8641 [0.000] 36.2241 [0.000] 36.2241 [0.000] @@ -4401,19 +4401,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 15 15 0] -69.9416 [1.000] -69.6606 [1.000] -36.0139 [1.000] -36.0139 [1.000] -35.9631 [1.000] -[kpt 15 15 1] -35.6815 [1.000] -35.6288 [1.000] -35.6288 [1.000] 10.5812 [1.000] 13.7527 [1.000] -[kpt 15 15 2] 13.7527 [1.000] 15.7032 [1.000] 15.7032 [1.000] 16.5038 [1.000] 17.1073 [1.000] -[kpt 15 15 3] 17.1073 [1.000] 17.1207 [1.000] 18.1426 [1.011] 18.1426 [1.011] 26.6990 [0.000] -[kpt 15 15 4] 26.6990 [0.000] 27.8133 [0.000] 36.2752 [0.000] 36.2752 [0.000] +[kpt 15 15 0] -69.9432 [1.000] -69.7233 [1.000] -36.0246 [1.000] -36.0246 [1.000] -35.9651 [1.000] +[kpt 15 15 1] -35.7415 [1.000] -35.6800 [1.000] -35.6800 [1.000] 10.5993 [1.000] 13.7471 [1.000] +[kpt 15 15 2] 13.7471 [1.000] 15.6808 [1.000] 15.6808 [1.000] 16.4863 [1.000] 17.0847 [1.000] +[kpt 15 15 3] 17.0866 [1.000] 17.0866 [1.000] 18.1096 [0.995] 18.1096 [0.995] 26.7080 [0.000] +[kpt 15 15 4] 26.7080 [0.000] 27.8208 [0.000] 36.2895 [0.000] 36.2895 [0.000] ------------ SPIN DOWN -------------- -[kpt 15 15 0] -67.3413 [1.000] -67.2081 [1.000] -33.5274 [1.000] -33.5274 [1.000] -33.4395 [1.000] -[kpt 15 15 1] -33.2932 [1.000] -33.2029 [1.000] -33.2029 [1.000] 10.7858 [1.000] 15.4551 [1.000] -[kpt 15 15 2] 15.4551 [1.000] 17.4527 [1.000] 17.4527 [1.000] 18.3573 [0.000] 18.8880 [0.000] -[kpt 15 15 3] 19.6419 [0.000] 19.6419 [0.000] 20.1427 [0.000] 20.1427 [0.000] 27.4095 [0.000] -[kpt 15 15 4] 27.4095 [0.000] 28.4140 [0.000] 36.9634 [0.000] 36.9636 [0.000] +[kpt 15 15 0] -67.2791 [1.000] -67.1529 [1.000] -33.4704 [1.000] -33.4704 [1.000] -33.3806 [1.000] +[kpt 15 15 1] -33.2400 [1.000] -33.1477 [1.000] -33.1477 [1.000] 10.7692 [1.000] 15.4706 [1.000] +[kpt 15 15 2] 15.4706 [1.000] 17.4951 [1.000] 17.4951 [1.000] 18.4045 [0.000] 18.9306 [0.000] +[kpt 15 15 3] 19.6823 [0.000] 19.6823 [0.000] 20.1945 [0.000] 20.1945 [0.000] 27.4104 [0.000] +[kpt 15 15 4] 27.4104 [0.000] 28.4139 [0.000] 36.9613 [0.000] 36.9617 [0.000] @@ -4423,19 +4423,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 16 15 0] -69.9355 [1.000] -69.6631 [1.000] -36.0334 [1.000] -35.9884 [1.000] -35.9567 [1.000] -[kpt 16 15 1] -35.7057 [1.000] -35.6512 [1.000] -35.6332 [1.000] 11.4398 [1.000] 14.0749 [1.000] -[kpt 16 15 2] 14.0793 [1.000] 15.5547 [1.000] 15.5922 [1.000] 16.4066 [1.000] 16.8871 [1.000] -[kpt 16 15 3] 16.9939 [1.000] 17.2920 [1.000] 17.5647 [1.000] 18.1928 [0.171] 23.7036 [0.000] -[kpt 16 15 4] 28.0534 [0.000] 28.7634 [0.000] 36.4788 [0.000] 36.8439 [0.000] +[kpt 16 15 0] -69.9358 [1.000] -69.7270 [1.000] -36.0444 [1.000] -35.9958 [1.000] -35.9549 [1.000] +[kpt 16 15 1] -35.7693 [1.000] -35.7057 [1.000] -35.6841 [1.000] 11.4571 [1.000] 14.0684 [1.000] +[kpt 16 15 2] 14.0748 [1.000] 15.5330 [1.000] 15.5723 [1.000] 16.3918 [1.000] 16.8661 [1.000] +[kpt 16 15 3] 16.9571 [1.000] 17.2708 [1.000] 17.5339 [1.000] 18.1598 [0.701] 23.7084 [0.000] +[kpt 16 15 4] 28.0603 [0.000] 28.7700 [0.000] 36.4949 [0.000] 36.8622 [0.000] ------------ SPIN DOWN -------------- -[kpt 16 15 0] -67.3276 [1.000] -67.2178 [1.000] -33.5507 [1.000] -33.4891 [1.000] -33.4070 [1.000] -[kpt 16 15 1] -33.3458 [1.000] -33.2376 [1.000] -33.2067 [1.000] 11.6706 [1.000] 15.6524 [1.000] -[kpt 16 15 2] 15.8234 [1.000] 17.2579 [1.000] 17.3270 [1.000] 18.1271 [0.995] 18.8353 [0.000] -[kpt 16 15 3] 19.3146 [0.000] 19.4748 [0.000] 19.8662 [0.000] 20.2191 [0.000] 24.7145 [0.000] -[kpt 16 15 4] 28.8732 [0.000] 29.4353 [0.000] 36.9440 [0.000] 37.4606 [0.000] +[kpt 16 15 0] -67.2646 [1.000] -67.1634 [1.000] -33.4939 [1.000] -33.4317 [1.000] -33.3431 [1.000] +[kpt 16 15 1] -33.2977 [1.000] -33.1829 [1.000] -33.1515 [1.000] 11.6547 [1.000] 15.6644 [1.000] +[kpt 16 15 2] 15.8408 [1.000] 17.2986 [1.000] 17.3663 [1.000] 18.1671 [0.424] 18.8822 [0.000] +[kpt 16 15 3] 19.3540 [0.000] 19.5215 [0.000] 19.9080 [0.000] 20.2713 [0.000] 24.7247 [0.000] +[kpt 16 15 4] 28.8789 [0.000] 29.4374 [0.000] 36.9371 [0.000] 37.4571 [0.000] @@ -4445,19 +4445,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 17 15 0] -69.9292 [1.000] -69.6657 [1.000] -36.0384 [1.000] -35.9731 [1.000] -35.9588 [1.000] -[kpt 17 15 1] -35.7107 [1.000] -35.6777 [1.000] -35.6482 [1.000] 12.6266 [1.000] 14.1941 [1.000] -[kpt 17 15 2] 14.5396 [1.000] 15.3968 [1.000] 15.6180 [1.000] 15.9912 [1.000] 16.6605 [1.000] -[kpt 17 15 3] 17.0107 [1.000] 17.3787 [1.000] 17.7167 [1.000] 17.9815 [1.000] 20.8571 [0.000] -[kpt 17 15 4] 29.8498 [0.000] 30.4399 [0.000] 34.0450 [0.000] 35.0359 [0.000] +[kpt 17 15 0] -69.9281 [1.000] -69.7311 [1.000] -36.0470 [1.000] -35.9765 [1.000] -35.9606 [1.000] +[kpt 17 15 1] -35.7689 [1.000] -35.7379 [1.000] -35.7017 [1.000] 12.6407 [1.000] 14.1932 [1.000] +[kpt 17 15 2] 14.5318 [1.000] 15.3810 [1.000] 15.5977 [1.000] 15.9716 [1.000] 16.6393 [1.000] +[kpt 17 15 3] 16.9800 [1.000] 17.3516 [1.000] 17.6947 [1.000] 17.9488 [1.000] 20.8545 [0.000] +[kpt 17 15 4] 29.8564 [0.000] 30.4463 [0.000] 34.0565 [0.000] 35.0454 [0.000] ------------ SPIN DOWN -------------- -[kpt 17 15 0] -67.3107 [1.000] -67.2307 [1.000] -33.5498 [1.000] -33.4571 [1.000] -33.4344 [1.000] -[kpt 17 15 1] -33.3195 [1.000] -33.2887 [1.000] -33.2309 [1.000] 12.9714 [1.000] 15.3772 [1.000] -[kpt 17 15 2] 16.3421 [1.000] 17.1509 [1.000] 17.2614 [1.000] 17.7024 [1.000] 18.8971 [0.000] -[kpt 17 15 3] 18.9141 [0.000] 19.3626 [0.000] 20.0209 [0.000] 20.1616 [0.000] 22.3144 [0.000] -[kpt 17 15 4] 30.7090 [0.000] 31.1306 [0.000] 34.6965 [0.000] 35.6202 [0.000] +[kpt 17 15 0] -67.2457 [1.000] -67.1782 [1.000] -33.4928 [1.000] -33.3986 [1.000] -33.3755 [1.000] +[kpt 17 15 1] -33.2660 [1.000] -33.2355 [1.000] -33.1761 [1.000] 12.9578 [1.000] 15.3807 [1.000] +[kpt 17 15 2] 16.3630 [1.000] 17.1849 [1.000] 17.3003 [1.000] 17.7403 [1.000] 18.9393 [0.000] +[kpt 17 15 3] 18.9546 [0.000] 19.4113 [0.000] 20.0716 [0.000] 20.2032 [0.000] 22.3379 [0.000] +[kpt 17 15 4] 30.7163 [0.000] 31.1330 [0.000] 34.6960 [0.000] 35.6175 [0.000] @@ -4467,19 +4467,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 18]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 18 15 0] -69.9266 [1.000] -69.6669 [1.000] -36.0341 [1.000] -35.9889 [1.000] -35.9447 [1.000] -[kpt 18 15 1] -35.7052 [1.000] -35.6905 [1.000] -35.6593 [1.000] 13.6700 [1.000] 13.7014 [1.000] -[kpt 18 15 2] 14.9928 [1.000] 15.0715 [1.000] 15.8211 [1.000] 15.8289 [1.000] 16.6217 [1.000] -[kpt 18 15 3] 16.7260 [1.000] 17.5924 [1.000] 17.7102 [1.000] 18.7623 [0.000] 18.8601 [0.000] -[kpt 18 15 4] 31.8424 [0.000] 31.8795 [0.000] 32.5421 [0.000] 32.5499 [0.000] +[kpt 18 15 0] -69.9248 [1.000] -69.7329 [1.000] -36.0382 [1.000] -35.9993 [1.000] -35.9425 [1.000] +[kpt 18 15 1] -35.7565 [1.000] -35.7547 [1.000] -35.7171 [1.000] 13.6802 [1.000] 13.7038 [1.000] +[kpt 18 15 2] 14.9922 [1.000] 15.0501 [1.000] 15.8023 [1.000] 15.8087 [1.000] 16.6089 [1.000] +[kpt 18 15 3] 16.6863 [1.000] 17.5798 [1.000] 17.6662 [1.000] 18.7608 [0.000] 18.8330 [0.000] +[kpt 18 15 4] 31.8546 [0.000] 31.8839 [0.000] 32.5505 [0.000] 32.5564 [0.000] ------------ SPIN DOWN -------------- -[kpt 18 15 0] -67.3017 [1.000] -67.2380 [1.000] -33.5252 [1.000] -33.5084 [1.000] -33.3917 [1.000] -[kpt 18 15 1] -33.3300 [1.000] -33.2800 [1.000] -33.2630 [1.000] 14.3625 [1.000] 14.3660 [1.000] -[kpt 18 15 2] 16.8390 [1.000] 16.8432 [1.000] 17.4631 [1.000] 17.4678 [1.000] 18.6798 [0.000] -[kpt 18 15 3] 18.7015 [0.000] 19.7463 [0.000] 19.7698 [0.000] 20.8007 [0.000] 20.8316 [0.000] -[kpt 18 15 4] 32.6564 [0.000] 32.6625 [0.000] 33.2011 [0.000] 33.2029 [0.000] +[kpt 18 15 0] -67.2346 [1.000] -67.1877 [1.000] -33.4659 [1.000] -33.4533 [1.000] -33.3275 [1.000] +[kpt 18 15 1] -33.2820 [1.000] -33.2232 [1.000] -33.2105 [1.000] 14.3556 [1.000] 14.3587 [1.000] +[kpt 18 15 2] 16.8660 [1.000] 16.8698 [1.000] 17.5008 [1.000] 17.5047 [1.000] 18.7229 [0.000] +[kpt 18 15 3] 18.7407 [0.000] 19.7991 [0.000] 19.8167 [0.000] 20.8415 [0.000] 20.8631 [0.000] +[kpt 18 15 4] 32.6618 [0.000] 32.6670 [0.000] 33.2016 [0.000] 33.2034 [0.000] @@ -4489,19 +4489,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 19]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 19 15 0] -69.9311 [1.000] -69.6638 [1.000] -36.0488 [1.000] -35.9867 [1.000] -35.9702 [1.000] -[kpt 19 15 1] -35.7029 [1.000] -35.6624 [1.000] -35.6346 [1.000] 12.1891 [1.000] 14.1662 [1.000] -[kpt 19 15 2] 14.5418 [1.000] 15.2846 [1.000] 15.4795 [1.000] 15.7914 [1.000] 17.0494 [1.000] -[kpt 19 15 3] 17.2349 [1.000] 17.3217 [1.000] 17.5630 [1.000] 18.2172 [-0.034] 23.8390 [0.000] -[kpt 19 15 4] 26.0714 [0.000] 29.4510 [0.000] 33.9739 [0.000] 36.9398 [0.000] +[kpt 19 15 0] -69.9306 [1.000] -69.7286 [1.000] -36.0610 [1.000] -35.9904 [1.000] -35.9734 [1.000] +[kpt 19 15 1] -35.7632 [1.000] -35.7190 [1.000] -35.6843 [1.000] 12.2045 [1.000] 14.1598 [1.000] +[kpt 19 15 2] 14.5366 [1.000] 15.2635 [1.000] 15.4631 [1.000] 15.7723 [1.000] 17.0270 [1.000] +[kpt 19 15 3] 17.2134 [1.000] 17.2929 [1.000] 17.5323 [1.000] 18.1850 [-0.029] 23.8445 [0.000] +[kpt 19 15 4] 26.0726 [0.000] 29.4578 [0.000] 33.9846 [0.000] 36.9565 [0.000] ------------ SPIN DOWN -------------- -[kpt 19 15 0] -67.3174 [1.000] -67.2239 [1.000] -33.5713 [1.000] -33.4756 [1.000] -33.4515 [1.000] -[kpt 19 15 1] -33.3181 [1.000] -33.2571 [1.000] -33.2050 [1.000] 12.4732 [1.000] 15.7754 [1.000] -[kpt 19 15 2] 16.1534 [1.000] 16.9541 [1.000] 17.1298 [1.000] 17.4329 [1.000] 19.2783 [0.000] -[kpt 19 15 3] 19.4345 [0.000] 19.4904 [0.000] 19.8010 [0.000] 20.2659 [0.000] 24.8693 [0.000] -[kpt 19 15 4] 27.1055 [0.000] 30.1694 [0.000] 34.6055 [0.000] 37.3123 [0.000] +[kpt 19 15 0] -67.2535 [1.000] -67.1703 [1.000] -33.5148 [1.000] -33.4176 [1.000] -33.3928 [1.000] +[kpt 19 15 1] -33.2651 [1.000] -33.2029 [1.000] -33.1497 [1.000] 12.4588 [1.000] 15.7916 [1.000] +[kpt 19 15 2] 16.1664 [1.000] 16.9931 [1.000] 17.1647 [1.000] 17.4694 [1.000] 19.3231 [0.000] +[kpt 19 15 3] 19.4819 [0.000] 19.5326 [0.000] 19.8427 [0.000] 20.3178 [0.000] 24.8805 [0.000] +[kpt 19 15 4] 27.1194 [0.000] 30.1723 [0.000] 34.6048 [0.000] 37.3016 [0.000] @@ -4511,19 +4511,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 20]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 20 15 0] -69.9266 [1.000] -69.6646 [1.000] -36.0622 [1.000] -36.0146 [1.000] -35.9565 [1.000] -[kpt 20 15 1] -35.6920 [1.000] -35.6767 [1.000] -35.6407 [1.000] 13.0884 [1.000] 14.0972 [1.000] -[kpt 20 15 2] 14.9717 [1.000] 15.1437 [1.000] 15.5167 [1.000] 15.5785 [1.000] 16.9917 [1.000] -[kpt 20 15 3] 17.0340 [1.000] 17.4162 [1.000] 18.1189 [0.997] 18.2549 [0.001] 21.5256 [0.000] -[kpt 20 15 4] 27.0707 [0.000] 30.9157 [0.000] 31.2906 [0.000] 35.0347 [0.000] +[kpt 20 15 0] -69.9252 [1.000] -69.7303 [1.000] -36.0739 [1.000] -36.0221 [1.000] -35.9578 [1.000] +[kpt 20 15 1] -35.7491 [1.000] -35.7343 [1.000] -35.6910 [1.000] 13.0970 [1.000] 14.0913 [1.000] +[kpt 20 15 2] 14.9649 [1.000] 15.1243 [1.000] 15.5044 [1.000] 15.5619 [1.000] 16.9689 [1.000] +[kpt 20 15 3] 17.0064 [1.000] 17.3943 [1.000] 18.0879 [0.999] 18.2284 [0.003] 21.5244 [0.000] +[kpt 20 15 4] 27.0725 [0.000] 30.9234 [0.000] 31.2977 [0.000] 35.0473 [0.000] ------------ SPIN DOWN -------------- -[kpt 20 15 0] -67.3055 [1.000] -67.2317 [1.000] -33.5856 [1.000] -33.5201 [1.000] -33.4293 [1.000] -[kpt 20 15 1] -33.2990 [1.000] -33.2731 [1.000] -33.2133 [1.000] 13.5837 [1.000] 15.4295 [1.000] -[kpt 20 15 2] 16.5499 [1.000] 16.7857 [1.000] 17.0578 [1.000] 17.1624 [1.000] 19.1012 [0.000] -[kpt 20 15 3] 19.3311 [0.000] 19.9086 [0.000] 20.1935 [0.000] 20.2117 [0.000] 22.8695 [0.000] -[kpt 20 15 4] 28.0894 [0.000] 31.6127 [0.000] 32.0723 [0.000] 35.5412 [0.000] +[kpt 20 15 0] -67.2398 [1.000] -67.1800 [1.000] -33.5291 [1.000] -33.4628 [1.000] -33.3701 [1.000] +[kpt 20 15 1] -33.2459 [1.000] -33.2187 [1.000] -33.1581 [1.000] 13.5740 [1.000] 15.4414 [1.000] +[kpt 20 15 2] 16.5660 [1.000] 16.8221 [1.000] 17.0862 [1.000] 17.1957 [1.000] 19.1440 [0.000] +[kpt 20 15 3] 19.3729 [0.000] 19.9551 [0.000] 20.2381 [0.000] 20.2617 [0.000] 22.8925 [0.000] +[kpt 20 15 4] 28.1029 [0.000] 31.6144 [0.000] 32.0772 [0.000] 35.5351 [0.000] @@ -4533,19 +4533,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 21]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 21 15 0] -69.9247 [1.000] -69.6650 [1.000] -36.0610 [1.000] -36.0369 [1.000] -35.9457 [1.000] -[kpt 21 15 1] -35.6935 [1.000] -35.6736 [1.000] -35.6471 [1.000] 13.7320 [1.000] 13.7434 [1.000] -[kpt 21 15 2] 15.0809 [1.000] 15.0899 [1.000] 15.5926 [1.000] 15.7098 [1.000] 16.9665 [1.000] -[kpt 21 15 3] 16.9832 [1.000] 17.7094 [1.000] 17.8272 [1.000] 19.4088 [0.000] 19.4459 [0.000] -[kpt 21 15 4] 28.9577 [0.000] 28.9738 [0.000] 32.7969 [0.000] 32.8207 [0.000] +[kpt 21 15 0] -69.9229 [1.000] -69.7310 [1.000] -36.0698 [1.000] -36.0499 [1.000] -35.9437 [1.000] +[kpt 21 15 1] -35.7573 [1.000] -35.7221 [1.000] -35.7005 [1.000] 13.7323 [1.000] 13.7409 [1.000] +[kpt 21 15 2] 15.0669 [1.000] 15.0743 [1.000] 15.5954 [1.000] 15.6835 [1.000] 16.9436 [1.000] +[kpt 21 15 3] 16.9565 [1.000] 17.6998 [1.000] 17.7861 [1.000] 19.3996 [0.000] 19.4269 [0.000] +[kpt 21 15 4] 28.9632 [0.000] 28.9765 [0.000] 32.8092 [0.000] 32.8275 [0.000] ------------ SPIN DOWN -------------- -[kpt 21 15 0] -67.2996 [1.000] -67.2359 [1.000] -33.5728 [1.000] -33.5650 [1.000] -33.3934 [1.000] -[kpt 21 15 1] -33.3322 [1.000] -33.2413 [1.000] -33.2328 [1.000] 14.6523 [1.000] 14.6577 [1.000] -[kpt 21 15 2] 16.7032 [1.000] 16.7175 [1.000] 17.1193 [1.000] 17.1338 [1.000] 19.1614 [0.000] -[kpt 21 15 3] 19.1676 [0.000] 20.0328 [0.000] 20.0571 [0.000] 21.1819 [0.000] 21.1982 [0.000] -[kpt 21 15 4] 29.8790 [0.000] 29.8792 [0.000] 33.4326 [0.000] 33.4381 [0.000] +[kpt 21 15 0] -67.2325 [1.000] -67.1856 [1.000] -33.5152 [1.000] -33.5094 [1.000] -33.3293 [1.000] +[kpt 21 15 1] -33.2842 [1.000] -33.1851 [1.000] -33.1788 [1.000] 14.6541 [1.000] 14.6578 [1.000] +[kpt 21 15 2] 16.7330 [1.000] 16.7443 [1.000] 17.1473 [1.000] 17.1579 [1.000] 19.2037 [0.000] +[kpt 21 15 3] 19.2099 [0.000] 20.0839 [0.000] 20.1012 [0.000] 21.2221 [0.000] 21.2335 [0.000] +[kpt 21 15 4] 29.8885 [0.000] 29.8893 [0.000] 33.4318 [0.000] 33.4364 [0.000] @@ -4555,19 +4555,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 22]: 0.125000 0.375000 0 ------------- SPIN UP --------------- -[kpt 22 15 0] -69.9239 [1.000] -69.6635 [1.000] -36.0842 [1.000] -36.0587 [1.000] -35.9467 [1.000] -[kpt 22 15 1] -35.6895 [1.000] -35.6594 [1.000] -35.6398 [1.000] 13.3890 [1.000] 13.7945 [1.000] -[kpt 22 15 2] 14.9276 [1.000] 15.0908 [1.000] 15.8099 [1.000] 16.2053 [1.000] 17.0802 [1.000] -[kpt 22 15 3] 17.2020 [1.000] 17.3358 [1.000] 18.1349 [0.997] 18.9691 [0.000] 21.3756 [0.000] -[kpt 22 15 4] 25.6374 [0.000] 28.5952 [0.000] 32.1089 [0.000] 35.2404 [0.000] +[kpt 22 15 0] -69.9223 [1.000] -69.7295 [1.000] -36.0977 [1.000] -36.0697 [1.000] -35.9459 [1.000] +[kpt 22 15 1] -35.7513 [1.000] -35.7110 [1.000] -35.6881 [1.000] 13.3885 [1.000] 13.7871 [1.000] +[kpt 22 15 2] 14.9076 [1.000] 15.0717 [1.000] 15.8044 [1.000] 16.2026 [1.000] 17.0558 [1.000] +[kpt 22 15 3] 17.1766 [1.000] 17.3139 [1.000] 18.1055 [0.996] 18.9466 [0.000] 21.3770 [0.000] +[kpt 22 15 4] 25.6332 [0.000] 28.5982 [0.000] 32.1187 [0.000] 35.2575 [0.000] ------------ SPIN DOWN -------------- -[kpt 22 15 0] -67.2999 [1.000] -67.2331 [1.000] -33.6152 [1.000] -33.5804 [1.000] -33.4050 [1.000] -[kpt 22 15 1] -33.3153 [1.000] -33.2373 [1.000] -33.2071 [1.000] 14.2417 [1.000] 15.0999 [1.000] -[kpt 22 15 2] 16.5264 [1.000] 16.6926 [1.000] 17.2525 [1.000] 17.2961 [1.000] 19.3250 [0.000] -[kpt 22 15 3] 19.5868 [0.000] 19.9430 [0.000] 20.2827 [0.000] 20.7597 [0.000] 22.6160 [0.000] -[kpt 22 15 4] 26.8721 [0.000] 29.5446 [0.000] 32.7220 [0.000] 35.5931 [0.000] +[kpt 22 15 0] -67.2333 [1.000] -67.1823 [1.000] -33.5589 [1.000] -33.5239 [1.000] -33.3440 [1.000] +[kpt 22 15 1] -33.2642 [1.000] -33.1823 [1.000] -33.1516 [1.000] 14.2422 [1.000] 15.1153 [1.000] +[kpt 22 15 2] 16.5631 [1.000] 16.7282 [1.000] 17.2604 [1.000] 17.3098 [1.000] 19.3676 [0.000] +[kpt 22 15 3] 19.6303 [0.000] 19.9859 [0.000] 20.3313 [0.000] 20.8074 [0.000] 22.6396 [0.000] +[kpt 22 15 4] 26.8937 [0.000] 29.5561 [0.000] 32.7202 [0.000] 35.5811 [0.000] @@ -4577,19 +4577,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 23]: 0.125000 0.375000 0 ------------- SPIN UP --------------- -[kpt 23 15 0] -69.9228 [1.000] -69.6631 [1.000] -36.0879 [1.000] -36.0817 [1.000] -35.9419 [1.000] -[kpt 23 15 1] -35.6891 [1.000] -35.6500 [1.000] -35.6422 [1.000] 13.5407 [1.000] 13.5740 [1.000] -[kpt 23 15 2] 14.8998 [1.000] 14.9081 [1.000] 16.3509 [1.000] 16.4701 [1.000] 17.1667 [1.000] -[kpt 23 15 3] 17.2201 [1.000] 17.6844 [1.000] 17.7932 [1.000] 20.0097 [0.000] 20.0173 [0.000] -[kpt 23 15 4] 26.5407 [0.000] 26.5413 [0.000] 33.7279 [0.000] 33.7502 [0.000] +[kpt 23 15 0] -69.9211 [1.000] -69.7291 [1.000] -36.1005 [1.000] -36.0955 [1.000] -35.9398 [1.000] +[kpt 23 15 1] -35.7529 [1.000] -35.6978 [1.000] -35.6917 [1.000] 13.5393 [1.000] 13.5640 [1.000] +[kpt 23 15 2] 14.8814 [1.000] 14.8875 [1.000] 16.3590 [1.000] 16.4478 [1.000] 17.1505 [1.000] +[kpt 23 15 3] 17.1893 [1.000] 17.6758 [1.000] 17.7553 [1.000] 20.0014 [0.000] 20.0069 [0.000] +[kpt 23 15 4] 26.5383 [0.000] 26.5404 [0.000] 33.7432 [0.000] 33.7603 [0.000] ------------ SPIN DOWN -------------- -[kpt 23 15 0] -67.2975 [1.000] -67.2338 [1.000] -33.6163 [1.000] -33.6144 [1.000] -33.3887 [1.000] -[kpt 23 15 1] -33.3273 [1.000] -33.2162 [1.000] -33.2139 [1.000] 14.7034 [1.000] 14.7176 [1.000] -[kpt 23 15 2] 16.4877 [1.000] 16.4910 [1.000] 17.6034 [1.000] 17.6113 [1.000] 19.5305 [0.000] -[kpt 23 15 3] 19.5375 [0.000] 20.0772 [0.000] 20.1087 [0.000] 21.5371 [0.000] 21.5421 [0.000] -[kpt 23 15 4] 27.6755 [0.000] 27.6815 [0.000] 34.2299 [0.000] 34.2351 [0.000] +[kpt 23 15 0] -67.2304 [1.000] -67.1835 [1.000] -33.5597 [1.000] -33.5583 [1.000] -33.3245 [1.000] +[kpt 23 15 1] -33.2792 [1.000] -33.1605 [1.000] -33.1589 [1.000] 14.7162 [1.000] 14.7268 [1.000] +[kpt 23 15 2] 16.5238 [1.000] 16.5265 [1.000] 17.6103 [1.000] 17.6160 [1.000] 19.5757 [0.000] +[kpt 23 15 3] 19.5793 [0.000] 20.1265 [0.000] 20.1484 [0.000] 21.5763 [0.000] 21.5797 [0.000] +[kpt 23 15 4] 27.6951 [0.000] 27.6988 [0.000] 34.2238 [0.000] 34.2280 [0.000] @@ -4599,19 +4599,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 24]: 0.125000 0.500000 0 ------------- SPIN UP --------------- -[kpt 24 15 0] -69.9220 [1.000] -69.6623 [1.000] -36.0990 [1.000] -36.0990 [1.000] -35.9400 [1.000] -[kpt 24 15 1] -35.6857 [1.000] -35.6418 [1.000] -35.6417 [1.000] 13.4469 [1.000] 13.4858 [1.000] -[kpt 24 15 2] 14.7909 [1.000] 14.7910 [1.000] 17.2233 [1.000] 17.2357 [1.000] 17.2357 [1.000] -[kpt 24 15 3] 17.2657 [1.000] 17.3015 [1.000] 17.4842 [1.000] 20.2805 [0.000] 20.2805 [0.000] -[kpt 24 15 4] 25.5416 [0.000] 25.5519 [0.000] 34.6096 [0.000] 34.6098 [0.000] +[kpt 24 15 0] -69.9203 [1.000] -69.7283 [1.000] -36.1129 [1.000] -36.1129 [1.000] -35.9378 [1.000] +[kpt 24 15 1] -35.7499 [1.000] -35.6895 [1.000] -35.6894 [1.000] 13.4451 [1.000] 13.4741 [1.000] +[kpt 24 15 2] 14.7713 [1.000] 14.7713 [1.000] 17.2102 [1.000] 17.2263 [1.000] 17.2263 [1.000] +[kpt 24 15 3] 17.2675 [1.000] 17.2736 [1.000] 17.4344 [1.000] 20.2757 [0.000] 20.2757 [0.000] +[kpt 24 15 4] 25.5380 [0.000] 25.5437 [0.000] 34.6271 [0.000] 34.6273 [0.000] ------------ SPIN DOWN -------------- -[kpt 24 15 0] -67.2967 [1.000] -67.2329 [1.000] -33.6333 [1.000] -33.6333 [1.000] -33.3861 [1.000] -[kpt 24 15 1] -33.3244 [1.000] -33.2079 [1.000] -33.2078 [1.000] 14.6718 [1.000] 14.6886 [1.000] -[kpt 24 15 2] 16.3632 [1.000] 16.3632 [1.000] 18.1080 [0.999] 18.1080 [0.999] 19.6552 [0.000] -[kpt 24 15 3] 19.6671 [0.000] 19.9844 [0.000] 20.0266 [0.000] 21.6485 [0.000] 21.6485 [0.000] -[kpt 24 15 4] 26.8345 [0.000] 26.8444 [0.000] 34.9386 [0.000] 34.9386 [0.000] +[kpt 24 15 0] -67.2295 [1.000] -67.1826 [1.000] -33.5771 [1.000] -33.5771 [1.000] -33.3219 [1.000] +[kpt 24 15 1] -33.2764 [1.000] -33.1524 [1.000] -33.1524 [1.000] 14.6880 [1.000] 14.7007 [1.000] +[kpt 24 15 2] 16.3990 [1.000] 16.3990 [1.000] 18.1079 [0.995] 18.1079 [0.995] 19.7016 [0.000] +[kpt 24 15 3] 19.7087 [0.000] 20.0341 [0.000] 20.0634 [0.000] 21.6868 [0.000] 21.6868 [0.000] +[kpt 24 15 4] 26.8600 [0.000] 26.8666 [0.000] 34.9256 [0.000] 34.9257 [0.000] @@ -4621,19 +4621,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 25]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 25 15 0] -69.9277 [1.000] -69.6635 [1.000] -36.0185 [1.000] -36.0185 [1.000] -35.9987 [1.000] -[kpt 25 15 1] -35.6832 [1.000] -35.6618 [1.000] -35.6618 [1.000] 12.9234 [1.000] 14.6441 [1.000] -[kpt 25 15 2] 14.6441 [1.000] 15.1359 [1.000] 15.1359 [1.000] 15.1544 [1.000] 17.1937 [1.000] -[kpt 25 15 3] 17.1937 [1.000] 17.6846 [1.000] 17.6846 [1.000] 18.2960 [0.000] 25.2201 [0.000] -[kpt 25 15 4] 25.2201 [0.000] 27.5749 [0.000] 34.1189 [0.000] 34.1189 [0.000] +[kpt 25 15 0] -69.9267 [1.000] -69.7288 [1.000] -36.0274 [1.000] -36.0274 [1.000] -36.0043 [1.000] +[kpt 25 15 1] -35.7394 [1.000] -35.7148 [1.000] -35.7148 [1.000] 12.9374 [1.000] 14.6377 [1.000] +[kpt 25 15 2] 14.6377 [1.000] 15.1173 [1.000] 15.1173 [1.000] 15.1359 [1.000] 17.1713 [1.000] +[kpt 25 15 3] 17.1713 [1.000] 17.6553 [1.000] 17.6553 [1.000] 18.2687 [0.000] 25.2239 [0.000] +[kpt 25 15 4] 25.2239 [0.000] 27.5770 [0.000] 34.1314 [0.000] 34.1314 [0.000] ------------ SPIN DOWN -------------- -[kpt 25 15 0] -67.3099 [1.000] -67.2273 [1.000] -33.5280 [1.000] -33.5280 [1.000] -33.4960 [1.000] -[kpt 25 15 1] -33.2788 [1.000] -33.2448 [1.000] -33.2448 [1.000] 13.2437 [1.000] 16.2378 [1.000] -[kpt 25 15 2] 16.2378 [1.000] 16.6618 [1.000] 16.7640 [1.000] 16.7640 [1.000] 19.7113 [0.000] -[kpt 25 15 3] 19.7113 [0.000] 19.7557 [0.000] 19.7557 [0.000] 20.1493 [0.000] 26.2668 [0.000] -[kpt 25 15 4] 26.2668 [0.000] 28.4234 [0.000] 34.6833 [0.000] 34.6833 [0.000] +[kpt 25 15 0] -67.2451 [1.000] -67.1746 [1.000] -33.4709 [1.000] -33.4709 [1.000] -33.4384 [1.000] +[kpt 25 15 1] -33.2245 [1.000] -33.1899 [1.000] -33.1899 [1.000] 13.2307 [1.000] 16.2532 [1.000] +[kpt 25 15 2] 16.2532 [1.000] 16.6942 [1.000] 16.7993 [1.000] 16.7993 [1.000] 19.7534 [0.000] +[kpt 25 15 3] 19.7534 [0.000] 19.8032 [0.000] 19.8032 [0.000] 20.1973 [0.000] 26.2805 [0.000] +[kpt 25 15 4] 26.2805 [0.000] 28.4313 [0.000] 34.6804 [0.000] 34.6804 [0.000] @@ -4643,19 +4643,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 26]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 26 15 0] -69.9243 [1.000] -69.6632 [1.000] -36.0482 [1.000] -36.0257 [1.000] -35.9826 [1.000] -[kpt 26 15 1] -35.6947 [1.000] -35.6736 [1.000] -35.6546 [1.000] 13.7052 [1.000] 14.5055 [1.000] -[kpt 26 15 2] 14.7578 [1.000] 14.9808 [1.000] 15.1719 [1.000] 15.3258 [1.000] 17.1340 [1.000] -[kpt 26 15 3] 17.2860 [1.000] 17.3639 [1.000] 17.7530 [1.000] 19.1791 [0.000] 22.6398 [0.000] -[kpt 26 15 4] 27.0359 [0.000] 28.3532 [0.000] 31.4978 [0.000] 32.2958 [0.000] +[kpt 26 15 0] -69.9227 [1.000] -69.7290 [1.000] -36.0578 [1.000] -36.0361 [1.000] -35.9852 [1.000] +[kpt 26 15 1] -35.7538 [1.000] -35.7247 [1.000] -35.7071 [1.000] 13.7115 [1.000] 14.4941 [1.000] +[kpt 26 15 2] 14.7494 [1.000] 14.9651 [1.000] 15.1605 [1.000] 15.3090 [1.000] 17.1108 [1.000] +[kpt 26 15 3] 17.2584 [1.000] 17.3442 [1.000] 17.7233 [1.000] 19.1566 [0.000] 22.6378 [0.000] +[kpt 26 15 4] 27.0401 [0.000] 28.3567 [0.000] 31.5069 [0.000] 32.3040 [0.000] ------------ SPIN DOWN -------------- -[kpt 26 15 0] -67.3014 [1.000] -67.2317 [1.000] -33.5636 [1.000] -33.5415 [1.000] -33.4655 [1.000] -[kpt 26 15 1] -33.3037 [1.000] -33.2516 [1.000] -33.2358 [1.000] 14.2554 [1.000] 15.8189 [1.000] -[kpt 26 15 2] 16.3253 [1.000] 16.5632 [1.000] 16.6708 [1.000] 16.8314 [1.000] 19.4631 [0.000] -[kpt 26 15 3] 19.5688 [0.000] 19.9337 [0.000] 19.9635 [0.000] 20.9594 [0.000] 23.9126 [0.000] -[kpt 26 15 4] 28.0257 [0.000] 29.1600 [0.000] 32.2276 [0.000] 32.9471 [0.000] +[kpt 26 15 0] -67.2352 [1.000] -67.1804 [1.000] -33.5067 [1.000] -33.4848 [1.000] -33.4070 [1.000] +[kpt 26 15 1] -33.2502 [1.000] -33.1965 [1.000] -33.1810 [1.000] 14.2480 [1.000] 15.8364 [1.000] +[kpt 26 15 2] 16.3450 [1.000] 16.5935 [1.000] 16.7041 [1.000] 16.8552 [1.000] 19.5080 [0.000] +[kpt 26 15 3] 19.6112 [0.000] 19.9791 [0.000] 20.0084 [0.000] 21.0049 [0.000] 23.9359 [0.000] +[kpt 26 15 4] 28.0381 [0.000] 29.1661 [0.000] 32.2310 [0.000] 32.9471 [0.000] @@ -4665,19 +4665,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 27]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 27 15 0] -69.9228 [1.000] -69.6631 [1.000] -36.0595 [1.000] -36.0372 [1.000] -35.9650 [1.000] -[kpt 27 15 1] -35.7110 [1.000] -35.6723 [1.000] -35.6496 [1.000] 14.0987 [1.000] 14.1589 [1.000] -[kpt 27 15 2] 14.8442 [1.000] 14.8772 [1.000] 15.4289 [1.000] 15.5711 [1.000] 17.1107 [1.000] -[kpt 27 15 3] 17.1420 [1.000] 17.4922 [1.000] 17.6451 [1.000] 20.5086 [0.000] 20.5141 [0.000] -[kpt 27 15 4] 29.1302 [0.000] 29.1460 [0.000] 29.9998 [0.000] 30.0230 [0.000] +[kpt 27 15 0] -69.9211 [1.000] -69.7291 [1.000] -36.0684 [1.000] -36.0500 [1.000] -35.9628 [1.000] +[kpt 27 15 1] -35.7750 [1.000] -35.7211 [1.000] -35.7025 [1.000] 14.1003 [1.000] 14.1453 [1.000] +[kpt 27 15 2] 14.8363 [1.000] 14.8615 [1.000] 15.4341 [1.000] 15.5404 [1.000] 17.0897 [1.000] +[kpt 27 15 3] 17.1126 [1.000] 17.4894 [1.000] 17.6017 [1.000] 20.4969 [0.000] 20.5009 [0.000] +[kpt 27 15 4] 29.1373 [0.000] 29.1513 [0.000] 30.0085 [0.000] 30.0257 [0.000] ------------ SPIN DOWN -------------- -[kpt 27 15 0] -67.2976 [1.000] -67.2338 [1.000] -33.5717 [1.000] -33.5645 [1.000] -33.4147 [1.000] -[kpt 27 15 1] -33.3530 [1.000] -33.2410 [1.000] -33.2337 [1.000] 15.1248 [1.000] 15.1386 [1.000] -[kpt 27 15 2] 16.4072 [1.000] 16.4304 [1.000] 16.8511 [1.000] 16.8790 [1.000] 19.4391 [0.000] -[kpt 27 15 3] 19.4441 [0.000] 19.9949 [0.000] 20.0248 [0.000] 22.0907 [0.000] 22.0953 [0.000] -[kpt 27 15 4] 30.0140 [0.000] 30.0158 [0.000] 30.7335 [0.000] 30.7404 [0.000] +[kpt 27 15 0] -67.2304 [1.000] -67.1835 [1.000] -33.5142 [1.000] -33.5088 [1.000] -33.3506 [1.000] +[kpt 27 15 1] -33.3051 [1.000] -33.1850 [1.000] -33.1795 [1.000] 15.1324 [1.000] 15.1425 [1.000] +[kpt 27 15 2] 16.4348 [1.000] 16.4527 [1.000] 16.8816 [1.000] 16.9025 [1.000] 19.4838 [0.000] +[kpt 27 15 3] 19.4858 [0.000] 20.0446 [0.000] 20.0653 [0.000] 22.1281 [0.000] 22.1312 [0.000] +[kpt 27 15 4] 30.0234 [0.000] 30.0239 [0.000] 30.7371 [0.000] 30.7427 [0.000] @@ -4687,19 +4687,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 28]: 0.250000 0.375000 0 ------------- SPIN UP --------------- -[kpt 28 15 0] -69.9219 [1.000] -69.6618 [1.000] -36.0492 [1.000] -36.0483 [1.000] -35.9764 [1.000] -[kpt 28 15 1] -35.7063 [1.000] -35.6718 [1.000] -35.6639 [1.000] 14.0604 [1.000] 14.2703 [1.000] -[kpt 28 15 2] 14.8365 [1.000] 14.9095 [1.000] 15.4231 [1.000] 15.5251 [1.000] 17.2377 [1.000] -[kpt 28 15 3] 17.3247 [1.000] 17.3352 [1.000] 17.6438 [1.000] 20.2258 [0.000] 23.0564 [0.000] -[kpt 28 15 4] 25.7464 [0.000] 29.0319 [0.000] 29.1115 [0.000] 32.5385 [0.000] +[kpt 28 15 0] -69.9203 [1.000] -69.7278 [1.000] -36.0594 [1.000] -36.0586 [1.000] -35.9773 [1.000] +[kpt 28 15 1] -35.7669 [1.000] -35.7233 [1.000] -35.7157 [1.000] 14.0595 [1.000] 14.2563 [1.000] +[kpt 28 15 2] 14.8193 [1.000] 14.8966 [1.000] 15.4124 [1.000] 15.5165 [1.000] 17.2240 [1.000] +[kpt 28 15 3] 17.2899 [1.000] 17.3185 [1.000] 17.6125 [1.000] 20.2092 [0.000] 23.0566 [0.000] +[kpt 28 15 4] 25.7452 [0.000] 29.0378 [0.000] 29.1164 [0.000] 32.5502 [0.000] ------------ SPIN DOWN -------------- -[kpt 28 15 0] -67.2973 [1.000] -67.2317 [1.000] -33.5668 [1.000] -33.5664 [1.000] -33.4498 [1.000] -[kpt 28 15 1] -33.3248 [1.000] -33.2519 [1.000] -33.2431 [1.000] 14.9492 [1.000] 15.6035 [1.000] -[kpt 28 15 2] 16.3743 [1.000] 16.4240 [1.000] 16.6587 [1.000] 16.8657 [1.000] 19.6299 [0.000] -[kpt 28 15 3] 19.7481 [0.000] 19.9417 [0.000] 19.9802 [0.000] 21.8460 [0.000] 24.2026 [0.000] -[kpt 28 15 4] 26.8756 [0.000] 29.7918 [0.000] 29.9592 [0.000] 33.1179 [0.000] +[kpt 28 15 0] -67.2304 [1.000] -67.1811 [1.000] -33.5101 [1.000] -33.5096 [1.000] -33.3906 [1.000] +[kpt 28 15 1] -33.2721 [1.000] -33.1969 [1.000] -33.1881 [1.000] 14.9511 [1.000] 15.6240 [1.000] +[kpt 28 15 2] 16.4077 [1.000] 16.4527 [1.000] 16.6802 [1.000] 16.8785 [1.000] 19.6744 [0.000] +[kpt 28 15 3] 19.7912 [0.000] 19.9877 [0.000] 20.0234 [0.000] 21.8875 [0.000] 24.2238 [0.000] +[kpt 28 15 4] 26.8940 [0.000] 29.7959 [0.000] 29.9673 [0.000] 33.1160 [0.000] @@ -4709,19 +4709,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 29]: 0.250000 0.375000 0 ------------- SPIN UP --------------- -[kpt 29 15 0] -69.9210 [1.000] -69.6612 [1.000] -36.0606 [1.000] -36.0524 [1.000] -35.9659 [1.000] -[kpt 29 15 1] -35.7138 [1.000] -35.6741 [1.000] -35.6639 [1.000] 14.0703 [1.000] 14.1419 [1.000] -[kpt 29 15 2] 14.8041 [1.000] 14.8268 [1.000] 15.7632 [1.000] 15.8432 [1.000] 17.2324 [1.000] -[kpt 29 15 3] 17.3259 [1.000] 17.3800 [1.000] 17.5546 [1.000] 21.5853 [0.000] 21.5894 [0.000] -[kpt 29 15 4] 26.9189 [0.000] 26.9213 [0.000] 30.7085 [0.000] 30.7345 [0.000] +[kpt 29 15 0] -69.9192 [1.000] -69.7273 [1.000] -36.0706 [1.000] -36.0638 [1.000] -35.9639 [1.000] +[kpt 29 15 1] -35.7775 [1.000] -35.7243 [1.000] -35.7160 [1.000] 14.0704 [1.000] 14.1237 [1.000] +[kpt 29 15 2] 14.7913 [1.000] 14.8082 [1.000] 15.7633 [1.000] 15.8225 [1.000] 17.2208 [1.000] +[kpt 29 15 3] 17.2895 [1.000] 17.3807 [1.000] 17.5092 [1.000] 21.5786 [0.000] 21.5816 [0.000] +[kpt 29 15 4] 26.9193 [0.000] 26.9230 [0.000] 30.7197 [0.000] 30.7397 [0.000] ------------ SPIN DOWN -------------- -[kpt 29 15 0] -67.2955 [1.000] -67.2317 [1.000] -33.5780 [1.000] -33.5753 [1.000] -33.4163 [1.000] -[kpt 29 15 1] -33.3552 [1.000] -33.2490 [1.000] -33.2458 [1.000] 15.3003 [1.000] 15.3225 [1.000] -[kpt 29 15 2] 16.3195 [1.000] 16.3293 [1.000] 16.9574 [1.000] 16.9719 [1.000] 19.7046 [0.000] -[kpt 29 15 3] 19.7216 [0.000] 19.9925 [0.000] 20.0279 [0.000] 22.9427 [0.000] 22.9430 [0.000] -[kpt 29 15 4] 27.9314 [0.000] 27.9368 [0.000] 31.3881 [0.000] 31.3944 [0.000] +[kpt 29 15 0] -67.2283 [1.000] -67.1814 [1.000] -33.5210 [1.000] -33.5190 [1.000] -33.3523 [1.000] +[kpt 29 15 1] -33.3072 [1.000] -33.1936 [1.000] -33.1912 [1.000] 15.3178 [1.000] 15.3345 [1.000] +[kpt 29 15 2] 16.3516 [1.000] 16.3593 [1.000] 16.9733 [1.000] 16.9844 [1.000] 19.7516 [0.000] +[kpt 29 15 3] 19.7623 [0.000] 20.0421 [0.000] 20.0665 [0.000] 22.9742 [0.000] 22.9745 [0.000] +[kpt 29 15 4] 27.9471 [0.000] 27.9501 [0.000] 31.3895 [0.000] 31.3949 [0.000] @@ -4731,19 +4731,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 30]: 0.250000 0.500000 0 ------------- SPIN UP --------------- -[kpt 30 15 0] -69.9202 [1.000] -69.6605 [1.000] -36.0619 [1.000] -36.0619 [1.000] -35.9622 [1.000] -[kpt 30 15 1] -35.7082 [1.000] -35.6757 [1.000] -35.6757 [1.000] 13.9968 [1.000] 14.0703 [1.000] -[kpt 30 15 2] 14.7377 [1.000] 14.7377 [1.000] 16.1679 [1.000] 16.1679 [1.000] 17.2715 [1.000] -[kpt 30 15 3] 17.2785 [1.000] 17.3880 [1.000] 17.4972 [1.000] 22.2095 [0.000] 22.2095 [0.000] -[kpt 30 15 4] 25.7295 [0.000] 25.7397 [0.000] 31.9795 [0.000] 31.9801 [0.000] +[kpt 30 15 0] -69.9185 [1.000] -69.7265 [1.000] -36.0726 [1.000] -36.0726 [1.000] -35.9600 [1.000] +[kpt 30 15 1] -35.7723 [1.000] -35.7267 [1.000] -35.7267 [1.000] 13.9971 [1.000] 14.0520 [1.000] +[kpt 30 15 2] 14.7206 [1.000] 14.7206 [1.000] 16.1554 [1.000] 16.1554 [1.000] 17.2637 [1.000] +[kpt 30 15 3] 17.2863 [1.000] 17.3493 [1.000] 17.4474 [1.000] 22.2073 [0.000] 22.2073 [0.000] +[kpt 30 15 4] 25.7284 [0.000] 25.7338 [0.000] 31.9911 [0.000] 31.9927 [0.000] ------------ SPIN DOWN -------------- -[kpt 30 15 0] -67.2946 [1.000] -67.2309 [1.000] -33.5828 [1.000] -33.5828 [1.000] -33.4114 [1.000] -[kpt 30 15 1] -33.3498 [1.000] -33.2548 [1.000] -33.2547 [1.000] 15.2728 [1.000] 15.2969 [1.000] -[kpt 30 15 2] 16.2410 [1.000] 16.2410 [1.000] 17.2413 [1.000] 17.2413 [1.000] 19.7938 [0.000] -[kpt 30 15 3] 19.8145 [0.000] 20.0012 [0.000] 20.0435 [0.000] 23.3672 [0.000] 23.3672 [0.000] -[kpt 30 15 4] 26.9074 [0.000] 26.9176 [0.000] 32.5537 [0.000] 32.5542 [0.000] +[kpt 30 15 0] -67.2275 [1.000] -67.1806 [1.000] -33.5262 [1.000] -33.5262 [1.000] -33.3474 [1.000] +[kpt 30 15 1] -33.3019 [1.000] -33.1997 [1.000] -33.1997 [1.000] 15.2929 [1.000] 15.3111 [1.000] +[kpt 30 15 2] 16.2737 [1.000] 16.2737 [1.000] 17.2528 [1.000] 17.2528 [1.000] 19.8414 [0.000] +[kpt 30 15 3] 19.8550 [0.000] 20.0510 [0.000] 20.0804 [0.000] 23.3935 [0.000] 23.3935 [0.000] +[kpt 30 15 4] 26.9296 [0.000] 26.9363 [0.000] 32.5518 [0.000] 32.5521 [0.000] @@ -4753,19 +4753,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 31]: 0.375000 0.375000 0 ------------- SPIN UP --------------- -[kpt 31 15 0] -69.9200 [1.000] -69.6601 [1.000] -36.0378 [1.000] -36.0066 [1.000] -36.0066 [1.000] -[kpt 31 15 1] -35.7113 [1.000] -35.7113 [1.000] -35.6797 [1.000] 14.4450 [1.000] 14.7900 [1.000] -[kpt 31 15 2] 14.7900 [1.000] 14.9280 [1.000] 15.1678 [1.000] 15.1678 [1.000] 17.3054 [1.000] -[kpt 31 15 3] 17.3054 [1.000] 17.4676 [1.000] 17.4676 [1.000] 21.5900 [0.000] 25.0835 [0.000] -[kpt 31 15 4] 25.0835 [0.000] 27.5541 [0.000] 29.8646 [0.000] 29.8646 [0.000] +[kpt 31 15 0] -69.9182 [1.000] -69.7261 [1.000] -36.0468 [1.000] -36.0102 [1.000] -36.0102 [1.000] +[kpt 31 15 1] -35.7694 [1.000] -35.7694 [1.000] -35.7324 [1.000] 14.4326 [1.000] 14.7778 [1.000] +[kpt 31 15 2] 14.7778 [1.000] 14.9206 [1.000] 15.1532 [1.000] 15.1532 [1.000] 17.3001 [1.000] +[kpt 31 15 3] 17.3001 [1.000] 17.4267 [1.000] 17.4267 [1.000] 21.5790 [0.000] 25.0852 [0.000] +[kpt 31 15 4] 25.0852 [0.000] 27.5556 [0.000] 29.8722 [0.000] 29.8722 [0.000] ------------ SPIN DOWN -------------- -[kpt 31 15 0] -67.2946 [1.000] -67.2303 [1.000] -33.5506 [1.000] -33.4966 [1.000] -33.4966 [1.000] -[kpt 31 15 1] -33.3185 [1.000] -33.3185 [1.000] -33.2641 [1.000] 15.7556 [1.000] 15.8531 [1.000] -[kpt 31 15 2] 16.2526 [1.000] 16.2526 [1.000] 16.4894 [1.000] 16.4894 [1.000] 19.8888 [0.000] -[kpt 31 15 3] 19.8888 [0.000] 19.9392 [0.000] 19.9392 [0.000] 23.0281 [0.000] 26.1108 [0.000] -[kpt 31 15 4] 26.1108 [0.000] 28.4304 [0.000] 30.6168 [0.000] 30.6168 [0.000] +[kpt 31 15 0] -67.2275 [1.000] -67.1799 [1.000] -33.4937 [1.000] -33.4386 [1.000] -33.4386 [1.000] +[kpt 31 15 1] -33.2648 [1.000] -33.2648 [1.000] -33.2093 [1.000] 15.7609 [1.000] 15.8799 [1.000] +[kpt 31 15 2] 16.2819 [1.000] 16.2819 [1.000] 16.5075 [1.000] 16.5075 [1.000] 19.9357 [0.000] +[kpt 31 15 3] 19.9357 [0.000] 19.9803 [0.000] 19.9803 [0.000] 23.0632 [0.000] 26.1276 [0.000] +[kpt 31 15 4] 26.1276 [0.000] 28.4389 [0.000] 30.6223 [0.000] 30.6223 [0.000] @@ -4775,19 +4775,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 32]: 0.375000 0.375000 0 ------------- SPIN UP --------------- -[kpt 32 15 0] -69.9191 [1.000] -69.6594 [1.000] -36.0303 [1.000] -36.0226 [1.000] -35.9852 [1.000] -[kpt 32 15 1] -35.7314 [1.000] -35.7035 [1.000] -35.6957 [1.000] 14.4874 [1.000] 14.5642 [1.000] -[kpt 32 15 2] 14.8329 [1.000] 14.9563 [1.000] 15.2851 [1.000] 15.3975 [1.000] 17.2850 [1.000] -[kpt 32 15 3] 17.3146 [1.000] 17.4408 [1.000] 17.5097 [1.000] 23.2064 [0.000] 23.2134 [0.000] -[kpt 32 15 4] 27.3565 [0.000] 27.3741 [0.000] 28.4817 [0.000] 28.5239 [0.000] +[kpt 32 15 0] -69.9174 [1.000] -69.7254 [1.000] -36.0364 [1.000] -36.0297 [1.000] -35.9830 [1.000] +[kpt 32 15 1] -35.7954 [1.000] -35.7580 [1.000] -35.7513 [1.000] 14.4840 [1.000] 14.5408 [1.000] +[kpt 32 15 2] 14.8351 [1.000] 14.9271 [1.000] 15.2871 [1.000] 15.3703 [1.000] 17.2827 [1.000] +[kpt 32 15 3] 17.3185 [1.000] 17.3974 [1.000] 17.4622 [1.000] 23.2036 [0.000] 23.2086 [0.000] +[kpt 32 15 4] 27.3645 [0.000] 27.3748 [0.000] 28.4914 [0.000] 28.5227 [0.000] ------------ SPIN DOWN -------------- -[kpt 32 15 0] -67.2934 [1.000] -67.2297 [1.000] -33.5318 [1.000] -33.5289 [1.000] -33.4376 [1.000] -[kpt 32 15 1] -33.3760 [1.000] -33.2954 [1.000] -33.2925 [1.000] 15.8380 [1.000] 15.8666 [1.000] -[kpt 32 15 2] 16.2554 [1.000] 16.2916 [1.000] 16.5072 [1.000] 16.5433 [1.000] 19.8913 [0.000] -[kpt 32 15 3] 19.9212 [0.000] 19.9905 [0.000] 20.0285 [0.000] 24.4051 [0.000] 24.4077 [0.000] -[kpt 32 15 4] 28.2557 [0.000] 28.2697 [0.000] 29.2824 [0.000] 29.2963 [0.000] +[kpt 32 15 0] -67.2263 [1.000] -67.1794 [1.000] -33.4742 [1.000] -33.4720 [1.000] -33.3736 [1.000] +[kpt 32 15 1] -33.3283 [1.000] -33.2407 [1.000] -33.2385 [1.000] 15.8639 [1.000] 15.8858 [1.000] +[kpt 32 15 2] 16.2836 [1.000] 16.3112 [1.000] 16.5304 [1.000] 16.5581 [1.000] 19.9399 [0.000] +[kpt 32 15 3] 19.9602 [0.000] 20.0401 [0.000] 20.0664 [0.000] 24.4307 [0.000] 24.4326 [0.000] +[kpt 32 15 4] 28.2696 [0.000] 28.2789 [0.000] 29.2892 [0.000] 29.3002 [0.000] @@ -4797,19 +4797,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 33]: 0.375000 0.500000 0 ------------- SPIN UP --------------- -[kpt 33 15 0] -69.9184 [1.000] -69.6586 [1.000] -36.0166 [1.000] -36.0166 [1.000] -35.9844 [1.000] -[kpt 33 15 1] -35.7306 [1.000] -35.7180 [1.000] -35.7180 [1.000] 14.6030 [1.000] 14.7342 [1.000] -[kpt 33 15 2] 14.7523 [1.000] 14.7523 [1.000] 15.4205 [1.000] 15.4205 [1.000] 17.2913 [1.000] -[kpt 33 15 3] 17.2983 [1.000] 17.4775 [1.000] 17.5102 [1.000] 24.3746 [0.000] 24.3746 [0.000] -[kpt 33 15 4] 26.2058 [0.000] 26.2210 [0.000] 29.3023 [0.000] 29.3024 [0.000] +[kpt 33 15 0] -69.9166 [1.000] -69.7247 [1.000] -36.0205 [1.000] -36.0205 [1.000] -35.9822 [1.000] +[kpt 33 15 1] -35.7946 [1.000] -35.7758 [1.000] -35.7757 [1.000] 14.6072 [1.000] 14.7050 [1.000] +[kpt 33 15 2] 14.7399 [1.000] 14.7399 [1.000] 15.4032 [1.000] 15.4032 [1.000] 17.2991 [1.000] +[kpt 33 15 3] 17.2998 [1.000] 17.4318 [1.000] 17.4603 [1.000] 24.3752 [0.000] 24.3752 [0.000] +[kpt 33 15 4] 26.2094 [0.000] 26.2181 [0.000] 29.3093 [0.000] 29.3096 [0.000] ------------ SPIN DOWN -------------- -[kpt 33 15 0] -67.2926 [1.000] -67.2288 [1.000] -33.5095 [1.000] -33.5095 [1.000] -33.4367 [1.000] -[kpt 33 15 1] -33.3751 [1.000] -33.3245 [1.000] -33.3245 [1.000] 15.9405 [1.000] 15.9759 [1.000] -[kpt 33 15 2] 16.1666 [1.000] 16.1666 [1.000] 16.6095 [1.000] 16.6095 [1.000] 19.9513 [0.000] -[kpt 33 15 3] 19.9857 [0.000] 20.0180 [0.000] 20.0603 [0.000] 25.3986 [0.000] 25.3986 [0.000] -[kpt 33 15 4] 27.2171 [0.000] 27.2299 [0.000] 30.0571 [0.000] 30.0572 [0.000] +[kpt 33 15 0] -67.2254 [1.000] -67.1785 [1.000] -33.4516 [1.000] -33.4516 [1.000] -33.3727 [1.000] +[kpt 33 15 1] -33.3273 [1.000] -33.2708 [1.000] -33.2708 [1.000] 15.9660 [1.000] 15.9929 [1.000] +[kpt 33 15 2] 16.1953 [1.000] 16.1953 [1.000] 16.6275 [1.000] 16.6275 [1.000] 20.0005 [0.000] +[kpt 33 15 3] 20.0240 [0.000] 20.0680 [0.000] 20.0974 [0.000] 25.4176 [0.000] 25.4176 [0.000] +[kpt 33 15 4] 27.2349 [0.000] 27.2433 [0.000] 30.0630 [0.000] 30.0633 [0.000] @@ -4819,66 +4819,32 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 34]: 0.500000 0.500000 0 ------------- SPIN UP --------------- -[kpt 34 15 0] -69.9176 [1.000] -69.6579 [1.000] -35.9935 [1.000] -35.9935 [1.000] -35.9935 [1.000] -[kpt 34 15 1] -35.7398 [1.000] -35.7398 [1.000] -35.7398 [1.000] 14.8743 [1.000] 14.8743 [1.000] -[kpt 34 15 2] 14.8743 [1.000] 15.0426 [1.000] 15.0426 [1.000] 15.0426 [1.000] 17.2966 [1.000] -[kpt 34 15 3] 17.2966 [1.000] 17.5157 [1.000] 17.5157 [1.000] 26.7316 [0.000] 26.7316 [0.000] -[kpt 34 15 4] 26.7316 [0.000] 26.7671 [0.000] 26.7671 [0.000] 26.7672 [0.000] +[kpt 34 15 0] -69.9159 [1.000] -69.7239 [1.000] -35.9913 [1.000] -35.9913 [1.000] -35.9912 [1.000] +[kpt 34 15 1] -35.8038 [1.000] -35.8038 [1.000] -35.8037 [1.000] 14.8811 [1.000] 14.8811 [1.000] +[kpt 34 15 2] 14.8811 [1.000] 15.0063 [1.000] 15.0063 [1.000] 15.0063 [1.000] 17.3044 [1.000] +[kpt 34 15 3] 17.3044 [1.000] 17.4657 [1.000] 17.4657 [1.000] 26.7412 [0.000] 26.7412 [0.000] +[kpt 34 15 4] 26.7415 [0.000] 26.7646 [0.000] 26.7646 [0.000] 26.7646 [0.000] ------------ SPIN DOWN -------------- -[kpt 34 15 0] -67.2918 [1.000] -67.2280 [1.000] -33.4470 [1.000] -33.4470 [1.000] -33.4470 [1.000] -[kpt 34 15 1] -33.3855 [1.000] -33.3855 [1.000] -33.3855 [1.000] 16.2407 [1.000] 16.2407 [1.000] -[kpt 34 15 2] 16.2407 [1.000] 16.2827 [1.000] 16.2827 [1.000] 16.2827 [1.000] 20.0250 [0.000] -[kpt 34 15 3] 20.0250 [0.000] 20.0674 [0.000] 20.0674 [0.000] 27.6367 [0.000] 27.6367 [0.000] -[kpt 34 15 4] 27.6367 [0.000] 27.6574 [0.000] 27.6575 [0.000] 27.6575 [0.000] +[kpt 34 15 0] -67.2246 [1.000] -67.1777 [1.000] -33.3831 [1.000] -33.3831 [1.000] -33.3831 [1.000] +[kpt 34 15 1] -33.3378 [1.000] -33.3378 [1.000] -33.3377 [1.000] 16.2693 [1.000] 16.2693 [1.000] +[kpt 34 15 2] 16.2693 [1.000] 16.3012 [1.000] 16.3012 [1.000] 16.3012 [1.000] 20.0750 [0.000] +[kpt 34 15 3] 20.0750 [0.000] 20.1044 [0.000] 20.1044 [0.000] 27.6527 [0.000] 27.6527 [0.000] +[kpt 34 15 4] 27.6528 [0.000] 27.6670 [0.000] 27.6670 [0.000] 27.6671 [0.000] Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 15/200 step time: 0.60 scf time: 14.92 secs RMS[dV]: 3.47e-03 ] - - -average potential = 8.64e-17 -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 3 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps - -FERMI ENERGY = 18.16669282 eV -@@ EIGENVALUE SUM = -15.978423 Ha -@@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.324739 Ha -@@ VXC = -35.152133 Ha -@@ EXC = -29.205884 Ha -@@ TOTAL ENERGY = -250.347704 Ha -@@ estimated error = 1.05e-04 Ha -@@ TOTAL MAGNETIZATION = 4.12023177 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.34630250 Bohr mag/cell -Charge density mixing: Broyden - quench: [md: 0/100 scf: 16/200 step time: 0.74 scf time: 15.66 secs RMS[dV]: 3.33e-03 ] + quench: [md: 0/100 scf: 15/200 step time: 0.90 scf time: 23.67 secs RMS[dV]: 3.44e-03 ] -average potential = 3.41e-16 +average potential = 5.27e-16 +Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -Davidson converged in 2 steps Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps @@ -4893,55 +4859,55 @@ Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -FERMI ENERGY = 18.17802217 eV -@@ EIGENVALUE SUM = -15.971154 Ha +FERMI ENERGY = 18.15657648 eV +@@ EIGENVALUE SUM = -15.991106 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.333659 Ha -@@ VXC = -35.157803 Ha -@@ EXC = -29.210053 Ha -@@ TOTAL ENERGY = -250.347854 Ha -@@ estimated error = 6.98e-05 Ha -@@ TOTAL MAGNETIZATION = 4.17025046 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.41476398 Bohr mag/cell +@@ ELECTROSTATIC = -66.309947 Ha +@@ VXC = -35.144655 Ha +@@ EXC = -29.200356 Ha +@@ TOTAL ENERGY = -250.347545 Ha +@@ estimated error = 4.63e-05 Ha +@@ TOTAL MAGNETIZATION = 4.04805508 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 4.25793000 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 17/200 step time: 0.60 scf time: 16.27 secs RMS[dV]: 2.54e-03 ] + quench: [md: 0/100 scf: 16/200 step time: 0.97 scf time: 24.64 secs RMS[dV]: 2.36e-03 ] -average potential = -4.19e-16 -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps +average potential = -3.78e-16 +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 3 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 3 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 3 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps -FERMI ENERGY = 18.19424330 eV -@@ EIGENVALUE SUM = -15.964431 Ha +FERMI ENERGY = 18.20047602 eV +@@ EIGENVALUE SUM = -15.950027 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.341758 Ha -@@ VXC = -35.162593 Ha -@@ EXC = -29.213566 Ha -@@ TOTAL ENERGY = -250.347954 Ha -@@ estimated error = 3.58e-05 Ha -@@ TOTAL MAGNETIZATION = 4.21977195 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.47020832 Bohr mag/cell +@@ ELECTROSTATIC = -66.358619 Ha +@@ VXC = -35.171051 Ha +@@ EXC = -29.219794 Ha +@@ TOTAL ENERGY = -250.348180 Ha +@@ estimated error = 5.01e-05 Ha +@@ TOTAL MAGNETIZATION = 4.30019122 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 4.56113486 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 18/200 step time: 0.65 scf time: 16.91 secs RMS[dV]: 1.74e-03 ] + quench: [md: 0/100 scf: 17/200 step time: 1.84 scf time: 26.49 secs RMS[dV]: 2.82e-03 ] -average potential = 6.83e-16 +average potential = 3.07e-17 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -4952,35 +4918,69 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps +Davidson converged in 1 steps +Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps + +FERMI ENERGY = 18.19020787 eV +@@ EIGENVALUE SUM = -15.945188 Ha +@@ ION_ION = -173.990792 Ha +@@ ELECTROSTATIC = -66.365050 Ha +@@ VXC = -35.176605 Ha +@@ EXC = -29.223856 Ha +@@ TOTAL ENERGY = -250.348280 Ha +@@ estimated error = 2.68e-05 Ha +@@ TOTAL MAGNETIZATION = 4.35288172 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 4.63117205 Bohr mag/cell +Charge density mixing: Broyden + quench: [md: 0/100 scf: 18/200 step time: 1.09 scf time: 27.57 secs RMS[dV]: 1.59e-03 ] + + +average potential = -7.39e-17 +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps Davidson converged in 2 steps Davidson converged in 2 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps -FERMI ENERGY = 18.18633622 eV -@@ EIGENVALUE SUM = -15.947942 Ha +FERMI ENERGY = 18.18826071 eV +@@ EIGENVALUE SUM = -15.956730 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.362422 Ha -@@ VXC = -35.176976 Ha -@@ EXC = -29.224079 Ha -@@ TOTAL ENERGY = -250.348258 Ha -@@ estimated error = 2.59e-05 Ha -@@ TOTAL MAGNETIZATION = 4.37664711 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.64290947 Bohr mag/cell +@@ ELECTROSTATIC = -66.352317 Ha +@@ VXC = -35.172170 Ha +@@ EXC = -29.220559 Ha +@@ TOTAL ENERGY = -250.348228 Ha +@@ estimated error = 1.27e-05 Ha +@@ TOTAL MAGNETIZATION = 4.31143070 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 4.59576866 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 19/200 step time: 0.99 scf time: 17.90 secs RMS[dV]: 1.76e-03 ] + quench: [md: 0/100 scf: 19/200 step time: 1.13 scf time: 28.70 secs RMS[dV]: 1.03e-03 ] -average potential = -1.52e-16 +average potential = -1.43e-16 +Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -Davidson converged in 3 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -4995,20 +4995,20 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 18.18605530 eV -@@ EIGENVALUE SUM = -15.961497 Ha +FERMI ENERGY = 18.18585154 eV +@@ EIGENVALUE SUM = -15.942016 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.343947 Ha -@@ VXC = -35.160165 Ha -@@ EXC = -29.211800 Ha -@@ TOTAL ENERGY = -250.347870 Ha -@@ estimated error = 3.62e-05 Ha -@@ TOTAL MAGNETIZATION = 4.17378047 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.42501469 Bohr mag/cell +@@ ELECTROSTATIC = -66.369433 Ha +@@ VXC = -35.180806 Ha +@@ EXC = -29.226913 Ha +@@ TOTAL ENERGY = -250.348347 Ha +@@ estimated error = 3.03e-06 Ha +@@ TOTAL MAGNETIZATION = 4.39451407 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 4.68438245 Bohr mag/cell Charge density mixing: Broyden WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 6 files = 5.7 Mb -WriteData: writing took 0.1 seconds, writing speed 92.791 Mbps +WriteData: total size of each of the 4 files = 8.5 Mb +WriteData: writing took 0.1 seconds, writing speed 73.014 Mbps WriteRestart: writing took 0.1 seconds @@ -5017,19 +5017,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 0 20 0] -69.9394 [1.000] -69.7441 [1.000] -36.0138 [1.000] -36.0138 [1.000] -36.0138 [1.000] -[kpt 0 20 1] -35.6881 [1.000] -35.6881 [1.000] -35.6881 [1.000] 9.6681 [1.000] 13.3458 [1.000] -[kpt 0 20 2] 13.3458 [1.000] 15.8868 [1.000] 15.8868 [1.000] 15.8868 [1.000] 17.1506 [1.000] -[kpt 0 20 3] 17.1506 [1.000] 18.3241 [0.000] 18.3241 [0.000] 18.3241 [0.000] 27.9773 [0.000] -[kpt 0 20 4] 27.9773 [0.000] 27.9773 [0.000] 33.7766 [0.000] 33.7766 [0.000] +[kpt 0 20 0] -69.9539 [1.000] -69.8178 [1.000] -36.0420 [1.000] -36.0420 [1.000] -36.0420 [1.000] +[kpt 0 20 1] -35.7467 [1.000] -35.7467 [1.000] -35.7467 [1.000] 9.6750 [1.000] 13.3384 [1.000] +[kpt 0 20 2] 13.3384 [1.000] 15.8392 [1.000] 15.8392 [1.000] 15.8392 [1.000] 17.1317 [1.000] +[kpt 0 20 3] 17.1317 [1.000] 18.2678 [0.000] 18.2678 [0.000] 18.2678 [0.000] 27.9750 [0.000] +[kpt 0 20 4] 27.9750 [0.000] 27.9750 [0.000] 33.7856 [0.000] 33.7856 [0.000] ------------ SPIN DOWN -------------- -[kpt 0 20 0] -67.2373 [1.000] -67.0879 [1.000] -33.4101 [1.000] -33.4101 [1.000] -33.4101 [1.000] -[kpt 0 20 1] -33.0826 [1.000] -33.0826 [1.000] -33.0826 [1.000] 9.8089 [1.000] 15.0977 [1.000] -[kpt 0 20 2] 15.0977 [1.000] 17.7949 [1.000] 17.7949 [1.000] 17.7949 [1.000] 19.8286 [0.000] -[kpt 0 20 3] 19.8287 [0.000] 20.5340 [0.000] 20.5340 [0.000] 20.5340 [0.000] 28.2279 [0.000] -[kpt 0 20 4] 28.2279 [0.000] 28.2279 [0.000] 34.8312 [0.000] 34.8312 [0.000] +[kpt 0 20 0] -67.1254 [1.000] -66.9757 [1.000] -33.3030 [1.000] -33.3030 [1.000] -33.3030 [1.000] +[kpt 0 20 1] -32.9742 [1.000] -32.9742 [1.000] -32.9742 [1.000] 9.8052 [1.000] 15.1310 [1.000] +[kpt 0 20 2] 15.1310 [1.000] 17.8947 [1.000] 17.8947 [1.000] 17.8947 [1.000] 19.8971 [0.000] +[kpt 0 20 3] 19.8971 [0.000] 20.6496 [0.000] 20.6496 [0.000] 20.6496 [0.000] 28.2378 [0.000] +[kpt 0 20 4] 28.2378 [0.000] 28.2378 [0.000] 34.8575 [0.000] 34.8575 [0.000] @@ -5039,19 +5039,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 1 20 0] -69.9352 [1.000] -69.7469 [1.000] -36.0131 [1.000] -36.0030 [1.000] -36.0030 [1.000] -[kpt 1 20 1] -35.7078 [1.000] -35.6975 [1.000] -35.6975 [1.000] 9.9906 [1.000] 13.4838 [1.000] -[kpt 1 20 2] 13.4840 [1.000] 15.8851 [1.000] 15.8851 [1.000] 15.9748 [1.000] 17.0038 [1.000] -[kpt 1 20 3] 17.2079 [1.000] 18.0593 [1.000] 18.0593 [1.000] 18.2271 [-0.010] 26.0822 [0.000] -[kpt 1 20 4] 28.5838 [0.000] 28.5838 [0.000] 33.8632 [0.000] 34.9950 [0.000] +[kpt 1 20 0] -69.9480 [1.000] -69.8222 [1.000] -36.0402 [1.000] -36.0302 [1.000] -36.0302 [1.000] +[kpt 1 20 1] -35.7675 [1.000] -35.7573 [1.000] -35.7573 [1.000] 9.9975 [1.000] 13.4762 [1.000] +[kpt 1 20 2] 13.4767 [1.000] 15.8379 [1.000] 15.8379 [1.000] 15.9271 [1.000] 16.9853 [1.000] +[kpt 1 20 3] 17.1888 [1.000] 18.0046 [1.000] 18.0046 [1.000] 18.1709 [0.964] 26.0801 [0.000] +[kpt 1 20 4] 28.5798 [0.000] 28.5798 [0.000] 33.8725 [0.000] 35.0030 [0.000] ------------ SPIN DOWN -------------- -[kpt 1 20 0] -67.2309 [1.000] -67.0927 [1.000] -33.4086 [1.000] -33.3970 [1.000] -33.3970 [1.000] -[kpt 1 20 1] -33.1062 [1.000] -33.0943 [1.000] -33.0943 [1.000] 10.1341 [1.000] 15.2049 [1.000] -[kpt 1 20 2] 15.2613 [1.000] 17.7812 [1.000] 17.7812 [1.000] 17.8928 [1.000] 19.6374 [0.000] -[kpt 1 20 3] 19.8999 [0.000] 20.1833 [0.000] 20.1833 [0.000] 20.4234 [0.000] 26.6194 [0.000] -[kpt 1 20 4] 28.9235 [0.000] 28.9235 [0.000] 34.8895 [0.000] 35.8359 [0.000] +[kpt 1 20 0] -67.1189 [1.000] -66.9806 [1.000] -33.3014 [1.000] -33.2897 [1.000] -33.2897 [1.000] +[kpt 1 20 1] -32.9980 [1.000] -32.9860 [1.000] -32.9860 [1.000] 10.1304 [1.000] 15.2373 [1.000] +[kpt 1 20 2] 15.2955 [1.000] 17.8801 [1.000] 17.8801 [1.000] 17.9931 [1.000] 19.7040 [0.000] +[kpt 1 20 3] 19.9691 [0.000] 20.2932 [0.000] 20.2932 [0.000] 20.5382 [0.000] 26.6366 [0.000] +[kpt 1 20 4] 28.9392 [0.000] 28.9392 [0.000] 34.9149 [0.000] 35.8553 [0.000] @@ -5061,19 +5061,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 2 20 0] -69.9242 [1.000] -69.7542 [1.000] -36.0081 [1.000] -35.9737 [1.000] -35.9737 [1.000] -[kpt 2 20 1] -35.7588 [1.000] -35.7238 [1.000] -35.7238 [1.000] 10.9095 [1.000] 13.8005 [1.000] -[kpt 2 20 2] 13.8809 [1.000] 15.9099 [1.000] 15.9099 [1.000] 16.2270 [1.000] 16.5841 [1.000] -[kpt 2 20 3] 17.3704 [1.000] 17.4559 [1.000] 17.4559 [1.000] 17.9530 [1.000] 22.9705 [0.000] -[kpt 2 20 4] 30.1993 [0.000] 30.1993 [0.000] 34.1421 [0.000] 35.9949 [0.000] +[kpt 2 20 0] -69.9316 [1.000] -69.8351 [1.000] -36.0309 [1.000] -35.9967 [1.000] -35.9967 [1.000] +[kpt 2 20 1] -35.8226 [1.000] -35.7878 [1.000] -35.7878 [1.000] 10.9163 [1.000] 13.7941 [1.000] +[kpt 2 20 2] 13.8726 [1.000] 15.8641 [1.000] 15.8641 [1.000] 16.1794 [1.000] 16.5667 [1.000] +[kpt 2 20 3] 17.3508 [1.000] 17.4035 [1.000] 17.4035 [1.000] 17.8969 [1.000] 22.9666 [0.000] +[kpt 2 20 4] 30.1922 [0.000] 30.1922 [0.000] 34.1522 [0.000] 36.0016 [0.000] ------------ SPIN DOWN -------------- -[kpt 2 20 0] -67.2128 [1.000] -67.1068 [1.000] -33.3994 [1.000] -33.3598 [1.000] -33.3598 [1.000] -[kpt 2 20 1] -33.1683 [1.000] -33.1279 [1.000] -33.1279 [1.000] 11.0691 [1.000] 15.3719 [1.000] -[kpt 2 20 2] 15.7350 [1.000] 17.7788 [1.000] 17.7788 [1.000] 18.1744 [0.895] 19.0936 [0.000] -[kpt 2 20 3] 19.4352 [0.000] 19.4352 [0.000] 20.0840 [0.000] 20.1110 [0.000] 23.9241 [0.000] -[kpt 2 20 4] 30.6918 [0.000] 30.6918 [0.000] 35.0840 [0.000] 36.6780 [0.000] +[kpt 2 20 0] -67.1007 [1.000] -66.9947 [1.000] -33.2922 [1.000] -33.2524 [1.000] -33.2524 [1.000] +[kpt 2 20 1] -33.0605 [1.000] -33.0198 [1.000] -33.0198 [1.000] 11.0659 [1.000] 15.3995 [1.000] +[kpt 2 20 2] 15.7719 [1.000] 17.8758 [1.000] 17.8758 [1.000] 18.2761 [0.000] 19.1551 [0.000] +[kpt 2 20 3] 19.5366 [0.000] 19.5366 [0.000] 20.1548 [0.000] 20.2238 [0.000] 23.9540 [0.000] +[kpt 2 20 4] 30.7165 [0.000] 30.7165 [0.000] 35.1064 [0.000] 36.6882 [0.000] @@ -5083,19 +5083,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 3 20 0] -69.9122 [1.000] -69.7627 [1.000] -35.9948 [1.000] -35.9361 [1.000] -35.9361 [1.000] -[kpt 3 20 1] -35.8178 [1.000] -35.7584 [1.000] -35.7584 [1.000] 12.2372 [1.000] 13.9765 [1.000] -[kpt 3 20 2] 14.4853 [1.000] 15.9550 [1.000] 16.0315 [1.000] 16.0315 [1.000] 16.6088 [1.000] -[kpt 3 20 3] 16.8226 [1.000] 16.8226 [1.000] 17.5493 [1.000] 17.6716 [1.000] 20.2164 [0.000] -[kpt 3 20 4] 32.4732 [0.000] 32.4732 [0.000] 34.6705 [0.000] 36.6946 [0.000] +[kpt 3 20 0] -69.9078 [1.000] -69.8553 [1.000] -36.0059 [1.000] -35.9473 [1.000] -35.9473 [1.000] +[kpt 3 20 1] -35.8932 [1.000] -35.8341 [1.000] -35.8341 [1.000] 12.2433 [1.000] 13.9730 [1.000] +[kpt 3 20 2] 14.4762 [1.000] 15.9387 [1.000] 15.9886 [1.000] 15.9886 [1.000] 16.5624 [1.000] +[kpt 3 20 3] 16.7700 [1.000] 16.7700 [1.000] 17.4920 [1.000] 17.6529 [1.000] 20.2075 [0.000] +[kpt 3 20 4] 32.4641 [0.000] 32.4641 [0.000] 34.6820 [0.000] 36.7021 [0.000] ------------ SPIN DOWN -------------- -[kpt 3 20 0] -67.1870 [1.000] -67.1286 [1.000] -33.3728 [1.000] -33.3050 [1.000] -33.3050 [1.000] -[kpt 3 20 1] -33.2476 [1.000] -33.1791 [1.000] -33.1791 [1.000] 12.4750 [1.000] 15.1230 [1.000] -[kpt 3 20 2] 16.4659 [1.000] 17.8784 [1.000] 17.8784 [1.000] 18.2882 [0.000] 18.6031 [0.000] -[kpt 3 20 3] 18.7020 [0.000] 18.7020 [0.000] 19.6513 [0.000] 20.3307 [0.000] 21.7959 [0.000] -[kpt 3 20 4] 33.0735 [0.000] 33.0735 [0.000] 35.4730 [0.000] 37.2308 [0.000] +[kpt 3 20 0] -67.0746 [1.000] -67.0169 [1.000] -33.2656 [1.000] -33.1973 [1.000] -33.1973 [1.000] +[kpt 3 20 1] -33.1403 [1.000] -33.0713 [1.000] -33.0713 [1.000] 12.4732 [1.000] 15.1384 [1.000] +[kpt 3 20 2] 16.5073 [1.000] 17.9735 [1.000] 17.9735 [1.000] 18.3428 [0.000] 18.7072 [0.000] +[kpt 3 20 3] 18.7981 [0.000] 18.7981 [0.000] 19.7612 [0.000] 20.4020 [0.000] 21.8448 [0.000] +[kpt 3 20 4] 33.1039 [0.000] 33.1039 [0.000] 35.4906 [0.000] 37.2322 [0.000] @@ -5105,19 +5105,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 4 20 0] -69.9068 [1.000] -69.7666 [1.000] -35.9840 [1.000] -35.9151 [1.000] -35.9151 [1.000] -[kpt 4 20 1] -35.8474 [1.000] -35.7781 [1.000] -35.7781 [1.000] 13.4683 [1.000] 13.5038 [1.000] -[kpt 4 20 2] 15.1653 [1.000] 15.2641 [1.000] 16.2690 [1.000] 16.2690 [1.000] 16.3881 [1.000] -[kpt 4 20 3] 16.3881 [1.000] 17.0094 [1.000] 17.1395 [1.000] 18.3799 [0.000] 18.4705 [0.000] -[kpt 4 20 4] 35.1423 [0.000] 35.1423 [0.000] 35.1472 [0.000] 35.1472 [0.000] +[kpt 4 20 0] -69.8841 [1.000] -69.8775 [1.000] -35.9622 [1.000] -35.9556 [1.000] -35.8934 [1.000] +[kpt 4 20 1] -35.8934 [1.000] -35.8868 [1.000] -35.8868 [1.000] 13.4874 [1.000] 13.4895 [1.000] +[kpt 4 20 2] 15.1996 [1.000] 15.2047 [1.000] 16.2783 [1.000] 16.2783 [1.000] 16.2843 [1.000] +[kpt 4 20 3] 16.2843 [1.000] 17.0194 [1.000] 17.0260 [1.000] 18.4078 [0.000] 18.4121 [0.000] +[kpt 4 20 4] 35.1347 [0.000] 35.1348 [0.000] 35.1355 [0.000] 35.1355 [0.000] ------------ SPIN DOWN -------------- -[kpt 4 20 0] -67.1630 [1.000] -67.1509 [1.000] -33.3268 [1.000] -33.3153 [1.000] -33.2471 [1.000] -[kpt 4 20 1] -33.2471 [1.000] -33.2356 [1.000] -33.2356 [1.000] 14.0303 [1.000] 14.0306 [1.000] -[kpt 4 20 2] 17.3598 [1.000] 17.3621 [1.000] 18.1623 [1.049] 18.1623 [1.049] 18.1792 [0.756] -[kpt 4 20 3] 18.1792 [0.755] 19.1112 [0.000] 19.1303 [0.000] 20.7365 [0.000] 20.7369 [0.000] -[kpt 4 20 4] 35.7847 [0.000] 35.7847 [0.000] 35.7848 [0.000] 35.7848 [0.000] +[kpt 4 20 0] -67.0483 [1.000] -67.0414 [1.000] -33.2172 [1.000] -33.2106 [1.000] -33.1369 [1.000] +[kpt 4 20 1] -33.1369 [1.000] -33.1302 [1.000] -33.1302 [1.000] 14.0329 [1.000] 14.0340 [1.000] +[kpt 4 20 2] 17.4062 [1.000] 17.4106 [1.000] 18.2623 [0.001] 18.2623 [0.001] 18.2680 [0.000] +[kpt 4 20 3] 18.2680 [0.000] 19.2245 [0.000] 19.2309 [0.000] 20.8001 [0.000] 20.8048 [0.000] +[kpt 4 20 4] 35.8167 [0.000] 35.8167 [0.000] 35.8170 [0.000] 35.8170 [0.000] @@ -5127,19 +5127,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 5 20 0] -69.9313 [1.000] -69.7492 [1.000] -36.0299 [1.000] -35.9932 [1.000] -35.9779 [1.000] -[kpt 5 20 1] -35.7424 [1.000] -35.7061 [1.000] -35.6888 [1.000] 10.3038 [1.000] 13.6003 [1.000] -[kpt 5 20 2] 13.6345 [1.000] 15.7165 [1.000] 15.8553 [1.000] 16.2260 [1.000] 17.0088 [1.000] -[kpt 5 20 3] 17.1658 [1.000] 17.6214 [1.000] 17.8004 [1.000] 18.3633 [0.000] 26.1873 [0.000] -[kpt 5 20 4] 27.0336 [0.000] 29.1320 [0.000] 34.4656 [0.000] 36.1210 [0.000] +[kpt 5 20 0] -69.9425 [1.000] -69.8262 [1.000] -36.0589 [1.000] -36.0191 [1.000] -35.9994 [1.000] +[kpt 5 20 1] -35.8077 [1.000] -35.7670 [1.000] -35.7466 [1.000] 10.3106 [1.000] 13.5926 [1.000] +[kpt 5 20 2] 13.6272 [1.000] 15.6696 [1.000] 15.8099 [1.000] 16.1789 [1.000] 16.9892 [1.000] +[kpt 5 20 3] 17.1467 [1.000] 17.5672 [1.000] 17.7474 [1.000] 18.3071 [0.000] 26.1858 [0.000] +[kpt 5 20 4] 27.0278 [0.000] 29.1269 [0.000] 34.4743 [0.000] 36.1293 [0.000] ------------ SPIN DOWN -------------- -[kpt 5 20 0] -67.2248 [1.000] -67.0971 [1.000] -33.4294 [1.000] -33.3847 [1.000] -33.3631 [1.000] -[kpt 5 20 1] -33.1510 [1.000] -33.1050 [1.000] -33.0826 [1.000] 10.4513 [1.000] 15.3598 [1.000] -[kpt 5 20 2] 15.3670 [1.000] 17.5879 [1.000] 17.7370 [1.000] 18.1689 [0.999] 19.6311 [0.000] -[kpt 5 20 3] 19.6607 [0.000] 19.8455 [0.000] 19.8462 [0.000] 20.5784 [0.000] 26.8090 [0.000] -[kpt 5 20 4] 27.6476 [0.000] 29.5270 [0.000] 35.3683 [0.000] 36.8135 [0.000] +[kpt 5 20 0] -67.1128 [1.000] -66.9850 [1.000] -33.3224 [1.000] -33.2774 [1.000] -33.2557 [1.000] +[kpt 5 20 1] -33.0430 [1.000] -32.9967 [1.000] -32.9743 [1.000] 10.4478 [1.000] 15.3923 [1.000] +[kpt 5 20 2] 15.4012 [1.000] 17.6854 [1.000] 17.8336 [1.000] 18.2704 [0.000] 19.6987 [0.000] +[kpt 5 20 3] 19.7658 [0.000] 19.9142 [0.000] 19.9502 [0.000] 20.6943 [0.000] 26.8289 [0.000] +[kpt 5 20 4] 27.6729 [0.000] 29.5459 [0.000] 35.3895 [0.000] 36.8296 [0.000] @@ -5149,19 +5149,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 6 20 0] -69.9215 [1.000] -69.7555 [1.000] -36.0382 [1.000] -35.9664 [1.000] -35.9490 [1.000] -[kpt 6 20 1] -35.7928 [1.000] -35.7297 [1.000] -35.7013 [1.000] 11.1881 [1.000] 13.8886 [1.000] -[kpt 6 20 2] 14.0225 [1.000] 15.6125 [1.000] 15.8010 [1.000] 16.5895 [1.000] 16.7595 [1.000] -[kpt 6 20 3] 16.9700 [1.000] 17.2470 [1.000] 17.3089 [1.000] 18.2620 [0.001] 23.3223 [0.000] -[kpt 6 20 4] 28.0864 [0.000] 30.6323 [0.000] 34.8558 [0.000] 36.7943 [0.000] +[kpt 6 20 0] -69.9271 [1.000] -69.8380 [1.000] -36.0664 [1.000] -35.9880 [1.000] -35.9537 [1.000] +[kpt 6 20 1] -35.8748 [1.000] -35.7950 [1.000] -35.7598 [1.000] 11.1943 [1.000] 13.8806 [1.000] +[kpt 6 20 2] 14.0148 [1.000] 15.5664 [1.000] 15.7613 [1.000] 16.5489 [1.000] 16.7374 [1.000] +[kpt 6 20 3] 16.9111 [1.000] 17.1971 [1.000] 17.2891 [1.000] 18.2062 [-0.032] 23.3179 [0.000] +[kpt 6 20 4] 28.0796 [0.000] 30.6249 [0.000] 34.8649 [0.000] 36.7992 [0.000] ------------ SPIN DOWN -------------- -[kpt 6 20 0] -67.2080 [1.000] -67.1099 [1.000] -33.4386 [1.000] -33.3501 [1.000] -33.3127 [1.000] -[kpt 6 20 1] -33.2261 [1.000] -33.1359 [1.000] -33.0973 [1.000] 11.3595 [1.000] 15.5172 [1.000] -[kpt 6 20 2] 15.8021 [1.000] 17.4505 [1.000] 17.6500 [1.000] 18.5776 [0.000] 18.8863 [0.000] -[kpt 6 20 3] 19.1961 [0.000] 19.2695 [0.000] 20.0097 [0.000] 20.4570 [0.000] 24.3071 [0.000] -[kpt 6 20 4] 28.8420 [0.000] 31.1357 [0.000] 35.6486 [0.000] 37.2337 [0.000] +[kpt 6 20 0] -67.0959 [1.000] -66.9979 [1.000] -33.3317 [1.000] -33.2427 [1.000] -33.2050 [1.000] +[kpt 6 20 1] -33.1187 [1.000] -33.0278 [1.000] -32.9890 [1.000] 11.3568 [1.000] 15.5468 [1.000] +[kpt 6 20 2] 15.8380 [1.000] 17.5459 [1.000] 17.7400 [1.000] 18.6811 [0.000] 18.9847 [0.000] +[kpt 6 20 3] 19.2914 [0.000] 19.3365 [0.000] 20.0803 [0.000] 20.5718 [0.000] 24.3399 [0.000] +[kpt 6 20 4] 28.8737 [0.000] 31.1608 [0.000] 35.6653 [0.000] 37.2447 [0.000] @@ -5171,19 +5171,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 7 20 0] -69.9108 [1.000] -69.7626 [1.000] -36.0286 [1.000] -35.9491 [1.000] -35.9326 [1.000] -[kpt 7 20 1] -35.8133 [1.000] -35.7603 [1.000] -35.7322 [1.000] 12.4349 [1.000] 14.0391 [1.000] -[kpt 7 20 2] 14.5598 [1.000] 15.6491 [1.000] 15.6546 [1.000] 16.3385 [1.000] 16.5106 [1.000] -[kpt 7 20 3] 16.7802 [1.000] 17.0428 [1.000] 17.6262 [1.000] 17.9455 [1.000] 20.4918 [0.000] -[kpt 7 20 4] 29.9011 [0.000] 32.8064 [0.000] 34.2884 [0.000] 35.4439 [0.000] +[kpt 7 20 0] -69.9051 [1.000] -69.8565 [1.000] -36.0525 [1.000] -35.9493 [1.000] -35.9422 [1.000] +[kpt 7 20 1] -35.8998 [1.000] -35.8376 [1.000] -35.7950 [1.000] 12.4390 [1.000] 14.0327 [1.000] +[kpt 7 20 2] 14.5508 [1.000] 15.6097 [1.000] 15.6235 [1.000] 16.2953 [1.000] 16.4801 [1.000] +[kpt 7 20 3] 16.7313 [1.000] 16.9873 [1.000] 17.6072 [1.000] 17.8899 [1.000] 20.4825 [0.000] +[kpt 7 20 4] 29.8945 [0.000] 32.7972 [0.000] 34.2888 [0.000] 35.4538 [0.000] ------------ SPIN DOWN -------------- -[kpt 7 20 0] -67.1840 [1.000] -67.1299 [1.000] -33.4241 [1.000] -33.3100 [1.000] -33.2993 [1.000] -[kpt 7 20 1] -33.2525 [1.000] -33.1830 [1.000] -33.1364 [1.000] 12.7107 [1.000] 15.2384 [1.000] -[kpt 7 20 2] 16.4430 [1.000] 17.4690 [1.000] 17.5307 [1.000] 18.1893 [0.377] 18.7418 [0.000] -[kpt 7 20 3] 18.7708 [0.000] 19.0657 [0.000] 20.0890 [0.000] 20.2776 [0.000] 22.0222 [0.000] -[kpt 7 20 4] 30.7119 [0.000] 33.3984 [0.000] 34.9284 [0.000] 36.0807 [0.000] +[kpt 7 20 0] -67.0715 [1.000] -67.0182 [1.000] -33.3171 [1.000] -33.2024 [1.000] -33.1916 [1.000] +[kpt 7 20 1] -33.1451 [1.000] -33.0751 [1.000] -33.0283 [1.000] 12.7104 [1.000] 15.2577 [1.000] +[kpt 7 20 2] 16.4843 [1.000] 17.5627 [1.000] 17.6057 [1.000] 18.2839 [0.000] 18.8326 [0.000] +[kpt 7 20 3] 18.8426 [0.000] 19.1715 [0.000] 20.2009 [0.000] 20.3487 [0.000] 22.0717 [0.000] +[kpt 7 20 4] 30.7455 [0.000] 33.4281 [0.000] 34.9500 [0.000] 36.0910 [0.000] @@ -5193,19 +5193,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 8 20 0] -69.9060 [1.000] -69.7659 [1.000] -36.0106 [1.000] -35.9731 [1.000] -35.9143 [1.000] -[kpt 8 20 1] -35.7974 [1.000] -35.7773 [1.000] -35.7595 [1.000] 13.5540 [1.000] 13.5791 [1.000] -[kpt 8 20 2] 15.1323 [1.000] 15.2060 [1.000] 15.8697 [1.000] 15.9141 [1.000] 16.5287 [1.000] -[kpt 8 20 3] 16.5986 [1.000] 17.4830 [1.000] 17.5368 [1.000] 18.4712 [0.000] 18.5505 [0.000] -[kpt 8 20 4] 31.9848 [0.000] 31.9970 [0.000] 35.4150 [0.000] 35.4225 [0.000] +[kpt 8 20 0] -69.8834 [1.000] -69.8767 [1.000] -36.0136 [1.000] -36.0113 [1.000] -35.8925 [1.000] +[kpt 8 20 1] -35.8860 [1.000] -35.8456 [1.000] -35.8433 [1.000] 13.5644 [1.000] 13.5660 [1.000] +[kpt 8 20 2] 15.1534 [1.000] 15.1572 [1.000] 15.8460 [1.000] 15.8483 [1.000] 16.5204 [1.000] +[kpt 8 20 3] 16.5240 [1.000] 17.4542 [1.000] 17.4569 [1.000] 18.4936 [0.000] 18.4973 [0.000] +[kpt 8 20 4] 31.9864 [0.000] 31.9874 [0.000] 35.4084 [0.000] 35.4094 [0.000] ------------ SPIN DOWN -------------- -[kpt 8 20 0] -67.1622 [1.000] -67.1500 [1.000] -33.3822 [1.000] -33.3781 [1.000] -33.2462 [1.000] -[kpt 8 20 1] -33.2346 [1.000] -33.1934 [1.000] -33.1893 [1.000] 14.1834 [1.000] 14.1843 [1.000] -[kpt 8 20 2] 17.1218 [1.000] 17.1272 [1.000] 17.7020 [1.000] 17.7088 [1.000] 18.5756 [0.000] -[kpt 8 20 3] 18.5881 [0.000] 19.5885 [0.000] 19.5972 [0.000] 20.7585 [0.000] 20.7586 [0.000] -[kpt 8 20 4] 32.7598 [0.000] 32.7605 [0.000] 36.0495 [0.000] 36.0500 [0.000] +[kpt 8 20 0] -67.0474 [1.000] -67.0406 [1.000] -33.2742 [1.000] -33.2718 [1.000] -33.1359 [1.000] +[kpt 8 20 1] -33.1292 [1.000] -33.0847 [1.000] -33.0823 [1.000] 14.1900 [1.000] 14.1909 [1.000] +[kpt 8 20 2] 17.1760 [1.000] 17.1779 [1.000] 17.7974 [1.000] 17.7997 [1.000] 18.6658 [0.000] +[kpt 8 20 3] 18.6685 [0.000] 19.7002 [0.000] 19.7031 [0.000] 20.8215 [0.000] 20.8260 [0.000] +[kpt 8 20 4] 32.7896 [0.000] 32.7900 [0.000] 36.0810 [0.000] 36.0812 [0.000] @@ -5215,19 +5215,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 9 20 0] -69.9145 [1.000] -69.7587 [1.000] -36.0691 [1.000] -35.9556 [1.000] -35.9471 [1.000] -[kpt 9 20 1] -35.8069 [1.000] -35.7455 [1.000] -35.6902 [1.000] 11.9355 [1.000] 13.9638 [1.000] -[kpt 9 20 2] 14.4974 [1.000] 15.3215 [1.000] 15.7398 [1.000] 16.2653 [1.000] 16.8905 [1.000] -[kpt 9 20 3] 16.9789 [1.000] 17.1213 [1.000] 17.2206 [1.000] 18.4587 [0.000] 23.2867 [0.000] -[kpt 9 20 4] 26.0005 [0.000] 31.8749 [0.000] 33.8502 [0.000] 35.1804 [0.000] +[kpt 9 20 0] -69.9149 [1.000] -69.8466 [1.000] -36.0995 [1.000] -35.9637 [1.000] -35.9539 [1.000] +[kpt 9 20 1] -35.8953 [1.000] -35.8158 [1.000] -35.7465 [1.000] 11.9391 [1.000] 13.9528 [1.000] +[kpt 9 20 2] 14.4899 [1.000] 15.2761 [1.000] 15.7095 [1.000] 16.2227 [1.000] 16.8469 [1.000] +[kpt 9 20 3] 16.9502 [1.000] 17.0652 [1.000] 17.2008 [1.000] 18.4026 [0.000] 23.2852 [0.000] +[kpt 9 20 4] 25.9873 [0.000] 31.8666 [0.000] 33.8497 [0.000] 35.1903 [0.000] ------------ SPIN DOWN -------------- -[kpt 9 20 0] -67.1946 [1.000] -67.1191 [1.000] -33.4759 [1.000] -33.3230 [1.000] -33.3151 [1.000] -[kpt 9 20 1] -33.2476 [1.000] -33.1589 [1.000] -33.0827 [1.000] 12.1720 [1.000] 15.6073 [1.000] -[kpt 9 20 2] 16.1479 [1.000] 17.1130 [1.000] 17.4627 [1.000] 18.1073 [1.000] 18.8786 [0.000] -[kpt 9 20 3] 19.1550 [0.000] 19.4863 [0.000] 19.9144 [0.000] 20.6865 [0.000] 24.2827 [0.000] -[kpt 9 20 4] 27.0795 [0.000] 32.4100 [0.000] 34.4968 [0.000] 35.8364 [0.000] +[kpt 9 20 0] -67.0824 [1.000] -67.0072 [1.000] -33.3692 [1.000] -33.2154 [1.000] -33.2074 [1.000] +[kpt 9 20 1] -33.1402 [1.000] -33.0509 [1.000] -32.9743 [1.000] 12.1718 [1.000] 15.6453 [1.000] +[kpt 9 20 2] 16.1777 [1.000] 17.2057 [1.000] 17.5402 [1.000] 18.2014 [0.024] 18.9648 [0.000] +[kpt 9 20 3] 19.2613 [0.000] 19.5607 [0.000] 19.9843 [0.000] 20.8031 [0.000] 24.3143 [0.000] +[kpt 9 20 4] 27.1269 [0.000] 32.4364 [0.000] 34.5194 [0.000] 35.8464 [0.000] @@ -5237,19 +5237,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 10 20 0] -69.9073 [1.000] -69.7624 [1.000] -36.0781 [1.000] -36.0077 [1.000] -35.9239 [1.000] -[kpt 10 20 1] -35.7746 [1.000] -35.7652 [1.000] -35.7020 [1.000] 12.8476 [1.000] 13.8832 [1.000] -[kpt 10 20 2] 15.0900 [1.000] 15.2085 [1.000] 15.6905 [1.000] 15.8270 [1.000] 16.7812 [1.000] -[kpt 10 20 3] 16.9731 [1.000] 17.4879 [1.000] 17.6288 [1.000] 18.3764 [0.000] 20.9632 [0.000] -[kpt 10 20 4] 26.9375 [0.000] 31.1418 [0.000] 33.7864 [0.000] 35.6095 [0.000] +[kpt 10 20 0] -69.8976 [1.000] -69.8602 [1.000] -36.1079 [1.000] -36.0294 [1.000] -35.9281 [1.000] +[kpt 10 20 1] -35.8479 [1.000] -35.8395 [1.000] -35.7587 [1.000] 12.8440 [1.000] 13.8692 [1.000] +[kpt 10 20 2] 15.0827 [1.000] 15.1640 [1.000] 15.6464 [1.000] 15.8103 [1.000] 16.7439 [1.000] +[kpt 10 20 3] 16.9386 [1.000] 17.4686 [1.000] 17.5743 [1.000] 18.3205 [0.000] 20.9569 [0.000] +[kpt 10 20 4] 26.9257 [0.000] 31.1369 [0.000] 33.7771 [0.000] 35.6213 [0.000] ------------ SPIN DOWN -------------- -[kpt 10 20 0] -67.1759 [1.000] -67.1338 [1.000] -33.4860 [1.000] -33.3992 [1.000] -33.2836 [1.000] -[kpt 10 20 1] -33.1942 [1.000] -33.1860 [1.000] -33.0963 [1.000] 13.3122 [1.000] 15.2449 [1.000] -[kpt 10 20 2] 16.7187 [1.000] 16.9684 [1.000] 17.3720 [1.000] 17.4694 [1.000] 18.9290 [0.000] -[kpt 10 20 3] 19.3405 [0.000] 19.7288 [0.000] 20.1318 [0.000] 20.5876 [0.000] 22.3369 [0.000] -[kpt 10 20 4] 28.0149 [0.000] 31.9571 [0.000] 34.3624 [0.000] 36.0882 [0.000] +[kpt 10 20 0] -67.0633 [1.000] -67.0222 [1.000] -33.3794 [1.000] -33.2922 [1.000] -33.1757 [1.000] +[kpt 10 20 1] -33.0864 [1.000] -33.0781 [1.000] -32.9880 [1.000] 13.3188 [1.000] 15.2797 [1.000] +[kpt 10 20 2] 16.7498 [1.000] 17.0591 [1.000] 17.4310 [1.000] 17.5605 [1.000] 19.0108 [0.000] +[kpt 10 20 3] 19.4190 [0.000] 19.8385 [0.000] 20.2027 [0.000] 20.7033 [0.000] 22.3829 [0.000] +[kpt 10 20 4] 28.0616 [0.000] 31.9890 [0.000] 34.3907 [0.000] 36.0903 [0.000] @@ -5259,19 +5259,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 11 20 0] -69.9041 [1.000] -69.7640 [1.000] -36.0634 [1.000] -36.0489 [1.000] -35.9123 [1.000] -[kpt 11 20 1] -35.7753 [1.000] -35.7407 [1.000] -35.7260 [1.000] 13.5276 [1.000] 13.5284 [1.000] -[kpt 11 20 2] 15.3193 [1.000] 15.3336 [1.000] 15.5687 [1.000] 15.6406 [1.000] 16.9127 [1.000] -[kpt 11 20 3] 16.9230 [1.000] 18.0622 [1.000] 18.0819 [1.000] 18.6779 [0.000] 18.7313 [0.000] -[kpt 11 20 4] 28.8147 [0.000] 28.8209 [0.000] 36.2142 [0.000] 36.4062 [0.000] +[kpt 11 20 0] -69.8815 [1.000] -69.8748 [1.000] -36.0846 [1.000] -36.0839 [1.000] -35.8906 [1.000] +[kpt 11 20 1] -35.8840 [1.000] -35.7922 [1.000] -35.7914 [1.000] 13.5158 [1.000] 13.5161 [1.000] +[kpt 11 20 2] 15.2819 [1.000] 15.2826 [1.000] 15.5933 [1.000] 15.5970 [1.000] 16.8832 [1.000] +[kpt 11 20 3] 16.8839 [1.000] 18.0164 [1.000] 18.0174 [1.000] 18.6897 [0.000] 18.6921 [0.000] +[kpt 11 20 4] 28.8087 [0.000] 28.8095 [0.000] 36.1957 [0.000] 36.4140 [0.000] ------------ SPIN DOWN -------------- -[kpt 11 20 0] -67.1601 [1.000] -67.1479 [1.000] -33.4608 [1.000] -33.4595 [1.000] -33.2438 [1.000] -[kpt 11 20 1] -33.2323 [1.000] -33.1338 [1.000] -33.1324 [1.000] 14.4381 [1.000] 14.4415 [1.000] -[kpt 11 20 2] 17.0786 [1.000] 17.0808 [1.000] 17.1871 [1.000] 17.1914 [1.000] 19.1606 [0.000] -[kpt 11 20 3] 19.1698 [0.000] 20.2327 [0.000] 20.2360 [0.000] 20.7577 [0.000] 20.7580 [0.000] -[kpt 11 20 4] 29.7810 [0.000] 29.7832 [0.000] 36.6902 [0.000] 36.8119 [0.000] +[kpt 11 20 0] -67.0453 [1.000] -67.0384 [1.000] -33.3539 [1.000] -33.3531 [1.000] -33.1335 [1.000] +[kpt 11 20 1] -33.1269 [1.000] -33.0254 [1.000] -33.0246 [1.000] 14.4605 [1.000] 14.4607 [1.000] +[kpt 11 20 2] 17.1693 [1.000] 17.1701 [1.000] 17.2281 [1.000] 17.2293 [1.000] 19.2467 [0.000] +[kpt 11 20 3] 19.2471 [0.000] 20.3468 [0.000] 20.3480 [0.000] 20.8191 [0.000] 20.8233 [0.000] +[kpt 11 20 4] 29.8223 [0.000] 29.8224 [0.000] 36.6847 [0.000] 36.8425 [0.000] @@ -5281,19 +5281,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.000000 0.375000 0 ------------- SPIN UP --------------- -[kpt 12 20 0] -69.9037 [1.000] -69.7622 [1.000] -36.1084 [1.000] -36.0690 [1.000] -35.9145 [1.000] -[kpt 12 20 1] -35.7708 [1.000] -35.7323 [1.000] -35.6914 [1.000] 13.1384 [1.000] 13.5854 [1.000] -[kpt 12 20 2] 14.9469 [1.000] 15.1926 [1.000] 15.9030 [1.000] 16.7416 [1.000] 16.9372 [1.000] -[kpt 12 20 3] 17.2534 [1.000] 17.3029 [1.000] 18.1288 [0.995] 18.5553 [0.000] 20.5267 [0.000] -[kpt 12 20 4] 25.5863 [0.000] 28.4480 [0.000] 35.3481 [0.000] 35.8119 [0.000] +[kpt 12 20 0] -69.8876 [1.000] -69.8666 [1.000] -36.1399 [1.000] -36.0976 [1.000] -35.9080 [1.000] +[kpt 12 20 1] -35.8642 [1.000] -35.7903 [1.000] -35.7464 [1.000] 13.1248 [1.000] 13.5673 [1.000] +[kpt 12 20 2] 14.9030 [1.000] 15.1489 [1.000] 15.8950 [1.000] 16.7433 [1.000] 16.8987 [1.000] +[kpt 12 20 3] 17.2213 [1.000] 17.2818 [1.000] 18.0735 [1.000] 18.4991 [0.000] 20.5263 [0.000] +[kpt 12 20 4] 25.5676 [0.000] 28.4380 [0.000] 35.3385 [0.000] 35.8262 [0.000] ------------ SPIN DOWN -------------- -[kpt 12 20 0] -67.1652 [1.000] -67.1402 [1.000] -33.5221 [1.000] -33.4754 [1.000] -33.2613 [1.000] -[kpt 12 20 1] -33.2120 [1.000] -33.1315 [1.000] -33.0827 [1.000] 13.9832 [1.000] 14.9180 [1.000] -[kpt 12 20 2] 16.6689 [1.000] 16.9221 [1.000] 17.4376 [1.000] 17.7047 [1.000] 19.2579 [0.000] -[kpt 12 20 3] 19.6269 [0.000] 20.0268 [0.000] 20.3004 [0.000] 20.7959 [0.000] 21.7839 [0.000] -[kpt 12 20 4] 26.9084 [0.000] 29.4596 [0.000] 35.9148 [0.000] 36.0935 [0.000] +[kpt 12 20 0] -67.0521 [1.000] -67.0291 [1.000] -33.4157 [1.000] -33.3688 [1.000] -33.1531 [1.000] +[kpt 12 20 1] -33.1045 [1.000] -33.0234 [1.000] -32.9744 [1.000] 14.0051 [1.000] 14.9603 [1.000] +[kpt 12 20 2] 16.7575 [1.000] 17.0107 [1.000] 17.4602 [1.000] 17.7373 [1.000] 19.3374 [0.000] +[kpt 12 20 3] 19.7086 [0.000] 20.0986 [0.000] 20.4141 [0.000] 20.9133 [0.000] 21.8272 [0.000] +[kpt 12 20 4] 26.9679 [0.000] 29.5028 [0.000] 35.9418 [0.000] 36.0862 [0.000] @@ -5303,19 +5303,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.000000 0.375000 0 ------------- SPIN UP --------------- -[kpt 13 20 0] -69.9022 [1.000] -69.7621 [1.000] -36.1078 [1.000] -36.1044 [1.000] -35.9104 [1.000] -[kpt 13 20 1] -35.7734 [1.000] -35.7042 [1.000] -35.7008 [1.000] 13.3270 [1.000] 13.3399 [1.000] -[kpt 13 20 2] 14.9338 [1.000] 14.9369 [1.000] 16.5786 [1.000] 16.6637 [1.000] 17.1292 [1.000] -[kpt 13 20 3] 17.1567 [1.000] 18.4570 [0.000] 18.4617 [0.000] 18.7616 [0.000] 18.7888 [0.000] -[kpt 13 20 4] 26.4367 [0.000] 26.4387 [0.000] 36.2539 [0.000] 36.2575 [0.000] +[kpt 13 20 0] -69.8796 [1.000] -69.8730 [1.000] -36.1373 [1.000] -36.1371 [1.000] -35.8886 [1.000] +[kpt 13 20 1] -35.8821 [1.000] -35.7580 [1.000] -35.7578 [1.000] 13.3150 [1.000] 13.3155 [1.000] +[kpt 13 20 2] 14.8916 [1.000] 14.8918 [1.000] 16.6080 [1.000] 16.6121 [1.000] 17.1120 [1.000] +[kpt 13 20 3] 17.1132 [1.000] 18.4033 [0.000] 18.4035 [0.000] 18.7699 [0.000] 18.7711 [0.000] +[kpt 13 20 4] 26.4217 [0.000] 26.4223 [0.000] 36.2722 [0.000] 36.2723 [0.000] ------------ SPIN DOWN -------------- -[kpt 13 20 0] -67.1580 [1.000] -67.1458 [1.000] -33.5195 [1.000] -33.5192 [1.000] -33.2415 [1.000] -[kpt 13 20 1] -33.2299 [1.000] -33.0957 [1.000] -33.0954 [1.000] 14.4953 [1.000] 14.5016 [1.000] -[kpt 13 20 2] 16.6456 [1.000] 16.6461 [1.000] 17.9700 [1.000] 17.9714 [1.000] 19.5584 [0.000] -[kpt 13 20 3] 19.5654 [0.000] 20.5105 [0.000] 20.5108 [0.000] 20.6824 [0.000] 20.6832 [0.000] -[kpt 13 20 4] 27.6602 [0.000] 27.6645 [0.000] 36.3663 [0.000] 36.3666 [0.000] +[kpt 13 20 0] -67.0432 [1.000] -67.0363 [1.000] -33.4131 [1.000] -33.4130 [1.000] -33.1312 [1.000] +[kpt 13 20 1] -33.1245 [1.000] -32.9874 [1.000] -32.9872 [1.000] 14.5353 [1.000] 14.5358 [1.000] +[kpt 13 20 2] 16.7336 [1.000] 16.7338 [1.000] 17.9869 [1.000] 17.9879 [1.000] 19.6424 [0.000] +[kpt 13 20 3] 19.6435 [0.000] 20.5703 [0.000] 20.5745 [0.000] 20.7991 [0.000] 20.7994 [0.000] +[kpt 13 20 4] 27.7167 [0.000] 27.7173 [0.000] 36.3511 [0.000] 36.3513 [0.000] @@ -5325,19 +5325,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.000000 0.500000 0 ------------- SPIN UP --------------- -[kpt 14 20 0] -69.9015 [1.000] -69.7613 [1.000] -36.1247 [1.000] -36.1246 [1.000] -35.9096 [1.000] -[kpt 14 20 1] -35.7725 [1.000] -35.6917 [1.000] -35.6917 [1.000] 13.2340 [1.000] 13.2507 [1.000] -[kpt 14 20 2] 14.7972 [1.000] 14.7972 [1.000] 17.1869 [1.000] 17.2213 [1.000] 17.2860 [1.000] -[kpt 14 20 3] 17.4018 [1.000] 18.5957 [0.000] 18.5957 [0.000] 18.6212 [0.000] 18.6212 [0.000] -[kpt 14 20 4] 25.4947 [0.000] 25.5021 [0.000] 36.1821 [0.000] 36.1822 [0.000] +[kpt 14 20 0] -69.8788 [1.000] -69.8722 [1.000] -36.1566 [1.000] -36.1566 [1.000] -35.8878 [1.000] +[kpt 14 20 1] -35.8812 [1.000] -35.7463 [1.000] -35.7463 [1.000] 13.2223 [1.000] 13.2230 [1.000] +[kpt 14 20 2] 14.7538 [1.000] 14.7538 [1.000] 17.1730 [1.000] 17.1746 [1.000] 17.3211 [1.000] +[kpt 14 20 3] 17.3266 [1.000] 18.5395 [0.000] 18.5395 [0.000] 18.6311 [0.000] 18.6311 [0.000] +[kpt 14 20 4] 25.4776 [0.000] 25.4780 [0.000] 36.1999 [0.000] 36.2001 [0.000] ------------ SPIN DOWN -------------- -[kpt 14 20 0] -67.1571 [1.000] -67.1449 [1.000] -33.5411 [1.000] -33.5411 [1.000] -33.2405 [1.000] -[kpt 14 20 1] -33.2290 [1.000] -33.0827 [1.000] -33.0827 [1.000] 14.4733 [1.000] 14.4806 [1.000] -[kpt 14 20 2] 16.4929 [1.000] 16.4929 [1.000] 18.7104 [0.000] 18.7104 [0.000] 19.6918 [0.000] -[kpt 14 20 3] 19.6980 [0.000] 20.0873 [0.000] 20.0877 [0.000] 20.8416 [0.000] 20.8416 [0.000] -[kpt 14 20 4] 26.8849 [0.000] 26.8904 [0.000] 36.2115 [0.000] 36.2115 [0.000] +[kpt 14 20 0] -67.0423 [1.000] -67.0354 [1.000] -33.4349 [1.000] -33.4349 [1.000] -33.1302 [1.000] +[kpt 14 20 1] -33.1236 [1.000] -32.9744 [1.000] -32.9744 [1.000] 14.5190 [1.000] 14.5198 [1.000] +[kpt 14 20 2] 16.5799 [1.000] 16.5799 [1.000] 18.7046 [0.000] 18.7046 [0.000] 19.7751 [0.000] +[kpt 14 20 3] 19.7769 [0.000] 20.1579 [0.000] 20.1631 [0.000] 20.9594 [0.000] 20.9594 [0.000] +[kpt 14 20 4] 26.9502 [0.000] 26.9511 [0.000] 36.1924 [0.000] 36.1924 [0.000] @@ -5347,19 +5347,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 15 20 0] -69.9278 [1.000] -69.7513 [1.000] -36.0185 [1.000] -36.0185 [1.000] -35.9511 [1.000] -[kpt 15 20 1] -35.7682 [1.000] -35.6989 [1.000] -35.6989 [1.000] 10.6100 [1.000] 13.7485 [1.000] -[kpt 15 20 2] 13.7485 [1.000] 15.6767 [1.000] 15.6767 [1.000] 16.4857 [1.000] 17.0730 [1.000] -[kpt 15 20 3] 17.0817 [1.000] 17.0817 [1.000] 18.1008 [1.000] 18.1008 [1.000] 26.7154 [0.000] -[kpt 15 20 4] 26.7154 [0.000] 27.8268 [0.000] 36.3004 [0.000] 36.3004 [0.000] +[kpt 15 20 0] -69.9374 [1.000] -69.8299 [1.000] -36.0464 [1.000] -36.0464 [1.000] -35.9638 [1.000] +[kpt 15 20 1] -35.8424 [1.000] -35.7579 [1.000] -35.7579 [1.000] 10.6166 [1.000] 13.7407 [1.000] +[kpt 15 20 2] 13.7407 [1.000] 15.6312 [1.000] 15.6312 [1.000] 16.4423 [1.000] 17.0179 [1.000] +[kpt 15 20 3] 17.0619 [1.000] 17.0619 [1.000] 18.0465 [1.000] 18.0465 [1.000] 26.7124 [0.000] +[kpt 15 20 4] 26.7124 [0.000] 27.8189 [0.000] 36.3086 [0.000] 36.3086 [0.000] ------------ SPIN DOWN -------------- -[kpt 15 20 0] -67.2192 [1.000] -67.1011 [1.000] -33.4155 [1.000] -33.4155 [1.000] -33.3234 [1.000] -[kpt 15 20 1] -33.1896 [1.000] -33.0950 [1.000] -33.0950 [1.000] 10.7620 [1.000] 15.4923 [1.000] -[kpt 15 20 2] 15.4923 [1.000] 17.5354 [1.000] 17.5354 [1.000] 18.4489 [0.000] 18.9705 [0.000] -[kpt 15 20 3] 19.7255 [0.000] 19.7255 [0.000] 20.2422 [0.000] 20.2422 [0.000] 27.4182 [0.000] -[kpt 15 20 4] 27.4182 [0.000] 28.4205 [0.000] 36.9659 [0.000] 36.9659 [0.000] +[kpt 15 20 0] -67.1071 [1.000] -66.9890 [1.000] -33.3084 [1.000] -33.3084 [1.000] -33.2158 [1.000] +[kpt 15 20 1] -33.0819 [1.000] -32.9867 [1.000] -32.9867 [1.000] 10.7589 [1.000] 15.5258 [1.000] +[kpt 15 20 2] 15.5258 [1.000] 17.6307 [1.000] 17.6307 [1.000] 18.5512 [0.000] 19.0669 [0.000] +[kpt 15 20 3] 19.7941 [0.000] 19.7941 [0.000] 20.3521 [0.000] 20.3521 [0.000] 27.4438 [0.000] +[kpt 15 20 4] 27.4438 [0.000] 28.4470 [0.000] 36.9813 [0.000] 36.9813 [0.000] @@ -5369,19 +5369,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 16 20 0] -69.9189 [1.000] -69.7565 [1.000] -36.0386 [1.000] -35.9872 [1.000] -35.9362 [1.000] -[kpt 16 20 1] -35.8008 [1.000] -35.7272 [1.000] -35.7027 [1.000] 11.4676 [1.000] 14.0695 [1.000] -[kpt 16 20 2] 14.0767 [1.000] 15.5292 [1.000] 15.5692 [1.000] 16.3923 [1.000] 16.8612 [1.000] -[kpt 16 20 3] 16.9451 [1.000] 17.2658 [1.000] 17.5256 [1.000] 18.1511 [1.030] 23.7142 [0.000] -[kpt 16 20 4] 28.0673 [0.000] 28.7757 [0.000] 36.5053 [0.000] 36.8687 [0.000] +[kpt 16 20 0] -69.9230 [1.000] -69.8406 [1.000] -36.0669 [1.000] -36.0110 [1.000] -35.9169 [1.000] +[kpt 16 20 1] -35.9068 [1.000] -35.7902 [1.000] -35.7612 [1.000] 11.4733 [1.000] 14.0605 [1.000] +[kpt 16 20 2] 14.0692 [1.000] 15.4846 [1.000] 15.5289 [1.000] 16.3529 [1.000] 16.8383 [1.000] +[kpt 16 20 3] 16.8886 [1.000] 17.2456 [1.000] 17.4746 [1.000] 18.0972 [1.000] 23.7086 [0.000] +[kpt 16 20 4] 28.0624 [0.000] 28.7673 [0.000] 36.5119 [0.000] 36.8772 [0.000] ------------ SPIN DOWN -------------- -[kpt 16 20 0] -67.2035 [1.000] -67.1127 [1.000] -33.4392 [1.000] -33.3762 [1.000] -33.2732 [1.000] -[kpt 16 20 1] -33.2600 [1.000] -33.1308 [1.000] -33.0988 [1.000] 11.6481 [1.000] 15.6827 [1.000] -[kpt 16 20 2] 15.8640 [1.000] 17.3377 [1.000] 17.4045 [1.000] 18.2057 [-0.026] 18.9258 [0.000] -[kpt 16 20 3] 19.3960 [0.000] 19.5654 [0.000] 19.9524 [0.000] 20.3195 [0.000] 24.7405 [0.000] -[kpt 16 20 4] 28.8904 [0.000] 29.4456 [0.000] 36.9376 [0.000] 37.4600 [0.000] +[kpt 16 20 0] -67.0913 [1.000] -67.0007 [1.000] -33.3322 [1.000] -33.2689 [1.000] -33.1637 [1.000] +[kpt 16 20 1] -33.1544 [1.000] -33.0226 [1.000] -32.9906 [1.000] 11.6460 [1.000] 15.7128 [1.000] +[kpt 16 20 2] 15.9010 [1.000] 17.4304 [1.000] 17.4931 [1.000] 18.2958 [0.000] 19.0295 [0.000] +[kpt 16 20 3] 19.4651 [0.000] 19.6662 [0.000] 20.0231 [0.000] 20.4293 [0.000] 24.7776 [0.000] +[kpt 16 20 4] 28.9232 [0.000] 29.4749 [0.000] 36.9481 [0.000] 37.4739 [0.000] @@ -5391,19 +5391,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 17 20 0] -69.9094 [1.000] -69.7624 [1.000] -36.0393 [1.000] -35.9637 [1.000] -35.9466 [1.000] -[kpt 17 20 1] -35.7944 [1.000] -35.7647 [1.000] -35.7223 [1.000] 12.6500 [1.000] 14.1966 [1.000] -[kpt 17 20 2] 14.5327 [1.000] 15.3790 [1.000] 15.5944 [1.000] 15.9687 [1.000] 16.6348 [1.000] -[kpt 17 20 3] 16.9713 [1.000] 17.3450 [1.000] 17.6895 [1.000] 17.9399 [1.000] 20.8572 [0.000] -[kpt 17 20 4] 29.8635 [0.000] 30.4521 [0.000] 34.0659 [0.000] 35.0526 [0.000] +[kpt 17 20 0] -69.9025 [1.000] -69.8575 [1.000] -36.0648 [1.000] -35.9782 [1.000] -35.9589 [1.000] +[kpt 17 20 1] -35.8664 [1.000] -35.8392 [1.000] -35.7837 [1.000] 12.6525 [1.000] 14.1893 [1.000] +[kpt 17 20 2] 14.5210 [1.000] 15.3488 [1.000] 15.5514 [1.000] 15.9280 [1.000] 16.6052 [1.000] +[kpt 17 20 3] 16.9227 [1.000] 17.3023 [1.000] 17.6619 [1.000] 17.8880 [1.000] 20.8458 [0.000] +[kpt 17 20 4] 29.8591 [0.000] 30.4441 [0.000] 34.0682 [0.000] 35.0497 [0.000] ------------ SPIN DOWN -------------- -[kpt 17 20 0] -67.1812 [1.000] -67.1310 [1.000] -33.4377 [1.000] -33.3419 [1.000] -33.3183 [1.000] -[kpt 17 20 1] -33.2153 [1.000] -33.1851 [1.000] -33.1238 [1.000] 12.9532 [1.000] 15.3909 [1.000] -[kpt 17 20 2] 16.3887 [1.000] 17.2195 [1.000] 17.3378 [1.000] 17.7774 [1.000] 18.9825 [0.000] -[kpt 17 20 3] 18.9941 [0.000] 19.4565 [0.000] 20.1189 [0.000] 20.2474 [0.000] 22.3653 [0.000] -[kpt 17 20 4] 30.7288 [0.000] 31.1414 [0.000] 34.7020 [0.000] 35.6215 [0.000] +[kpt 17 20 0] -67.0687 [1.000] -67.0193 [1.000] -33.3309 [1.000] -33.2346 [1.000] -33.2107 [1.000] +[kpt 17 20 1] -33.1076 [1.000] -33.0773 [1.000] -33.0156 [1.000] 12.9543 [1.000] 15.4126 [1.000] +[kpt 17 20 2] 16.4327 [1.000] 17.2955 [1.000] 17.4277 [1.000] 17.8637 [1.000] 19.0582 [0.000] +[kpt 17 20 3] 19.0856 [0.000] 19.5619 [0.000] 20.2245 [0.000] 20.3186 [0.000] 22.4201 [0.000] +[kpt 17 20 4] 30.7633 [0.000] 31.1704 [0.000] 34.7227 [0.000] 35.6401 [0.000] @@ -5413,19 +5413,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 18]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 18 20 0] -69.9052 [1.000] -69.7651 [1.000] -36.0260 [1.000] -35.9943 [1.000] -35.9235 [1.000] -[kpt 18 20 1] -35.7866 [1.000] -35.7742 [1.000] -35.7421 [1.000] 13.6904 [1.000] 13.7060 [1.000] -[kpt 18 20 2] 15.0006 [1.000] 15.0410 [1.000] 15.8000 [1.000] 15.8047 [1.000] 16.6126 [1.000] -[kpt 18 20 3] 16.6692 [1.000] 17.5847 [1.000] 17.6471 [1.000] 18.7691 [0.000] 18.8210 [0.000] -[kpt 18 20 4] 31.8680 [0.000] 31.8865 [0.000] 32.5578 [0.000] 32.5616 [0.000] +[kpt 18 20 0] -69.8826 [1.000] -69.8759 [1.000] -36.0353 [1.000] -36.0335 [1.000] -35.9017 [1.000] +[kpt 18 20 1] -35.8952 [1.000] -35.8215 [1.000] -35.8197 [1.000] 13.6935 [1.000] 13.6946 [1.000] +[kpt 18 20 2] 15.0015 [1.000] 15.0035 [1.000] 15.7619 [1.000] 15.7622 [1.000] 16.5982 [1.000] +[kpt 18 20 3] 16.6011 [1.000] 17.5699 [1.000] 17.5729 [1.000] 18.7716 [0.000] 18.7741 [0.000] +[kpt 18 20 4] 31.8748 [0.000] 31.8764 [0.000] 32.5534 [0.000] 32.5537 [0.000] ------------ SPIN DOWN -------------- -[kpt 18 20 0] -67.1613 [1.000] -67.1491 [1.000] -33.4060 [1.000] -33.4028 [1.000] -33.2567 [1.000] -[kpt 18 20 1] -33.2452 [1.000] -33.1663 [1.000] -33.1630 [1.000] 14.3574 [1.000] 14.3588 [1.000] -[kpt 18 20 2] 16.8939 [1.000] 16.9014 [1.000] 17.5382 [1.000] 17.5398 [1.000] 18.7673 [0.000] -[kpt 18 20 3] 18.7784 [0.000] 19.8525 [0.000] 19.8571 [0.000] 20.8908 [0.000] 20.8912 [0.000] -[kpt 18 20 4] 32.6739 [0.000] 32.6758 [0.000] 33.2086 [0.000] 33.2100 [0.000] +[kpt 18 20 0] -67.0466 [1.000] -67.0397 [1.000] -33.2984 [1.000] -33.2965 [1.000] -33.1465 [1.000] +[kpt 18 20 1] -33.1399 [1.000] -33.0577 [1.000] -33.0558 [1.000] 14.3673 [1.000] 14.3679 [1.000] +[kpt 18 20 2] 16.9551 [1.000] 16.9556 [1.000] 17.6255 [1.000] 17.6260 [1.000] 18.8564 [0.000] +[kpt 18 20 3] 18.8580 [0.000] 19.9569 [0.000] 19.9594 [0.000] 20.9585 [0.000] 20.9622 [0.000] +[kpt 18 20 4] 32.7041 [0.000] 32.7051 [0.000] 33.2340 [0.000] 33.2344 [0.000] @@ -5435,19 +5435,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 19]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 19 20 0] -69.9127 [1.000] -69.7591 [1.000] -36.0560 [1.000] -35.9787 [1.000] -35.9601 [1.000] -[kpt 19 20 1] -35.7905 [1.000] -35.7423 [1.000] -35.7020 [1.000] 12.2142 [1.000] 14.1610 [1.000] -[kpt 19 20 2] 14.5383 [1.000] 15.2597 [1.000] 15.4613 [1.000] 15.7695 [1.000] 17.0217 [1.000] -[kpt 19 20 3] 17.2081 [1.000] 17.2854 [1.000] 17.5241 [1.000] 18.1766 [0.834] 23.8509 [0.000] -[kpt 19 20 4] 26.0769 [0.000] 29.4641 [0.000] 33.9933 [0.000] 36.9678 [0.000] +[kpt 19 20 0] -69.9116 [1.000] -69.8484 [1.000] -36.0854 [1.000] -35.9977 [1.000] -35.9727 [1.000] +[kpt 19 20 1] -35.8662 [1.000] -35.8086 [1.000] -35.7593 [1.000] 12.2174 [1.000] 14.1497 [1.000] +[kpt 19 20 2] 14.5299 [1.000] 15.2161 [1.000] 15.4260 [1.000] 15.7282 [1.000] 16.9962 [1.000] +[kpt 19 20 3] 17.1874 [1.000] 17.2385 [1.000] 17.4724 [1.000] 18.1241 [0.996] 23.8468 [0.000] +[kpt 19 20 4] 26.0653 [0.000] 29.4573 [0.000] 33.9936 [0.000] 36.9761 [0.000] ------------ SPIN DOWN -------------- -[kpt 19 20 0] -67.1910 [1.000] -67.1211 [1.000] -33.4602 [1.000] -33.3616 [1.000] -33.3357 [1.000] -[kpt 19 20 1] -33.2150 [1.000] -33.1512 [1.000] -33.0968 [1.000] 12.4534 [1.000] 15.8131 [1.000] -[kpt 19 20 2] 16.1855 [1.000] 17.0308 [1.000] 17.1994 [1.000] 17.5052 [1.000] 19.3661 [0.000] -[kpt 19 20 3] 19.5263 [0.000] 19.5763 [0.000] 19.8870 [0.000] 20.3659 [0.000] 24.8973 [0.000] -[kpt 19 20 4] 27.1375 [0.000] 30.1813 [0.000] 34.6105 [0.000] 37.2989 [0.000] +[kpt 19 20 0] -67.0787 [1.000] -67.0092 [1.000] -33.3534 [1.000] -33.2542 [1.000] -33.2283 [1.000] +[kpt 19 20 1] -33.1072 [1.000] -33.0432 [1.000] -32.9886 [1.000] 12.4536 [1.000] 15.8518 [1.000] +[kpt 19 20 2] 16.2171 [1.000] 17.1207 [1.000] 17.2798 [1.000] 17.5898 [1.000] 19.4606 [0.000] +[kpt 19 20 3] 19.6241 [0.000] 19.6571 [0.000] 19.9578 [0.000] 20.4741 [0.000] 24.9356 [0.000] +[kpt 19 20 4] 27.1830 [0.000] 30.2107 [0.000] 34.6314 [0.000] 37.3026 [0.000] @@ -5457,19 +5457,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 20]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 20 20 0] -69.9061 [1.000] -69.7619 [1.000] -36.0687 [1.000] -36.0134 [1.000] -35.9432 [1.000] -[kpt 20 20 1] -35.7745 [1.000] -35.7577 [1.000] -35.7091 [1.000] 13.1041 [1.000] 14.0928 [1.000] -[kpt 20 20 2] 14.9663 [1.000] 15.1211 [1.000] 15.5050 [1.000] 15.5586 [1.000] 16.9639 [1.000] -[kpt 20 20 3] 16.9989 [1.000] 17.3891 [1.000] 18.0797 [1.000] 18.2223 [-0.025] 21.5280 [0.000] -[kpt 20 20 4] 27.0771 [0.000] 30.9302 [0.000] 31.3048 [0.000] 35.0564 [0.000] +[kpt 20 20 0] -69.8955 [1.000] -69.8608 [1.000] -36.0977 [1.000] -36.0370 [1.000] -35.9537 [1.000] +[kpt 20 20 1] -35.8488 [1.000] -35.8226 [1.000] -35.7669 [1.000] 13.0996 [1.000] 14.0771 [1.000] +[kpt 20 20 2] 14.9523 [1.000] 15.0805 [1.000] 15.4734 [1.000] 15.5277 [1.000] 16.9344 [1.000] +[kpt 20 20 3] 16.9572 [1.000] 17.3659 [1.000] 18.0304 [1.000] 18.1770 [0.817] 21.5169 [0.000] +[kpt 20 20 4] 27.0666 [0.000] 30.9251 [0.000] 31.3007 [0.000] 35.0586 [0.000] ------------ SPIN DOWN -------------- -[kpt 20 20 0] -67.1736 [1.000] -67.1344 [1.000] -33.4745 [1.000] -33.4075 [1.000] -33.3126 [1.000] -[kpt 20 20 1] -33.1957 [1.000] -33.1668 [1.000] -33.1053 [1.000] 13.5726 [1.000] 15.4583 [1.000] -[kpt 20 20 2] 16.5869 [1.000] 16.8577 [1.000] 17.1158 [1.000] 17.2292 [1.000] 19.1863 [0.000] -[kpt 20 20 3] 19.4161 [0.000] 20.0015 [0.000] 20.2817 [0.000] 20.3091 [0.000] 22.9189 [0.000] -[kpt 20 20 4] 28.1206 [0.000] 31.6224 [0.000] 32.0876 [0.000] 35.5363 [0.000] +[kpt 20 20 0] -67.0609 [1.000] -67.0228 [1.000] -33.3679 [1.000] -33.3006 [1.000] -33.2050 [1.000] +[kpt 20 20 1] -33.0879 [1.000] -33.0589 [1.000] -32.9971 [1.000] 13.5800 [1.000] 15.4954 [1.000] +[kpt 20 20 2] 16.6260 [1.000] 16.9419 [1.000] 17.1849 [1.000] 17.3081 [1.000] 19.2731 [0.000] +[kpt 20 20 3] 19.4932 [0.000] 20.0883 [0.000] 20.3724 [0.000] 20.4116 [0.000] 22.9750 [0.000] +[kpt 20 20 4] 28.1651 [0.000] 31.6490 [0.000] 32.1178 [0.000] 35.5481 [0.000] @@ -5479,19 +5479,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 21]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 21 20 0] -69.9033 [1.000] -69.7632 [1.000] -36.0618 [1.000] -36.0462 [1.000] -35.9248 [1.000] -[kpt 21 20 1] -35.7889 [1.000] -35.7385 [1.000] -35.7216 [1.000] 13.7361 [1.000] 13.7438 [1.000] -[kpt 21 20 2] 15.0659 [1.000] 15.0722 [1.000] 15.6071 [1.000] 15.6708 [1.000] 16.9390 [1.000] -[kpt 21 20 3] 16.9490 [1.000] 17.7057 [1.000] 17.7679 [1.000] 19.4021 [0.000] 19.4216 [0.000] -[kpt 21 20 4] 28.9719 [0.000] 28.9793 [0.000] 32.8199 [0.000] 32.8320 [0.000] +[kpt 21 20 0] -69.8807 [1.000] -69.8741 [1.000] -36.0825 [1.000] -36.0817 [1.000] -35.9035 [1.000] +[kpt 21 20 1] -35.8970 [1.000] -35.7890 [1.000] -35.7881 [1.000] 13.7257 [1.000] 13.7259 [1.000] +[kpt 21 20 2] 15.0376 [1.000] 15.0379 [1.000] 15.6133 [1.000] 15.6166 [1.000] 16.9082 [1.000] +[kpt 21 20 3] 16.9088 [1.000] 17.6984 [1.000] 17.7013 [1.000] 19.3846 [0.000] 19.3856 [0.000] +[kpt 21 20 4] 28.9674 [0.000] 28.9683 [0.000] 32.8233 [0.000] 32.8242 [0.000] ------------ SPIN DOWN -------------- -[kpt 21 20 0] -67.1592 [1.000] -67.1470 [1.000] -33.4584 [1.000] -33.4569 [1.000] -33.2587 [1.000] -[kpt 21 20 1] -33.2472 [1.000] -33.1301 [1.000] -33.1285 [1.000] 14.6614 [1.000] 14.6652 [1.000] -[kpt 21 20 2] 16.7647 [1.000] 16.7721 [1.000] 17.1793 [1.000] 17.1818 [1.000] 19.2451 [0.000] -[kpt 21 20 3] 19.2538 [0.000] 20.1389 [0.000] 20.1397 [0.000] 21.2659 [0.000] 21.2664 [0.000] -[kpt 21 20 4] 29.9023 [0.000] 29.9044 [0.000] 33.4390 [0.000] 33.4398 [0.000] +[kpt 21 20 0] -67.0445 [1.000] -67.0376 [1.000] -33.3514 [1.000] -33.3505 [1.000] -33.1485 [1.000] +[kpt 21 20 1] -33.1419 [1.000] -33.0216 [1.000] -33.0207 [1.000] 14.6859 [1.000] 14.6860 [1.000] +[kpt 21 20 2] 16.8328 [1.000] 16.8336 [1.000] 17.2470 [1.000] 17.2484 [1.000] 19.3317 [0.000] +[kpt 21 20 3] 19.3318 [0.000] 20.2291 [0.000] 20.2322 [0.000] 21.3452 [0.000] 21.3471 [0.000] +[kpt 21 20 4] 29.9416 [0.000] 29.9417 [0.000] 33.4600 [0.000] 33.4604 [0.000] @@ -5501,19 +5501,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 22]: 0.125000 0.375000 0 ------------- SPIN UP --------------- -[kpt 22 20 0] -69.9029 [1.000] -69.7615 [1.000] -36.0937 [1.000] -36.0640 [1.000] -35.9286 [1.000] -[kpt 22 20 1] -35.7809 [1.000] -35.7300 [1.000] -35.7048 [1.000] 13.3921 [1.000] 13.7881 [1.000] -[kpt 22 20 2] 14.9042 [1.000] 15.0687 [1.000] 15.8062 [1.000] 16.2059 [1.000] 17.0497 [1.000] -[kpt 22 20 3] 17.1699 [1.000] 17.3085 [1.000] 18.0980 [1.000] 18.9423 [0.000] 21.3820 [0.000] -[kpt 22 20 4] 25.6354 [0.000] 28.6034 [0.000] 32.1263 [0.000] 35.2689 [0.000] +[kpt 22 20 0] -69.8861 [1.000] -69.8665 [1.000] -36.1243 [1.000] -36.0923 [1.000] -35.9278 [1.000] +[kpt 22 20 1] -35.8680 [1.000] -35.7889 [1.000] -35.7607 [1.000] 13.3774 [1.000] 13.7681 [1.000] +[kpt 22 20 2] 14.8615 [1.000] 15.0278 [1.000] 15.7955 [1.000] 16.1884 [1.000] 17.0159 [1.000] +[kpt 22 20 3] 17.1384 [1.000] 17.2877 [1.000] 18.0521 [1.000] 18.9010 [0.000] 21.3731 [0.000] +[kpt 22 20 4] 25.6177 [0.000] 28.5943 [0.000] 32.1240 [0.000] 35.2780 [0.000] ------------ SPIN DOWN -------------- -[kpt 22 20 0] -67.1637 [1.000] -67.1401 [1.000] -33.5047 [1.000] -33.4693 [1.000] -33.2838 [1.000] -[kpt 22 20 1] -33.2167 [1.000] -33.1297 [1.000] -33.0987 [1.000] 14.2490 [1.000] 15.1348 [1.000] -[kpt 22 20 2] 16.5989 [1.000] 16.7632 [1.000] 17.2743 [1.000] 17.3275 [1.000] 19.4106 [0.000] -[kpt 22 20 3] 19.6750 [0.000] 20.0314 [0.000] 20.3781 [0.000] 20.8517 [0.000] 22.6661 [0.000] -[kpt 22 20 4] 26.9178 [0.000] 29.5718 [0.000] 32.7250 [0.000] 35.5773 [0.000] +[kpt 22 20 0] -67.0505 [1.000] -67.0291 [1.000] -33.3982 [1.000] -33.3627 [1.000] -33.1758 [1.000] +[kpt 22 20 1] -33.1091 [1.000] -33.0216 [1.000] -32.9904 [1.000] 14.2720 [1.000] 15.1798 [1.000] +[kpt 22 20 2] 16.6851 [1.000] 16.8470 [1.000] 17.3023 [1.000] 17.3726 [1.000] 19.4921 [0.000] +[kpt 22 20 3] 19.7548 [0.000] 20.1037 [0.000] 20.4744 [0.000] 20.9554 [0.000] 22.7250 [0.000] +[kpt 22 20 4] 26.9754 [0.000] 29.6130 [0.000] 32.7451 [0.000] 35.5779 [0.000] @@ -5523,19 +5523,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 23]: 0.125000 0.375000 0 ------------- SPIN UP --------------- -[kpt 23 20 0] -69.9015 [1.000] -69.7613 [1.000] -36.0957 [1.000] -36.0918 [1.000] -35.9208 [1.000] -[kpt 23 20 1] -35.7846 [1.000] -35.7141 [1.000] -35.7095 [1.000] 13.5436 [1.000] 13.5629 [1.000] -[kpt 23 20 2] 14.8790 [1.000] 14.8834 [1.000] 16.3726 [1.000] 16.4365 [1.000] 17.1507 [1.000] -[kpt 23 20 3] 17.1780 [1.000] 17.6815 [1.000] 17.7386 [1.000] 20.0031 [0.000] 20.0070 [0.000] -[kpt 23 20 4] 26.5420 [0.000] 26.5432 [0.000] 33.7548 [0.000] 33.7664 [0.000] +[kpt 23 20 0] -69.8788 [1.000] -69.8722 [1.000] -36.1242 [1.000] -36.1240 [1.000] -35.8993 [1.000] +[kpt 23 20 1] -35.8928 [1.000] -35.7682 [1.000] -35.7679 [1.000] 13.5330 [1.000] 13.5339 [1.000] +[kpt 23 20 2] 14.8392 [1.000] 14.8395 [1.000] 16.3879 [1.000] 16.3910 [1.000] 17.1328 [1.000] +[kpt 23 20 3] 17.1340 [1.000] 17.6762 [1.000] 17.6789 [1.000] 19.9814 [0.000] 19.9816 [0.000] +[kpt 23 20 4] 26.5276 [0.000] 26.5282 [0.000] 33.7622 [0.000] 33.7630 [0.000] ------------ SPIN DOWN -------------- -[kpt 23 20 0] -67.1571 [1.000] -67.1449 [1.000] -33.5049 [1.000] -33.5046 [1.000] -33.2538 [1.000] -[kpt 23 20 1] -33.2423 [1.000] -33.1070 [1.000] -33.1066 [1.000] 14.7338 [1.000] 14.7406 [1.000] -[kpt 23 20 2] 16.5596 [1.000] 16.5608 [1.000] 17.6243 [1.000] 17.6244 [1.000] 19.6186 [0.000] -[kpt 23 20 3] 19.6250 [0.000] 20.1828 [0.000] 20.1834 [0.000] 21.6156 [0.000] 21.6157 [0.000] -[kpt 23 20 4] 27.7164 [0.000] 27.7205 [0.000] 34.2259 [0.000] 34.2269 [0.000] +[kpt 23 20 0] -67.0423 [1.000] -67.0355 [1.000] -33.3984 [1.000] -33.3982 [1.000] -33.1436 [1.000] +[kpt 23 20 1] -33.1370 [1.000] -32.9987 [1.000] -32.9985 [1.000] 14.7760 [1.000] 14.7768 [1.000] +[kpt 23 20 2] 16.6446 [1.000] 16.6449 [1.000] 17.6534 [1.000] 17.6544 [1.000] 19.7020 [0.000] +[kpt 23 20 3] 19.7036 [0.000] 20.2609 [0.000] 20.2650 [0.000] 21.7021 [0.000] 21.7027 [0.000] +[kpt 23 20 4] 27.7707 [0.000] 27.7712 [0.000] 34.2369 [0.000] 34.2374 [0.000] @@ -5545,19 +5545,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 24]: 0.125000 0.500000 0 ------------- SPIN UP --------------- -[kpt 24 20 0] -69.9007 [1.000] -69.7605 [1.000] -36.1093 [1.000] -36.1092 [1.000] -35.9188 [1.000] -[kpt 24 20 1] -35.7818 [1.000] -35.7059 [1.000] -35.7059 [1.000] 13.4496 [1.000] 13.4719 [1.000] -[kpt 24 20 2] 14.7680 [1.000] 14.7680 [1.000] 17.2129 [1.000] 17.2267 [1.000] 17.2267 [1.000] -[kpt 24 20 3] 17.2537 [1.000] 17.2913 [1.000] 17.4071 [1.000] 20.2786 [0.000] 20.2786 [0.000] -[kpt 24 20 4] 25.5387 [0.000] 25.5460 [0.000] 34.6386 [0.000] 34.6386 [0.000] +[kpt 24 20 0] -69.8781 [1.000] -69.8714 [1.000] -36.1404 [1.000] -36.1403 [1.000] -35.8970 [1.000] +[kpt 24 20 1] -35.8904 [1.000] -35.7613 [1.000] -35.7613 [1.000] 13.4393 [1.000] 13.4403 [1.000] +[kpt 24 20 2] 14.7256 [1.000] 14.7256 [1.000] 17.1996 [1.000] 17.1996 [1.000] 17.2027 [1.000] +[kpt 24 20 3] 17.2045 [1.000] 17.3264 [1.000] 17.3319 [1.000] 20.2594 [0.000] 20.2594 [0.000] +[kpt 24 20 4] 25.5223 [0.000] 25.5228 [0.000] 34.6483 [0.000] 34.6483 [0.000] ------------ SPIN DOWN -------------- -[kpt 24 20 0] -67.1562 [1.000] -67.1440 [1.000] -33.5230 [1.000] -33.5230 [1.000] -33.2511 [1.000] -[kpt 24 20 1] -33.2396 [1.000] -33.0994 [1.000] -33.0994 [1.000] 14.7088 [1.000] 14.7165 [1.000] -[kpt 24 20 2] 16.4340 [1.000] 16.4340 [1.000] 18.1135 [0.999] 18.1135 [0.999] 19.7473 [0.000] -[kpt 24 20 3] 19.7530 [0.000] 20.0944 [0.000] 20.0947 [0.000] 21.7239 [0.000] 21.7239 [0.000] -[kpt 24 20 4] 26.8865 [0.000] 26.8919 [0.000] 34.9209 [0.000] 34.9209 [0.000] +[kpt 24 20 0] -67.0415 [1.000] -67.0346 [1.000] -33.4167 [1.000] -33.4166 [1.000] -33.1409 [1.000] +[kpt 24 20 1] -33.1342 [1.000] -32.9912 [1.000] -32.9911 [1.000] 14.7566 [1.000] 14.7576 [1.000] +[kpt 24 20 2] 16.5190 [1.000] 16.5190 [1.000] 18.1360 [0.997] 18.1360 [0.997] 19.8297 [0.000] +[kpt 24 20 3] 19.8318 [0.000] 20.1649 [0.000] 20.1702 [0.000] 21.8131 [0.000] 21.8131 [0.000] +[kpt 24 20 4] 26.9500 [0.000] 26.9509 [0.000] 34.9196 [0.000] 34.9196 [0.000] @@ -5567,19 +5567,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 25]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 25 20 0] -69.9081 [1.000] -69.7599 [1.000] -36.0199 [1.000] -36.0199 [1.000] -35.9941 [1.000] -[kpt 25 20 1] -35.7625 [1.000] -35.7350 [1.000] -35.7350 [1.000] 12.9467 [1.000] 14.6390 [1.000] -[kpt 25 20 2] 14.6390 [1.000] 15.1144 [1.000] 15.1144 [1.000] 15.1330 [1.000] 17.1658 [1.000] -[kpt 25 20 3] 17.1658 [1.000] 17.6478 [1.000] 17.6478 [1.000] 18.2624 [0.001] 25.2298 [0.000] -[kpt 25 20 4] 25.2298 [0.000] 27.5808 [0.000] 34.1412 [0.000] 34.1412 [0.000] +[kpt 25 20 0] -69.9024 [1.000] -69.8539 [1.000] -36.0457 [1.000] -36.0457 [1.000] -36.0150 [1.000] +[kpt 25 20 1] -35.8283 [1.000] -35.7960 [1.000] -35.7960 [1.000] 12.9478 [1.000] 14.6276 [1.000] +[kpt 25 20 2] 14.6276 [1.000] 15.0752 [1.000] 15.0752 [1.000] 15.0924 [1.000] 17.1424 [1.000] +[kpt 25 20 3] 17.1424 [1.000] 17.6014 [1.000] 17.6014 [1.000] 18.2145 [-0.049] 25.2232 [0.000] +[kpt 25 20 4] 25.2232 [0.000] 27.5677 [0.000] 34.1443 [0.000] 34.1443 [0.000] ------------ SPIN DOWN -------------- -[kpt 25 20 0] -67.1810 [1.000] -67.1269 [1.000] -33.4158 [1.000] -33.4158 [1.000] -33.3827 [1.000] -[kpt 25 20 1] -33.1728 [1.000] -33.1376 [1.000] -33.1376 [1.000] 13.2263 [1.000] 16.2738 [1.000] -[kpt 25 20 2] 16.2738 [1.000] 16.7265 [1.000] 16.8342 [1.000] 16.8342 [1.000] 19.7976 [0.000] -[kpt 25 20 3] 19.7976 [0.000] 19.8488 [0.000] 19.8488 [0.000] 20.2419 [0.000] 26.2986 [0.000] -[kpt 25 20 4] 26.2986 [0.000] 28.4443 [0.000] 34.6841 [0.000] 34.6841 [0.000] +[kpt 25 20 0] -67.0686 [1.000] -67.0152 [1.000] -33.3088 [1.000] -33.3088 [1.000] -33.2756 [1.000] +[kpt 25 20 1] -33.0649 [1.000] -33.0295 [1.000] -33.0295 [1.000] 13.2290 [1.000] 16.3115 [1.000] +[kpt 25 20 2] 16.3115 [1.000] 16.8056 [1.000] 16.9166 [1.000] 16.9166 [1.000] 19.8708 [0.000] +[kpt 25 20 3] 19.8708 [0.000] 19.9460 [0.000] 19.9460 [0.000] 20.3462 [0.000] 26.3419 [0.000] +[kpt 25 20 4] 26.3419 [0.000] 28.4819 [0.000] 34.7009 [0.000] 34.7009 [0.000] @@ -5589,19 +5589,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 26]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 26 20 0] -69.9035 [1.000] -69.7609 [1.000] -36.0509 [1.000] -36.0298 [1.000] -35.9721 [1.000] -[kpt 26 20 1] -35.7797 [1.000] -35.7435 [1.000] -35.7271 [1.000] 13.7179 [1.000] 14.4935 [1.000] -[kpt 26 20 2] 14.7502 [1.000] 14.9633 [1.000] 15.1614 [1.000] 15.3055 [1.000] 17.1052 [1.000] -[kpt 26 20 3] 17.2512 [1.000] 17.3403 [1.000] 17.7150 [1.000] 19.1523 [0.000] 22.6414 [0.000] -[kpt 26 20 4] 27.0464 [0.000] 28.3611 [0.000] 31.5153 [0.000] 32.3108 [0.000] +[kpt 26 20 0] -69.8898 [1.000] -69.8629 [1.000] -36.0773 [1.000] -36.0573 [1.000] -35.9869 [1.000] +[kpt 26 20 1] -35.8517 [1.000] -35.8019 [1.000] -35.7879 [1.000] 13.7094 [1.000] 14.4652 [1.000] +[kpt 26 20 2] 14.7331 [1.000] 14.9300 [1.000] 15.1278 [1.000] 15.2776 [1.000] 17.0780 [1.000] +[kpt 26 20 3] 17.2110 [1.000] 17.3193 [1.000] 17.6725 [1.000] 19.1111 [0.000] 22.6280 [0.000] +[kpt 26 20 4] 27.0400 [0.000] 28.3501 [0.000] 31.5145 [0.000] 32.3065 [0.000] ------------ SPIN DOWN -------------- -[kpt 26 20 0] -67.1674 [1.000] -67.1364 [1.000] -33.4518 [1.000] -33.4300 [1.000] -33.3504 [1.000] -[kpt 26 20 1] -33.1994 [1.000] -33.1438 [1.000] -33.1286 [1.000] 14.2482 [1.000] 15.8570 [1.000] -[kpt 26 20 2] 16.3687 [1.000] 16.6246 [1.000] 16.7372 [1.000] 16.8813 [1.000] 19.5523 [0.000] -[kpt 26 20 3] 19.6554 [0.000] 20.0260 [0.000] 20.0531 [0.000] 21.0476 [0.000] 23.9619 [0.000] -[kpt 26 20 4] 28.0549 [0.000] 29.1775 [0.000] 32.2398 [0.000] 32.9532 [0.000] +[kpt 26 20 0] -67.0545 [1.000] -67.0250 [1.000] -33.3450 [1.000] -33.3232 [1.000] -33.2430 [1.000] +[kpt 26 20 1] -33.0917 [1.000] -33.0357 [1.000] -33.0206 [1.000] 14.2595 [1.000] 15.9065 [1.000] +[kpt 26 20 2] 16.4168 [1.000] 16.6969 [1.000] 16.8173 [1.000] 16.9426 [1.000] 19.6408 [0.000] +[kpt 26 20 3] 19.7316 [0.000] 20.1008 [0.000] 20.1449 [0.000] 21.1468 [0.000] 24.0209 [0.000] +[kpt 26 20 4] 28.0966 [0.000] 29.2117 [0.000] 32.2669 [0.000] 32.9762 [0.000] @@ -5611,19 +5611,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 27]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 27 20 0] -69.9015 [1.000] -69.7613 [1.000] -36.0605 [1.000] -36.0461 [1.000] -35.9437 [1.000] -[kpt 27 20 1] -35.8069 [1.000] -35.7377 [1.000] -35.7231 [1.000] 14.1074 [1.000] 14.1411 [1.000] -[kpt 27 20 2] 14.8387 [1.000] 14.8581 [1.000] 15.4478 [1.000] 15.5251 [1.000] 17.0868 [1.000] -[kpt 27 20 3] 17.1028 [1.000] 17.4998 [1.000] 17.5806 [1.000] 20.4972 [0.000] 20.4998 [0.000] -[kpt 27 20 4] 29.1481 [0.000] 29.1549 [0.000] 30.0165 [0.000] 30.0285 [0.000] +[kpt 27 20 0] -69.8789 [1.000] -69.8722 [1.000] -36.0818 [1.000] -36.0811 [1.000] -35.9219 [1.000] +[kpt 27 20 1] -35.9154 [1.000] -35.7893 [1.000] -35.7885 [1.000] 14.1005 [1.000] 14.1021 [1.000] +[kpt 27 20 2] 14.8226 [1.000] 14.8236 [1.000] 15.4546 [1.000] 15.4585 [1.000] 17.0613 [1.000] +[kpt 27 20 3] 17.0620 [1.000] 17.5094 [1.000] 17.5132 [1.000] 20.4715 [0.000] 20.4716 [0.000] +[kpt 27 20 4] 29.1468 [0.000] 29.1479 [0.000] 30.0139 [0.000] 30.0147 [0.000] ------------ SPIN DOWN -------------- -[kpt 27 20 0] -67.1571 [1.000] -67.1449 [1.000] -33.4575 [1.000] -33.4561 [1.000] -33.2799 [1.000] -[kpt 27 20 1] -33.2684 [1.000] -33.1303 [1.000] -33.1289 [1.000] 15.1456 [1.000] 15.1511 [1.000] -[kpt 27 20 2] 16.4660 [1.000] 16.4760 [1.000] 16.9162 [1.000] 16.9239 [1.000] 19.5254 [0.000] -[kpt 27 20 3] 19.5323 [0.000] 20.1006 [0.000] 20.1015 [0.000] 22.1657 [0.000] 22.1661 [0.000] -[kpt 27 20 4] 30.0349 [0.000] 30.0391 [0.000] 30.7474 [0.000] 30.7499 [0.000] +[kpt 27 20 0] -67.0424 [1.000] -67.0355 [1.000] -33.3505 [1.000] -33.3497 [1.000] -33.1699 [1.000] +[kpt 27 20 1] -33.1633 [1.000] -33.0219 [1.000] -33.0211 [1.000] 15.1793 [1.000] 15.1802 [1.000] +[kpt 27 20 2] 16.5307 [1.000] 16.5323 [1.000] 16.9887 [1.000] 16.9911 [1.000] 19.6093 [0.000] +[kpt 27 20 3] 19.6106 [0.000] 20.1807 [0.000] 20.1845 [0.000] 22.2479 [0.000] 22.2485 [0.000] +[kpt 27 20 4] 30.0725 [0.000] 30.0729 [0.000] 30.7772 [0.000] 30.7773 [0.000] @@ -5633,19 +5633,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 28]: 0.250000 0.375000 0 ------------- SPIN UP --------------- -[kpt 28 20 0] -69.9008 [1.000] -69.7599 [1.000] -36.0529 [1.000] -36.0522 [1.000] -35.9622 [1.000] -[kpt 28 20 1] -35.7947 [1.000] -35.7425 [1.000] -35.7349 [1.000] 14.0636 [1.000] 14.2542 [1.000] -[kpt 28 20 2] 14.8170 [1.000] 14.8962 [1.000] 15.4120 [1.000] 15.5170 [1.000] 17.2259 [1.000] -[kpt 28 20 3] 17.2760 [1.000] 17.3163 [1.000] 17.6029 [1.000] 20.2073 [0.000] 23.0614 [0.000] -[kpt 28 20 4] 25.7488 [0.000] 29.0437 [0.000] 29.1226 [0.000] 32.5596 [0.000] +[kpt 28 20 0] -69.8823 [1.000] -69.8667 [1.000] -36.0802 [1.000] -36.0796 [1.000] -35.9710 [1.000] +[kpt 28 20 1] -35.8724 [1.000] -35.8018 [1.000] -35.7943 [1.000] 14.0462 [1.000] 14.2237 [1.000] +[kpt 28 20 2] 14.7778 [1.000] 14.8652 [1.000] 15.3846 [1.000] 15.4983 [1.000] 17.2116 [1.000] +[kpt 28 20 3] 17.2303 [1.000] 17.2982 [1.000] 17.5638 [1.000] 20.1733 [0.000] 23.0498 [0.000] +[kpt 28 20 4] 25.7346 [0.000] 29.0363 [0.000] 29.1157 [0.000] 32.5618 [0.000] ------------ SPIN DOWN -------------- -[kpt 28 20 0] -67.1596 [1.000] -67.1400 [1.000] -33.4553 [1.000] -33.4549 [1.000] -33.3328 [1.000] -[kpt 28 20 1] -33.2224 [1.000] -33.1444 [1.000] -33.1356 [1.000] 14.9589 [1.000] 15.6471 [1.000] -[kpt 28 20 2] 16.4409 [1.000] 16.4826 [1.000] 16.7038 [1.000] 16.8956 [1.000] 19.7194 [0.000] -[kpt 28 20 3] 19.8361 [0.000] 20.0355 [0.000] 20.0672 [0.000] 21.9269 [0.000] 24.2477 [0.000] -[kpt 28 20 4] 26.9154 [0.000] 29.8057 [0.000] 29.9801 [0.000] 33.1201 [0.000] +[kpt 28 20 0] -67.0462 [1.000] -67.0292 [1.000] -33.3486 [1.000] -33.3482 [1.000] -33.2254 [1.000] +[kpt 28 20 1] -33.1148 [1.000] -33.0364 [1.000] -33.0275 [1.000] 14.9849 [1.000] 15.7029 [1.000] +[kpt 28 20 2] 16.5211 [1.000] 16.5528 [1.000] 16.7634 [1.000] 16.9357 [1.000] 19.8022 [0.000] +[kpt 28 20 3] 19.9133 [0.000] 20.1089 [0.000] 20.1529 [0.000] 22.0201 [0.000] 24.3047 [0.000] +[kpt 28 20 4] 26.9678 [0.000] 29.8360 [0.000] 30.0158 [0.000] 33.1383 [0.000] @@ -5655,19 +5655,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 29]: 0.250000 0.375000 0 ------------- SPIN UP --------------- -[kpt 29 20 0] -69.8996 [1.000] -69.7595 [1.000] -36.0638 [1.000] -36.0585 [1.000] -35.9450 [1.000] -[kpt 29 20 1] -35.8092 [1.000] -35.7422 [1.000] -35.7358 [1.000] 14.0776 [1.000] 14.1173 [1.000] -[kpt 29 20 2] 14.7918 [1.000] 14.8043 [1.000] 15.7714 [1.000] 15.8141 [1.000] 17.2247 [1.000] -[kpt 29 20 3] 17.2738 [1.000] 17.3934 [1.000] 17.4859 [1.000] 21.5807 [0.000] 21.5831 [0.000] -[kpt 29 20 4] 26.9256 [0.000] 26.9258 [0.000] 30.7302 [0.000] 30.7434 [0.000] +[kpt 29 20 0] -69.8770 [1.000] -69.8704 [1.000] -36.0891 [1.000] -36.0888 [1.000] -35.9236 [1.000] +[kpt 29 20 1] -35.9171 [1.000] -35.7979 [1.000] -35.7976 [1.000] 14.0708 [1.000] 14.0727 [1.000] +[kpt 29 20 2] 14.7613 [1.000] 14.7619 [1.000] 15.7662 [1.000] 15.7683 [1.000] 17.2192 [1.000] +[kpt 29 20 3] 17.2214 [1.000] 17.4126 [1.000] 17.4169 [1.000] 21.5602 [0.000] 21.5602 [0.000] +[kpt 29 20 4] 26.9137 [0.000] 26.9145 [0.000] 30.7323 [0.000] 30.7333 [0.000] ------------ SPIN DOWN -------------- -[kpt 29 20 0] -67.1550 [1.000] -67.1429 [1.000] -33.4656 [1.000] -33.4651 [1.000] -33.2818 [1.000] -[kpt 29 20 1] -33.2703 [1.000] -33.1401 [1.000] -33.1395 [1.000] 15.3404 [1.000] 15.3485 [1.000] -[kpt 29 20 2] 16.3850 [1.000] 16.3886 [1.000] 16.9948 [1.000] 16.9982 [1.000] 19.7995 [0.000] -[kpt 29 20 3] 19.8044 [0.000] 20.0997 [0.000] 20.1008 [0.000] 23.0057 [0.000] 23.0064 [0.000] -[kpt 29 20 4] 27.9647 [0.000] 27.9687 [0.000] 31.3986 [0.000] 31.3997 [0.000] +[kpt 29 20 0] -67.0403 [1.000] -67.0334 [1.000] -33.3589 [1.000] -33.3586 [1.000] -33.1718 [1.000] +[kpt 29 20 1] -33.1652 [1.000] -33.0319 [1.000] -33.0316 [1.000] 15.3901 [1.000] 15.3917 [1.000] +[kpt 29 20 2] 16.4618 [1.000] 16.4627 [1.000] 17.0426 [1.000] 17.0440 [1.000] 19.8800 [0.000] +[kpt 29 20 3] 19.8826 [0.000] 20.1746 [0.000] 20.1791 [0.000] 23.0819 [0.000] 23.0819 [0.000] +[kpt 29 20 4] 28.0128 [0.000] 28.0132 [0.000] 31.4233 [0.000] 31.4238 [0.000] @@ -5677,19 +5677,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 30]: 0.250000 0.500000 0 ------------- SPIN UP --------------- -[kpt 30 20 0] -69.8989 [1.000] -69.7587 [1.000] -36.0666 [1.000] -36.0666 [1.000] -35.9410 [1.000] -[kpt 30 20 1] -35.8041 [1.000] -35.7455 [1.000] -35.7455 [1.000] 14.0045 [1.000] 14.0453 [1.000] -[kpt 30 20 2] 14.7184 [1.000] 14.7184 [1.000] 16.1544 [1.000] 16.1544 [1.000] 17.2703 [1.000] -[kpt 30 20 3] 17.3041 [1.000] 17.3316 [1.000] 17.4200 [1.000] 22.2113 [0.000] 22.2113 [0.000] -[kpt 30 20 4] 25.7301 [0.000] 25.7373 [0.000] 32.0005 [0.000] 32.0006 [0.000] +[kpt 30 20 0] -69.8762 [1.000] -69.8696 [1.000] -36.0944 [1.000] -36.0944 [1.000] -35.9192 [1.000] +[kpt 30 20 1] -35.9126 [1.000] -35.8042 [1.000] -35.8042 [1.000] 13.9990 [1.000] 14.0009 [1.000] +[kpt 30 20 2] 14.6787 [1.000] 14.6787 [1.000] 16.1239 [1.000] 16.1240 [1.000] 17.2722 [1.000] +[kpt 30 20 3] 17.2751 [1.000] 17.3392 [1.000] 17.3447 [1.000] 22.1953 [0.000] 22.1953 [0.000] +[kpt 30 20 4] 25.7161 [0.000] 25.7166 [0.000] 32.0025 [0.000] 32.0030 [0.000] ------------ SPIN DOWN -------------- -[kpt 30 20 0] -67.1542 [1.000] -67.1420 [1.000] -33.4716 [1.000] -33.4716 [1.000] -33.2767 [1.000] -[kpt 30 20 1] -33.2651 [1.000] -33.1472 [1.000] -33.1472 [1.000] 15.3180 [1.000] 15.3269 [1.000] -[kpt 30 20 2] 16.3063 [1.000] 16.3063 [1.000] 17.2678 [1.000] 17.2679 [1.000] 19.8916 [0.000] -[kpt 30 20 3] 19.8957 [0.000] 20.1114 [0.000] 20.1118 [0.000] 23.4207 [0.000] 23.4207 [0.000] -[kpt 30 20 4] 26.9532 [0.000] 26.9587 [0.000] 32.5559 [0.000] 32.5559 [0.000] +[kpt 30 20 0] -67.0394 [1.000] -67.0325 [1.000] -33.3650 [1.000] -33.3650 [1.000] -33.1666 [1.000] +[kpt 30 20 1] -33.1600 [1.000] -33.0392 [1.000] -33.0392 [1.000] 15.3720 [1.000] 15.3738 [1.000] +[kpt 30 20 2] 16.3858 [1.000] 16.3858 [1.000] 17.3106 [1.000] 17.3106 [1.000] 19.9710 [0.000] +[kpt 30 20 3] 19.9740 [0.000] 20.1821 [0.000] 20.1874 [0.000] 23.4889 [0.000] 23.4889 [0.000] +[kpt 30 20 4] 27.0116 [0.000] 27.0125 [0.000] 32.5741 [0.000] 32.5741 [0.000] @@ -5699,19 +5699,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 31]: 0.375000 0.375000 0 ------------- SPIN UP --------------- -[kpt 31 20 0] -69.8987 [1.000] -69.7583 [1.000] -36.0394 [1.000] -35.9980 [1.000] -35.9980 [1.000] -[kpt 31 20 1] -35.7944 [1.000] -35.7944 [1.000] -35.7526 [1.000] 14.4325 [1.000] 14.7780 [1.000] -[kpt 31 20 2] 14.7780 [1.000] 14.9209 [1.000] 15.1510 [1.000] 15.1510 [1.000] 17.3073 [1.000] -[kpt 31 20 3] 17.3073 [1.000] 17.4082 [1.000] 17.4082 [1.000] 21.5795 [0.000] 25.0907 [0.000] -[kpt 31 20 4] 25.0907 [0.000] 27.5590 [0.000] 29.8802 [0.000] 29.8802 [0.000] +[kpt 31 20 0] -69.8777 [1.000] -69.8676 [1.000] -36.0652 [1.000] -36.0149 [1.000] -36.0149 [1.000] +[kpt 31 20 1] -35.8641 [1.000] -35.8641 [1.000] -35.8134 [1.000] 14.3971 [1.000] 14.7443 [1.000] +[kpt 31 20 2] 14.7443 [1.000] 14.8978 [1.000] 15.1226 [1.000] 15.1226 [1.000] 17.3032 [1.000] +[kpt 31 20 3] 17.3032 [1.000] 17.3610 [1.000] 17.3610 [1.000] 21.5526 [0.000] 25.0807 [0.000] +[kpt 31 20 4] 25.0807 [0.000] 27.5454 [0.000] 29.8773 [0.000] 29.8773 [0.000] ------------ SPIN DOWN -------------- -[kpt 31 20 0] -67.1551 [1.000] -67.1403 [1.000] -33.4387 [1.000] -33.3824 [1.000] -33.3824 [1.000] -[kpt 31 20 1] -33.2138 [1.000] -33.2138 [1.000] -33.1570 [1.000] 15.7711 [1.000] 15.9078 [1.000] -[kpt 31 20 2] 16.3120 [1.000] 16.3120 [1.000] 16.5284 [1.000] 16.5284 [1.000] 19.9837 [0.000] -[kpt 31 20 3] 19.9837 [0.000] 20.0237 [0.000] 20.0237 [0.000] 23.0974 [0.000] 26.1474 [0.000] -[kpt 31 20 4] 26.1474 [0.000] 28.4520 [0.000] 30.6325 [0.000] 30.6325 [0.000] +[kpt 31 20 0] -67.0410 [1.000] -67.0302 [1.000] -33.3320 [1.000] -33.2752 [1.000] -33.2752 [1.000] +[kpt 31 20 1] -33.1062 [1.000] -33.1062 [1.000] -33.0490 [1.000] 15.8020 [1.000] 15.9797 [1.000] +[kpt 31 20 2] 16.3840 [1.000] 16.3840 [1.000] 16.5805 [1.000] 16.5805 [1.000] 20.0633 [0.000] +[kpt 31 20 3] 20.0633 [0.000] 20.0984 [0.000] 20.0984 [0.000] 23.1797 [0.000] 26.1975 [0.000] +[kpt 31 20 4] 26.1975 [0.000] 28.4899 [0.000] 30.6635 [0.000] 30.6635 [0.000] @@ -5721,19 +5721,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 32]: 0.375000 0.375000 0 ------------- SPIN UP --------------- -[kpt 32 20 0] -69.8978 [1.000] -69.7576 [1.000] -36.0265 [1.000] -36.0210 [1.000] -35.9639 [1.000] -[kpt 32 20 1] -35.8272 [1.000] -35.7795 [1.000] -35.7740 [1.000] 14.4908 [1.000] 14.5323 [1.000] -[kpt 32 20 2] 14.8462 [1.000] 14.9137 [1.000] 15.2973 [1.000] 15.3577 [1.000] 17.2933 [1.000] -[kpt 32 20 3] 17.3336 [1.000] 17.3758 [1.000] 17.4369 [1.000] 23.2073 [0.000] 23.2114 [0.000] -[kpt 32 20 4] 27.3707 [0.000] 27.3819 [0.000] 28.5008 [0.000] 28.5230 [0.000] +[kpt 32 20 0] -69.8752 [1.000] -69.8685 [1.000] -36.0465 [1.000] -36.0462 [1.000] -35.9421 [1.000] +[kpt 32 20 1] -35.9356 [1.000] -35.8409 [1.000] -35.8406 [1.000] 14.4761 [1.000] 14.4781 [1.000] +[kpt 32 20 2] 14.8466 [1.000] 14.8500 [1.000] 15.2956 [1.000] 15.2986 [1.000] 17.3078 [1.000] +[kpt 32 20 3] 17.3117 [1.000] 17.3606 [1.000] 17.3655 [1.000] 23.1916 [0.000] 23.1917 [0.000] +[kpt 32 20 4] 27.3691 [0.000] 27.3695 [0.000] 28.5014 [0.000] 28.5027 [0.000] ------------ SPIN DOWN -------------- -[kpt 32 20 0] -67.1530 [1.000] -67.1408 [1.000] -33.4180 [1.000] -33.4174 [1.000] -33.3031 [1.000] -[kpt 32 20 1] -33.2916 [1.000] -33.1880 [1.000] -33.1875 [1.000] 15.8946 [1.000] 15.9036 [1.000] -[kpt 32 20 2] 16.3172 [1.000] 16.3287 [1.000] 16.5605 [1.000] 16.5710 [1.000] 19.9944 [0.000] -[kpt 32 20 3] 19.9970 [0.000] 20.0987 [0.000] 20.0997 [0.000] 24.4575 [0.000] 24.4586 [0.000] -[kpt 32 20 4] 28.2859 [0.000] 28.2932 [0.000] 29.3033 [0.000] 29.3075 [0.000] +[kpt 32 20 0] -67.0382 [1.000] -67.0313 [1.000] -33.3109 [1.000] -33.3106 [1.000] -33.1933 [1.000] +[kpt 32 20 1] -33.1866 [1.000] -33.0801 [1.000] -33.0798 [1.000] 15.9590 [1.000] 15.9616 [1.000] +[kpt 32 20 2] 16.3841 [1.000] 16.3871 [1.000] 16.6206 [1.000] 16.6239 [1.000] 20.0702 [0.000] +[kpt 32 20 3] 20.0742 [0.000] 20.1717 [0.000] 20.1765 [0.000] 24.5235 [0.000] 24.5237 [0.000] +[kpt 32 20 4] 28.3305 [0.000] 28.3314 [0.000] 29.3376 [0.000] 29.3385 [0.000] @@ -5743,19 +5743,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 33]: 0.375000 0.500000 0 ------------- SPIN UP --------------- -[kpt 33 20 0] -69.8970 [1.000] -69.7569 [1.000] -36.0087 [1.000] -36.0087 [1.000] -35.9631 [1.000] -[kpt 33 20 1] -35.8264 [1.000] -35.8003 [1.000] -35.8003 [1.000] 14.6195 [1.000] 14.6911 [1.000] -[kpt 33 20 2] 14.7400 [1.000] 14.7400 [1.000] 15.3997 [1.000] 15.3997 [1.000] 17.3131 [1.000] -[kpt 33 20 3] 17.3169 [1.000] 17.4080 [1.000] 17.4329 [1.000] 24.3803 [0.000] 24.3803 [0.000] -[kpt 33 20 4] 26.2132 [0.000] 26.2231 [0.000] 29.3171 [0.000] 29.3171 [0.000] +[kpt 33 20 0] -69.8744 [1.000] -69.8678 [1.000] -36.0264 [1.000] -36.0264 [1.000] -35.9413 [1.000] +[kpt 33 20 1] -35.9348 [1.000] -35.8692 [1.000] -35.8692 [1.000] 14.6223 [1.000] 14.6259 [1.000] +[kpt 33 20 2] 14.7049 [1.000] 14.7050 [1.000] 15.3646 [1.000] 15.3646 [1.000] 17.3352 [1.000] +[kpt 33 20 3] 17.3397 [1.000] 17.3520 [1.000] 17.3575 [1.000] 24.3679 [0.000] 24.3679 [0.000] +[kpt 33 20 4] 26.2050 [0.000] 26.2054 [0.000] 29.3133 [0.000] 29.3133 [0.000] ------------ SPIN DOWN -------------- -[kpt 33 20 0] -67.1521 [1.000] -67.1399 [1.000] -33.3955 [1.000] -33.3955 [1.000] -33.3021 [1.000] -[kpt 33 20 1] -33.2906 [1.000] -33.2197 [1.000] -33.2197 [1.000] 15.9974 [1.000] 16.0084 [1.000] -[kpt 33 20 2] 16.2247 [1.000] 16.2247 [1.000] 16.6477 [1.000] 16.6477 [1.000] 20.0572 [0.000] -[kpt 33 20 3] 20.0590 [0.000] 20.1285 [0.000] 20.1289 [0.000] 25.4388 [0.000] 25.4388 [0.000] -[kpt 33 20 4] 27.2546 [0.000] 27.2608 [0.000] 30.0737 [0.000] 30.0737 [0.000] +[kpt 33 20 0] -67.0373 [1.000] -67.0304 [1.000] -33.2885 [1.000] -33.2885 [1.000] -33.1923 [1.000] +[kpt 33 20 1] -33.1857 [1.000] -33.1121 [1.000] -33.1121 [1.000] 16.0605 [1.000] 16.0635 [1.000] +[kpt 33 20 2] 16.2968 [1.000] 16.2969 [1.000] 16.7023 [1.000] 16.7023 [1.000] 20.1314 [0.000] +[kpt 33 20 3] 20.1359 [0.000] 20.1994 [0.000] 20.2047 [0.000] 25.4940 [0.000] 25.4941 [0.000] +[kpt 33 20 4] 27.3058 [0.000] 27.3068 [0.000] 30.1062 [0.000] 30.1062 [0.000] @@ -5765,35 +5765,69 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 34]: 0.500000 0.500000 0 ------------- SPIN UP --------------- -[kpt 34 20 0] -69.8963 [1.000] -69.7561 [1.000] -35.9722 [1.000] -35.9722 [1.000] -35.9722 [1.000] -[kpt 34 20 1] -35.8356 [1.000] -35.8356 [1.000] -35.8355 [1.000] 14.8964 [1.000] 14.8964 [1.000] -[kpt 34 20 2] 14.8964 [1.000] 14.9876 [1.000] 14.9876 [1.000] 14.9877 [1.000] 17.3222 [1.000] -[kpt 34 20 3] 17.3222 [1.000] 17.4383 [1.000] 17.4383 [1.000] 26.7489 [0.000] 26.7489 [0.000] -[kpt 34 20 4] 26.7489 [0.000] 26.7697 [0.000] 26.7697 [0.000] 26.7698 [0.000] +[kpt 34 20 0] -69.8737 [1.000] -69.8670 [1.000] -35.9504 [1.000] -35.9504 [1.000] -35.9504 [1.000] +[kpt 34 20 1] -35.9439 [1.000] -35.9439 [1.000] -35.9439 [1.000] 14.9046 [1.000] 14.9046 [1.000] +[kpt 34 20 2] 14.9046 [1.000] 14.9092 [1.000] 14.9092 [1.000] 14.9092 [1.000] 17.3573 [1.000] +[kpt 34 20 3] 17.3573 [1.000] 17.3628 [1.000] 17.3628 [1.000] 26.7509 [0.000] 26.7509 [0.000] +[kpt 34 20 4] 26.7509 [0.000] 26.7509 [0.000] 26.7509 [0.000] 26.7510 [0.000] ------------ SPIN DOWN -------------- -[kpt 34 20 0] -67.1513 [1.000] -67.1391 [1.000] -33.3126 [1.000] -33.3126 [1.000] -33.3126 [1.000] -[kpt 34 20 1] -33.3011 [1.000] -33.3011 [1.000] -33.3011 [1.000] 16.3041 [1.000] 16.3041 [1.000] -[kpt 34 20 2] 16.3042 [1.000] 16.3164 [1.000] 16.3164 [1.000] 16.3164 [1.000] 20.1356 [0.000] -[kpt 34 20 3] 20.1356 [0.000] 20.1360 [0.000] 20.1360 [0.000] 27.6715 [0.000] 27.6715 [0.000] -[kpt 34 20 4] 27.6715 [0.000] 27.6804 [0.000] 27.6804 [0.000] 27.6804 [0.000] +[kpt 34 20 0] -67.0365 [1.000] -67.0296 [1.000] -33.2029 [1.000] -33.2029 [1.000] -33.2029 [1.000] +[kpt 34 20 1] -33.1962 [1.000] -33.1962 [1.000] -33.1962 [1.000] 16.3723 [1.000] 16.3723 [1.000] +[kpt 34 20 2] 16.3723 [1.000] 16.3759 [1.000] 16.3759 [1.000] 16.3759 [1.000] 20.2065 [0.000] +[kpt 34 20 3] 20.2065 [0.000] 20.2118 [0.000] 20.2118 [0.000] 27.7193 [0.000] 27.7194 [0.000] +[kpt 34 20 4] 27.7194 [0.000] 27.7209 [0.000] 27.7209 [0.000] 27.7209 [0.000] Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 20/200 step time: 1.05 scf time: 19.02 secs RMS[dV]: 2.62e-03 ] + quench: [md: 0/100 scf: 20/200 step time: 1.57 scf time: 30.45 secs RMS[dV]: 6.53e-04 ] -average potential = -1.47e-15 +average potential = 3.66e-16 +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 2 steps +Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 3 steps +Davidson converged in 2 steps + +FERMI ENERGY = 18.18589813 eV +@@ EIGENVALUE SUM = -15.968460 Ha +@@ ION_ION = -173.990792 Ha +@@ ELECTROSTATIC = -66.339499 Ha +@@ VXC = -35.167901 Ha +@@ EXC = -29.217321 Ha +@@ TOTAL ENERGY = -250.348171 Ha +@@ estimated error = 6.57e-06 Ha +@@ TOTAL MAGNETIZATION = 4.29002509 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 4.56172635 Bohr mag/cell +Charge density mixing: Broyden + quench: [md: 0/100 scf: 21/200 step time: 1.55 scf time: 32.01 secs RMS[dV]: 1.18e-03 ] + + +average potential = -4.34e-16 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps +Davidson converged in 3 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -5805,21 +5839,21 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 18.17463661 eV -@@ EIGENVALUE SUM = -15.962366 Ha +FERMI ENERGY = 18.16030989 eV +@@ EIGENVALUE SUM = -15.949234 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.347186 Ha -@@ VXC = -35.173595 Ha -@@ EXC = -29.221499 Ha -@@ TOTAL ENERGY = -250.348247 Ha -@@ estimated error = 1.41e-04 Ha -@@ TOTAL MAGNETIZATION = 4.37747175 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.63215687 Bohr mag/cell +@@ ELECTROSTATIC = -66.363493 Ha +@@ VXC = -35.184787 Ha +@@ EXC = -29.229672 Ha +@@ TOTAL ENERGY = -250.348403 Ha +@@ estimated error = 1.77e-05 Ha +@@ TOTAL MAGNETIZATION = 4.47505413 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 4.75951063 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 21/200 step time: 0.67 scf time: 19.69 secs RMS[dV]: 3.73e-03 ] + quench: [md: 0/100 scf: 22/200 step time: 1.48 scf time: 33.49 secs RMS[dV]: 1.41e-03 ] -average potential = 2.51e-16 +average potential = 8.52e-16 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 3 steps @@ -5839,21 +5873,27 @@ Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 18.12678713 eV -@@ EIGENVALUE SUM = -15.940446 Ha +FERMI ENERGY = 18.14759723 eV +@@ EIGENVALUE SUM = -15.948079 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.376126 Ha -@@ VXC = -35.199267 Ha -@@ EXC = -29.240192 Ha -@@ TOTAL ENERGY = -250.348288 Ha -@@ estimated error = 1.42e-05 Ha -@@ TOTAL MAGNETIZATION = 4.66267932 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.94319025 Bohr mag/cell +@@ ELECTROSTATIC = -66.366062 Ha +@@ VXC = -35.189908 Ha +@@ EXC = -29.233379 Ha +@@ TOTAL ENERGY = -250.348403 Ha +@@ estimated error = 2.10e-06 Ha +@@ TOTAL MAGNETIZATION = 4.53705939 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 4.83048973 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 22/200 step time: 1.08 scf time: 20.78 secs RMS[dV]: 2.16e-03 ] + quench: [md: 0/100 scf: 23/200 step time: 1.68 scf time: 35.17 secs RMS[dV]: 6.27e-04 ] -average potential = 9.09e-16 +average potential = 3.59e-16 +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -5863,99 +5903,59 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -Davidson converged in 1 steps -Davidson converged in 1 steps Davidson converged in 2 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps Davidson converged in 2 steps Davidson converged in 2 steps -Davidson converged in 1 steps - -FERMI ENERGY = 18.11648272 eV -@@ EIGENVALUE SUM = -15.937406 Ha -@@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.380172 Ha -@@ VXC = -35.203336 Ha -@@ EXC = -29.243166 Ha -@@ TOTAL ENERGY = -250.348200 Ha -@@ estimated error = 1.57e-05 Ha -@@ TOTAL MAGNETIZATION = 4.71113066 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.99183138 Bohr mag/cell -Charge density mixing: Broyden - quench: [md: 0/100 scf: 23/200 step time: 0.63 scf time: 21.41 secs RMS[dV]: 1.03e-03 ] - - -average potential = -3.37e-16 -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 4 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 4 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -FERMI ENERGY = 18.18626351 eV -@@ EIGENVALUE SUM = -15.956580 Ha +FERMI ENERGY = 18.15513978 eV +@@ EIGENVALUE SUM = -15.938786 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.352458 Ha -@@ VXC = -35.172018 Ha -@@ EXC = -29.220387 Ha -@@ TOTAL ENERGY = -250.348199 Ha -@@ estimated error = 1.02e-05 Ha -@@ TOTAL MAGNETIZATION = 4.33072579 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.59430765 Bohr mag/cell +@@ ELECTROSTATIC = -66.375646 Ha +@@ VXC = -35.191250 Ha +@@ EXC = -29.234429 Ha +@@ TOTAL ENERGY = -250.348402 Ha +@@ estimated error = 6.80e-06 Ha +@@ TOTAL MAGNETIZATION = 4.53709221 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 4.82701017 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 24/200 step time: 1.22 scf time: 22.62 secs RMS[dV]: 2.76e-03 ] + quench: [md: 0/100 scf: 24/200 step time: 1.14 scf time: 36.31 secs RMS[dV]: 5.69e-04 ] -average potential = 3.21e-16 +average potential = 2.92e-16 +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -Davidson converged in 3 steps -Davidson converged in 3 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -Davidson converged in 3 steps Davidson converged in 2 steps Davidson converged in 2 steps -Davidson converged in 3 steps Davidson converged in 2 steps Davidson converged in 2 steps -Davidson converged in 3 steps Davidson converged in 2 steps -Davidson converged in 3 steps Davidson converged in 2 steps -FERMI ENERGY = 18.17209437 eV -@@ EIGENVALUE SUM = -15.942623 Ha +FERMI ENERGY = 18.15432240 eV +@@ EIGENVALUE SUM = -15.946179 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.369705 Ha -@@ VXC = -35.183589 Ha -@@ EXC = -29.228832 Ha -@@ TOTAL ENERGY = -250.348363 Ha -@@ estimated error = 4.21e-06 Ha -@@ TOTAL MAGNETIZATION = 4.45088862 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.72824060 Bohr mag/cell +@@ ELECTROSTATIC = -66.367450 Ha +@@ VXC = -35.188076 Ha +@@ EXC = -29.232064 Ha +@@ TOTAL ENERGY = -250.348408 Ha +@@ estimated error = 4.29e-06 Ha +@@ TOTAL MAGNETIZATION = 4.51527783 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 4.80028186 Bohr mag/cell Charge density mixing: Broyden WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 6 files = 5.7 Mb -WriteData: writing took 0.1 seconds, writing speed 91.727 Mbps -WriteRestart: writing took 0.1 seconds +WriteData: total size of each of the 4 files = 8.5 Mb +WriteData: writing took 0.1 seconds, writing speed 72.688 Mbps +WriteRestart: writing took 0.2 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 @@ -5963,19 +5963,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 0 25 0] -69.9657 [1.000] -69.8295 [1.000] -36.0535 [1.000] -36.0535 [1.000] -36.0535 [1.000] -[kpt 0 25 1] -35.7582 [1.000] -35.7582 [1.000] -35.7582 [1.000] 9.6680 [1.000] 13.3333 [1.000] -[kpt 0 25 2] 13.3333 [1.000] 15.8248 [1.000] 15.8248 [1.000] 15.8248 [1.000] 17.1263 [1.000] -[kpt 0 25 3] 17.1263 [1.000] 18.2529 [0.000] 18.2529 [0.000] 18.2529 [0.000] 27.9664 [0.000] -[kpt 0 25 4] 27.9664 [0.000] 27.9664 [0.000] 33.7796 [0.000] 33.7796 [0.000] +[kpt 0 25 0] -69.9873 [1.000] -69.8514 [1.000] -36.0746 [1.000] -36.0746 [1.000] -36.0746 [1.000] +[kpt 0 25 1] -35.7795 [1.000] -35.7795 [1.000] -35.7795 [1.000] 9.6679 [1.000] 13.3252 [1.000] +[kpt 0 25 2] 13.3252 [1.000] 15.8038 [1.000] 15.8038 [1.000] 15.8038 [1.000] 17.1131 [1.000] +[kpt 0 25 3] 17.1131 [1.000] 18.2296 [0.001] 18.2296 [0.001] 18.2296 [0.001] 27.9630 [0.000] +[kpt 0 25 4] 27.9630 [0.000] 27.9630 [0.000] 33.7775 [0.000] 33.7775 [0.000] ------------ SPIN DOWN -------------- -[kpt 0 25 0] -67.1109 [1.000] -66.9613 [1.000] -33.2887 [1.000] -33.2887 [1.000] -33.2887 [1.000] -[kpt 0 25 1] -32.9600 [1.000] -32.9600 [1.000] -32.9600 [1.000] 9.8121 [1.000] 15.1362 [1.000] -[kpt 0 25 2] 15.1362 [1.000] 17.9119 [1.000] 17.9119 [1.000] 17.9119 [1.000] 19.9032 [0.000] -[kpt 0 25 3] 19.9032 [0.000] 20.6676 [0.000] 20.6676 [0.000] 20.6676 [0.000] 28.2473 [0.000] -[kpt 0 25 4] 28.2473 [0.000] 28.2473 [0.000] 34.8637 [0.000] 34.8637 [0.000] +[kpt 0 25 0] -67.0900 [1.000] -66.9403 [1.000] -33.2685 [1.000] -33.2685 [1.000] -33.2685 [1.000] +[kpt 0 25 1] -32.9396 [1.000] -32.9396 [1.000] -32.9396 [1.000] 9.8122 [1.000] 15.1419 [1.000] +[kpt 0 25 2] 15.1419 [1.000] 17.9326 [1.000] 17.9326 [1.000] 17.9326 [1.000] 19.9150 [0.000] +[kpt 0 25 3] 19.9150 [0.000] 20.6910 [0.000] 20.6910 [0.000] 20.6910 [0.000] 28.2506 [0.000] +[kpt 0 25 4] 28.2506 [0.000] 28.2506 [0.000] 34.8675 [0.000] 34.8675 [0.000] @@ -5985,19 +5985,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 1 25 0] -69.9598 [1.000] -69.8339 [1.000] -36.0517 [1.000] -36.0417 [1.000] -36.0417 [1.000] -[kpt 1 25 1] -35.7790 [1.000] -35.7688 [1.000] -35.7688 [1.000] 9.9906 [1.000] 13.4711 [1.000] -[kpt 1 25 2] 13.4716 [1.000] 15.8236 [1.000] 15.8236 [1.000] 15.9127 [1.000] 16.9800 [1.000] -[kpt 1 25 3] 17.1834 [1.000] 17.9899 [1.000] 17.9899 [1.000] 18.1560 [0.983] 26.0720 [0.000] -[kpt 1 25 4] 28.5709 [0.000] 28.5709 [0.000] 33.8664 [0.000] 34.9967 [0.000] +[kpt 1 25 0] -69.9814 [1.000] -69.8558 [1.000] -36.0728 [1.000] -36.0628 [1.000] -36.0628 [1.000] +[kpt 1 25 1] -35.8004 [1.000] -35.7901 [1.000] -35.7901 [1.000] 9.9904 [1.000] 13.4628 [1.000] +[kpt 1 25 2] 13.4635 [1.000] 15.8027 [1.000] 15.8027 [1.000] 15.8916 [1.000] 16.9670 [1.000] +[kpt 1 25 3] 17.1701 [1.000] 17.9672 [1.000] 17.9672 [1.000] 18.1328 [1.040] 26.0681 [0.000] +[kpt 1 25 4] 28.5668 [0.000] 28.5668 [0.000] 33.8645 [0.000] 34.9950 [0.000] ------------ SPIN DOWN -------------- -[kpt 1 25 0] -67.1044 [1.000] -66.9661 [1.000] -33.2872 [1.000] -33.2755 [1.000] -33.2755 [1.000] -[kpt 1 25 1] -32.9838 [1.000] -32.9718 [1.000] -32.9718 [1.000] 10.1374 [1.000] 15.2425 [1.000] -[kpt 1 25 2] 15.3007 [1.000] 17.8973 [1.000] 17.8973 [1.000] 18.0103 [1.000] 19.7100 [0.000] -[kpt 1 25 3] 19.9753 [0.000] 20.3108 [0.000] 20.3108 [0.000] 20.5562 [0.000] 26.6455 [0.000] -[kpt 1 25 4] 28.9491 [0.000] 28.9491 [0.000] 34.9211 [0.000] 35.8617 [0.000] +[kpt 1 25 0] -67.0834 [1.000] -66.9452 [1.000] -33.2669 [1.000] -33.2552 [1.000] -33.2552 [1.000] +[kpt 1 25 1] -32.9634 [1.000] -32.9514 [1.000] -32.9514 [1.000] 10.1374 [1.000] 15.2480 [1.000] +[kpt 1 25 2] 15.3065 [1.000] 17.9179 [1.000] 17.9179 [1.000] 18.0312 [1.000] 19.7216 [0.000] +[kpt 1 25 3] 19.9872 [0.000] 20.3332 [0.000] 20.3332 [0.000] 20.5795 [0.000] 26.6498 [0.000] +[kpt 1 25 4] 28.9536 [0.000] 28.9536 [0.000] 34.9248 [0.000] 35.8647 [0.000] @@ -6007,19 +6007,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 2 25 0] -69.9433 [1.000] -69.8468 [1.000] -36.0424 [1.000] -36.0082 [1.000] -36.0082 [1.000] -[kpt 2 25 1] -35.8341 [1.000] -35.7993 [1.000] -35.7993 [1.000] 10.9093 [1.000] 13.7888 [1.000] -[kpt 2 25 2] 13.8675 [1.000] 15.8499 [1.000] 15.8499 [1.000] 16.1650 [1.000] 16.5614 [1.000] -[kpt 2 25 3] 17.3453 [1.000] 17.3891 [1.000] 17.3891 [1.000] 17.8820 [1.000] 22.9590 [0.000] -[kpt 2 25 4] 30.1829 [0.000] 30.1829 [0.000] 34.1462 [0.000] 35.9957 [0.000] +[kpt 2 25 0] -69.9649 [1.000] -69.8687 [1.000] -36.0635 [1.000] -36.0293 [1.000] -36.0293 [1.000] +[kpt 2 25 1] -35.8553 [1.000] -35.8206 [1.000] -35.8206 [1.000] 10.9091 [1.000] 13.7812 [1.000] +[kpt 2 25 2] 13.8588 [1.000] 15.8292 [1.000] 15.8292 [1.000] 16.1437 [1.000] 16.5490 [1.000] +[kpt 2 25 3] 17.3318 [1.000] 17.3676 [1.000] 17.3676 [1.000] 17.8591 [1.000] 22.9539 [0.000] +[kpt 2 25 4] 30.1776 [0.000] 30.1776 [0.000] 34.1447 [0.000] 35.9945 [0.000] ------------ SPIN DOWN -------------- -[kpt 2 25 0] -67.0861 [1.000] -66.9803 [1.000] -33.2780 [1.000] -33.2381 [1.000] -33.2381 [1.000] -[kpt 2 25 1] -33.0463 [1.000] -33.0056 [1.000] -33.0056 [1.000] 11.0729 [1.000] 15.4050 [1.000] -[kpt 2 25 2] 15.7772 [1.000] 17.8927 [1.000] 17.8927 [1.000] 18.2934 [0.000] 19.1611 [0.000] -[kpt 2 25 3] 19.5536 [0.000] 19.5536 [0.000] 20.1612 [0.000] 20.2417 [0.000] 23.9624 [0.000] -[kpt 2 25 4] 30.7271 [0.000] 30.7271 [0.000] 35.1125 [0.000] 36.6941 [0.000] +[kpt 2 25 0] -67.0652 [1.000] -66.9594 [1.000] -33.2578 [1.000] -33.2178 [1.000] -33.2178 [1.000] +[kpt 2 25 1] -33.0260 [1.000] -32.9852 [1.000] -32.9852 [1.000] 11.0730 [1.000] 15.4097 [1.000] +[kpt 2 25 2] 15.7835 [1.000] 17.9129 [1.000] 17.9129 [1.000] 18.3145 [0.000] 19.1717 [0.000] +[kpt 2 25 3] 19.5744 [0.000] 19.5744 [0.000] 20.1735 [0.000] 20.2647 [0.000] 23.9686 [0.000] +[kpt 2 25 4] 30.7332 [0.000] 30.7332 [0.000] 35.1158 [0.000] 36.6958 [0.000] @@ -6029,19 +6029,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 3 25 0] -69.9196 [1.000] -69.8670 [1.000] -36.0174 [1.000] -35.9589 [1.000] -35.9589 [1.000] -[kpt 3 25 1] -35.9047 [1.000] -35.8456 [1.000] -35.8456 [1.000] 12.2365 [1.000] 13.9673 [1.000] -[kpt 3 25 2] 14.4711 [1.000] 15.9335 [1.000] 15.9745 [1.000] 15.9745 [1.000] 16.5479 [1.000] -[kpt 3 25 3] 16.7559 [1.000] 16.7559 [1.000] 17.4773 [1.000] 17.6472 [1.000] 20.2005 [0.000] -[kpt 3 25 4] 32.4546 [0.000] 32.4546 [0.000] 34.6760 [0.000] 36.6966 [0.000] +[kpt 3 25 0] -69.9411 [1.000] -69.8890 [1.000] -36.0384 [1.000] -35.9799 [1.000] -35.9799 [1.000] +[kpt 3 25 1] -35.9259 [1.000] -35.8669 [1.000] -35.8669 [1.000] 12.2357 [1.000] 13.9613 [1.000] +[kpt 3 25 2] 14.4617 [1.000] 15.9220 [1.000] 15.9542 [1.000] 15.9542 [1.000] 16.5263 [1.000] +[kpt 3 25 3] 16.7352 [1.000] 16.7352 [1.000] 17.4547 [1.000] 17.6339 [1.000] 20.1930 [0.000] +[kpt 3 25 4] 32.4484 [0.000] 32.4484 [0.000] 34.6752 [0.000] 36.6963 [0.000] ------------ SPIN DOWN -------------- -[kpt 3 25 0] -67.0599 [1.000] -67.0026 [1.000] -33.2514 [1.000] -33.1830 [1.000] -33.1830 [1.000] -[kpt 3 25 1] -33.1262 [1.000] -33.0571 [1.000] -33.0571 [1.000] 12.4801 [1.000] 15.1444 [1.000] -[kpt 3 25 2] 16.5127 [1.000] 17.9902 [1.000] 17.9902 [1.000] 18.3485 [0.000] 18.7247 [0.000] -[kpt 3 25 3] 18.8148 [0.000] 18.8148 [0.000] 19.7790 [0.000] 20.4086 [0.000] 21.8526 [0.000] -[kpt 3 25 4] 33.1148 [0.000] 33.1148 [0.000] 35.4966 [0.000] 37.2373 [0.000] +[kpt 3 25 0] -67.0389 [1.000] -66.9816 [1.000] -33.2311 [1.000] -33.1627 [1.000] -33.1627 [1.000] +[kpt 3 25 1] -33.1059 [1.000] -33.0368 [1.000] -33.0368 [1.000] 12.4803 [1.000] 15.1472 [1.000] +[kpt 3 25 2] 16.5197 [1.000] 18.0100 [1.000] 18.0100 [1.000] 18.3579 [0.000] 18.7462 [0.000] +[kpt 3 25 3] 18.8346 [0.000] 18.8346 [0.000] 19.8015 [0.000] 20.4212 [0.000] 21.8618 [0.000] +[kpt 3 25 4] 33.1219 [0.000] 33.1219 [0.000] 35.4990 [0.000] 37.2375 [0.000] @@ -6051,19 +6051,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 4 25 0] -69.8962 [1.000] -69.8888 [1.000] -35.9740 [1.000] -35.9668 [1.000] -35.9052 [1.000] -[kpt 4 25 1] -35.9052 [1.000] -35.8980 [1.000] -35.8980 [1.000] 13.4812 [1.000] 13.4830 [1.000] -[kpt 4 25 2] 15.1944 [1.000] 15.1995 [1.000] 16.2641 [1.000] 16.2641 [1.000] 16.2705 [1.000] -[kpt 4 25 3] 16.2705 [1.000] 17.0046 [1.000] 17.0116 [1.000] 18.4013 [0.000] 18.4060 [0.000] -[kpt 4 25 4] 35.1254 [0.000] 35.1254 [0.000] 35.1257 [0.000] 35.1257 [0.000] +[kpt 4 25 0] -69.9159 [1.000] -69.9127 [1.000] -35.9931 [1.000] -35.9900 [1.000] -35.9243 [1.000] +[kpt 4 25 1] -35.9243 [1.000] -35.9213 [1.000] -35.9213 [1.000] 13.4788 [1.000] 13.4798 [1.000] +[kpt 4 25 2] 15.1852 [1.000] 15.1879 [1.000] 16.2457 [1.000] 16.2457 [1.000] 16.2481 [1.000] +[kpt 4 25 3] 16.2481 [1.000] 16.9847 [1.000] 16.9873 [1.000] 18.3913 [0.000] 18.3936 [0.000] +[kpt 4 25 4] 35.1190 [0.000] 35.1190 [0.000] 35.1191 [0.000] 35.1191 [0.000] ------------ SPIN DOWN -------------- -[kpt 4 25 0] -67.0317 [1.000] -67.0291 [1.000] -33.2010 [1.000] -33.1985 [1.000] -33.1206 [1.000] -[kpt 4 25 1] -33.1206 [1.000] -33.1181 [1.000] -33.1181 [1.000] 14.0399 [1.000] 14.0402 [1.000] -[kpt 4 25 2] 17.4134 [1.000] 17.4146 [1.000] 18.2805 [0.000] 18.2805 [0.000] 18.2830 [0.000] -[kpt 4 25 3] 18.2830 [0.000] 19.2438 [0.000] 19.2467 [0.000] 20.8088 [0.000] 20.8102 [0.000] -[kpt 4 25 4] 35.8277 [0.000] 35.8277 [0.000] 35.8278 [0.000] 35.8278 [0.000] +[kpt 4 25 0] -67.0098 [1.000] -67.0091 [1.000] -33.1798 [1.000] -33.1791 [1.000] -33.0993 [1.000] +[kpt 4 25 1] -33.0993 [1.000] -33.0986 [1.000] -33.0986 [1.000] 14.0408 [1.000] 14.0411 [1.000] +[kpt 4 25 2] 17.4217 [1.000] 17.4225 [1.000] 18.3011 [0.000] 18.3011 [0.000] 18.3016 [0.000] +[kpt 4 25 3] 18.3016 [0.000] 19.2670 [0.000] 19.2675 [0.000] 20.8209 [0.000] 20.8217 [0.000] +[kpt 4 25 4] 35.8350 [0.000] 35.8350 [0.000] 35.8350 [0.000] 35.8350 [0.000] @@ -6073,19 +6073,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 5 25 0] -69.9543 [1.000] -69.8379 [1.000] -36.0704 [1.000] -36.0307 [1.000] -36.0109 [1.000] -[kpt 5 25 1] -35.8192 [1.000] -35.7785 [1.000] -35.7582 [1.000] 10.3036 [1.000] 13.5874 [1.000] -[kpt 5 25 2] 13.6220 [1.000] 15.6554 [1.000] 15.7959 [1.000] 16.1645 [1.000] 16.9836 [1.000] -[kpt 5 25 3] 17.1413 [1.000] 17.5527 [1.000] 17.7330 [1.000] 18.2922 [0.000] 26.1779 [0.000] -[kpt 5 25 4] 27.0192 [0.000] 29.1179 [0.000] 34.4681 [0.000] 36.1227 [0.000] +[kpt 5 25 0] -69.9759 [1.000] -69.8598 [1.000] -36.0915 [1.000] -36.0518 [1.000] -36.0320 [1.000] +[kpt 5 25 1] -35.8405 [1.000] -35.7999 [1.000] -35.7795 [1.000] 10.3034 [1.000] 13.5791 [1.000] +[kpt 5 25 2] 13.6139 [1.000] 15.6346 [1.000] 15.7755 [1.000] 16.1432 [1.000] 16.9703 [1.000] +[kpt 5 25 3] 17.1280 [1.000] 17.5307 [1.000] 17.7111 [1.000] 18.2688 [0.000] 26.1739 [0.000] +[kpt 5 25 4] 27.0142 [0.000] 29.1133 [0.000] 34.4664 [0.000] 36.1213 [0.000] ------------ SPIN DOWN -------------- -[kpt 5 25 0] -67.0983 [1.000] -66.9706 [1.000] -33.3082 [1.000] -33.2632 [1.000] -33.2415 [1.000] -[kpt 5 25 1] -33.0289 [1.000] -32.9826 [1.000] -32.9601 [1.000] 10.4548 [1.000] 15.3976 [1.000] -[kpt 5 25 2] 15.4065 [1.000] 17.7024 [1.000] 17.8504 [1.000] 18.2877 [0.000] 19.7050 [0.000] -[kpt 5 25 3] 19.7831 [0.000] 19.9204 [0.000] 19.9672 [0.000] 20.7123 [0.000] 26.8377 [0.000] -[kpt 5 25 4] 27.6828 [0.000] 29.5561 [0.000] 35.3958 [0.000] 36.8363 [0.000] +[kpt 5 25 0] -67.0773 [1.000] -66.9496 [1.000] -33.2880 [1.000] -33.2429 [1.000] -33.2212 [1.000] +[kpt 5 25 1] -33.0085 [1.000] -32.9621 [1.000] -32.9396 [1.000] 10.4549 [1.000] 15.4031 [1.000] +[kpt 5 25 2] 15.4124 [1.000] 17.7228 [1.000] 17.8705 [1.000] 18.3087 [0.000] 19.7168 [0.000] +[kpt 5 25 3] 19.8045 [0.000] 19.9323 [0.000] 19.9884 [0.000] 20.7358 [0.000] 26.8423 [0.000] +[kpt 5 25 4] 27.6888 [0.000] 29.5611 [0.000] 35.3989 [0.000] 36.8388 [0.000] @@ -6095,19 +6095,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 6 25 0] -69.9389 [1.000] -69.8497 [1.000] -36.0780 [1.000] -35.9996 [1.000] -35.9652 [1.000] -[kpt 6 25 1] -35.8863 [1.000] -35.8065 [1.000] -35.7713 [1.000] 11.1873 [1.000] 13.8751 [1.000] -[kpt 6 25 2] 14.0096 [1.000] 15.5523 [1.000] 15.7485 [1.000] 16.5345 [1.000] 16.7309 [1.000] -[kpt 6 25 3] 16.8968 [1.000] 17.1833 [1.000] 17.2836 [1.000] 18.1913 [-0.022] 23.3102 [0.000] -[kpt 6 25 4] 28.0710 [0.000] 30.6156 [0.000] 34.8589 [0.000] 36.7918 [0.000] +[kpt 6 25 0] -69.9605 [1.000] -69.8716 [1.000] -36.0990 [1.000] -36.0207 [1.000] -35.9863 [1.000] +[kpt 6 25 1] -35.9076 [1.000] -35.8278 [1.000] -35.7926 [1.000] 11.1869 [1.000] 13.8668 [1.000] +[kpt 6 25 2] 14.0013 [1.000] 15.5319 [1.000] 15.7297 [1.000] 16.5129 [1.000] 16.7170 [1.000] +[kpt 6 25 3] 16.8758 [1.000] 17.1627 [1.000] 17.2701 [1.000] 18.1681 [0.058] 23.3049 [0.000] +[kpt 6 25 4] 28.0653 [0.000] 30.6102 [0.000] 34.8576 [0.000] 36.7901 [0.000] ------------ SPIN DOWN -------------- -[kpt 6 25 0] -67.0813 [1.000] -66.9835 [1.000] -33.3175 [1.000] -33.2284 [1.000] -33.1907 [1.000] -[kpt 6 25 1] -33.1046 [1.000] -33.0136 [1.000] -32.9748 [1.000] 11.3639 [1.000] 15.5525 [1.000] -[kpt 6 25 2] 15.8435 [1.000] 17.5627 [1.000] 17.7557 [1.000] 18.6985 [0.000] 19.0015 [0.000] -[kpt 6 25 3] 19.3074 [0.000] 19.3435 [0.000] 20.0867 [0.000] 20.5898 [0.000] 24.3485 [0.000] -[kpt 6 25 4] 28.8838 [0.000] 31.1714 [0.000] 35.6714 [0.000] 37.2521 [0.000] +[kpt 6 25 0] -67.0603 [1.000] -66.9625 [1.000] -33.2973 [1.000] -33.2081 [1.000] -33.1704 [1.000] +[kpt 6 25 1] -33.0843 [1.000] -32.9932 [1.000] -32.9544 [1.000] 11.3640 [1.000] 15.5577 [1.000] +[kpt 6 25 2] 15.8497 [1.000] 17.5826 [1.000] 17.7743 [1.000] 18.7199 [0.000] 19.0218 [0.000] +[kpt 6 25 3] 19.3269 [0.000] 19.3554 [0.000] 20.0990 [0.000] 20.6130 [0.000] 24.3552 [0.000] +[kpt 6 25 4] 28.8908 [0.000] 31.1776 [0.000] 35.6739 [0.000] 37.2543 [0.000] @@ -6117,19 +6117,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 7 25 0] -69.9168 [1.000] -69.8682 [1.000] -36.0640 [1.000] -35.9609 [1.000] -35.9538 [1.000] -[kpt 7 25 1] -35.9113 [1.000] -35.8491 [1.000] -35.8065 [1.000] 12.4319 [1.000] 14.0266 [1.000] -[kpt 7 25 2] 14.5454 [1.000] 15.5957 [1.000] 15.6143 [1.000] 16.2812 [1.000] 16.4702 [1.000] -[kpt 7 25 3] 16.7183 [1.000] 16.9727 [1.000] 17.6015 [1.000] 17.8751 [1.000] 20.4752 [0.000] -[kpt 7 25 4] 29.8859 [0.000] 32.7877 [0.000] 34.2809 [0.000] 35.4478 [0.000] +[kpt 7 25 0] -69.9384 [1.000] -69.8902 [1.000] -36.0851 [1.000] -35.9818 [1.000] -35.9749 [1.000] +[kpt 7 25 1] -35.9327 [1.000] -35.8704 [1.000] -35.8278 [1.000] 12.4304 [1.000] 14.0195 [1.000] +[kpt 7 25 2] 14.5362 [1.000] 15.5756 [1.000] 15.5999 [1.000] 16.2609 [1.000] 16.4536 [1.000] +[kpt 7 25 3] 16.6988 [1.000] 16.9508 [1.000] 17.5883 [1.000] 17.8523 [1.000] 20.4677 [0.000] +[kpt 7 25 4] 29.8802 [0.000] 32.7816 [0.000] 34.2775 [0.000] 35.4473 [0.000] ------------ SPIN DOWN -------------- -[kpt 7 25 0] -67.0568 [1.000] -67.0039 [1.000] -33.3030 [1.000] -33.1881 [1.000] -33.1773 [1.000] -[kpt 7 25 1] -33.1311 [1.000] -33.0610 [1.000] -33.0142 [1.000] 12.7175 [1.000] 15.2642 [1.000] -[kpt 7 25 2] 16.4903 [1.000] 17.5793 [1.000] 17.6184 [1.000] 18.3004 [0.000] 18.8476 [0.000] -[kpt 7 25 3] 18.8520 [0.000] 19.1890 [0.000] 20.2188 [0.000] 20.3553 [0.000] 22.0798 [0.000] -[kpt 7 25 4] 30.7553 [0.000] 33.4390 [0.000] 34.9583 [0.000] 36.0968 [0.000] +[kpt 7 25 0] -67.0359 [1.000] -66.9829 [1.000] -33.2827 [1.000] -33.1678 [1.000] -33.1570 [1.000] +[kpt 7 25 1] -33.1108 [1.000] -33.0406 [1.000] -32.9937 [1.000] 12.7181 [1.000] 15.2678 [1.000] +[kpt 7 25 2] 16.4976 [1.000] 17.5988 [1.000] 17.6334 [1.000] 18.3200 [0.000] 18.8657 [0.000] +[kpt 7 25 3] 18.8659 [0.000] 19.2107 [0.000] 20.2416 [0.000] 20.3678 [0.000] 22.0892 [0.000] +[kpt 7 25 4] 30.7625 [0.000] 33.4460 [0.000] 34.9626 [0.000] 36.0982 [0.000] @@ -6139,19 +6139,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 8 25 0] -69.8955 [1.000] -69.8881 [1.000] -36.0252 [1.000] -36.0227 [1.000] -35.9044 [1.000] -[kpt 8 25 1] -35.8972 [1.000] -35.8572 [1.000] -35.8547 [1.000] 13.5576 [1.000] 13.5589 [1.000] -[kpt 8 25 2] 15.1473 [1.000] 15.1511 [1.000] 15.8320 [1.000] 15.8344 [1.000] 16.5082 [1.000] -[kpt 8 25 3] 16.5119 [1.000] 17.4394 [1.000] 17.4423 [1.000] 18.4868 [0.000] 18.4909 [0.000] -[kpt 8 25 4] 31.9783 [0.000] 31.9789 [0.000] 35.3991 [0.000] 35.3996 [0.000] +[kpt 8 25 0] -69.9151 [1.000] -69.9120 [1.000] -36.0455 [1.000] -36.0445 [1.000] -35.9235 [1.000] +[kpt 8 25 1] -35.9205 [1.000] -35.8778 [1.000] -35.8767 [1.000] 13.5537 [1.000] 13.5544 [1.000] +[kpt 8 25 2] 15.1375 [1.000] 15.1395 [1.000] 15.8126 [1.000] 15.8135 [1.000] 16.4908 [1.000] +[kpt 8 25 3] 16.4920 [1.000] 17.4179 [1.000] 17.4190 [1.000] 18.4769 [0.000] 18.4789 [0.000] +[kpt 8 25 4] 31.9735 [0.000] 31.9739 [0.000] 35.3927 [0.000] 35.3930 [0.000] ------------ SPIN DOWN -------------- -[kpt 8 25 0] -67.0308 [1.000] -67.0282 [1.000] -33.2593 [1.000] -33.2584 [1.000] -33.1196 [1.000] -[kpt 8 25 1] -33.1171 [1.000] -33.0698 [1.000] -33.0689 [1.000] 14.1973 [1.000] 14.1976 [1.000] -[kpt 8 25 2] 17.1847 [1.000] 17.1850 [1.000] 17.8145 [1.000] 17.8156 [1.000] 18.6800 [0.000] -[kpt 8 25 3] 18.6814 [0.000] 19.7187 [0.000] 19.7200 [0.000] 20.8302 [0.000] 20.8317 [0.000] -[kpt 8 25 4] 32.7990 [0.000] 32.7991 [0.000] 36.0919 [0.000] 36.0921 [0.000] +[kpt 8 25 0] -67.0089 [1.000] -67.0082 [1.000] -33.2387 [1.000] -33.2385 [1.000] -33.0984 [1.000] +[kpt 8 25 1] -33.0976 [1.000] -33.0491 [1.000] -33.0488 [1.000] 14.1990 [1.000] 14.1992 [1.000] +[kpt 8 25 2] 17.1943 [1.000] 17.1948 [1.000] 17.8343 [1.000] 17.8345 [1.000] 18.6978 [0.000] +[kpt 8 25 3] 18.6979 [0.000] 19.7415 [0.000] 19.7417 [0.000] 20.8422 [0.000] 20.8431 [0.000] +[kpt 8 25 4] 32.8051 [0.000] 32.8052 [0.000] 36.0992 [0.000] 36.0992 [0.000] @@ -6161,19 +6161,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 9 25 0] -69.9267 [1.000] -69.8583 [1.000] -36.1110 [1.000] -35.9752 [1.000] -35.9654 [1.000] -[kpt 9 25 1] -35.9067 [1.000] -35.8273 [1.000] -35.7580 [1.000] 11.9318 [1.000] 13.9466 [1.000] -[kpt 9 25 2] 14.4845 [1.000] 15.2621 [1.000] 15.6983 [1.000] 16.2087 [1.000] 16.8344 [1.000] -[kpt 9 25 3] 16.9425 [1.000] 17.0506 [1.000] 17.1954 [1.000] 18.3876 [0.000] 23.2779 [0.000] -[kpt 9 25 4] 25.9782 [0.000] 31.8572 [0.000] 33.8418 [0.000] 35.1844 [0.000] +[kpt 9 25 0] -69.9483 [1.000] -69.8802 [1.000] -36.1320 [1.000] -35.9963 [1.000] -35.9864 [1.000] +[kpt 9 25 1] -35.9281 [1.000] -35.8487 [1.000] -35.7794 [1.000] 11.9303 [1.000] 13.9374 [1.000] +[kpt 9 25 2] 14.4763 [1.000] 15.2421 [1.000] 15.6826 [1.000] 16.1884 [1.000] 16.8155 [1.000] +[kpt 9 25 3] 16.9271 [1.000] 17.0286 [1.000] 17.1819 [1.000] 18.3642 [0.000] 23.2734 [0.000] +[kpt 9 25 4] 25.9702 [0.000] 31.8514 [0.000] 33.8381 [0.000] 35.1840 [0.000] ------------ SPIN DOWN -------------- -[kpt 9 25 0] -67.0678 [1.000] -66.9929 [1.000] -33.3550 [1.000] -33.2012 [1.000] -33.1932 [1.000] -[kpt 9 25 1] -33.1261 [1.000] -33.0367 [1.000] -32.9602 [1.000] 12.1790 [1.000] 15.6523 [1.000] -[kpt 9 25 2] 16.1833 [1.000] 17.2223 [1.000] 17.5541 [1.000] 18.2180 [-0.001] 18.9787 [0.000] -[kpt 9 25 3] 19.2789 [0.000] 19.5691 [0.000] 19.9907 [0.000] 20.8212 [0.000] 24.3223 [0.000] -[kpt 9 25 4] 27.1378 [0.000] 32.4471 [0.000] 34.5278 [0.000] 35.8522 [0.000] +[kpt 9 25 0] -67.0468 [1.000] -66.9719 [1.000] -33.3348 [1.000] -33.1809 [1.000] -33.1729 [1.000] +[kpt 9 25 1] -33.1058 [1.000] -33.0163 [1.000] -32.9397 [1.000] 12.1797 [1.000] 15.6593 [1.000] +[kpt 9 25 2] 16.1884 [1.000] 17.2417 [1.000] 17.5699 [1.000] 18.2375 [0.000] 18.9960 [0.000] +[kpt 9 25 3] 19.3008 [0.000] 19.5827 [0.000] 20.0028 [0.000] 20.8448 [0.000] 24.3285 [0.000] +[kpt 9 25 4] 27.1477 [0.000] 32.4536 [0.000] 34.5324 [0.000] 35.8535 [0.000] @@ -6183,19 +6183,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 10 25 0] -69.9094 [1.000] -69.8719 [1.000] -36.1194 [1.000] -36.0409 [1.000] -35.9397 [1.000] -[kpt 10 25 1] -35.8594 [1.000] -35.8510 [1.000] -35.7702 [1.000] 12.8360 [1.000] 13.8617 [1.000] -[kpt 10 25 2] 15.0772 [1.000] 15.1501 [1.000] 15.6325 [1.000] 15.8021 [1.000] 16.7331 [1.000] -[kpt 10 25 3] 16.9290 [1.000] 17.4628 [1.000] 17.5595 [1.000] 18.3056 [0.000] 20.9495 [0.000] -[kpt 10 25 4] 26.9167 [0.000] 31.1286 [0.000] 33.7676 [0.000] 35.6155 [0.000] +[kpt 10 25 0] -69.9309 [1.000] -69.8939 [1.000] -36.1404 [1.000] -36.0619 [1.000] -35.9607 [1.000] +[kpt 10 25 1] -35.8808 [1.000] -35.8723 [1.000] -35.7915 [1.000] 12.8316 [1.000] 13.8520 [1.000] +[kpt 10 25 2] 15.0688 [1.000] 15.1304 [1.000] 15.6128 [1.000] 15.7913 [1.000] 16.7154 [1.000] +[kpt 10 25 3] 16.9121 [1.000] 17.4498 [1.000] 17.5370 [1.000] 18.2822 [0.000] 20.9431 [0.000] +[kpt 10 25 4] 26.9090 [0.000] 31.1235 [0.000] 33.7615 [0.000] 35.6161 [0.000] ------------ SPIN DOWN -------------- -[kpt 10 25 0] -67.0485 [1.000] -67.0079 [1.000] -33.3652 [1.000] -33.2780 [1.000] -33.1614 [1.000] -[kpt 10 25 1] -33.0723 [1.000] -33.0640 [1.000] -32.9739 [1.000] 13.3266 [1.000] 15.2881 [1.000] -[kpt 10 25 2] 16.7560 [1.000] 17.0755 [1.000] 17.4423 [1.000] 17.5769 [1.000] 19.0229 [0.000] -[kpt 10 25 3] 19.4289 [0.000] 19.8563 [0.000] 20.2092 [0.000] 20.7214 [0.000] 22.3909 [0.000] -[kpt 10 25 4] 28.0722 [0.000] 31.9983 [0.000] 34.4015 [0.000] 36.0953 [0.000] +[kpt 10 25 0] -67.0276 [1.000] -66.9870 [1.000] -33.3451 [1.000] -33.2578 [1.000] -33.1411 [1.000] +[kpt 10 25 1] -33.0520 [1.000] -33.0436 [1.000] -32.9534 [1.000] 13.3285 [1.000] 15.2949 [1.000] +[kpt 10 25 2] 16.7615 [1.000] 17.0945 [1.000] 17.4542 [1.000] 17.5959 [1.000] 19.0389 [0.000] +[kpt 10 25 3] 19.4437 [0.000] 19.8787 [0.000] 20.2217 [0.000] 20.7448 [0.000] 22.3996 [0.000] +[kpt 10 25 4] 28.0818 [0.000] 32.0048 [0.000] 34.4083 [0.000] 36.0952 [0.000] @@ -6205,19 +6205,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 11 25 0] -69.8936 [1.000] -69.8862 [1.000] -36.0962 [1.000] -36.0953 [1.000] -35.9024 [1.000] -[kpt 11 25 1] -35.8952 [1.000] -35.8037 [1.000] -35.8029 [1.000] 13.5075 [1.000] 13.5076 [1.000] -[kpt 11 25 2] 15.2681 [1.000] 15.2688 [1.000] 15.5873 [1.000] 15.5910 [1.000] 16.8732 [1.000] -[kpt 11 25 3] 16.8738 [1.000] 18.0015 [1.000] 18.0026 [1.000] 18.6824 [0.000] 18.6852 [0.000] -[kpt 11 25 4] 28.8003 [0.000] 28.8006 [0.000] 36.1874 [0.000] 36.4092 [0.000] +[kpt 11 25 0] -69.9132 [1.000] -69.9101 [1.000] -36.1169 [1.000] -36.1166 [1.000] -35.9216 [1.000] +[kpt 11 25 1] -35.9185 [1.000] -35.8248 [1.000] -35.8244 [1.000] 13.4993 [1.000] 13.4995 [1.000] +[kpt 11 25 2] 15.2487 [1.000] 15.2490 [1.000] 15.5794 [1.000] 15.5814 [1.000] 16.8563 [1.000] +[kpt 11 25 3] 16.8564 [1.000] 17.9789 [1.000] 17.9793 [1.000] 18.6734 [0.000] 18.6748 [0.000] +[kpt 11 25 4] 28.7937 [0.000] 28.7940 [0.000] 36.1802 [0.000] 36.4104 [0.000] ------------ SPIN DOWN -------------- -[kpt 11 25 0] -67.0287 [1.000] -67.0261 [1.000] -33.3395 [1.000] -33.3392 [1.000] -33.1173 [1.000] -[kpt 11 25 1] -33.1147 [1.000] -33.0110 [1.000] -33.0107 [1.000] 14.4689 [1.000] 14.4691 [1.000] -[kpt 11 25 2] 17.1859 [1.000] 17.1862 [1.000] 17.2365 [1.000] 17.2367 [1.000] 19.2581 [0.000] -[kpt 11 25 3] 19.2586 [0.000] 20.3650 [0.000] 20.3656 [0.000] 20.8278 [0.000] 20.8291 [0.000] -[kpt 11 25 4] 29.8324 [0.000] 29.8325 [0.000] 36.6891 [0.000] 36.8528 [0.000] +[kpt 11 25 0] -67.0068 [1.000] -67.0061 [1.000] -33.3192 [1.000] -33.3191 [1.000] -33.0960 [1.000] +[kpt 11 25 1] -33.0953 [1.000] -32.9904 [1.000] -32.9904 [1.000] 14.4734 [1.000] 14.4736 [1.000] +[kpt 11 25 2] 17.2049 [1.000] 17.2049 [1.000] 17.2439 [1.000] 17.2443 [1.000] 19.2741 [0.000] +[kpt 11 25 3] 19.2743 [0.000] 20.3882 [0.000] 20.3883 [0.000] 20.8395 [0.000] 20.8402 [0.000] +[kpt 11 25 4] 29.8406 [0.000] 29.8407 [0.000] 36.6877 [0.000] 36.8601 [0.000] @@ -6227,19 +6227,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.000000 0.375000 0 ------------- SPIN UP --------------- -[kpt 12 25 0] -69.8994 [1.000] -69.8782 [1.000] -36.1514 [1.000] -36.1091 [1.000] -35.9196 [1.000] -[kpt 12 25 1] -35.8757 [1.000] -35.8018 [1.000] -35.7579 [1.000] 13.1159 [1.000] 13.5587 [1.000] -[kpt 12 25 2] 14.8892 [1.000] 15.1351 [1.000] 15.8893 [1.000] 16.7370 [1.000] 16.8893 [1.000] -[kpt 12 25 3] 17.2109 [1.000] 17.2762 [1.000] 18.0586 [1.000] 18.4841 [0.000] 20.5194 [0.000] -[kpt 12 25 4] 25.5579 [0.000] 28.4292 [0.000] 35.3290 [0.000] 35.8209 [0.000] +[kpt 12 25 0] -69.9207 [1.000] -69.9005 [1.000] -36.1724 [1.000] -36.1301 [1.000] -35.9405 [1.000] +[kpt 12 25 1] -35.8972 [1.000] -35.8231 [1.000] -35.7792 [1.000] 13.1075 [1.000] 13.5480 [1.000] +[kpt 12 25 2] 14.8699 [1.000] 15.1158 [1.000] 15.8803 [1.000] 16.7309 [1.000] 16.8727 [1.000] +[kpt 12 25 3] 17.1951 [1.000] 17.2624 [1.000] 18.0356 [1.000] 18.4605 [0.000] 20.5153 [0.000] +[kpt 12 25 4] 25.5477 [0.000] 28.4222 [0.000] 35.3228 [0.000] 35.8228 [0.000] ------------ SPIN DOWN -------------- -[kpt 12 25 0] -67.0372 [1.000] -67.0151 [1.000] -33.4016 [1.000] -33.3547 [1.000] -33.1387 [1.000] -[kpt 12 25 1] -33.0905 [1.000] -33.0092 [1.000] -32.9602 [1.000] 14.0141 [1.000] 14.9701 [1.000] -[kpt 12 25 2] 16.7737 [1.000] 17.0270 [1.000] 17.4663 [1.000] 17.7467 [1.000] 19.3478 [0.000] -[kpt 12 25 3] 19.7186 [0.000] 20.1052 [0.000] 20.4320 [0.000] 20.9315 [0.000] 21.8345 [0.000] -[kpt 12 25 4] 26.9796 [0.000] 29.5131 [0.000] 35.9526 [0.000] 36.0909 [0.000] +[kpt 12 25 0] -67.0162 [1.000] -66.9942 [1.000] -33.3815 [1.000] -33.3345 [1.000] -33.1184 [1.000] +[kpt 12 25 1] -33.0701 [1.000] -32.9888 [1.000] -32.9398 [1.000] 14.0190 [1.000] 14.9788 [1.000] +[kpt 12 25 2] 16.7923 [1.000] 17.0455 [1.000] 17.4703 [1.000] 17.7534 [1.000] 19.3630 [0.000] +[kpt 12 25 3] 19.7339 [0.000] 20.1177 [0.000] 20.4551 [0.000] 20.9552 [0.000] 21.8424 [0.000] +[kpt 12 25 4] 26.9917 [0.000] 29.5219 [0.000] 35.9593 [0.000] 36.0891 [0.000] @@ -6249,19 +6249,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.000000 0.375000 0 ------------- SPIN UP --------------- -[kpt 13 25 0] -69.8917 [1.000] -69.8843 [1.000] -36.1488 [1.000] -36.1486 [1.000] -35.9005 [1.000] -[kpt 13 25 1] -35.8932 [1.000] -35.7695 [1.000] -35.7693 [1.000] 13.3057 [1.000] 13.3066 [1.000] -[kpt 13 25 2] 14.8779 [1.000] 14.8781 [1.000] 16.6021 [1.000] 16.6065 [1.000] 17.1032 [1.000] -[kpt 13 25 3] 17.1046 [1.000] 18.3882 [0.000] 18.3885 [0.000] 18.7627 [0.000] 18.7641 [0.000] -[kpt 13 25 4] 26.4125 [0.000] 26.4127 [0.000] 36.2671 [0.000] 36.2673 [0.000] +[kpt 13 25 0] -69.9114 [1.000] -69.9082 [1.000] -36.1697 [1.000] -36.1696 [1.000] -35.9196 [1.000] +[kpt 13 25 1] -35.9165 [1.000] -35.7907 [1.000] -35.7907 [1.000] 13.2958 [1.000] 13.2958 [1.000] +[kpt 13 25 2] 14.8588 [1.000] 14.8588 [1.000] 16.5934 [1.000] 16.5957 [1.000] 17.0871 [1.000] +[kpt 13 25 3] 17.0881 [1.000] 18.3649 [0.000] 18.3650 [0.000] 18.7574 [0.000] 18.7582 [0.000] +[kpt 13 25 4] 26.4034 [0.000] 26.4036 [0.000] 36.2702 [0.000] 36.2702 [0.000] ------------ SPIN DOWN -------------- -[kpt 13 25 0] -67.0266 [1.000] -67.0239 [1.000] -33.3989 [1.000] -33.3989 [1.000] -33.1149 [1.000] -[kpt 13 25 1] -33.1124 [1.000] -32.9731 [1.000] -32.9731 [1.000] 14.5452 [1.000] 14.5457 [1.000] -[kpt 13 25 2] 16.7499 [1.000] 16.7499 [1.000] 17.9942 [1.000] 17.9945 [1.000] 19.6531 [0.000] -[kpt 13 25 3] 19.6532 [0.000] 20.5787 [0.000] 20.5800 [0.000] 20.8173 [0.000] 20.8174 [0.000] -[kpt 13 25 4] 27.7281 [0.000] 27.7285 [0.000] 36.3555 [0.000] 36.3556 [0.000] +[kpt 13 25 0] -67.0047 [1.000] -67.0039 [1.000] -33.3788 [1.000] -33.3788 [1.000] -33.0936 [1.000] +[kpt 13 25 1] -33.0929 [1.000] -32.9527 [1.000] -32.9527 [1.000] 14.5532 [1.000] 14.5533 [1.000] +[kpt 13 25 2] 16.7683 [1.000] 16.7684 [1.000] 17.9975 [1.000] 17.9977 [1.000] 19.6682 [0.000] +[kpt 13 25 3] 19.6687 [0.000] 20.5900 [0.000] 20.5908 [0.000] 20.8409 [0.000] 20.8410 [0.000] +[kpt 13 25 4] 27.7393 [0.000] 27.7395 [0.000] 36.3523 [0.000] 36.3524 [0.000] @@ -6271,19 +6271,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.000000 0.500000 0 ------------- SPIN UP --------------- -[kpt 14 25 0] -69.8909 [1.000] -69.8835 [1.000] -36.1681 [1.000] -36.1680 [1.000] -35.8997 [1.000] -[kpt 14 25 1] -35.8924 [1.000] -35.7578 [1.000] -35.7578 [1.000] 13.2128 [1.000] 13.2139 [1.000] -[kpt 14 25 2] 14.7401 [1.000] 14.7402 [1.000] 17.1644 [1.000] 17.1661 [1.000] 17.3152 [1.000] -[kpt 14 25 3] 17.3212 [1.000] 18.5244 [0.000] 18.5244 [0.000] 18.6243 [0.000] 18.6243 [0.000] -[kpt 14 25 4] 25.4676 [0.000] 25.4681 [0.000] 36.1950 [0.000] 36.1950 [0.000] +[kpt 14 25 0] -69.9106 [1.000] -69.9074 [1.000] -36.1890 [1.000] -36.1890 [1.000] -35.9188 [1.000] +[kpt 14 25 1] -35.9157 [1.000] -35.7791 [1.000] -35.7791 [1.000] 13.2024 [1.000] 13.2025 [1.000] +[kpt 14 25 2] 14.7211 [1.000] 14.7211 [1.000] 17.1483 [1.000] 17.1495 [1.000] 17.3028 [1.000] +[kpt 14 25 3] 17.3058 [1.000] 18.5008 [0.000] 18.5008 [0.000] 18.6249 [0.000] 18.6249 [0.000] +[kpt 14 25 4] 25.4569 [0.000] 25.4570 [0.000] 36.1986 [0.000] 36.1986 [0.000] ------------ SPIN DOWN -------------- -[kpt 14 25 0] -67.0257 [1.000] -67.0231 [1.000] -33.4208 [1.000] -33.4208 [1.000] -33.1140 [1.000] -[kpt 14 25 1] -33.1114 [1.000] -32.9602 [1.000] -32.9602 [1.000] 14.5294 [1.000] 14.5301 [1.000] -[kpt 14 25 2] 16.5960 [1.000] 16.5961 [1.000] 18.7113 [0.000] 18.7113 [0.000] 19.7856 [0.000] -[kpt 14 25 3] 19.7859 [0.000] 20.1663 [0.000] 20.1679 [0.000] 20.9775 [0.000] 20.9776 [0.000] -[kpt 14 25 4] 26.9624 [0.000] 26.9629 [0.000] 36.1965 [0.000] 36.1965 [0.000] +[kpt 14 25 0] -67.0038 [1.000] -67.0030 [1.000] -33.4007 [1.000] -33.4007 [1.000] -33.0927 [1.000] +[kpt 14 25 1] -33.0920 [1.000] -32.9398 [1.000] -32.9398 [1.000] 14.5386 [1.000] 14.5387 [1.000] +[kpt 14 25 2] 16.6143 [1.000] 16.6144 [1.000] 18.7106 [0.000] 18.7106 [0.000] 19.8007 [0.000] +[kpt 14 25 3] 19.8012 [0.000] 20.1794 [0.000] 20.1804 [0.000] 21.0013 [0.000] 21.0014 [0.000] +[kpt 14 25 4] 26.9753 [0.000] 26.9755 [0.000] 36.1926 [0.000] 36.1926 [0.000] @@ -6293,19 +6293,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 15 25 0] -69.9491 [1.000] -69.8416 [1.000] -36.0579 [1.000] -36.0579 [1.000] -35.9753 [1.000] -[kpt 15 25 1] -35.8539 [1.000] -35.7694 [1.000] -35.7694 [1.000] 10.6096 [1.000] 13.7355 [1.000] -[kpt 15 25 2] 13.7355 [1.000] 15.6173 [1.000] 15.6173 [1.000] 16.4279 [1.000] 17.0038 [1.000] -[kpt 15 25 3] 17.0562 [1.000] 17.0562 [1.000] 18.0318 [1.000] 18.0318 [1.000] 26.7043 [0.000] -[kpt 15 25 4] 26.7043 [0.000] 27.8100 [0.000] 36.3019 [0.000] 36.3019 [0.000] +[kpt 15 25 0] -69.9707 [1.000] -69.8635 [1.000] -36.0790 [1.000] -36.0790 [1.000] -35.9964 [1.000] +[kpt 15 25 1] -35.8752 [1.000] -35.7907 [1.000] -35.7907 [1.000] 10.6093 [1.000] 13.7272 [1.000] +[kpt 15 25 2] 13.7272 [1.000] 15.5971 [1.000] 15.5971 [1.000] 16.4065 [1.000] 16.9829 [1.000] +[kpt 15 25 3] 17.0428 [1.000] 17.0428 [1.000] 18.0092 [1.000] 18.0092 [1.000] 26.6998 [0.000] +[kpt 15 25 4] 26.6998 [0.000] 27.8045 [0.000] 36.3005 [0.000] 36.3005 [0.000] ------------ SPIN DOWN -------------- -[kpt 15 25 0] -67.0926 [1.000] -66.9746 [1.000] -33.2942 [1.000] -33.2942 [1.000] -33.2015 [1.000] -[kpt 15 25 1] -33.0677 [1.000] -32.9726 [1.000] -32.9726 [1.000] 10.7659 [1.000] 15.5312 [1.000] -[kpt 15 25 2] 15.5312 [1.000] 17.6474 [1.000] 17.6474 [1.000] 18.5686 [0.000] 19.0835 [0.000] -[kpt 15 25 3] 19.8005 [0.000] 19.8005 [0.000] 20.3695 [0.000] 20.3695 [0.000] 27.4530 [0.000] -[kpt 15 25 4] 27.4530 [0.000] 28.4573 [0.000] 36.9881 [0.000] 36.9881 [0.000] +[kpt 15 25 0] -67.0716 [1.000] -66.9536 [1.000] -33.2740 [1.000] -33.2740 [1.000] -33.1812 [1.000] +[kpt 15 25 1] -33.0474 [1.000] -32.9521 [1.000] -32.9521 [1.000] 10.7660 [1.000] 15.5370 [1.000] +[kpt 15 25 2] 15.5370 [1.000] 17.6672 [1.000] 17.6672 [1.000] 18.5897 [0.000] 19.1034 [0.000] +[kpt 15 25 3] 19.8124 [0.000] 19.8124 [0.000] 20.3918 [0.000] 20.3918 [0.000] 27.4586 [0.000] +[kpt 15 25 4] 27.4586 [0.000] 28.4638 [0.000] 36.9906 [0.000] 36.9906 [0.000] @@ -6315,19 +6315,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 16 25 0] -69.9348 [1.000] -69.8523 [1.000] -36.0784 [1.000] -36.0226 [1.000] -35.9286 [1.000] -[kpt 16 25 1] -35.9181 [1.000] -35.8017 [1.000] -35.7727 [1.000] 11.4662 [1.000] 14.0551 [1.000] -[kpt 16 25 2] 14.0637 [1.000] 15.4707 [1.000] 15.5160 [1.000] 16.3392 [1.000] 16.8318 [1.000] -[kpt 16 25 3] 16.8742 [1.000] 17.2399 [1.000] 17.4606 [1.000] 18.0827 [1.000] 23.7007 [0.000] -[kpt 16 25 4] 28.0540 [0.000] 28.7585 [0.000] 36.5045 [0.000] 36.8692 [0.000] +[kpt 16 25 0] -69.9564 [1.000] -69.8742 [1.000] -36.0994 [1.000] -36.0437 [1.000] -35.9487 [1.000] +[kpt 16 25 1] -35.9404 [1.000] -35.8230 [1.000] -35.7940 [1.000] 11.4655 [1.000] 14.0462 [1.000] +[kpt 16 25 2] 14.0556 [1.000] 15.4509 [1.000] 15.4973 [1.000] 16.3193 [1.000] 16.8177 [1.000] +[kpt 16 25 3] 16.8527 [1.000] 17.2263 [1.000] 17.4393 [1.000] 18.0601 [1.000] 23.6949 [0.000] +[kpt 16 25 4] 28.0487 [0.000] 28.7527 [0.000] 36.5032 [0.000] 36.8680 [0.000] ------------ SPIN DOWN -------------- -[kpt 16 25 0] -67.0767 [1.000] -66.9863 [1.000] -33.3180 [1.000] -33.2547 [1.000] -33.1484 [1.000] -[kpt 16 25 1] -33.1413 [1.000] -33.0085 [1.000] -32.9764 [1.000] 11.6531 [1.000] 15.7187 [1.000] -[kpt 16 25 2] 15.9068 [1.000] 17.4469 [1.000] 17.5086 [1.000] 18.3118 [0.000] 19.0469 [0.000] -[kpt 16 25 3] 19.4723 [0.000] 19.6826 [0.000] 20.0296 [0.000] 20.4466 [0.000] 24.7867 [0.000] -[kpt 16 25 4] 28.9329 [0.000] 29.4851 [0.000] 36.9553 [0.000] 37.4809 [0.000] +[kpt 16 25 0] -67.0558 [1.000] -66.9654 [1.000] -33.2978 [1.000] -33.2344 [1.000] -33.1278 [1.000] +[kpt 16 25 1] -33.1212 [1.000] -32.9880 [1.000] -32.9560 [1.000] 11.6534 [1.000] 15.7239 [1.000] +[kpt 16 25 2] 15.9132 [1.000] 17.4662 [1.000] 17.5269 [1.000] 18.3305 [0.000] 19.0683 [0.000] +[kpt 16 25 3] 19.4846 [0.000] 19.7031 [0.000] 20.0419 [0.000] 20.4688 [0.000] 24.7942 [0.000] +[kpt 16 25 4] 28.9397 [0.000] 29.4919 [0.000] 36.9573 [0.000] 37.4833 [0.000] @@ -6337,19 +6337,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 17 25 0] -69.9143 [1.000] -69.8692 [1.000] -36.0763 [1.000] -35.9897 [1.000] -35.9705 [1.000] -[kpt 17 25 1] -35.8779 [1.000] -35.8507 [1.000] -35.7952 [1.000] 12.6452 [1.000] 14.1828 [1.000] -[kpt 17 25 2] 14.5150 [1.000] 15.3384 [1.000] 15.5377 [1.000] 15.9150 [1.000] 16.5963 [1.000] -[kpt 17 25 3] 16.9094 [1.000] 17.2902 [1.000] 17.6539 [1.000] 17.8741 [1.000] 20.8378 [0.000] -[kpt 17 25 4] 29.8507 [0.000] 30.4354 [0.000] 34.0606 [0.000] 35.0416 [0.000] +[kpt 17 25 0] -69.9358 [1.000] -69.8912 [1.000] -36.0973 [1.000] -36.0107 [1.000] -35.9915 [1.000] +[kpt 17 25 1] -35.8992 [1.000] -35.8721 [1.000] -35.8165 [1.000] 12.6432 [1.000] 14.1754 [1.000] +[kpt 17 25 2] 14.5051 [1.000] 15.3226 [1.000] 15.5185 [1.000] 15.8961 [1.000] 16.5804 [1.000] +[kpt 17 25 3] 16.8893 [1.000] 17.2704 [1.000] 17.6391 [1.000] 17.8523 [1.000] 20.8296 [0.000] +[kpt 17 25 4] 29.8454 [0.000] 30.4297 [0.000] 34.0577 [0.000] 35.0376 [0.000] ------------ SPIN DOWN -------------- -[kpt 17 25 0] -67.0540 [1.000] -67.0050 [1.000] -33.3167 [1.000] -33.2204 [1.000] -33.1964 [1.000] -[kpt 17 25 1] -33.0934 [1.000] -33.0631 [1.000] -33.0014 [1.000] 12.9616 [1.000] 15.4195 [1.000] -[kpt 17 25 2] 16.4396 [1.000] 17.3086 [1.000] 17.4440 [1.000] 17.8791 [1.000] 19.0674 [0.000] -[kpt 17 25 3] 19.1007 [0.000] 19.5791 [0.000] 20.2408 [0.000] 20.3254 [0.000] 22.4293 [0.000] -[kpt 17 25 4] 30.7728 [0.000] 31.1804 [0.000] 34.7308 [0.000] 35.6487 [0.000] +[kpt 17 25 0] -67.0330 [1.000] -66.9841 [1.000] -33.2965 [1.000] -33.2002 [1.000] -33.1761 [1.000] +[kpt 17 25 1] -33.0731 [1.000] -33.0427 [1.000] -32.9810 [1.000] 12.9624 [1.000] 15.4237 [1.000] +[kpt 17 25 2] 16.4475 [1.000] 17.3239 [1.000] 17.4627 [1.000] 17.8969 [1.000] 19.0812 [0.000] +[kpt 17 25 3] 19.1196 [0.000] 19.6007 [0.000] 20.2620 [0.000] 20.3380 [0.000] 22.4399 [0.000] +[kpt 17 25 4] 30.7797 [0.000] 31.1870 [0.000] 34.7347 [0.000] 35.6529 [0.000] @@ -6359,19 +6359,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 18]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 18 25 0] -69.8947 [1.000] -69.8873 [1.000] -36.0469 [1.000] -36.0449 [1.000] -35.9136 [1.000] -[kpt 18 25 1] -35.9063 [1.000] -35.8331 [1.000] -35.8311 [1.000] 13.6863 [1.000] 13.6870 [1.000] -[kpt 18 25 2] 14.9941 [1.000] 14.9960 [1.000] 15.7489 [1.000] 15.7492 [1.000] 16.5865 [1.000] -[kpt 18 25 3] 16.5895 [1.000] 17.5574 [1.000] 17.5606 [1.000] 18.7630 [0.000] 18.7658 [0.000] -[kpt 18 25 4] 31.8671 [0.000] 31.8680 [0.000] 32.5450 [0.000] 32.5453 [0.000] +[kpt 18 25 0] -69.9143 [1.000] -69.9112 [1.000] -36.0673 [1.000] -36.0665 [1.000] -35.9327 [1.000] +[kpt 18 25 1] -35.9296 [1.000] -35.8538 [1.000] -35.8530 [1.000] 13.6812 [1.000] 13.6817 [1.000] +[kpt 18 25 2] 14.9823 [1.000] 14.9835 [1.000] 15.7306 [1.000] 15.7308 [1.000] 16.5690 [1.000] +[kpt 18 25 3] 16.5699 [1.000] 17.5382 [1.000] 17.5396 [1.000] 18.7513 [0.000] 18.7526 [0.000] +[kpt 18 25 4] 31.8628 [0.000] 31.8635 [0.000] 32.5400 [0.000] 32.5401 [0.000] ------------ SPIN DOWN -------------- -[kpt 18 25 0] -67.0299 [1.000] -67.0273 [1.000] -33.2836 [1.000] -33.2829 [1.000] -33.1303 [1.000] -[kpt 18 25 1] -33.1277 [1.000] -33.0429 [1.000] -33.0422 [1.000] 14.3749 [1.000] 14.3750 [1.000] -[kpt 18 25 2] 16.9646 [1.000] 16.9649 [1.000] 17.6414 [1.000] 17.6416 [1.000] 18.8693 [0.000] -[kpt 18 25 3] 18.8704 [0.000] 19.9735 [0.000] 19.9745 [0.000] 20.9685 [0.000] 20.9697 [0.000] -[kpt 18 25 4] 32.7134 [0.000] 32.7135 [0.000] 33.2435 [0.000] 33.2437 [0.000] +[kpt 18 25 0] -67.0080 [1.000] -67.0073 [1.000] -33.2632 [1.000] -33.2630 [1.000] -33.1090 [1.000] +[kpt 18 25 1] -33.1083 [1.000] -33.0223 [1.000] -33.0220 [1.000] 14.3771 [1.000] 14.3773 [1.000] +[kpt 18 25 2] 16.9756 [1.000] 16.9760 [1.000] 17.6595 [1.000] 17.6596 [1.000] 18.8865 [0.000] +[kpt 18 25 3] 18.8866 [0.000] 19.9945 [0.000] 19.9948 [0.000] 20.9816 [0.000] 20.9823 [0.000] +[kpt 18 25 4] 32.7191 [0.000] 32.7194 [0.000] 33.2492 [0.000] 33.2492 [0.000] @@ -6381,19 +6381,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 19]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 19 25 0] -69.9234 [1.000] -69.8601 [1.000] -36.0969 [1.000] -36.0092 [1.000] -35.9842 [1.000] -[kpt 19 25 1] -35.8777 [1.000] -35.8202 [1.000] -35.7708 [1.000] 12.2100 [1.000] 14.1434 [1.000] -[kpt 19 25 2] 14.5243 [1.000] 15.2024 [1.000] 15.4140 [1.000] 15.7148 [1.000] 16.9891 [1.000] -[kpt 19 25 3] 17.1816 [1.000] 17.2255 [1.000] 17.4581 [1.000] 18.1099 [0.996] 23.8390 [0.000] -[kpt 19 25 4] 26.0564 [0.000] 29.4487 [0.000] 33.9858 [0.000] 36.9693 [0.000] +[kpt 19 25 0] -69.9449 [1.000] -69.8820 [1.000] -36.1180 [1.000] -36.0302 [1.000] -36.0053 [1.000] +[kpt 19 25 1] -35.8990 [1.000] -35.8415 [1.000] -35.7921 [1.000] 12.2084 [1.000] 14.1340 [1.000] +[kpt 19 25 2] 14.5158 [1.000] 15.1830 [1.000] 15.3970 [1.000] 15.6959 [1.000] 16.9742 [1.000] +[kpt 19 25 3] 17.1679 [1.000] 17.2054 [1.000] 17.4368 [1.000] 18.0876 [0.998] 23.8337 [0.000] +[kpt 19 25 4] 26.0488 [0.000] 29.4432 [0.000] 33.9825 [0.000] 36.9689 [0.000] ------------ SPIN DOWN -------------- -[kpt 19 25 0] -67.0640 [1.000] -66.9949 [1.000] -33.3392 [1.000] -33.2400 [1.000] -33.2141 [1.000] -[kpt 19 25 1] -33.0931 [1.000] -33.0290 [1.000] -32.9744 [1.000] 12.4609 [1.000] 15.8590 [1.000] -[kpt 19 25 2] 16.2232 [1.000] 17.1369 [1.000] 17.2943 [1.000] 17.6051 [1.000] 19.4754 [0.000] -[kpt 19 25 3] 19.6371 [0.000] 19.6694 [0.000] 19.9644 [0.000] 20.4908 [0.000] 24.9445 [0.000] -[kpt 19 25 4] 27.1936 [0.000] 30.2205 [0.000] 34.6397 [0.000] 37.3092 [0.000] +[kpt 19 25 0] -67.0431 [1.000] -66.9739 [1.000] -33.3190 [1.000] -33.2197 [1.000] -33.1939 [1.000] +[kpt 19 25 1] -33.0728 [1.000] -33.0086 [1.000] -32.9540 [1.000] 12.4617 [1.000] 15.8661 [1.000] +[kpt 19 25 2] 16.2287 [1.000] 17.1556 [1.000] 17.3109 [1.000] 17.6227 [1.000] 19.4944 [0.000] +[kpt 19 25 3] 19.6537 [0.000] 19.6877 [0.000] 19.9769 [0.000] 20.5125 [0.000] 24.9521 [0.000] +[kpt 19 25 4] 27.2031 [0.000] 30.2270 [0.000] 34.6439 [0.000] 37.3098 [0.000] @@ -6403,19 +6403,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 20]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 20 25 0] -69.9073 [1.000] -69.8725 [1.000] -36.1092 [1.000] -36.0485 [1.000] -35.9652 [1.000] -[kpt 20 25 1] -35.8603 [1.000] -35.8341 [1.000] -35.7784 [1.000] 13.0914 [1.000] 14.0691 [1.000] -[kpt 20 25 2] 14.9451 [1.000] 15.0675 [1.000] 15.4617 [1.000] 15.5171 [1.000] 16.9259 [1.000] -[kpt 20 25 3] 16.9458 [1.000] 17.3593 [1.000] 18.0170 [1.000] 18.1637 [0.802] 21.5086 [0.000] -[kpt 20 25 4] 27.0577 [0.000] 30.9168 [0.000] 31.2925 [0.000] 35.0512 [0.000] +[kpt 20 25 0] -69.9287 [1.000] -69.8946 [1.000] -36.1302 [1.000] -36.0695 [1.000] -35.9863 [1.000] +[kpt 20 25 1] -35.8816 [1.000] -35.8554 [1.000] -35.7997 [1.000] 13.0867 [1.000] 14.0588 [1.000] +[kpt 20 25 2] 14.9346 [1.000] 15.0491 [1.000] 15.4449 [1.000] 15.5033 [1.000] 16.9098 [1.000] +[kpt 20 25 3] 16.9273 [1.000] 17.3447 [1.000] 17.9957 [1.000] 18.1443 [0.853] 21.5007 [0.000] +[kpt 20 25 4] 27.0504 [0.000] 30.9118 [0.000] 31.2876 [0.000] 35.0488 [0.000] ------------ SPIN DOWN -------------- -[kpt 20 25 0] -67.0461 [1.000] -67.0086 [1.000] -33.3537 [1.000] -33.2864 [1.000] -33.1907 [1.000] -[kpt 20 25 1] -33.0738 [1.000] -33.0447 [1.000] -32.9829 [1.000] 13.5879 [1.000] 15.5043 [1.000] -[kpt 20 25 2] 16.6335 [1.000] 16.9571 [1.000] 17.1982 [1.000] 17.3227 [1.000] 19.2858 [0.000] -[kpt 20 25 3] 19.5024 [0.000] 20.0987 [0.000] 20.3860 [0.000] 20.4268 [0.000] 22.9850 [0.000] -[kpt 20 25 4] 28.1755 [0.000] 31.6584 [0.000] 32.1269 [0.000] 35.5556 [0.000] +[kpt 20 25 0] -67.0252 [1.000] -66.9877 [1.000] -33.3336 [1.000] -33.2662 [1.000] -33.1704 [1.000] +[kpt 20 25 1] -33.0534 [1.000] -33.0243 [1.000] -32.9625 [1.000] 13.5900 [1.000] 15.5117 [1.000] +[kpt 20 25 2] 16.6407 [1.000] 16.9746 [1.000] 17.2125 [1.000] 17.3391 [1.000] 19.3029 [0.000] +[kpt 20 25 3] 19.5168 [0.000] 20.1146 [0.000] 20.4042 [0.000] 20.4472 [0.000] 22.9960 [0.000] +[kpt 20 25 4] 28.1847 [0.000] 31.6642 [0.000] 32.1330 [0.000] 35.5581 [0.000] @@ -6425,19 +6425,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 21]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 21 25 0] -69.8928 [1.000] -69.8854 [1.000] -36.0940 [1.000] -36.0931 [1.000] -35.9153 [1.000] -[kpt 21 25 1] -35.9082 [1.000] -35.8006 [1.000] -35.7996 [1.000] 13.7167 [1.000] 13.7173 [1.000] -[kpt 21 25 2] 15.0265 [1.000] 15.0270 [1.000] 15.6038 [1.000] 15.6072 [1.000] 16.8981 [1.000] -[kpt 21 25 3] 16.8987 [1.000] 17.6878 [1.000] 17.6910 [1.000] 19.3744 [0.000] 19.3754 [0.000] -[kpt 21 25 4] 28.9591 [0.000] 28.9595 [0.000] 32.8154 [0.000] 32.8161 [0.000] +[kpt 21 25 0] -69.9125 [1.000] -69.9093 [1.000] -36.1148 [1.000] -36.1144 [1.000] -35.9345 [1.000] +[kpt 21 25 1] -35.9314 [1.000] -35.8216 [1.000] -35.8212 [1.000] 13.7080 [1.000] 13.7081 [1.000] +[kpt 21 25 2] 15.0109 [1.000] 15.0109 [1.000] 15.5920 [1.000] 15.5935 [1.000] 16.8810 [1.000] +[kpt 21 25 3] 16.8811 [1.000] 17.6706 [1.000] 17.6721 [1.000] 19.3613 [0.000] 19.3618 [0.000] +[kpt 21 25 4] 28.9529 [0.000] 28.9533 [0.000] 32.8116 [0.000] 32.8120 [0.000] ------------ SPIN DOWN -------------- -[kpt 21 25 0] -67.0278 [1.000] -67.0252 [1.000] -33.3370 [1.000] -33.3366 [1.000] -33.1323 [1.000] -[kpt 21 25 1] -33.1298 [1.000] -33.0072 [1.000] -33.0068 [1.000] 14.6946 [1.000] 14.6948 [1.000] -[kpt 21 25 2] 16.8446 [1.000] 16.8453 [1.000] 17.2608 [1.000] 17.2613 [1.000] 19.3427 [0.000] -[kpt 21 25 3] 19.3431 [0.000] 20.2421 [0.000] 20.2431 [0.000] 21.3581 [0.000] 21.3588 [0.000] -[kpt 21 25 4] 29.9515 [0.000] 29.9516 [0.000] 33.4687 [0.000] 33.4689 [0.000] +[kpt 21 25 0] -67.0059 [1.000] -67.0052 [1.000] -33.3167 [1.000] -33.3166 [1.000] -33.1111 [1.000] +[kpt 21 25 1] -33.1104 [1.000] -32.9866 [1.000] -32.9865 [1.000] 14.6995 [1.000] 14.6997 [1.000] +[kpt 21 25 2] 16.8577 [1.000] 16.8578 [1.000] 17.2752 [1.000] 17.2753 [1.000] 19.3585 [0.000] +[kpt 21 25 3] 19.3588 [0.000] 20.2597 [0.000] 20.2603 [0.000] 21.3741 [0.000] 21.3744 [0.000] +[kpt 21 25 4] 29.9593 [0.000] 29.9594 [0.000] 33.4732 [0.000] 33.4733 [0.000] @@ -6447,19 +6447,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 22]: 0.125000 0.375000 0 ------------- SPIN UP --------------- -[kpt 22 25 0] -69.8980 [1.000] -69.8781 [1.000] -36.1358 [1.000] -36.1037 [1.000] -35.9393 [1.000] -[kpt 22 25 1] -35.8795 [1.000] -35.8004 [1.000] -35.7723 [1.000] 13.3682 [1.000] 13.7590 [1.000] -[kpt 22 25 2] 14.8479 [1.000] 15.0146 [1.000] 15.7890 [1.000] 16.1786 [1.000] 17.0064 [1.000] -[kpt 22 25 3] 17.1299 [1.000] 17.2820 [1.000] 18.0395 [1.000] 18.8878 [0.000] 21.3647 [0.000] -[kpt 22 25 4] 25.6081 [0.000] 28.5855 [0.000] 32.1160 [0.000] 35.2715 [0.000] +[kpt 22 25 0] -69.9191 [1.000] -69.9005 [1.000] -36.1568 [1.000] -36.1247 [1.000] -35.9603 [1.000] +[kpt 22 25 1] -35.9009 [1.000] -35.8217 [1.000] -35.7936 [1.000] 13.3593 [1.000] 13.7477 [1.000] +[kpt 22 25 2] 14.8290 [1.000] 14.9962 [1.000] 15.7796 [1.000] 16.1684 [1.000] 16.9895 [1.000] +[kpt 22 25 3] 17.1135 [1.000] 17.2681 [1.000] 18.0192 [1.000] 18.8697 [0.000] 21.3578 [0.000] +[kpt 22 25 4] 25.5983 [0.000] 28.5788 [0.000] 32.1121 [0.000] 35.2716 [0.000] ------------ SPIN DOWN -------------- -[kpt 22 25 0] -67.0355 [1.000] -67.0151 [1.000] -33.3841 [1.000] -33.3485 [1.000] -33.1615 [1.000] -[kpt 22 25 1] -33.0951 [1.000] -33.0074 [1.000] -32.9763 [1.000] 14.2811 [1.000] 15.1900 [1.000] -[kpt 22 25 2] 16.7011 [1.000] 16.8625 [1.000] 17.3095 [1.000] 17.3835 [1.000] 19.5027 [0.000] -[kpt 22 25 3] 19.7642 [0.000] 20.1103 [0.000] 20.4879 [0.000] 20.9724 [0.000] 22.7357 [0.000] -[kpt 22 25 4] 26.9870 [0.000] 29.6231 [0.000] 32.7538 [0.000] 35.5840 [0.000] +[kpt 22 25 0] -67.0145 [1.000] -66.9942 [1.000] -33.3639 [1.000] -33.3284 [1.000] -33.1412 [1.000] +[kpt 22 25 1] -33.0747 [1.000] -32.9870 [1.000] -32.9559 [1.000] 14.2862 [1.000] 15.1992 [1.000] +[kpt 22 25 2] 16.7192 [1.000] 16.8800 [1.000] 17.3148 [1.000] 17.3928 [1.000] 19.5182 [0.000] +[kpt 22 25 3] 19.7790 [0.000] 20.1230 [0.000] 20.5066 [0.000] 20.9935 [0.000] 22.7474 [0.000] +[kpt 22 25 4] 26.9987 [0.000] 29.6315 [0.000] 32.7582 [0.000] 35.5840 [0.000] @@ -6469,19 +6469,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 23]: 0.125000 0.375000 0 ------------- SPIN UP --------------- -[kpt 23 25 0] -69.8909 [1.000] -69.8836 [1.000] -36.1357 [1.000] -36.1355 [1.000] -35.9112 [1.000] -[kpt 23 25 1] -35.9040 [1.000] -35.7797 [1.000] -35.7795 [1.000] 13.5234 [1.000] 13.5246 [1.000] -[kpt 23 25 2] 14.8258 [1.000] 14.8261 [1.000] 16.3801 [1.000] 16.3834 [1.000] 17.1239 [1.000] -[kpt 23 25 3] 17.1253 [1.000] 17.6665 [1.000] 17.6695 [1.000] 19.9708 [0.000] 19.9710 [0.000] -[kpt 23 25 4] 26.5186 [0.000] 26.5187 [0.000] 33.7549 [0.000] 33.7555 [0.000] +[kpt 23 25 0] -69.9106 [1.000] -69.9075 [1.000] -36.1566 [1.000] -36.1565 [1.000] -35.9303 [1.000] +[kpt 23 25 1] -35.9272 [1.000] -35.8009 [1.000] -35.8008 [1.000] 13.5130 [1.000] 13.5132 [1.000] +[kpt 23 25 2] 14.8072 [1.000] 14.8073 [1.000] 16.3707 [1.000] 16.3723 [1.000] 17.1076 [1.000] +[kpt 23 25 3] 17.1086 [1.000] 17.6507 [1.000] 17.6522 [1.000] 19.9591 [0.000] 19.9592 [0.000] +[kpt 23 25 4] 26.5098 [0.000] 26.5100 [0.000] 33.7526 [0.000] 33.7530 [0.000] ------------ SPIN DOWN -------------- -[kpt 23 25 0] -67.0257 [1.000] -67.0231 [1.000] -33.3842 [1.000] -33.3841 [1.000] -33.1274 [1.000] -[kpt 23 25 1] -33.1248 [1.000] -32.9845 [1.000] -32.9844 [1.000] 14.7863 [1.000] 14.7869 [1.000] -[kpt 23 25 2] 16.6604 [1.000] 16.6606 [1.000] 17.6627 [1.000] 17.6630 [1.000] 19.7126 [0.000] -[kpt 23 25 3] 19.7128 [0.000] 20.2712 [0.000] 20.2724 [0.000] 21.7168 [0.000] 21.7170 [0.000] -[kpt 23 25 4] 27.7819 [0.000] 27.7822 [0.000] 34.2446 [0.000] 34.2448 [0.000] +[kpt 23 25 0] -67.0038 [1.000] -67.0031 [1.000] -33.3641 [1.000] -33.3640 [1.000] -33.1061 [1.000] +[kpt 23 25 1] -33.1054 [1.000] -32.9640 [1.000] -32.9640 [1.000] 14.7948 [1.000] 14.7949 [1.000] +[kpt 23 25 2] 16.6782 [1.000] 16.6783 [1.000] 17.6688 [1.000] 17.6690 [1.000] 19.7276 [0.000] +[kpt 23 25 3] 19.7281 [0.000] 20.2860 [0.000] 20.2867 [0.000] 21.7344 [0.000] 21.7345 [0.000] +[kpt 23 25 4] 27.7927 [0.000] 27.7928 [0.000] 34.2470 [0.000] 34.2471 [0.000] @@ -6491,19 +6491,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 24]: 0.125000 0.500000 0 ------------- SPIN UP --------------- -[kpt 24 25 0] -69.8902 [1.000] -69.8828 [1.000] -36.1518 [1.000] -36.1518 [1.000] -35.9089 [1.000] -[kpt 24 25 1] -35.9016 [1.000] -35.7728 [1.000] -35.7728 [1.000] 13.4295 [1.000] 13.4309 [1.000] -[kpt 24 25 2] 14.7120 [1.000] 14.7120 [1.000] 17.1882 [1.000] 17.1882 [1.000] 17.1943 [1.000] -[kpt 24 25 3] 17.1963 [1.000] 17.3205 [1.000] 17.3265 [1.000] 20.2490 [0.000] 20.2490 [0.000] -[kpt 24 25 4] 25.5125 [0.000] 25.5129 [0.000] 34.6419 [0.000] 34.6419 [0.000] +[kpt 24 25 0] -69.9098 [1.000] -69.9067 [1.000] -36.1728 [1.000] -36.1728 [1.000] -35.9280 [1.000] +[kpt 24 25 1] -35.9249 [1.000] -35.7941 [1.000] -35.7941 [1.000] 13.4187 [1.000] 13.4189 [1.000] +[kpt 24 25 2] 14.6932 [1.000] 14.6932 [1.000] 17.1752 [1.000] 17.1752 [1.000] 17.1785 [1.000] +[kpt 24 25 3] 17.1798 [1.000] 17.3081 [1.000] 17.3111 [1.000] 20.2390 [0.000] 20.2390 [0.000] +[kpt 24 25 4] 25.5021 [0.000] 25.5022 [0.000] 34.6422 [0.000] 34.6422 [0.000] ------------ SPIN DOWN -------------- -[kpt 24 25 0] -67.0248 [1.000] -67.0222 [1.000] -33.4025 [1.000] -33.4025 [1.000] -33.1247 [1.000] -[kpt 24 25 1] -33.1221 [1.000] -32.9770 [1.000] -32.9770 [1.000] 14.7673 [1.000] 14.7681 [1.000] -[kpt 24 25 2] 16.5349 [1.000] 16.5349 [1.000] 18.1454 [1.051] 18.1454 [1.051] 19.8400 [0.000] -[kpt 24 25 3] 19.8404 [0.000] 20.1734 [0.000] 20.1750 [0.000] 21.8286 [0.000] 21.8286 [0.000] -[kpt 24 25 4] 26.9621 [0.000] 26.9626 [0.000] 34.9255 [0.000] 34.9255 [0.000] +[kpt 24 25 0] -67.0029 [1.000] -67.0022 [1.000] -33.3824 [1.000] -33.3824 [1.000] -33.1034 [1.000] +[kpt 24 25 1] -33.1027 [1.000] -32.9566 [1.000] -32.9566 [1.000] 14.7770 [1.000] 14.7771 [1.000] +[kpt 24 25 2] 16.5528 [1.000] 16.5528 [1.000] 18.1502 [0.658] 18.1502 [0.658] 19.8549 [0.000] +[kpt 24 25 3] 19.8555 [0.000] 20.1865 [0.000] 20.1875 [0.000] 21.8468 [0.000] 21.8468 [0.000] +[kpt 24 25 4] 26.9748 [0.000] 26.9749 [0.000] 34.9251 [0.000] 34.9251 [0.000] @@ -6513,19 +6513,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 25]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 25 25 0] -69.9142 [1.000] -69.8655 [1.000] -36.0572 [1.000] -36.0572 [1.000] -36.0265 [1.000] -[kpt 25 25 1] -35.8398 [1.000] -35.8075 [1.000] -35.8075 [1.000] 12.9401 [1.000] 14.6212 [1.000] -[kpt 25 25 2] 14.6212 [1.000] 15.0624 [1.000] 15.0624 [1.000] 15.0791 [1.000] 17.1359 [1.000] -[kpt 25 25 3] 17.1359 [1.000] 17.5885 [1.000] 17.5885 [1.000] 18.2005 [-0.049] 25.2149 [0.000] -[kpt 25 25 4] 25.2149 [0.000] 27.5586 [0.000] 34.1368 [0.000] 34.1368 [0.000] +[kpt 25 25 0] -69.9358 [1.000] -69.8875 [1.000] -36.0782 [1.000] -36.0782 [1.000] -36.0475 [1.000] +[kpt 25 25 1] -35.8611 [1.000] -35.8288 [1.000] -35.8288 [1.000] 12.9377 [1.000] 14.6117 [1.000] +[kpt 25 25 2] 14.6117 [1.000] 15.0444 [1.000] 15.0444 [1.000] 15.0610 [1.000] 17.1215 [1.000] +[kpt 25 25 3] 17.1215 [1.000] 17.5682 [1.000] 17.5682 [1.000] 18.1802 [-0.052] 25.2087 [0.000] +[kpt 25 25 4] 25.2087 [0.000] 27.5513 [0.000] 34.1344 [0.000] 34.1345 [0.000] ------------ SPIN DOWN -------------- -[kpt 25 25 0] -67.0539 [1.000] -67.0009 [1.000] -33.2946 [1.000] -33.2946 [1.000] -33.2614 [1.000] -[kpt 25 25 1] -33.0507 [1.000] -33.0154 [1.000] -33.0154 [1.000] 13.2366 [1.000] 16.3187 [1.000] -[kpt 25 25 2] 16.3187 [1.000] 16.8209 [1.000] 16.9317 [1.000] 16.9317 [1.000] 19.8782 [0.000] -[kpt 25 25 3] 19.8782 [0.000] 19.9605 [0.000] 19.9605 [0.000] 20.3634 [0.000] 26.3516 [0.000] -[kpt 25 25 4] 26.3516 [0.000] 28.4926 [0.000] 34.7087 [0.000] 34.7087 [0.000] +[kpt 25 25 0] -67.0329 [1.000] -66.9799 [1.000] -33.2744 [1.000] -33.2744 [1.000] -33.2412 [1.000] +[kpt 25 25 1] -33.0303 [1.000] -32.9950 [1.000] -32.9950 [1.000] 13.2378 [1.000] 16.3257 [1.000] +[kpt 25 25 2] 16.3257 [1.000] 16.8375 [1.000] 16.9489 [1.000] 16.9489 [1.000] 19.8912 [0.000] +[kpt 25 25 3] 19.8912 [0.000] 19.9799 [0.000] 19.9799 [0.000] 20.3847 [0.000] 26.3602 [0.000] +[kpt 25 25 4] 26.3602 [0.000] 28.5011 [0.000] 34.7119 [0.000] 34.7119 [0.000] @@ -6535,19 +6535,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 26]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 26 25 0] -69.9016 [1.000] -69.8745 [1.000] -36.0888 [1.000] -36.0688 [1.000] -35.9984 [1.000] -[kpt 26 25 1] -35.8632 [1.000] -35.8134 [1.000] -35.7994 [1.000] 13.7005 [1.000] 14.4542 [1.000] -[kpt 26 25 2] 14.7252 [1.000] 14.9186 [1.000] 15.1150 [1.000] 15.2681 [1.000] 17.0705 [1.000] -[kpt 26 25 3] 17.1999 [1.000] 17.3131 [1.000] 17.6612 [1.000] 19.0980 [0.000] 22.6190 [0.000] -[kpt 26 25 4] 27.0315 [0.000] 28.3413 [0.000] 31.5065 [0.000] 32.2984 [0.000] +[kpt 26 25 0] -69.9229 [1.000] -69.8967 [1.000] -36.1098 [1.000] -36.0899 [1.000] -36.0195 [1.000] +[kpt 26 25 1] -35.8845 [1.000] -35.8347 [1.000] -35.8207 [1.000] 13.6942 [1.000] 14.4402 [1.000] +[kpt 26 25 2] 14.7139 [1.000] 14.9025 [1.000] 15.0983 [1.000] 15.2549 [1.000] 17.0551 [1.000] +[kpt 26 25 3] 17.1814 [1.000] 17.2988 [1.000] 17.6421 [1.000] 19.0798 [0.000] 22.6104 [0.000] +[kpt 26 25 4] 27.0254 [0.000] 28.3346 [0.000] 31.5026 [0.000] 32.2939 [0.000] ------------ SPIN DOWN -------------- -[kpt 26 25 0] -67.0397 [1.000] -67.0109 [1.000] -33.3309 [1.000] -33.3090 [1.000] -33.2288 [1.000] -[kpt 26 25 1] -33.0776 [1.000] -33.0215 [1.000] -33.0064 [1.000] 14.2679 [1.000] 15.9176 [1.000] -[kpt 26 25 2] 16.4260 [1.000] 16.7104 [1.000] 16.8325 [1.000] 16.9548 [1.000] 19.6530 [0.000] -[kpt 26 25 3] 19.7401 [0.000] 20.1082 [0.000] 20.1573 [0.000] 21.1631 [0.000] 24.0319 [0.000] -[kpt 26 25 4] 28.1063 [0.000] 29.2220 [0.000] 32.2755 [0.000] 32.9851 [0.000] +[kpt 26 25 0] -67.0187 [1.000] -66.9900 [1.000] -33.3107 [1.000] -33.2888 [1.000] -33.2085 [1.000] +[kpt 26 25 1] -33.0572 [1.000] -33.0011 [1.000] -32.9860 [1.000] 14.2708 [1.000] 15.9277 [1.000] +[kpt 26 25 2] 16.4353 [1.000] 16.7253 [1.000] 16.8493 [1.000] 16.9675 [1.000] 19.6702 [0.000] +[kpt 26 25 3] 19.7540 [0.000] 20.1215 [0.000] 20.1750 [0.000] 21.1833 [0.000] 24.0436 [0.000] +[kpt 26 25 4] 28.1145 [0.000] 29.2298 [0.000] 32.2807 [0.000] 32.9902 [0.000] @@ -6557,19 +6557,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 27]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 27 25 0] -69.8910 [1.000] -69.8836 [1.000] -36.0934 [1.000] -36.0925 [1.000] -35.9338 [1.000] -[kpt 27 25 1] -35.9266 [1.000] -35.8009 [1.000] -35.8000 [1.000] 14.0898 [1.000] 14.0917 [1.000] -[kpt 27 25 2] 14.8127 [1.000] 14.8139 [1.000] 15.4432 [1.000] 15.4474 [1.000] 17.0521 [1.000] -[kpt 27 25 3] 17.0530 [1.000] 17.5010 [1.000] 17.5051 [1.000] 20.4606 [0.000] 20.4607 [0.000] -[kpt 27 25 4] 29.1389 [0.000] 29.1392 [0.000] 30.0055 [0.000] 30.0062 [0.000] +[kpt 27 25 0] -69.9106 [1.000] -69.9075 [1.000] -36.1141 [1.000] -36.1138 [1.000] -35.9529 [1.000] +[kpt 27 25 1] -35.9498 [1.000] -35.8219 [1.000] -35.8215 [1.000] 14.0787 [1.000] 14.0792 [1.000] +[kpt 27 25 2] 14.7995 [1.000] 14.7997 [1.000] 15.4302 [1.000] 15.4318 [1.000] 17.0354 [1.000] +[kpt 27 25 3] 17.0361 [1.000] 17.4859 [1.000] 17.4880 [1.000] 20.4473 [0.000] 20.4475 [0.000] +[kpt 27 25 4] 29.1335 [0.000] 29.1340 [0.000] 30.0000 [0.000] 30.0003 [0.000] ------------ SPIN DOWN -------------- -[kpt 27 25 0] -67.0257 [1.000] -67.0231 [1.000] -33.3361 [1.000] -33.3358 [1.000] -33.1537 [1.000] -[kpt 27 25 1] -33.1511 [1.000] -33.0075 [1.000] -33.0072 [1.000] 15.1894 [1.000] 15.1900 [1.000] -[kpt 27 25 2] 16.5425 [1.000] 16.5436 [1.000] 17.0035 [1.000] 17.0047 [1.000] 19.6200 [0.000] -[kpt 27 25 3] 19.6200 [0.000] 20.1912 [0.000] 20.1924 [0.000] 22.2619 [0.000] 22.2621 [0.000] -[kpt 27 25 4] 30.0819 [0.000] 30.0822 [0.000] 30.7868 [0.000] 30.7871 [0.000] +[kpt 27 25 0] -67.0038 [1.000] -67.0031 [1.000] -33.3158 [1.000] -33.3158 [1.000] -33.1325 [1.000] +[kpt 27 25 1] -33.1317 [1.000] -32.9870 [1.000] -32.9869 [1.000] 15.1964 [1.000] 15.1965 [1.000] +[kpt 27 25 2] 16.5552 [1.000] 16.5553 [1.000] 17.0188 [1.000] 17.0189 [1.000] 19.6351 [0.000] +[kpt 27 25 3] 19.6355 [0.000] 20.2065 [0.000] 20.2072 [0.000] 22.2784 [0.000] 22.2786 [0.000] +[kpt 27 25 4] 30.0889 [0.000] 30.0891 [0.000] 30.7934 [0.000] 30.7935 [0.000] @@ -6579,19 +6579,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 28]: 0.250000 0.375000 0 ------------- SPIN UP --------------- -[kpt 28 25 0] -69.8942 [1.000] -69.8782 [1.000] -36.0917 [1.000] -36.0911 [1.000] -35.9826 [1.000] -[kpt 28 25 1] -35.8839 [1.000] -35.8133 [1.000] -35.8058 [1.000] 14.0362 [1.000] 14.2127 [1.000] -[kpt 28 25 2] 14.7647 [1.000] 14.8538 [1.000] 15.3734 [1.000] 15.4898 [1.000] 17.2043 [1.000] -[kpt 28 25 3] 17.2211 [1.000] 17.2923 [1.000] 17.5539 [1.000] 20.1611 [0.000] 23.0407 [0.000] -[kpt 28 25 4] 25.7253 [0.000] 29.0278 [0.000] 29.1071 [0.000] 32.5541 [0.000] +[kpt 28 25 0] -69.9152 [1.000] -69.9007 [1.000] -36.1127 [1.000] -36.1121 [1.000] -36.0036 [1.000] +[kpt 28 25 1] -35.9052 [1.000] -35.8346 [1.000] -35.8271 [1.000] 14.0257 [1.000] 14.1986 [1.000] +[kpt 28 25 2] 14.7467 [1.000] 14.8382 [1.000] 15.3607 [1.000] 15.4787 [1.000] 17.1890 [1.000] +[kpt 28 25 3] 17.2041 [1.000] 17.2782 [1.000] 17.5363 [1.000] 20.1455 [0.000] 23.0329 [0.000] +[kpt 28 25 4] 25.7168 [0.000] 29.0222 [0.000] 29.1013 [0.000] 32.5515 [0.000] ------------ SPIN DOWN -------------- -[kpt 28 25 0] -67.0311 [1.000] -67.0153 [1.000] -33.3344 [1.000] -33.3340 [1.000] -33.2111 [1.000] -[kpt 28 25 1] -33.1007 [1.000] -33.0223 [1.000] -33.0133 [1.000] 14.9945 [1.000] 15.7149 [1.000] -[kpt 28 25 2] 16.5363 [1.000] 16.5664 [1.000] 16.7761 [1.000] 16.9452 [1.000] 19.8125 [0.000] -[kpt 28 25 3] 19.9216 [0.000] 20.1158 [0.000] 20.1633 [0.000] 22.0359 [0.000] 24.3161 [0.000] -[kpt 28 25 4] 26.9788 [0.000] 29.8457 [0.000] 30.0255 [0.000] 33.1463 [0.000] +[kpt 28 25 0] -67.0100 [1.000] -66.9945 [1.000] -33.3143 [1.000] -33.3139 [1.000] -33.1908 [1.000] +[kpt 28 25 1] -33.0804 [1.000] -33.0019 [1.000] -32.9929 [1.000] 15.0003 [1.000] 15.7265 [1.000] +[kpt 28 25 2] 16.5531 [1.000] 16.5810 [1.000] 16.7886 [1.000] 16.9532 [1.000] 19.8280 [0.000] +[kpt 28 25 3] 19.9357 [0.000] 20.1288 [0.000] 20.1794 [0.000] 22.0548 [0.000] 24.3274 [0.000] +[kpt 28 25 4] 26.9895 [0.000] 29.8523 [0.000] 30.0329 [0.000] 33.1498 [0.000] @@ -6601,19 +6601,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 29]: 0.250000 0.375000 0 ------------- SPIN UP --------------- -[kpt 29 25 0] -69.8891 [1.000] -69.8817 [1.000] -36.1006 [1.000] -36.1003 [1.000] -35.9354 [1.000] -[kpt 29 25 1] -35.9283 [1.000] -35.8095 [1.000] -35.8091 [1.000] 14.0600 [1.000] 14.0622 [1.000] -[kpt 29 25 2] 14.7487 [1.000] 14.7494 [1.000] 15.7556 [1.000] 15.7578 [1.000] 17.2111 [1.000] -[kpt 29 25 3] 17.2136 [1.000] 17.4054 [1.000] 17.4102 [1.000] 21.5495 [0.000] 21.5497 [0.000] -[kpt 29 25 4] 26.9050 [0.000] 26.9051 [0.000] 30.7243 [0.000] 30.7250 [0.000] +[kpt 29 25 0] -69.9088 [1.000] -69.9056 [1.000] -36.1215 [1.000] -36.1214 [1.000] -35.9546 [1.000] +[kpt 29 25 1] -35.9515 [1.000] -35.8307 [1.000] -35.8305 [1.000] 14.0478 [1.000] 14.0485 [1.000] +[kpt 29 25 2] 14.7319 [1.000] 14.7321 [1.000] 15.7437 [1.000] 15.7447 [1.000] 17.1956 [1.000] +[kpt 29 25 3] 17.1971 [1.000] 17.3915 [1.000] 17.3940 [1.000] 21.5384 [0.000] 21.5384 [0.000] +[kpt 29 25 4] 26.8974 [0.000] 26.8976 [0.000] 30.7200 [0.000] 30.7203 [0.000] ------------ SPIN DOWN -------------- -[kpt 29 25 0] -67.0236 [1.000] -67.0210 [1.000] -33.3446 [1.000] -33.3445 [1.000] -33.1556 [1.000] -[kpt 29 25 1] -33.1531 [1.000] -33.0177 [1.000] -33.0175 [1.000] 15.4017 [1.000] 15.4027 [1.000] -[kpt 29 25 2] 16.4766 [1.000] 16.4771 [1.000] 17.0544 [1.000] 17.0551 [1.000] 19.8900 [0.000] -[kpt 29 25 3] 19.8906 [0.000] 20.1839 [0.000] 20.1852 [0.000] 23.0956 [0.000] 23.0956 [0.000] -[kpt 29 25 4] 28.0235 [0.000] 28.0238 [0.000] 31.4325 [0.000] 31.4327 [0.000] +[kpt 29 25 0] -67.0017 [1.000] -67.0010 [1.000] -33.3244 [1.000] -33.3244 [1.000] -33.1344 [1.000] +[kpt 29 25 1] -33.1337 [1.000] -32.9972 [1.000] -32.9972 [1.000] 15.4120 [1.000] 15.4120 [1.000] +[kpt 29 25 2] 16.4926 [1.000] 16.4926 [1.000] 17.0645 [1.000] 17.0646 [1.000] 19.9046 [0.000] +[kpt 29 25 3] 19.9052 [0.000] 20.1979 [0.000] 20.1987 [0.000] 23.1109 [0.000] 23.1110 [0.000] +[kpt 29 25 4] 28.0331 [0.000] 28.0332 [0.000] 31.4378 [0.000] 31.4379 [0.000] @@ -6623,19 +6623,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 30]: 0.250000 0.500000 0 ------------- SPIN UP --------------- -[kpt 30 25 0] -69.8883 [1.000] -69.8810 [1.000] -36.1059 [1.000] -36.1059 [1.000] -35.9310 [1.000] -[kpt 30 25 1] -35.9238 [1.000] -35.8157 [1.000] -35.8157 [1.000] 13.9884 [1.000] 13.9907 [1.000] -[kpt 30 25 2] 14.6654 [1.000] 14.6654 [1.000] 16.1122 [1.000] 16.1122 [1.000] 17.2645 [1.000] -[kpt 30 25 3] 17.2677 [1.000] 17.3333 [1.000] 17.3393 [1.000] 22.1852 [0.000] 22.1852 [0.000] -[kpt 30 25 4] 25.7065 [0.000] 25.7069 [0.000] 31.9948 [0.000] 31.9948 [0.000] +[kpt 30 25 0] -69.9080 [1.000] -69.9049 [1.000] -36.1269 [1.000] -36.1269 [1.000] -35.9501 [1.000] +[kpt 30 25 1] -35.9471 [1.000] -35.8370 [1.000] -35.8370 [1.000] 13.9765 [1.000] 13.9772 [1.000] +[kpt 30 25 2] 14.6474 [1.000] 14.6474 [1.000] 16.0985 [1.000] 16.0985 [1.000] 17.2496 [1.000] +[kpt 30 25 3] 17.2514 [1.000] 17.3209 [1.000] 17.3239 [1.000] 22.1761 [0.000] 22.1761 [0.000] +[kpt 30 25 4] 25.6971 [0.000] 25.6973 [0.000] 31.9921 [0.000] 31.9922 [0.000] ------------ SPIN DOWN -------------- -[kpt 30 25 0] -67.0228 [1.000] -67.0201 [1.000] -33.3508 [1.000] -33.3508 [1.000] -33.1504 [1.000] -[kpt 30 25 1] -33.1479 [1.000] -33.0251 [1.000] -33.0251 [1.000] 15.3840 [1.000] 15.3850 [1.000] -[kpt 30 25 2] 16.4012 [1.000] 16.4012 [1.000] 17.3221 [1.000] 17.3221 [1.000] 19.9807 [0.000] -[kpt 30 25 3] 19.9815 [0.000] 20.1906 [0.000] 20.1922 [0.000] 23.5022 [0.000] 23.5022 [0.000] -[kpt 30 25 4] 27.0234 [0.000] 27.0240 [0.000] 32.5821 [0.000] 32.5821 [0.000] +[kpt 30 25 0] -67.0009 [1.000] -67.0001 [1.000] -33.3307 [1.000] -33.3307 [1.000] -33.1292 [1.000] +[kpt 30 25 1] -33.1285 [1.000] -33.0047 [1.000] -33.0047 [1.000] 15.3951 [1.000] 15.3951 [1.000] +[kpt 30 25 2] 16.4179 [1.000] 16.4179 [1.000] 17.3311 [1.000] 17.3311 [1.000] 19.9952 [0.000] +[kpt 30 25 3] 19.9959 [0.000] 20.2037 [0.000] 20.2047 [0.000] 23.5161 [0.000] 23.5161 [0.000] +[kpt 30 25 4] 27.0352 [0.000] 27.0353 [0.000] 32.5856 [0.000] 32.5856 [0.000] @@ -6645,19 +6645,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 31]: 0.375000 0.375000 0 ------------- SPIN UP --------------- -[kpt 31 25 0] -69.8897 [1.000] -69.8790 [1.000] -36.0767 [1.000] -36.0264 [1.000] -36.0264 [1.000] -[kpt 31 25 1] -35.8756 [1.000] -35.8756 [1.000] -35.8249 [1.000] 14.3842 [1.000] 14.7319 [1.000] -[kpt 31 25 2] 14.7319 [1.000] 14.8872 [1.000] 15.1122 [1.000] 15.1122 [1.000] 17.2969 [1.000] -[kpt 31 25 3] 17.2969 [1.000] 17.3532 [1.000] 17.3532 [1.000] 21.5413 [0.000] 25.0715 [0.000] -[kpt 31 25 4] 25.0715 [0.000] 27.5364 [0.000] 29.8690 [0.000] 29.8690 [0.000] +[kpt 31 25 0] -69.9103 [1.000] -69.9020 [1.000] -36.0977 [1.000] -36.0474 [1.000] -36.0474 [1.000] +[kpt 31 25 1] -35.8969 [1.000] -35.8969 [1.000] -35.8462 [1.000] 14.3673 [1.000] 14.7153 [1.000] +[kpt 31 25 2] 14.7153 [1.000] 14.8768 [1.000] 15.0989 [1.000] 15.0989 [1.000] 17.2825 [1.000] +[kpt 31 25 3] 17.2825 [1.000] 17.3372 [1.000] 17.3372 [1.000] 21.5283 [0.000] 25.0643 [0.000] +[kpt 31 25 4] 25.0643 [0.000] 27.5289 [0.000] 29.8644 [0.000] 29.8644 [0.000] ------------ SPIN DOWN -------------- -[kpt 31 25 0] -67.0255 [1.000] -67.0167 [1.000] -33.3178 [1.000] -33.2610 [1.000] -33.2610 [1.000] -[kpt 31 25 1] -33.0920 [1.000] -33.0920 [1.000] -33.0349 [1.000] 15.8124 [1.000] 15.9943 [1.000] -[kpt 31 25 2] 16.3983 [1.000] 16.3983 [1.000] 16.5920 [1.000] 16.5920 [1.000] 20.0721 [0.000] -[kpt 31 25 3] 20.0721 [0.000] 20.1056 [0.000] 20.1056 [0.000] 23.1944 [0.000] 26.2085 [0.000] -[kpt 31 25 4] 26.2085 [0.000] 28.5005 [0.000] 30.6727 [0.000] 30.6727 [0.000] +[kpt 31 25 0] -67.0044 [1.000] -66.9959 [1.000] -33.2976 [1.000] -33.2408 [1.000] -33.2408 [1.000] +[kpt 31 25 1] -33.0717 [1.000] -33.0717 [1.000] -33.0145 [1.000] 15.8191 [1.000] 16.0096 [1.000] +[kpt 31 25 2] 16.4133 [1.000] 16.4133 [1.000] 16.6027 [1.000] 16.6027 [1.000] 20.0867 [0.000] +[kpt 31 25 3] 20.0867 [0.000] 20.1189 [0.000] 20.1189 [0.000] 23.2110 [0.000] 26.2184 [0.000] +[kpt 31 25 4] 26.2184 [0.000] 28.5091 [0.000] 30.6787 [0.000] 30.6787 [0.000] @@ -6667,19 +6667,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 32]: 0.375000 0.375000 0 ------------- SPIN UP --------------- -[kpt 32 25 0] -69.8873 [1.000] -69.8799 [1.000] -36.0580 [1.000] -36.0577 [1.000] -35.9539 [1.000] -[kpt 32 25 1] -35.9467 [1.000] -35.8524 [1.000] -35.8520 [1.000] 14.4635 [1.000] 14.4657 [1.000] -[kpt 32 25 2] 14.8349 [1.000] 14.8386 [1.000] 15.2839 [1.000] 15.2871 [1.000] 17.3009 [1.000] -[kpt 32 25 3] 17.3051 [1.000] 17.3542 [1.000] 17.3595 [1.000] 23.1814 [0.000] 23.1816 [0.000] -[kpt 32 25 4] 27.3601 [0.000] 27.3608 [0.000] 28.4927 [0.000] 28.4940 [0.000] +[kpt 32 25 0] -69.9069 [1.000] -69.9038 [1.000] -36.0789 [1.000] -36.0788 [1.000] -35.9730 [1.000] +[kpt 32 25 1] -35.9700 [1.000] -35.8736 [1.000] -35.8734 [1.000] 14.4481 [1.000] 14.4489 [1.000] +[kpt 32 25 2] 14.8210 [1.000] 14.8223 [1.000] 15.2710 [1.000] 15.2722 [1.000] 17.2869 [1.000] +[kpt 32 25 3] 17.2891 [1.000] 17.3410 [1.000] 17.3437 [1.000] 23.1717 [0.000] 23.1718 [0.000] +[kpt 32 25 4] 27.3544 [0.000] 27.3545 [0.000] 28.4868 [0.000] 28.4872 [0.000] ------------ SPIN DOWN -------------- -[kpt 32 25 0] -67.0216 [1.000] -67.0189 [1.000] -33.2967 [1.000] -33.2965 [1.000] -33.1771 [1.000] -[kpt 32 25 1] -33.1745 [1.000] -33.0659 [1.000] -33.0658 [1.000] 15.9730 [1.000] 15.9743 [1.000] -[kpt 32 25 2] 16.3978 [1.000] 16.3994 [1.000] 16.6344 [1.000] 16.6360 [1.000] 20.0794 [0.000] -[kpt 32 25 3] 20.0806 [0.000] 20.1805 [0.000] 20.1820 [0.000] 24.5364 [0.000] 24.5365 [0.000] -[kpt 32 25 4] 28.3407 [0.000] 28.3415 [0.000] 29.3478 [0.000] 29.3485 [0.000] +[kpt 32 25 0] -66.9997 [1.000] -66.9989 [1.000] -33.2764 [1.000] -33.2764 [1.000] -33.1559 [1.000] +[kpt 32 25 1] -33.1551 [1.000] -33.0455 [1.000] -33.0454 [1.000] 15.9865 [1.000] 15.9866 [1.000] +[kpt 32 25 2] 16.4116 [1.000] 16.4118 [1.000] 16.6471 [1.000] 16.6473 [1.000] 20.0934 [0.000] +[kpt 32 25 3] 20.0942 [0.000] 20.1941 [0.000] 20.1950 [0.000] 24.5496 [0.000] 24.5497 [0.000] +[kpt 32 25 4] 28.3492 [0.000] 28.3493 [0.000] 29.3554 [0.000] 29.3556 [0.000] @@ -6689,19 +6689,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 33]: 0.375000 0.500000 0 ------------- SPIN UP --------------- -[kpt 33 25 0] -69.8865 [1.000] -69.8791 [1.000] -36.0379 [1.000] -36.0379 [1.000] -35.9532 [1.000] -[kpt 33 25 1] -35.9459 [1.000] -35.8807 [1.000] -35.8807 [1.000] 14.6104 [1.000] 14.6143 [1.000] -[kpt 33 25 2] 14.6920 [1.000] 14.6920 [1.000] 15.3525 [1.000] 15.3525 [1.000] 17.3287 [1.000] -[kpt 33 25 3] 17.3336 [1.000] 17.3461 [1.000] 17.3521 [1.000] 24.3582 [0.000] 24.3583 [0.000] -[kpt 33 25 4] 26.1955 [0.000] 26.1961 [0.000] 29.3049 [0.000] 29.3049 [0.000] +[kpt 33 25 0] -69.9062 [1.000] -69.9030 [1.000] -36.0589 [1.000] -36.0589 [1.000] -35.9722 [1.000] +[kpt 33 25 1] -35.9692 [1.000] -35.9019 [1.000] -35.9019 [1.000] 14.5970 [1.000] 14.5984 [1.000] +[kpt 33 25 2] 14.6751 [1.000] 14.6751 [1.000] 15.3378 [1.000] 15.3378 [1.000] 17.3152 [1.000] +[kpt 33 25 3] 17.3177 [1.000] 17.3337 [1.000] 17.3367 [1.000] 24.3504 [0.000] 24.3504 [0.000] +[kpt 33 25 4] 26.1878 [0.000] 26.1880 [0.000] 29.3001 [0.000] 29.3001 [0.000] ------------ SPIN DOWN -------------- -[kpt 33 25 0] -67.0207 [1.000] -67.0181 [1.000] -33.2743 [1.000] -33.2743 [1.000] -33.1761 [1.000] -[kpt 33 25 1] -33.1736 [1.000] -33.0980 [1.000] -33.0980 [1.000] 16.0741 [1.000] 16.0757 [1.000] -[kpt 33 25 2] 16.3114 [1.000] 16.3114 [1.000] 16.7150 [1.000] 16.7150 [1.000] 20.1404 [0.000] -[kpt 33 25 3] 20.1417 [0.000] 20.2078 [0.000] 20.2094 [0.000] 25.5060 [0.000] 25.5060 [0.000] -[kpt 33 25 4] 27.3171 [0.000] 27.3178 [0.000] 30.1157 [0.000] 30.1157 [0.000] +[kpt 33 25 0] -66.9988 [1.000] -66.9980 [1.000] -33.2541 [1.000] -33.2541 [1.000] -33.1549 [1.000] +[kpt 33 25 1] -33.1542 [1.000] -33.0777 [1.000] -33.0776 [1.000] 16.0873 [1.000] 16.0874 [1.000] +[kpt 33 25 2] 16.3266 [1.000] 16.3266 [1.000] 16.7265 [1.000] 16.7265 [1.000] 20.1540 [0.000] +[kpt 33 25 3] 20.1549 [0.000] 20.2210 [0.000] 20.2220 [0.000] 25.5171 [0.000] 25.5171 [0.000] +[kpt 33 25 4] 27.3274 [0.000] 27.3275 [0.000] 30.1220 [0.000] 30.1220 [0.000] @@ -6711,32 +6711,32 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 34]: 0.500000 0.500000 0 ------------- SPIN UP --------------- -[kpt 34 25 0] -69.8858 [1.000] -69.8784 [1.000] -35.9622 [1.000] -35.9622 [1.000] -35.9622 [1.000] -[kpt 34 25 1] -35.9550 [1.000] -35.9550 [1.000] -35.9550 [1.000] 14.8920 [1.000] 14.8920 [1.000] -[kpt 34 25 2] 14.8920 [1.000] 14.8969 [1.000] 14.8969 [1.000] 14.8969 [1.000] 17.3515 [1.000] -[kpt 34 25 3] 17.3515 [1.000] 17.3575 [1.000] 17.3575 [1.000] 26.7412 [0.000] 26.7412 [0.000] -[kpt 34 25 4] 26.7412 [0.000] 26.7424 [0.000] 26.7424 [0.000] 26.7424 [0.000] +[kpt 34 25 0] -69.9054 [1.000] -69.9023 [1.000] -35.9813 [1.000] -35.9813 [1.000] -35.9813 [1.000] +[kpt 34 25 1] -35.9782 [1.000] -35.9782 [1.000] -35.9782 [1.000] 14.8777 [1.000] 14.8777 [1.000] +[kpt 34 25 2] 14.8777 [1.000] 14.8795 [1.000] 14.8795 [1.000] 14.8795 [1.000] 17.3390 [1.000] +[kpt 34 25 3] 17.3390 [1.000] 17.3420 [1.000] 17.3420 [1.000] 26.7353 [0.000] 26.7353 [0.000] +[kpt 34 25 4] 26.7353 [0.000] 26.7353 [0.000] 26.7353 [0.000] 26.7354 [0.000] ------------ SPIN DOWN -------------- -[kpt 34 25 0] -67.0198 [1.000] -67.0172 [1.000] -33.1867 [1.000] -33.1867 [1.000] -33.1867 [1.000] -[kpt 34 25 1] -33.1841 [1.000] -33.1841 [1.000] -33.1841 [1.000] 16.3869 [1.000] 16.3869 [1.000] -[kpt 34 25 2] 16.3869 [1.000] 16.3887 [1.000] 16.3887 [1.000] 16.3887 [1.000] 20.2150 [0.000] -[kpt 34 25 3] 20.2150 [0.000] 20.2166 [0.000] 20.2166 [0.000] 27.7303 [0.000] 27.7303 [0.000] -[kpt 34 25 4] 27.7303 [0.000] 27.7314 [0.000] 27.7314 [0.000] 27.7314 [0.000] +[kpt 34 25 0] -66.9979 [1.000] -66.9972 [1.000] -33.1655 [1.000] -33.1655 [1.000] -33.1655 [1.000] +[kpt 34 25 1] -33.1648 [1.000] -33.1648 [1.000] -33.1648 [1.000] 16.4012 [1.000] 16.4012 [1.000] +[kpt 34 25 2] 16.4012 [1.000] 16.4014 [1.000] 16.4014 [1.000] 16.4014 [1.000] 20.2282 [0.000] +[kpt 34 25 3] 20.2282 [0.000] 20.2291 [0.000] 20.2291 [0.000] 27.7396 [0.000] 27.7396 [0.000] +[kpt 34 25 4] 27.7396 [0.000] 27.7397 [0.000] 27.7397 [0.000] 27.7397 [0.000] Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 25/200 step time: 1.03 scf time: 23.73 secs RMS[dV]: 9.75e-04 ] + quench: [md: 0/100 scf: 25/200 step time: 1.17 scf time: 37.70 secs RMS[dV]: 5.82e-04 ] -average potential = 1.76e-15 -Davidson converged in 2 steps +average potential = 1.03e-18 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps +Davidson converged in 3 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -6751,942 +6751,55 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 18.16173405 eV -@@ EIGENVALUE SUM = -15.942070 Ha +FERMI ENERGY = 18.15650090 eV +@@ EIGENVALUE SUM = -15.945074 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.371219 Ha -@@ VXC = -35.187018 Ha -@@ EXC = -29.231315 Ha -@@ TOTAL ENERGY = -250.348377 Ha -@@ estimated error = 4.35e-06 Ha -@@ TOTAL MAGNETIZATION = 4.49733393 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.77602372 Bohr mag/cell +@@ ELECTROSTATIC = -66.368421 Ha +@@ VXC = -35.187585 Ha +@@ EXC = -29.231707 Ha +@@ TOTAL ENERGY = -250.348409 Ha +@@ estimated error = 5.08e-07 Ha +@@ TOTAL MAGNETIZATION = 4.51179543 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 4.79137534 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 26/200 step time: 0.74 scf time: 24.46 secs RMS[dV]: 6.15e-04 ] + quench: [md: 0/100 scf: 26/200 step time: 1.13 scf time: 38.83 secs RMS[dV]: 1.94e-04 ] -average potential = 9.25e-16 -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps +average potential = -7.03e-17 +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 3 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps Davidson converged in 2 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps Davidson converged in 2 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -FERMI ENERGY = 18.15862341 eV -@@ EIGENVALUE SUM = -15.946481 Ha +FERMI ENERGY = 18.15710101 eV +@@ EIGENVALUE SUM = -15.943546 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.366583 Ha -@@ VXC = -35.186119 Ha -@@ EXC = -29.230640 Ha -@@ TOTAL ENERGY = -250.348376 Ha -@@ estimated error = 1.93e-06 Ha -@@ TOTAL MAGNETIZATION = 4.49619783 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.77419989 Bohr mag/cell +@@ ELECTROSTATIC = -66.370059 Ha +@@ VXC = -35.188018 Ha +@@ EXC = -29.232029 Ha +@@ TOTAL ENERGY = -250.348409 Ha +@@ estimated error = 8.63e-08 Ha +@@ TOTAL MAGNETIZATION = 4.51517775 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 4.79400376 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 27/200 step time: 0.60 scf time: 25.07 secs RMS[dV]: 2.76e-04 ] + quench: [md: 0/100 scf: 27/200 step time: 1.22 scf time: 40.05 secs RMS[dV]: 6.31e-05 ] -average potential = 1.11e-16 -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 4 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps - -FERMI ENERGY = 18.15475435 eV -@@ EIGENVALUE SUM = -15.945744 Ha -@@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.367812 Ha -@@ VXC = -35.187912 Ha -@@ EXC = -29.231942 Ha -@@ TOTAL ENERGY = -250.348377 Ha -@@ estimated error = 7.21e-08 Ha -@@ TOTAL MAGNETIZATION = 4.51762663 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.79792150 Bohr mag/cell -Charge density mixing: Broyden - quench: [md: 0/100 scf: 28/200 step time: 1.16 scf time: 26.23 secs RMS[dV]: 1.76e-04 ] - - -average potential = -1.42e-15 -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps - -FERMI ENERGY = 18.15555677 eV -@@ EIGENVALUE SUM = -15.944840 Ha -@@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.368742 Ha -@@ VXC = -35.188023 Ha -@@ EXC = -29.232027 Ha -@@ TOTAL ENERGY = -250.348377 Ha -@@ estimated error = 6.29e-07 Ha -@@ TOTAL MAGNETIZATION = 4.51697480 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.79725256 Bohr mag/cell -Charge density mixing: Broyden - quench: [md: 0/100 scf: 29/200 step time: 0.56 scf time: 26.79 secs RMS[dV]: 1.76e-04 ] - - -average potential = -3.25e-16 -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps - -FERMI ENERGY = 18.15697285 eV -@@ EIGENVALUE SUM = -15.943654 Ha -@@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.369922 Ha -@@ VXC = -35.188023 Ha -@@ EXC = -29.232032 Ha -@@ TOTAL ENERGY = -250.348378 Ha -@@ estimated error = 2.13e-07 Ha -@@ TOTAL MAGNETIZATION = 4.51467313 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.79435501 Bohr mag/cell -Charge density mixing: Broyden -WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 6 files = 5.7 Mb -WriteData: writing took 0.1 seconds, writing speed 92.536 Mbps -WriteRestart: writing took 0.1 seconds - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 - - -------------- SPIN UP --------------- - -[kpt 0 30 0] -69.9831 [1.000] -69.8471 [1.000] -36.0706 [1.000] -36.0706 [1.000] -36.0706 [1.000] -[kpt 0 30 1] -35.7755 [1.000] -35.7755 [1.000] -35.7755 [1.000] 9.6661 [1.000] 13.3270 [1.000] -[kpt 0 30 2] 13.3270 [1.000] 15.8065 [1.000] 15.8065 [1.000] 15.8065 [1.000] 17.1167 [1.000] -[kpt 0 30 3] 17.1167 [1.000] 18.2330 [0.001] 18.2330 [0.001] 18.2330 [0.001] 27.9616 [0.000] -[kpt 0 30 4] 27.9616 [0.000] 27.9616 [0.000] 33.7772 [0.000] 33.7772 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 0 30 0] -67.0892 [1.000] -66.9396 [1.000] -33.2678 [1.000] -33.2678 [1.000] -33.2678 [1.000] -[kpt 0 30 1] -32.9389 [1.000] -32.9389 [1.000] -32.9389 [1.000] 9.8142 [1.000] 15.1425 [1.000] -[kpt 0 30 2] 15.1425 [1.000] 17.9337 [1.000] 17.9337 [1.000] 17.9337 [1.000] 19.9150 [0.000] -[kpt 0 30 3] 19.9150 [0.000] 20.6920 [0.000] 20.6920 [0.000] 20.6920 [0.000] 28.2526 [0.000] -[kpt 0 30 4] 28.2526 [0.000] 28.2526 [0.000] 34.8691 [0.000] 34.8691 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.125000 - - -------------- SPIN UP --------------- - -[kpt 1 30 0] -69.9772 [1.000] -69.8516 [1.000] -36.0688 [1.000] -36.0588 [1.000] -36.0588 [1.000] -[kpt 1 30 1] -35.7963 [1.000] -35.7861 [1.000] -35.7861 [1.000] 9.9886 [1.000] 13.4647 [1.000] -[kpt 1 30 2] 13.4653 [1.000] 15.8053 [1.000] 15.8053 [1.000] 15.8943 [1.000] 16.9705 [1.000] -[kpt 1 30 3] 17.1737 [1.000] 17.9704 [1.000] 17.9704 [1.000] 18.1362 [1.036] 26.0672 [0.000] -[kpt 1 30 4] 28.5656 [0.000] 28.5656 [0.000] 33.8642 [0.000] 34.9944 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 1 30 0] -67.0827 [1.000] -66.9444 [1.000] -33.2662 [1.000] -33.2545 [1.000] -33.2545 [1.000] -[kpt 1 30 1] -32.9627 [1.000] -32.9507 [1.000] -32.9507 [1.000] 10.1394 [1.000] 15.2487 [1.000] -[kpt 1 30 2] 15.3071 [1.000] 17.9190 [1.000] 17.9190 [1.000] 18.0323 [1.000] 19.7215 [0.000] -[kpt 1 30 3] 19.9872 [0.000] 20.3342 [0.000] 20.3342 [0.000] 20.5805 [0.000] 26.6516 [0.000] -[kpt 1 30 4] 28.9555 [0.000] 28.9555 [0.000] 34.9264 [0.000] 35.8663 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.250000 - - -------------- SPIN UP --------------- - -[kpt 2 30 0] -69.9607 [1.000] -69.8645 [1.000] -36.0595 [1.000] -36.0253 [1.000] -36.0253 [1.000] -[kpt 2 30 1] -35.8513 [1.000] -35.8165 [1.000] -35.8165 [1.000] 10.9073 [1.000] 13.7827 [1.000] -[kpt 2 30 2] 13.8608 [1.000] 15.8318 [1.000] 15.8318 [1.000] 16.1464 [1.000] 16.5523 [1.000] -[kpt 2 30 3] 17.3355 [1.000] 17.3705 [1.000] 17.3705 [1.000] 17.8624 [1.000] 22.9537 [0.000] -[kpt 2 30 4] 30.1767 [0.000] 30.1767 [0.000] 34.1442 [0.000] 35.9936 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 2 30 0] -67.0645 [1.000] -66.9586 [1.000] -33.2571 [1.000] -33.2171 [1.000] -33.2171 [1.000] -[kpt 2 30 1] -33.0253 [1.000] -32.9845 [1.000] -32.9845 [1.000] 11.0750 [1.000] 15.4106 [1.000] -[kpt 2 30 2] 15.7840 [1.000] 17.9140 [1.000] 17.9140 [1.000] 18.3156 [0.000] 19.1718 [0.000] -[kpt 2 30 3] 19.5755 [0.000] 19.5755 [0.000] 20.1734 [0.000] 20.2657 [0.000] 23.9699 [0.000] -[kpt 2 30 4] 30.7350 [0.000] 30.7350 [0.000] 35.1174 [0.000] 36.6974 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.000000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 3 30 0] -69.9368 [1.000] -69.8848 [1.000] -36.0344 [1.000] -35.9759 [1.000] -35.9759 [1.000] -[kpt 3 30 1] -35.9219 [1.000] -35.8629 [1.000] -35.8629 [1.000] 12.2342 [1.000] 13.9622 [1.000] -[kpt 3 30 2] 14.4639 [1.000] 15.9250 [1.000] 15.9567 [1.000] 15.9567 [1.000] 16.5291 [1.000] -[kpt 3 30 3] 16.7379 [1.000] 16.7379 [1.000] 17.4579 [1.000] 17.6374 [1.000] 20.1939 [0.000] -[kpt 3 30 4] 32.4477 [0.000] 32.4477 [0.000] 34.6744 [0.000] 36.6951 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 3 30 0] -67.0382 [1.000] -66.9809 [1.000] -33.2304 [1.000] -33.1620 [1.000] -33.1620 [1.000] -[kpt 3 30 1] -33.1052 [1.000] -33.0361 [1.000] -33.0361 [1.000] 12.4823 [1.000] 15.1486 [1.000] -[kpt 3 30 2] 16.5202 [1.000] 18.0111 [1.000] 18.0111 [1.000] 18.3581 [0.000] 18.7472 [0.000] -[kpt 3 30 3] 18.8358 [0.000] 18.8358 [0.000] 19.8025 [0.000] 20.4211 [0.000] 21.8625 [0.000] -[kpt 3 30 4] 33.1238 [0.000] 33.1238 [0.000] 35.5008 [0.000] 37.2391 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.000000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 4 30 0] -69.9106 [1.000] -69.9095 [1.000] -35.9880 [1.000] -35.9870 [1.000] -35.9193 [1.000] -[kpt 4 30 1] -35.9193 [1.000] -35.9182 [1.000] -35.9182 [1.000] 13.4786 [1.000] 13.4789 [1.000] -[kpt 4 30 2] 15.1888 [1.000] 15.1896 [1.000] 16.2490 [1.000] 16.2490 [1.000] 16.2499 [1.000] -[kpt 4 30 3] 16.2499 [1.000] 16.9885 [1.000] 16.9895 [1.000] 18.3946 [0.000] 18.3953 [0.000] -[kpt 4 30 4] 35.1185 [0.000] 35.1185 [0.000] 35.1185 [0.000] 35.1185 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 4 30 0] -67.0088 [1.000] -67.0086 [1.000] -33.1789 [1.000] -33.1787 [1.000] -33.0984 [1.000] -[kpt 4 30 1] -33.0984 [1.000] -33.0982 [1.000] -33.0982 [1.000] 14.0427 [1.000] 14.0428 [1.000] -[kpt 4 30 2] 17.4224 [1.000] 17.4225 [1.000] 18.3024 [0.000] 18.3024 [0.000] 18.3026 [0.000] -[kpt 4 30 3] 18.3026 [0.000] 19.2682 [0.000] 19.2684 [0.000] 20.8214 [0.000] 20.8215 [0.000] -[kpt 4 30 4] 35.8368 [0.000] 35.8368 [0.000] 35.8369 [0.000] 35.8369 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.125000 0.125000 - - -------------- SPIN UP --------------- - -[kpt 5 30 0] -69.9717 [1.000] -69.8556 [1.000] -36.0874 [1.000] -36.0477 [1.000] -36.0280 [1.000] -[kpt 5 30 1] -35.8365 [1.000] -35.7958 [1.000] -35.7754 [1.000] 10.3016 [1.000] 13.5809 [1.000] -[kpt 5 30 2] 13.6157 [1.000] 15.6372 [1.000] 15.7781 [1.000] 16.1460 [1.000] 16.9739 [1.000] -[kpt 5 30 3] 17.1317 [1.000] 17.5337 [1.000] 17.7141 [1.000] 18.2722 [0.000] 26.1731 [0.000] -[kpt 5 30 4] 27.0135 [0.000] 29.1122 [0.000] 34.4659 [0.000] 36.1204 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 5 30 0] -67.0766 [1.000] -66.9488 [1.000] -33.2873 [1.000] -33.2422 [1.000] -33.2205 [1.000] -[kpt 5 30 1] -33.0078 [1.000] -32.9615 [1.000] -32.9389 [1.000] 10.4569 [1.000] 15.4039 [1.000] -[kpt 5 30 2] 15.4130 [1.000] 17.7239 [1.000] 17.8716 [1.000] 18.3098 [0.000] 19.7168 [0.000] -[kpt 5 30 3] 19.8056 [0.000] 19.9322 [0.000] 19.9894 [0.000] 20.7368 [0.000] 26.8441 [0.000] -[kpt 5 30 4] 27.6905 [0.000] 29.5631 [0.000] 35.4006 [0.000] 36.8406 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.000000 0.125000 0.250000 - - -------------- SPIN UP --------------- - -[kpt 6 30 0] -69.9563 [1.000] -69.8674 [1.000] -36.0950 [1.000] -36.0166 [1.000] -35.9822 [1.000] -[kpt 6 30 1] -35.9036 [1.000] -35.8238 [1.000] -35.7885 [1.000] 11.1851 [1.000] 13.8685 [1.000] -[kpt 6 30 2] 14.0031 [1.000] 15.5344 [1.000] 15.7322 [1.000] 16.5158 [1.000] 16.7204 [1.000] -[kpt 6 30 3] 16.8785 [1.000] 17.1654 [1.000] 17.2738 [1.000] 18.1714 [0.045] 23.3047 [0.000] -[kpt 6 30 4] 28.0648 [0.000] 30.6093 [0.000] 34.8569 [0.000] 36.7889 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 6 30 0] -67.0596 [1.000] -66.9618 [1.000] -33.2966 [1.000] -33.2074 [1.000] -33.1697 [1.000] -[kpt 6 30 1] -33.0836 [1.000] -32.9925 [1.000] -32.9537 [1.000] 11.3660 [1.000] 15.5586 [1.000] -[kpt 6 30 2] 15.8504 [1.000] 17.5838 [1.000] 17.7754 [1.000] 18.7210 [0.000] 19.0229 [0.000] -[kpt 6 30 3] 19.3280 [0.000] 19.3555 [0.000] 20.0989 [0.000] 20.6140 [0.000] 24.3565 [0.000] -[kpt 6 30 4] 28.8924 [0.000] 31.1794 [0.000] 35.6756 [0.000] 37.2562 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.000000 0.125000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 7 30 0] -69.9341 [1.000] -69.8860 [1.000] -36.0811 [1.000] -35.9777 [1.000] -35.9708 [1.000] -[kpt 7 30 1] -35.9287 [1.000] -35.8664 [1.000] -35.8237 [1.000] 12.4291 [1.000] 14.0205 [1.000] -[kpt 7 30 2] 14.5383 [1.000] 15.5781 [1.000] 15.6023 [1.000] 16.2634 [1.000] 16.4566 [1.000] -[kpt 7 30 3] 16.7015 [1.000] 16.9537 [1.000] 17.5918 [1.000] 17.8555 [1.000] 20.4684 [0.000] -[kpt 7 30 4] 29.8798 [0.000] 32.7809 [0.000] 34.2767 [0.000] 35.4463 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 7 30 0] -67.0351 [1.000] -66.9822 [1.000] -33.2820 [1.000] -33.1672 [1.000] -33.1563 [1.000] -[kpt 7 30 1] -33.1101 [1.000] -33.0399 [1.000] -32.9931 [1.000] 12.7200 [1.000] 15.2691 [1.000] -[kpt 7 30 2] 16.4982 [1.000] 17.6000 [1.000] 17.6344 [1.000] 18.3212 [0.000] 18.8661 [0.000] -[kpt 7 30 3] 18.8669 [0.000] 19.2118 [0.000] 20.2426 [0.000] 20.3677 [0.000] 22.0900 [0.000] -[kpt 7 30 4] 30.7641 [0.000] 33.4478 [0.000] 34.9644 [0.000] 36.1000 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.000000 0.125000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 8 30 0] -69.9098 [1.000] -69.9088 [1.000] -36.0412 [1.000] -36.0408 [1.000] -35.9185 [1.000] -[kpt 8 30 1] -35.9174 [1.000] -35.8734 [1.000] -35.8730 [1.000] 13.5536 [1.000] 13.5538 [1.000] -[kpt 8 30 2] 15.1406 [1.000] 15.1411 [1.000] 15.8154 [1.000] 15.8157 [1.000] 16.4939 [1.000] -[kpt 8 30 3] 16.4944 [1.000] 17.4214 [1.000] 17.4218 [1.000] 18.4799 [0.000] 18.4805 [0.000] -[kpt 8 30 4] 31.9731 [0.000] 31.9733 [0.000] 35.3923 [0.000] 35.3924 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 8 30 0] -67.0079 [1.000] -67.0077 [1.000] -33.2380 [1.000] -33.2379 [1.000] -33.0974 [1.000] -[kpt 8 30 1] -33.0972 [1.000] -33.0483 [1.000] -33.0483 [1.000] 14.2009 [1.000] 14.2009 [1.000] -[kpt 8 30 2] 17.1952 [1.000] 17.1952 [1.000] 17.8356 [1.000] 17.8356 [1.000] 18.6986 [0.000] -[kpt 8 30 3] 18.6987 [0.000] 19.7426 [0.000] 19.7427 [0.000] 20.8428 [0.000] 20.8429 [0.000] -[kpt 8 30 4] 32.8068 [0.000] 32.8069 [0.000] 36.1010 [0.000] 36.1011 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.000000 0.250000 0.250000 - - -------------- SPIN UP --------------- - -[kpt 9 30 0] -69.9440 [1.000] -69.8760 [1.000] -36.1280 [1.000] -35.9923 [1.000] -35.9823 [1.000] -[kpt 9 30 1] -35.9241 [1.000] -35.8446 [1.000] -35.7753 [1.000] 11.9288 [1.000] 13.9391 [1.000] -[kpt 9 30 2] 14.4781 [1.000] 15.2446 [1.000] 15.6847 [1.000] 16.1910 [1.000] 16.8182 [1.000] -[kpt 9 30 3] 16.9305 [1.000] 17.0315 [1.000] 17.1855 [1.000] 18.3676 [0.000] 23.2732 [0.000] -[kpt 9 30 4] 25.9704 [0.000] 31.8506 [0.000] 33.8374 [0.000] 35.1830 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 9 30 0] -67.0461 [1.000] -66.9712 [1.000] -33.3341 [1.000] -33.1802 [1.000] -33.1722 [1.000] -[kpt 9 30 1] -33.1051 [1.000] -33.0156 [1.000] -32.9390 [1.000] 12.1816 [1.000] 15.6602 [1.000] -[kpt 9 30 2] 16.1893 [1.000] 17.2429 [1.000] 17.5710 [1.000] 18.2386 [0.000] 18.9969 [0.000] -[kpt 9 30 3] 19.3018 [0.000] 19.5829 [0.000] 20.0028 [0.000] 20.8458 [0.000] 24.3298 [0.000] -[kpt 9 30 4] 27.1491 [0.000] 32.4554 [0.000] 34.5342 [0.000] 35.8552 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.000000 0.250000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 10 30 0] -69.9266 [1.000] -69.8898 [1.000] -36.1364 [1.000] -36.0579 [1.000] -35.9567 [1.000] -[kpt 10 30 1] -35.8768 [1.000] -35.8682 [1.000] -35.7875 [1.000] 12.8309 [1.000] 13.8534 [1.000] -[kpt 10 30 2] 15.0706 [1.000] 15.1328 [1.000] 15.6152 [1.000] 15.7928 [1.000] 16.7184 [1.000] -[kpt 10 30 3] 16.9153 [1.000] 17.4532 [1.000] 17.5401 [1.000] 18.2856 [0.000] 20.9435 [0.000] -[kpt 10 30 4] 26.9092 [0.000] 31.1231 [0.000] 33.7608 [0.000] 35.6147 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 10 30 0] -67.0268 [1.000] -66.9863 [1.000] -33.3444 [1.000] -33.2571 [1.000] -33.1404 [1.000] -[kpt 10 30 1] -33.0513 [1.000] -33.0429 [1.000] -32.9528 [1.000] 13.3304 [1.000] 15.2962 [1.000] -[kpt 10 30 2] 16.7624 [1.000] 17.0957 [1.000] 17.4553 [1.000] 17.5971 [1.000] 19.0396 [0.000] -[kpt 10 30 3] 19.4441 [0.000] 19.8797 [0.000] 20.2216 [0.000] 20.7458 [0.000] 22.4005 [0.000] -[kpt 10 30 4] 28.0832 [0.000] 32.0064 [0.000] 34.4101 [0.000] 36.0970 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.000000 0.250000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 11 30 0] -69.9080 [1.000] -69.9069 [1.000] -36.1128 [1.000] -36.1127 [1.000] -35.9165 [1.000] -[kpt 11 30 1] -35.9155 [1.000] -35.8206 [1.000] -35.8205 [1.000] 13.4999 [1.000] 13.4999 [1.000] -[kpt 11 30 2] 15.2511 [1.000] 15.2513 [1.000] 15.5819 [1.000] 15.5824 [1.000] 16.8595 [1.000] -[kpt 11 30 3] 16.8595 [1.000] 17.9822 [1.000] 17.9824 [1.000] 18.6755 [0.000] 18.6760 [0.000] -[kpt 11 30 4] 28.7937 [0.000] 28.7938 [0.000] 36.1799 [0.000] 36.4088 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 11 30 0] -67.0058 [1.000] -67.0056 [1.000] -33.3185 [1.000] -33.3185 [1.000] -33.0950 [1.000] -[kpt 11 30 1] -33.0949 [1.000] -32.9897 [1.000] -32.9897 [1.000] 14.4751 [1.000] 14.4752 [1.000] -[kpt 11 30 2] 17.2061 [1.000] 17.2061 [1.000] 17.2452 [1.000] 17.2452 [1.000] 19.2747 [0.000] -[kpt 11 30 3] 19.2748 [0.000] 20.3893 [0.000] 20.3893 [0.000] 20.8401 [0.000] 20.8402 [0.000] -[kpt 11 30 4] 29.8421 [0.000] 29.8422 [0.000] 36.6896 [0.000] 36.8616 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.000000 0.375000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 12 30 0] -69.9163 [1.000] -69.8963 [1.000] -36.1684 [1.000] -36.1261 [1.000] -35.9365 [1.000] -[kpt 12 30 1] -35.8932 [1.000] -35.8190 [1.000] -35.7752 [1.000] 13.1079 [1.000] 13.5492 [1.000] -[kpt 12 30 2] 14.8721 [1.000] 15.1181 [1.000] 15.8823 [1.000] 16.7315 [1.000] 16.8758 [1.000] -[kpt 12 30 3] 17.1976 [1.000] 17.2662 [1.000] 18.0388 [1.000] 18.4640 [0.000] 20.5150 [0.000] -[kpt 12 30 4] 25.5485 [0.000] 28.4222 [0.000] 35.3222 [0.000] 35.8210 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 12 30 0] -67.0154 [1.000] -66.9935 [1.000] -33.3808 [1.000] -33.3338 [1.000] -33.1177 [1.000] -[kpt 12 30 1] -33.0694 [1.000] -32.9881 [1.000] -32.9391 [1.000] 14.0206 [1.000] 14.9800 [1.000] -[kpt 12 30 2] 16.7935 [1.000] 17.0467 [1.000] 17.4715 [1.000] 17.7549 [1.000] 19.3634 [0.000] -[kpt 12 30 3] 19.7342 [0.000] 20.1176 [0.000] 20.4561 [0.000] 20.9562 [0.000] 21.8433 [0.000] -[kpt 12 30 4] 26.9930 [0.000] 29.5234 [0.000] 35.9611 [0.000] 36.0911 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.000000 0.375000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 13 30 0] -69.9061 [1.000] -69.9050 [1.000] -36.1657 [1.000] -36.1656 [1.000] -35.9146 [1.000] -[kpt 13 30 1] -35.9135 [1.000] -35.7867 [1.000] -35.7866 [1.000] 13.2967 [1.000] 13.2968 [1.000] -[kpt 13 30 2] 14.8610 [1.000] 14.8611 [1.000] 16.5964 [1.000] 16.5971 [1.000] 17.0908 [1.000] -[kpt 13 30 3] 17.0911 [1.000] 18.3683 [0.000] 18.3683 [0.000] 18.7578 [0.000] 18.7581 [0.000] -[kpt 13 30 4] 26.4040 [0.000] 26.4040 [0.000] 36.2681 [0.000] 36.2681 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 13 30 0] -67.0036 [1.000] -67.0035 [1.000] -33.3781 [1.000] -33.3781 [1.000] -33.0927 [1.000] -[kpt 13 30 1] -33.0925 [1.000] -32.9520 [1.000] -32.9520 [1.000] 14.5546 [1.000] 14.5547 [1.000] -[kpt 13 30 2] 16.7695 [1.000] 16.7696 [1.000] 17.9991 [1.000] 17.9992 [1.000] 19.6688 [0.000] -[kpt 13 30 3] 19.6688 [0.000] 20.5906 [0.000] 20.5907 [0.000] 20.8419 [0.000] 20.8420 [0.000] -[kpt 13 30 4] 27.7407 [0.000] 27.7408 [0.000] 36.3544 [0.000] 36.3544 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.000000 0.500000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 14 30 0] -69.9053 [1.000] -69.9042 [1.000] -36.1850 [1.000] -36.1850 [1.000] -35.9137 [1.000] -[kpt 14 30 1] -35.9127 [1.000] -35.7751 [1.000] -35.7751 [1.000] 13.2034 [1.000] 13.2035 [1.000] -[kpt 14 30 2] 14.7233 [1.000] 14.7233 [1.000] 17.1522 [1.000] 17.1525 [1.000] 17.3077 [1.000] -[kpt 14 30 3] 17.3086 [1.000] 18.5042 [0.000] 18.5042 [0.000] 18.6230 [0.000] 18.6230 [0.000] -[kpt 14 30 4] 25.4579 [0.000] 25.4579 [0.000] 36.1963 [0.000] 36.1963 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 14 30 0] -67.0028 [1.000] -67.0026 [1.000] -33.4000 [1.000] -33.4000 [1.000] -33.0917 [1.000] -[kpt 14 30 1] -33.0915 [1.000] -32.9391 [1.000] -32.9391 [1.000] 14.5399 [1.000] 14.5400 [1.000] -[kpt 14 30 2] 16.6156 [1.000] 16.6156 [1.000] 18.7127 [0.000] 18.7127 [0.000] 19.8012 [0.000] -[kpt 14 30 3] 19.8012 [0.000] 20.1797 [0.000] 20.1798 [0.000] 21.0023 [0.000] 21.0023 [0.000] -[kpt 14 30 4] 26.9766 [0.000] 26.9767 [0.000] 36.1946 [0.000] 36.1946 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.125000 0.125000 0.125000 - - -------------- SPIN UP --------------- - -[kpt 15 30 0] -69.9665 [1.000] -69.8593 [1.000] -36.0750 [1.000] -36.0750 [1.000] -35.9924 [1.000] -[kpt 15 30 1] -35.8712 [1.000] -35.7867 [1.000] -35.7867 [1.000] 10.6075 [1.000] 13.7290 [1.000] -[kpt 15 30 2] 13.7290 [1.000] 15.5996 [1.000] 15.5996 [1.000] 16.4093 [1.000] 16.9856 [1.000] -[kpt 15 30 3] 17.0464 [1.000] 17.0464 [1.000] 18.0124 [1.000] 18.0124 [1.000] 26.6991 [0.000] -[kpt 15 30 4] 26.6991 [0.000] 27.8037 [0.000] 36.2996 [0.000] 36.2996 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 15 30 0] -67.0709 [1.000] -66.9529 [1.000] -33.2733 [1.000] -33.2733 [1.000] -33.1805 [1.000] -[kpt 15 30 1] -33.0467 [1.000] -32.9514 [1.000] -32.9514 [1.000] 10.7680 [1.000] 15.5377 [1.000] -[kpt 15 30 2] 15.5377 [1.000] 17.6684 [1.000] 17.6684 [1.000] 18.5908 [0.000] 19.1045 [0.000] -[kpt 15 30 3] 19.8124 [0.000] 19.8124 [0.000] 20.3928 [0.000] 20.3928 [0.000] 27.4603 [0.000] -[kpt 15 30 4] 27.4603 [0.000] 28.4655 [0.000] 36.9924 [0.000] 36.9924 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.125000 0.125000 0.250000 - - -------------- SPIN UP --------------- - -[kpt 16 30 0] -69.9521 [1.000] -69.8700 [1.000] -36.0954 [1.000] -36.0396 [1.000] -35.9444 [1.000] -[kpt 16 30 1] -35.9366 [1.000] -35.8189 [1.000] -35.7900 [1.000] 11.4638 [1.000] 14.0482 [1.000] -[kpt 16 30 2] 14.0572 [1.000] 15.4533 [1.000] 15.4997 [1.000] 16.3218 [1.000] 16.8211 [1.000] -[kpt 16 30 3] 16.8555 [1.000] 17.2300 [1.000] 17.4423 [1.000] 18.0633 [1.000] 23.6948 [0.000] -[kpt 16 30 4] 28.0483 [0.000] 28.7521 [0.000] 36.5019 [0.000] 36.8668 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 16 30 0] -67.0550 [1.000] -66.9646 [1.000] -33.2971 [1.000] -33.2337 [1.000] -33.1271 [1.000] -[kpt 16 30 1] -33.1206 [1.000] -32.9874 [1.000] -32.9553 [1.000] 11.6554 [1.000] 15.7248 [1.000] -[kpt 16 30 2] 15.9139 [1.000] 17.4674 [1.000] 17.5280 [1.000] 18.3316 [0.000] 19.0694 [0.000] -[kpt 16 30 3] 19.4847 [0.000] 19.7041 [0.000] 20.0419 [0.000] 20.4697 [0.000] 24.7956 [0.000] -[kpt 16 30 4] 28.9414 [0.000] 29.4936 [0.000] 36.9592 [0.000] 37.4852 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.125000 0.125000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 17 30 0] -69.9315 [1.000] -69.8871 [1.000] -36.0933 [1.000] -36.0067 [1.000] -35.9875 [1.000] -[kpt 17 30 1] -35.8951 [1.000] -35.8680 [1.000] -35.8124 [1.000] 12.6419 [1.000] 14.1764 [1.000] -[kpt 17 30 2] 14.5072 [1.000] 15.3250 [1.000] 15.5208 [1.000] 15.8985 [1.000] 16.5835 [1.000] -[kpt 17 30 3] 16.8922 [1.000] 17.2736 [1.000] 17.6422 [1.000] 17.8555 [1.000] 20.8304 [0.000] -[kpt 17 30 4] 29.8450 [0.000] 30.4291 [0.000] 34.0568 [0.000] 35.0368 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 17 30 0] -67.0322 [1.000] -66.9833 [1.000] -33.2958 [1.000] -33.1995 [1.000] -33.1754 [1.000] -[kpt 17 30 1] -33.0724 [1.000] -33.0421 [1.000] -32.9803 [1.000] 12.9644 [1.000] 15.4250 [1.000] -[kpt 17 30 2] 16.4482 [1.000] 17.3249 [1.000] 17.4639 [1.000] 17.8981 [1.000] 19.0816 [0.000] -[kpt 17 30 3] 19.1206 [0.000] 19.6017 [0.000] 20.2629 [0.000] 20.3380 [0.000] 22.4408 [0.000] -[kpt 17 30 4] 30.7814 [0.000] 31.1886 [0.000] 34.7365 [0.000] 35.6547 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 18]: 0.125000 0.125000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 18 30 0] -69.9091 [1.000] -69.9080 [1.000] -36.0630 [1.000] -36.0628 [1.000] -35.9276 [1.000] -[kpt 18 30 1] -35.9266 [1.000] -35.8495 [1.000] -35.8492 [1.000] 13.6812 [1.000] 13.6813 [1.000] -[kpt 18 30 2] 14.9850 [1.000] 14.9853 [1.000] 15.7330 [1.000] 15.7330 [1.000] 16.5721 [1.000] -[kpt 18 30 3] 16.5725 [1.000] 17.5419 [1.000] 17.5424 [1.000] 18.7539 [0.000] 18.7543 [0.000] -[kpt 18 30 4] 31.8625 [0.000] 31.8627 [0.000] 32.5394 [0.000] 32.5394 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 18 30 0] -67.0070 [1.000] -67.0068 [1.000] -33.2624 [1.000] -33.2624 [1.000] -33.1081 [1.000] -[kpt 18 30 1] -33.1079 [1.000] -33.0215 [1.000] -33.0214 [1.000] 14.3789 [1.000] 14.3790 [1.000] -[kpt 18 30 2] 16.9766 [1.000] 16.9766 [1.000] 17.6608 [1.000] 17.6608 [1.000] 18.8872 [0.000] -[kpt 18 30 3] 18.8873 [0.000] 19.9954 [0.000] 19.9955 [0.000] 20.9823 [0.000] 20.9824 [0.000] -[kpt 18 30 4] 32.7210 [0.000] 32.7210 [0.000] 33.2509 [0.000] 33.2509 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 19]: 0.125000 0.250000 0.250000 - - -------------- SPIN UP --------------- - -[kpt 19 30 0] -69.9407 [1.000] -69.8778 [1.000] -36.1140 [1.000] -36.0262 [1.000] -36.0012 [1.000] -[kpt 19 30 1] -35.8950 [1.000] -35.8374 [1.000] -35.7881 [1.000] 12.2069 [1.000] 14.1358 [1.000] -[kpt 19 30 2] 14.5175 [1.000] 15.1854 [1.000] 15.3992 [1.000] 15.6982 [1.000] 16.9777 [1.000] -[kpt 19 30 3] 17.1715 [1.000] 17.2083 [1.000] 17.4396 [1.000] 18.0908 [0.997] 23.8336 [0.000] -[kpt 19 30 4] 26.0489 [0.000] 29.4426 [0.000] 33.9816 [0.000] 36.9674 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 19 30 0] -67.0423 [1.000] -66.9732 [1.000] -33.3183 [1.000] -33.2190 [1.000] -33.1932 [1.000] -[kpt 19 30 1] -33.0721 [1.000] -33.0079 [1.000] -32.9533 [1.000] 12.4637 [1.000] 15.8670 [1.000] -[kpt 19 30 2] 16.2296 [1.000] 17.1568 [1.000] 17.3120 [1.000] 17.6239 [1.000] 19.4953 [0.000] -[kpt 19 30 3] 19.6542 [0.000] 19.6885 [0.000] 19.9768 [0.000] 20.5135 [0.000] 24.9534 [0.000] -[kpt 19 30 4] 27.2045 [0.000] 30.2287 [0.000] 34.6457 [0.000] 37.3118 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 20]: 0.125000 0.250000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 20 30 0] -69.9244 [1.000] -69.8904 [1.000] -36.1262 [1.000] -36.0655 [1.000] -35.9822 [1.000] -[kpt 20 30 1] -35.8776 [1.000] -35.8514 [1.000] -35.7957 [1.000] 13.0860 [1.000] 14.0602 [1.000] -[kpt 20 30 2] 14.9364 [1.000] 15.0514 [1.000] 15.4471 [1.000] 15.5049 [1.000] 16.9131 [1.000] -[kpt 20 30 3] 16.9303 [1.000] 17.3484 [1.000] 17.9989 [1.000] 18.1469 [0.853] 21.5012 [0.000] -[kpt 20 30 4] 27.0505 [0.000] 30.9112 [0.000] 31.2872 [0.000] 35.0477 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 20 30 0] -67.0244 [1.000] -66.9869 [1.000] -33.3329 [1.000] -33.2655 [1.000] -33.1697 [1.000] -[kpt 20 30 1] -33.0527 [1.000] -33.0236 [1.000] -32.9618 [1.000] 13.5918 [1.000] 15.5129 [1.000] -[kpt 20 30 2] 16.6417 [1.000] 16.9757 [1.000] 17.2137 [1.000] 17.3403 [1.000] 19.3036 [0.000] -[kpt 20 30 3] 19.5170 [0.000] 20.1149 [0.000] 20.4050 [0.000] 20.4480 [0.000] 22.9970 [0.000] -[kpt 20 30 4] 28.1861 [0.000] 31.6659 [0.000] 32.1347 [0.000] 35.5600 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 21]: 0.125000 0.250000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 21 30 0] -69.9072 [1.000] -69.9061 [1.000] -36.1106 [1.000] -36.1105 [1.000] -35.9294 [1.000] -[kpt 21 30 1] -35.9284 [1.000] -35.8174 [1.000] -35.8173 [1.000] 13.7086 [1.000] 13.7087 [1.000] -[kpt 21 30 2] 15.0130 [1.000] 15.0131 [1.000] 15.5942 [1.000] 15.5947 [1.000] 16.8842 [1.000] -[kpt 21 30 3] 16.8842 [1.000] 17.6744 [1.000] 17.6749 [1.000] 19.3632 [0.000] 19.3633 [0.000] -[kpt 21 30 4] 28.9529 [0.000] 28.9530 [0.000] 32.8110 [0.000] 32.8111 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 21 30 0] -67.0049 [1.000] -67.0047 [1.000] -33.3159 [1.000] -33.3159 [1.000] -33.1101 [1.000] -[kpt 21 30 1] -33.1099 [1.000] -32.9859 [1.000] -32.9859 [1.000] 14.7012 [1.000] 14.7013 [1.000] -[kpt 21 30 2] 16.8588 [1.000] 16.8588 [1.000] 17.2765 [1.000] 17.2765 [1.000] 19.3592 [0.000] -[kpt 21 30 3] 19.3592 [0.000] 20.2604 [0.000] 20.2605 [0.000] 21.3750 [0.000] 21.3751 [0.000] -[kpt 21 30 4] 29.9609 [0.000] 29.9609 [0.000] 33.4750 [0.000] 33.4750 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 22]: 0.125000 0.375000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 22 30 0] -69.9148 [1.000] -69.8963 [1.000] -36.1528 [1.000] -36.1207 [1.000] -35.9562 [1.000] -[kpt 22 30 1] -35.8969 [1.000] -35.8176 [1.000] -35.7895 [1.000] 13.3597 [1.000] 13.7490 [1.000] -[kpt 22 30 2] 14.8312 [1.000] 14.9984 [1.000] 15.7814 [1.000] 16.1691 [1.000] 16.9927 [1.000] -[kpt 22 30 3] 17.1170 [1.000] 17.2719 [1.000] 18.0224 [1.000] 18.8719 [0.000] 21.3579 [0.000] -[kpt 22 30 4] 25.5990 [0.000] 28.5787 [0.000] 32.1113 [0.000] 35.2700 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 22 30 0] -67.0137 [1.000] -66.9934 [1.000] -33.3632 [1.000] -33.3277 [1.000] -33.1405 [1.000] -[kpt 22 30 1] -33.0740 [1.000] -32.9863 [1.000] -32.9552 [1.000] 14.2879 [1.000] 15.2005 [1.000] -[kpt 22 30 2] 16.7204 [1.000] 16.8812 [1.000] 17.3161 [1.000] 17.3943 [1.000] 19.5186 [0.000] -[kpt 22 30 3] 19.7793 [0.000] 20.1229 [0.000] 20.5072 [0.000] 20.9946 [0.000] 22.7486 [0.000] -[kpt 22 30 4] 27.0000 [0.000] 29.6330 [0.000] 32.7600 [0.000] 35.5860 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 23]: 0.125000 0.375000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 23 30 0] -69.9053 [1.000] -69.9043 [1.000] -36.1526 [1.000] -36.1526 [1.000] -35.9252 [1.000] -[kpt 23 30 1] -35.9242 [1.000] -35.7968 [1.000] -35.7968 [1.000] 13.5140 [1.000] 13.5142 [1.000] -[kpt 23 30 2] 14.8094 [1.000] 14.8094 [1.000] 16.3728 [1.000] 16.3733 [1.000] 17.1114 [1.000] -[kpt 23 30 3] 17.1116 [1.000] 17.6544 [1.000] 17.6548 [1.000] 19.9601 [0.000] 19.9602 [0.000] -[kpt 23 30 4] 26.5103 [0.000] 26.5103 [0.000] 33.7516 [0.000] 33.7517 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 23 30 0] -67.0028 [1.000] -67.0026 [1.000] -33.3634 [1.000] -33.3634 [1.000] -33.1052 [1.000] -[kpt 23 30 1] -33.1050 [1.000] -32.9633 [1.000] -32.9633 [1.000] 14.7963 [1.000] 14.7963 [1.000] -[kpt 23 30 2] 16.6795 [1.000] 16.6795 [1.000] 17.6704 [1.000] 17.6705 [1.000] 19.7282 [0.000] -[kpt 23 30 3] 19.7282 [0.000] 20.2865 [0.000] 20.2865 [0.000] 21.7356 [0.000] 21.7356 [0.000] -[kpt 23 30 4] 27.7941 [0.000] 27.7942 [0.000] 34.2489 [0.000] 34.2489 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 24]: 0.125000 0.500000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 24 30 0] -69.9046 [1.000] -69.9035 [1.000] -36.1688 [1.000] -36.1688 [1.000] -35.9229 [1.000] -[kpt 24 30 1] -35.9219 [1.000] -35.7900 [1.000] -35.7900 [1.000] 13.4198 [1.000] 13.4200 [1.000] -[kpt 24 30 2] 14.6954 [1.000] 14.6954 [1.000] 17.1763 [1.000] 17.1763 [1.000] 17.1824 [1.000] -[kpt 24 30 3] 17.1828 [1.000] 17.3129 [1.000] 17.3139 [1.000] 20.2394 [0.000] 20.2394 [0.000] -[kpt 24 30 4] 25.5030 [0.000] 25.5030 [0.000] 34.6406 [0.000] 34.6406 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 24 30 0] -67.0019 [1.000] -67.0017 [1.000] -33.3817 [1.000] -33.3817 [1.000] -33.1024 [1.000] -[kpt 24 30 1] -33.1022 [1.000] -32.9559 [1.000] -32.9559 [1.000] 14.7784 [1.000] 14.7784 [1.000] -[kpt 24 30 2] 16.5540 [1.000] 16.5540 [1.000] 18.1521 [0.686] 18.1521 [0.686] 19.8554 [0.000] -[kpt 24 30 3] 19.8555 [0.000] 20.1869 [0.000] 20.1870 [0.000] 21.8480 [0.000] 21.8480 [0.000] -[kpt 24 30 4] 26.9761 [0.000] 26.9761 [0.000] 34.9271 [0.000] 34.9271 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 25]: 0.250000 0.250000 0.250000 - - -------------- SPIN UP --------------- - -[kpt 25 30 0] -69.9315 [1.000] -69.8834 [1.000] -36.0742 [1.000] -36.0742 [1.000] -36.0435 [1.000] -[kpt 25 30 1] -35.8570 [1.000] -35.8247 [1.000] -35.8247 [1.000] 12.9364 [1.000] 14.6135 [1.000] -[kpt 25 30 2] 14.6135 [1.000] 15.0466 [1.000] 15.0466 [1.000] 15.0631 [1.000] 17.1251 [1.000] -[kpt 25 30 3] 17.1251 [1.000] 17.5713 [1.000] 17.5713 [1.000] 18.1828 [-0.052] 25.2087 [0.000] -[kpt 25 30 4] 25.2087 [0.000] 27.5511 [0.000] 34.1334 [0.000] 34.1334 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 25 30 0] -67.0321 [1.000] -66.9792 [1.000] -33.2737 [1.000] -33.2737 [1.000] -33.2405 [1.000] -[kpt 25 30 1] -33.0296 [1.000] -32.9943 [1.000] -32.9943 [1.000] 13.2398 [1.000] 16.3266 [1.000] -[kpt 25 30 2] 16.3266 [1.000] 16.8388 [1.000] 16.9500 [1.000] 16.9500 [1.000] 19.8913 [0.000] -[kpt 25 30 3] 19.8913 [0.000] 19.9806 [0.000] 19.9806 [0.000] 20.3858 [0.000] 26.3616 [0.000] -[kpt 25 30 4] 26.3616 [0.000] 28.5026 [0.000] 34.7138 [0.000] 34.7138 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 26]: 0.250000 0.250000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 26 30 0] -69.9186 [1.000] -69.8925 [1.000] -36.1058 [1.000] -36.0859 [1.000] -36.0155 [1.000] -[kpt 26 30 1] -35.8804 [1.000] -35.8307 [1.000] -35.8166 [1.000] 13.6938 [1.000] 14.4417 [1.000] -[kpt 26 30 2] 14.7157 [1.000] 14.9045 [1.000] 15.1000 [1.000] 15.2567 [1.000] 17.0586 [1.000] -[kpt 26 30 3] 17.1846 [1.000] 17.3025 [1.000] 17.6454 [1.000] 19.0821 [0.000] 22.6109 [0.000] -[kpt 26 30 4] 27.0254 [0.000] 28.3343 [0.000] 31.5019 [0.000] 32.2932 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 26 30 0] -67.0179 [1.000] -66.9892 [1.000] -33.3100 [1.000] -33.2881 [1.000] -33.2078 [1.000] -[kpt 26 30 1] -33.0565 [1.000] -33.0004 [1.000] -32.9853 [1.000] 14.2726 [1.000] 15.9291 [1.000] -[kpt 26 30 2] 16.4364 [1.000] 16.7264 [1.000] 16.8506 [1.000] 16.9687 [1.000] 19.6707 [0.000] -[kpt 26 30 3] 19.7542 [0.000] 20.1215 [0.000] 20.1756 [0.000] 21.1844 [0.000] 24.0449 [0.000] -[kpt 26 30 4] 28.1161 [0.000] 29.2313 [0.000] 32.2825 [0.000] 32.9919 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 27]: 0.250000 0.250000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 27 30 0] -69.9054 [1.000] -69.9043 [1.000] -36.1100 [1.000] -36.1099 [1.000] -35.9478 [1.000] -[kpt 27 30 1] -35.9468 [1.000] -35.8177 [1.000] -35.8176 [1.000] 14.0797 [1.000] 14.0800 [1.000] -[kpt 27 30 2] 14.8014 [1.000] 14.8016 [1.000] 15.4322 [1.000] 15.4328 [1.000] 17.0390 [1.000] -[kpt 27 30 3] 17.0392 [1.000] 17.4902 [1.000] 17.4908 [1.000] 20.4488 [0.000] 20.4488 [0.000] -[kpt 27 30 4] 29.1334 [0.000] 29.1335 [0.000] 29.9996 [0.000] 29.9997 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 27 30 0] -67.0028 [1.000] -67.0026 [1.000] -33.3151 [1.000] -33.3151 [1.000] -33.1315 [1.000] -[kpt 27 30 1] -33.1313 [1.000] -32.9863 [1.000] -32.9862 [1.000] 15.1980 [1.000] 15.1981 [1.000] -[kpt 27 30 2] 16.5563 [1.000] 16.5564 [1.000] 17.0202 [1.000] 17.0202 [1.000] 19.6356 [0.000] -[kpt 27 30 3] 19.6356 [0.000] 20.2069 [0.000] 20.2070 [0.000] 22.2796 [0.000] 22.2796 [0.000] -[kpt 27 30 4] 30.0906 [0.000] 30.0907 [0.000] 30.7950 [0.000] 30.7951 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 28]: 0.250000 0.375000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 28 30 0] -69.9108 [1.000] -69.8967 [1.000] -36.1087 [1.000] -36.1081 [1.000] -35.9996 [1.000] -[kpt 28 30 1] -35.9011 [1.000] -35.8306 [1.000] -35.8230 [1.000] 14.0263 [1.000] 14.2002 [1.000] -[kpt 28 30 2] 14.7488 [1.000] 14.8401 [1.000] 15.3617 [1.000] 15.4802 [1.000] 17.1926 [1.000] -[kpt 28 30 3] 17.2075 [1.000] 17.2819 [1.000] 17.5397 [1.000] 20.1472 [0.000] 23.0331 [0.000] -[kpt 28 30 4] 25.7171 [0.000] 29.0217 [0.000] 29.1010 [0.000] 32.5505 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 28 30 0] -67.0092 [1.000] -66.9937 [1.000] -33.3136 [1.000] -33.3132 [1.000] -33.1901 [1.000] -[kpt 28 30 1] -33.0797 [1.000] -33.0012 [1.000] -32.9922 [1.000] 15.0020 [1.000] 15.7279 [1.000] -[kpt 28 30 2] 16.5543 [1.000] 16.5822 [1.000] 16.7900 [1.000] 16.9546 [1.000] 19.8284 [0.000] -[kpt 28 30 3] 19.9358 [0.000] 20.1287 [0.000] 20.1797 [0.000] 22.0560 [0.000] 24.3288 [0.000] -[kpt 28 30 4] 26.9909 [0.000] 29.8539 [0.000] 30.0345 [0.000] 33.1517 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 29]: 0.250000 0.375000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 29 30 0] -69.9035 [1.000] -69.9024 [1.000] -36.1175 [1.000] -36.1174 [1.000] -35.9495 [1.000] -[kpt 29 30 1] -35.9485 [1.000] -35.8265 [1.000] -35.8265 [1.000] 14.0492 [1.000] 14.0495 [1.000] -[kpt 29 30 2] 14.7339 [1.000] 14.7340 [1.000] 15.7452 [1.000] 15.7455 [1.000] 17.1997 [1.000] -[kpt 29 30 3] 17.2001 [1.000] 17.3960 [1.000] 17.3968 [1.000] 21.5392 [0.000] 21.5393 [0.000] -[kpt 29 30 4] 26.8976 [0.000] 26.8976 [0.000] 30.7194 [0.000] 30.7195 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 29 30 0] -67.0007 [1.000] -67.0005 [1.000] -33.3237 [1.000] -33.3237 [1.000] -33.1334 [1.000] -[kpt 29 30 1] -33.1332 [1.000] -32.9965 [1.000] -32.9965 [1.000] 15.4134 [1.000] 15.4135 [1.000] -[kpt 29 30 2] 16.4939 [1.000] 16.4939 [1.000] 17.0661 [1.000] 17.0661 [1.000] 19.9051 [0.000] -[kpt 29 30 3] 19.9051 [0.000] 20.1983 [0.000] 20.1984 [0.000] 23.1122 [0.000] 23.1123 [0.000] -[kpt 29 30 4] 28.0346 [0.000] 28.0347 [0.000] 31.4396 [0.000] 31.4396 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 30]: 0.250000 0.500000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 30 30 0] -69.9027 [1.000] -69.9017 [1.000] -36.1229 [1.000] -36.1229 [1.000] -35.9451 [1.000] -[kpt 30 30 1] -35.9441 [1.000] -35.8329 [1.000] -35.8329 [1.000] 13.9779 [1.000] 13.9782 [1.000] -[kpt 30 30 2] 14.6494 [1.000] 14.6494 [1.000] 16.0996 [1.000] 16.0996 [1.000] 17.2538 [1.000] -[kpt 30 30 3] 17.2543 [1.000] 17.3257 [1.000] 17.3266 [1.000] 22.1764 [0.000] 22.1764 [0.000] -[kpt 30 30 4] 25.6977 [0.000] 25.6978 [0.000] 31.9911 [0.000] 31.9911 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 30 30 0] -66.9998 [1.000] -66.9996 [1.000] -33.3300 [1.000] -33.3300 [1.000] -33.1282 [1.000] -[kpt 30 30 1] -33.1280 [1.000] -33.0040 [1.000] -33.0040 [1.000] 15.3964 [1.000] 15.3965 [1.000] -[kpt 30 30 2] 16.4192 [1.000] 16.4192 [1.000] 17.3327 [1.000] 17.3328 [1.000] 19.9956 [0.000] -[kpt 30 30 3] 19.9957 [0.000] 20.2041 [0.000] 20.2042 [0.000] 23.5176 [0.000] 23.5176 [0.000] -[kpt 30 30 4] 27.0366 [0.000] 27.0366 [0.000] 32.5875 [0.000] 32.5875 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 31]: 0.375000 0.375000 0.375000 - - -------------- SPIN UP --------------- - -[kpt 31 30 0] -69.9058 [1.000] -69.8980 [1.000] -36.0937 [1.000] -36.0434 [1.000] -36.0434 [1.000] -[kpt 31 30 1] -35.8928 [1.000] -35.8928 [1.000] -35.8421 [1.000] 14.3691 [1.000] 14.7171 [1.000] -[kpt 31 30 2] 14.7171 [1.000] 14.8772 [1.000] 15.1004 [1.000] 15.1004 [1.000] 17.2863 [1.000] -[kpt 31 30 3] 17.2863 [1.000] 17.3408 [1.000] 17.3408 [1.000] 21.5294 [0.000] 25.0644 [0.000] -[kpt 31 30 4] 25.0644 [0.000] 27.5288 [0.000] 29.8639 [0.000] 29.8639 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 31 30 0] -67.0036 [1.000] -66.9952 [1.000] -33.2969 [1.000] -33.2401 [1.000] -33.2401 [1.000] -[kpt 31 30 1] -33.0710 [1.000] -33.0710 [1.000] -33.0138 [1.000] 15.8209 [1.000] 16.0110 [1.000] -[kpt 31 30 2] 16.4146 [1.000] 16.4146 [1.000] 16.6041 [1.000] 16.6041 [1.000] 20.0868 [0.000] -[kpt 31 30 3] 20.0868 [0.000] 20.1188 [0.000] 20.1188 [0.000] 23.2124 [0.000] 26.2200 [0.000] -[kpt 31 30 4] 26.2200 [0.000] 28.5105 [0.000] 30.6805 [0.000] 30.6805 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 32]: 0.375000 0.375000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 32 30 0] -69.9017 [1.000] -69.9006 [1.000] -36.0749 [1.000] -36.0748 [1.000] -35.9680 [1.000] -[kpt 32 30 1] -35.9669 [1.000] -35.8695 [1.000] -35.8694 [1.000] 14.4500 [1.000] 14.4503 [1.000] -[kpt 32 30 2] 14.8230 [1.000] 14.8235 [1.000] 15.2726 [1.000] 15.2731 [1.000] 17.2914 [1.000] -[kpt 32 30 3] 17.2920 [1.000] 17.3457 [1.000] 17.3466 [1.000] 23.1722 [0.000] 23.1723 [0.000] -[kpt 32 30 4] 27.3541 [0.000] 27.3542 [0.000] 28.4866 [0.000] 28.4868 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 32 30 0] -66.9986 [1.000] -66.9984 [1.000] -33.2757 [1.000] -33.2757 [1.000] -33.1549 [1.000] -[kpt 32 30 1] -33.1547 [1.000] -33.0448 [1.000] -33.0448 [1.000] 15.9879 [1.000] 15.9880 [1.000] -[kpt 32 30 2] 16.4130 [1.000] 16.4131 [1.000] 16.6486 [1.000] 16.6487 [1.000] 20.0938 [0.000] -[kpt 32 30 3] 20.0938 [0.000] 20.1944 [0.000] 20.1945 [0.000] 24.5511 [0.000] 24.5511 [0.000] -[kpt 32 30 4] 28.3509 [0.000] 28.3510 [0.000] 29.3570 [0.000] 29.3571 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 33]: 0.375000 0.500000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 33 30 0] -69.9009 [1.000] -69.8998 [1.000] -36.0549 [1.000] -36.0549 [1.000] -35.9672 [1.000] -[kpt 33 30 1] -35.9661 [1.000] -35.8979 [1.000] -35.8979 [1.000] 14.5989 [1.000] 14.5994 [1.000] -[kpt 33 30 2] 14.6769 [1.000] 14.6769 [1.000] 15.3391 [1.000] 15.3391 [1.000] 17.3198 [1.000] -[kpt 33 30 3] 17.3206 [1.000] 17.3385 [1.000] 17.3394 [1.000] 24.3504 [0.000] 24.3504 [0.000] -[kpt 33 30 4] 26.1880 [0.000] 26.1880 [0.000] 29.2995 [0.000] 29.2995 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 33 30 0] -66.9978 [1.000] -66.9976 [1.000] -33.2534 [1.000] -33.2534 [1.000] -33.1539 [1.000] -[kpt 33 30 1] -33.1538 [1.000] -33.0770 [1.000] -33.0769 [1.000] 16.0887 [1.000] 16.0888 [1.000] -[kpt 33 30 2] 16.3280 [1.000] 16.3280 [1.000] 16.7280 [1.000] 16.7280 [1.000] 20.1544 [0.000] -[kpt 33 30 3] 20.1545 [0.000] 20.2213 [0.000] 20.2214 [0.000] 25.5187 [0.000] 25.5187 [0.000] -[kpt 33 30 4] 27.3289 [0.000] 27.3290 [0.000] 30.1239 [0.000] 30.1239 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 34]: 0.500000 0.500000 0.500000 - - -------------- SPIN UP --------------- - -[kpt 34 30 0] -69.9002 [1.000] -69.8991 [1.000] -35.9763 [1.000] -35.9763 [1.000] -35.9763 [1.000] -[kpt 34 30 1] -35.9752 [1.000] -35.9752 [1.000] -35.9752 [1.000] 14.8798 [1.000] 14.8798 [1.000] -[kpt 34 30 2] 14.8798 [1.000] 14.8805 [1.000] 14.8805 [1.000] 14.8805 [1.000] 17.3438 [1.000] -[kpt 34 30 3] 17.3438 [1.000] 17.3448 [1.000] 17.3448 [1.000] 26.7350 [0.000] 26.7350 [0.000] -[kpt 34 30 4] 26.7350 [0.000] 26.7352 [0.000] 26.7352 [0.000] 26.7352 [0.000] - ------------- SPIN DOWN -------------- - -[kpt 34 30 0] -66.9969 [1.000] -66.9967 [1.000] -33.1645 [1.000] -33.1645 [1.000] -33.1645 [1.000] -[kpt 34 30 1] -33.1644 [1.000] -33.1644 [1.000] -33.1643 [1.000] 16.4027 [1.000] 16.4027 [1.000] -[kpt 34 30 2] 16.4027 [1.000] 16.4028 [1.000] 16.4028 [1.000] 16.4028 [1.000] 20.2285 [0.000] -[kpt 34 30 3] 20.2285 [0.000] 20.2286 [0.000] 20.2286 [0.000] 27.7413 [0.000] 27.7413 [0.000] -[kpt 34 30 4] 27.7413 [0.000] 27.7414 [0.000] 27.7414 [0.000] 27.7414 [0.000] - - - -Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 30/200 step time: 0.59 scf time: 27.45 secs RMS[dV]: 9.87e-05 ] - - -average potential = 1.15e-15 -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps +average potential = -4.21e-16 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -7696,31 +6809,6 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps - -FERMI ENERGY = 18.15686628 eV -@@ EIGENVALUE SUM = -15.944012 Ha -@@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.369532 Ha -@@ VXC = -35.187897 Ha -@@ EXC = -29.231938 Ha -@@ TOTAL ENERGY = -250.348378 Ha -@@ estimated error = 6.62e-09 Ha -@@ TOTAL MAGNETIZATION = 4.51402216 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.79345217 Bohr mag/cell -Charge density mixing: Broyden - quench: [md: 0/100 scf: 31/200 step time: 0.88 scf time: 28.33 secs RMS[dV]: 2.01e-05 ] - - -average potential = 2.30e-16 -Davidson converged in 1 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -7731,55 +6819,55 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 18.15689580 eV -@@ EIGENVALUE SUM = -15.943818 Ha +FERMI ENERGY = 18.15694048 eV +@@ EIGENVALUE SUM = -15.943823 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.369746 Ha -@@ VXC = -35.187974 Ha -@@ EXC = -29.231996 Ha -@@ TOTAL ENERGY = -250.348378 Ha -@@ estimated error = 1.15e-09 Ha -@@ TOTAL MAGNETIZATION = 4.51474168 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.79407206 Bohr mag/cell +@@ ELECTROSTATIC = -66.369769 Ha +@@ VXC = -35.187961 Ha +@@ EXC = -29.231985 Ha +@@ TOTAL ENERGY = -250.348409 Ha +@@ estimated error = 6.40e-09 Ha +@@ TOTAL MAGNETIZATION = 4.51490052 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 4.79381926 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 32/200 step time: 0.84 scf time: 29.17 secs RMS[dV]: 8.15e-06 ] + quench: [md: 0/100 scf: 28/200 step time: 1.04 scf time: 41.09 secs RMS[dV]: 1.76e-05 ] -average potential = -1.23e-17 +average potential = -2.06e-16 Davidson converged in 2 steps +Davidson converged in 3 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 2 steps Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps Davidson converged in 2 steps -FERMI ENERGY = 18.15693929 eV -@@ EIGENVALUE SUM = -15.943782 Ha +FERMI ENERGY = 18.15695409 eV +@@ EIGENVALUE SUM = -15.943793 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.369783 Ha -@@ VXC = -35.187973 Ha -@@ EXC = -29.231995 Ha -@@ TOTAL ENERGY = -250.348378 Ha -@@ estimated error = 5.69e-10 Ha -@@ TOTAL MAGNETIZATION = 4.51494141 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.79396064 Bohr mag/cell +@@ ELECTROSTATIC = -66.369802 Ha +@@ VXC = -35.187970 Ha +@@ EXC = -29.231992 Ha +@@ TOTAL ENERGY = -250.348409 Ha +@@ estimated error = 6.95e-11 Ha +@@ TOTAL MAGNETIZATION = 4.51498444 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 4.79386587 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 33/200 step time: 0.71 scf time: 29.88 secs RMS[dV]: 8.63e-06 ] + quench: [md: 0/100 scf: 29/200 step time: 1.54 scf time: 42.64 secs RMS[dV]: 1.81e-06 ] -average potential = 1.23e-16 +average potential = 5.29e-16 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -7788,65 +6876,31 @@ Davidson converged in 3 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -Davidson converged in 3 steps -Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -Davidson converged in 3 steps -Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps - -FERMI ENERGY = 18.15696124 eV -@@ EIGENVALUE SUM = -15.943795 Ha -@@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.369765 Ha -@@ VXC = -35.187957 Ha -@@ EXC = -29.231983 Ha -@@ TOTAL ENERGY = -250.348378 Ha -@@ estimated error = 1.29e-10 Ha -@@ TOTAL MAGNETIZATION = 4.51491804 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.79377137 Bohr mag/cell -Charge density mixing: Broyden - quench: [md: 0/100 scf: 34/200 step time: 0.79 scf time: 30.67 secs RMS[dV]: 4.37e-06 ] - - -average potential = -5.55e-16 -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps Davidson converged in 2 steps Davidson converged in 2 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps Davidson converged in 2 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps Davidson converged in 2 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -FERMI ENERGY = 18.15696555 eV -@@ EIGENVALUE SUM = -15.943764 Ha +FERMI ENERGY = 18.15696250 eV +@@ EIGENVALUE SUM = -15.943790 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.369799 Ha -@@ VXC = -35.187969 Ha -@@ EXC = -29.231992 Ha -@@ TOTAL ENERGY = -250.348378 Ha -@@ estimated error = 2.57e-11 Ha -@@ TOTAL MAGNETIZATION = 4.51503241 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.79387037 Bohr mag/cell +@@ ELECTROSTATIC = -66.369804 Ha +@@ VXC = -35.187968 Ha +@@ EXC = -29.231991 Ha +@@ TOTAL ENERGY = -250.348409 Ha +@@ estimated error = 7.44e-12 Ha +@@ TOTAL MAGNETIZATION = 4.51500367 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 4.79382766 Bohr mag/cell Charge density mixing: Broyden WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 6 files = 5.7 Mb -WriteData: writing took 0.1 seconds, writing speed 92.161 Mbps +WriteData: total size of each of the 4 files = 8.5 Mb +WriteData: writing took 0.1 seconds, writing speed 73.130 Mbps WriteRestart: writing took 0.1 seconds @@ -7855,19 +6909,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 0 35 0] -69.9831 [1.000] -69.8471 [1.000] -36.0706 [1.000] -36.0706 [1.000] -36.0706 [1.000] -[kpt 0 35 1] -35.7755 [1.000] -35.7755 [1.000] -35.7755 [1.000] 9.6657 [1.000] 13.3269 [1.000] -[kpt 0 35 2] 13.3269 [1.000] 15.8064 [1.000] 15.8064 [1.000] 15.8064 [1.000] 17.1167 [1.000] -[kpt 0 35 3] 17.1167 [1.000] 18.2329 [0.001] 18.2329 [0.001] 18.2329 [0.001] 27.9613 [0.000] -[kpt 0 35 4] 27.9613 [0.000] 27.9613 [0.000] 33.7769 [0.000] 33.7769 [0.000] +[kpt 0 30 0] -69.9831 [1.000] -69.8472 [1.000] -36.0706 [1.000] -36.0706 [1.000] -36.0706 [1.000] +[kpt 0 30 1] -35.7755 [1.000] -35.7755 [1.000] -35.7755 [1.000] 9.6657 [1.000] 13.3269 [1.000] +[kpt 0 30 2] 13.3269 [1.000] 15.8064 [1.000] 15.8064 [1.000] 15.8064 [1.000] 17.1168 [1.000] +[kpt 0 30 3] 17.1168 [1.000] 18.2329 [0.001] 18.2329 [0.001] 18.2329 [0.001] 27.9612 [0.000] +[kpt 0 30 4] 27.9612 [0.000] 27.9612 [0.000] 33.7769 [0.000] 33.7770 [0.000] ------------ SPIN DOWN -------------- -[kpt 0 35 0] -67.0895 [1.000] -66.9399 [1.000] -33.2680 [1.000] -33.2680 [1.000] -33.2680 [1.000] -[kpt 0 35 1] -32.9392 [1.000] -32.9392 [1.000] -32.9392 [1.000] 9.8145 [1.000] 15.1425 [1.000] -[kpt 0 35 2] 15.1425 [1.000] 17.9336 [1.000] 17.9336 [1.000] 17.9336 [1.000] 19.9148 [0.000] -[kpt 0 35 3] 19.9148 [0.000] 20.6918 [0.000] 20.6918 [0.000] 20.6918 [0.000] 28.2529 [0.000] -[kpt 0 35 4] 28.2529 [0.000] 28.2529 [0.000] 34.8692 [0.000] 34.8693 [0.000] +[kpt 0 30 0] -67.0896 [1.000] -66.9399 [1.000] -33.2681 [1.000] -33.2681 [1.000] -33.2681 [1.000] +[kpt 0 30 1] -32.9392 [1.000] -32.9392 [1.000] -32.9392 [1.000] 9.8145 [1.000] 15.1425 [1.000] +[kpt 0 30 2] 15.1425 [1.000] 17.9336 [1.000] 17.9336 [1.000] 17.9336 [1.000] 19.9148 [0.000] +[kpt 0 30 3] 19.9148 [0.000] 20.6917 [0.000] 20.6917 [0.000] 20.6918 [0.000] 28.2529 [0.000] +[kpt 0 30 4] 28.2529 [0.000] 28.2529 [0.000] 34.8693 [0.000] 34.8693 [0.000] @@ -7877,19 +6931,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 1 35 0] -69.9772 [1.000] -69.8516 [1.000] -36.0688 [1.000] -36.0588 [1.000] -36.0588 [1.000] -[kpt 1 35 1] -35.7963 [1.000] -35.7861 [1.000] -35.7861 [1.000] 9.9882 [1.000] 13.4646 [1.000] -[kpt 1 35 2] 13.4652 [1.000] 15.8053 [1.000] 15.8053 [1.000] 15.8943 [1.000] 16.9705 [1.000] -[kpt 1 35 3] 17.1737 [1.000] 17.9704 [1.000] 17.9704 [1.000] 18.1361 [1.036] 26.0669 [0.000] -[kpt 1 35 4] 28.5653 [0.000] 28.5653 [0.000] 33.8638 [0.000] 34.9941 [0.000] +[kpt 1 30 0] -69.9772 [1.000] -69.8516 [1.000] -36.0688 [1.000] -36.0588 [1.000] -36.0588 [1.000] +[kpt 1 30 1] -35.7963 [1.000] -35.7861 [1.000] -35.7861 [1.000] 9.9882 [1.000] 13.4646 [1.000] +[kpt 1 30 2] 13.4652 [1.000] 15.8053 [1.000] 15.8053 [1.000] 15.8943 [1.000] 16.9705 [1.000] +[kpt 1 30 3] 17.1738 [1.000] 17.9704 [1.000] 17.9704 [1.000] 18.1361 [1.036] 26.0669 [0.000] +[kpt 1 30 4] 28.5653 [0.000] 28.5653 [0.000] 33.8639 [0.000] 34.9941 [0.000] ------------ SPIN DOWN -------------- -[kpt 1 35 0] -67.0830 [1.000] -66.9447 [1.000] -33.2665 [1.000] -33.2548 [1.000] -33.2548 [1.000] -[kpt 1 35 1] -32.9629 [1.000] -32.9510 [1.000] -32.9510 [1.000] 10.1397 [1.000] 15.2487 [1.000] -[kpt 1 35 2] 15.3071 [1.000] 17.9188 [1.000] 17.9188 [1.000] 18.0321 [1.000] 19.7213 [0.000] -[kpt 1 35 3] 19.9870 [0.000] 20.3340 [0.000] 20.3340 [0.000] 20.5802 [0.000] 26.6518 [0.000] -[kpt 1 35 4] 28.9558 [0.000] 28.9558 [0.000] 34.9265 [0.000] 35.8665 [0.000] +[kpt 1 30 0] -67.0830 [1.000] -66.9448 [1.000] -33.2666 [1.000] -33.2549 [1.000] -33.2549 [1.000] +[kpt 1 30 1] -32.9630 [1.000] -32.9510 [1.000] -32.9510 [1.000] 10.1397 [1.000] 15.2487 [1.000] +[kpt 1 30 2] 15.3072 [1.000] 17.9188 [1.000] 17.9188 [1.000] 18.0321 [1.000] 19.7214 [0.000] +[kpt 1 30 3] 19.9870 [0.000] 20.3340 [0.000] 20.3340 [0.000] 20.5802 [0.000] 26.6518 [0.000] +[kpt 1 30 4] 28.9558 [0.000] 28.9558 [0.000] 34.9265 [0.000] 35.8665 [0.000] @@ -7899,19 +6953,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 2 35 0] -69.9607 [1.000] -69.8645 [1.000] -36.0595 [1.000] -36.0253 [1.000] -36.0253 [1.000] -[kpt 2 35 1] -35.8513 [1.000] -35.8165 [1.000] -35.8165 [1.000] 10.9070 [1.000] 13.7826 [1.000] -[kpt 2 35 2] 13.8607 [1.000] 15.8318 [1.000] 15.8318 [1.000] 16.1464 [1.000] 16.5523 [1.000] -[kpt 2 35 3] 17.3355 [1.000] 17.3704 [1.000] 17.3704 [1.000] 17.8623 [1.000] 22.9534 [0.000] -[kpt 2 35 4] 30.1765 [0.000] 30.1765 [0.000] 34.1439 [0.000] 35.9933 [0.000] +[kpt 2 30 0] -69.9607 [1.000] -69.8646 [1.000] -36.0595 [1.000] -36.0253 [1.000] -36.0253 [1.000] +[kpt 2 30 1] -35.8513 [1.000] -35.8166 [1.000] -35.8166 [1.000] 10.9069 [1.000] 13.7826 [1.000] +[kpt 2 30 2] 13.8607 [1.000] 15.8318 [1.000] 15.8318 [1.000] 16.1464 [1.000] 16.5524 [1.000] +[kpt 2 30 3] 17.3355 [1.000] 17.3704 [1.000] 17.3704 [1.000] 17.8623 [1.000] 22.9534 [0.000] +[kpt 2 30 4] 30.1764 [0.000] 30.1764 [0.000] 34.1439 [0.000] 35.9933 [0.000] ------------ SPIN DOWN -------------- -[kpt 2 35 0] -67.0648 [1.000] -66.9589 [1.000] -33.2574 [1.000] -33.2174 [1.000] -33.2174 [1.000] -[kpt 2 35 1] -33.0256 [1.000] -32.9848 [1.000] -32.9848 [1.000] 11.0753 [1.000] 15.4107 [1.000] -[kpt 2 35 2] 15.7840 [1.000] 17.9139 [1.000] 17.9139 [1.000] 18.3155 [0.000] 19.1716 [0.000] -[kpt 2 35 3] 19.5753 [0.000] 19.5753 [0.000] 20.1732 [0.000] 20.2655 [0.000] 23.9700 [0.000] -[kpt 2 35 4] 30.7353 [0.000] 30.7353 [0.000] 35.1176 [0.000] 36.6976 [0.000] +[kpt 2 30 0] -67.0648 [1.000] -66.9590 [1.000] -33.2574 [1.000] -33.2175 [1.000] -33.2175 [1.000] +[kpt 2 30 1] -33.0256 [1.000] -32.9848 [1.000] -32.9848 [1.000] 11.0753 [1.000] 15.4107 [1.000] +[kpt 2 30 2] 15.7840 [1.000] 17.9139 [1.000] 17.9139 [1.000] 18.3154 [0.000] 19.1716 [0.000] +[kpt 2 30 3] 19.5753 [0.000] 19.5753 [0.000] 20.1732 [0.000] 20.2655 [0.000] 23.9700 [0.000] +[kpt 2 30 4] 30.7352 [0.000] 30.7352 [0.000] 35.1176 [0.000] 36.6976 [0.000] @@ -7921,19 +6975,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 3 35 0] -69.9368 [1.000] -69.8848 [1.000] -36.0344 [1.000] -35.9759 [1.000] -35.9759 [1.000] -[kpt 3 35 1] -35.9219 [1.000] -35.8629 [1.000] -35.8629 [1.000] 12.2339 [1.000] 13.9620 [1.000] -[kpt 3 35 2] 14.4638 [1.000] 15.9250 [1.000] 15.9567 [1.000] 15.9567 [1.000] 16.5291 [1.000] -[kpt 3 35 3] 16.7378 [1.000] 16.7378 [1.000] 17.4578 [1.000] 17.6374 [1.000] 20.1937 [0.000] -[kpt 3 35 4] 32.4474 [0.000] 32.4474 [0.000] 34.6741 [0.000] 36.6948 [0.000] +[kpt 3 30 0] -69.9369 [1.000] -69.8848 [1.000] -36.0344 [1.000] -35.9759 [1.000] -35.9759 [1.000] +[kpt 3 30 1] -35.9220 [1.000] -35.8629 [1.000] -35.8629 [1.000] 12.2339 [1.000] 13.9620 [1.000] +[kpt 3 30 2] 14.4639 [1.000] 15.9250 [1.000] 15.9567 [1.000] 15.9567 [1.000] 16.5291 [1.000] +[kpt 3 30 3] 16.7378 [1.000] 16.7378 [1.000] 17.4578 [1.000] 17.6374 [1.000] 20.1937 [0.000] +[kpt 3 30 4] 32.4474 [0.000] 32.4474 [0.000] 34.6741 [0.000] 36.6948 [0.000] ------------ SPIN DOWN -------------- -[kpt 3 35 0] -67.0385 [1.000] -66.9812 [1.000] -33.2307 [1.000] -33.1623 [1.000] -33.1623 [1.000] -[kpt 3 35 1] -33.1055 [1.000] -33.0363 [1.000] -33.0363 [1.000] 12.4826 [1.000] 15.1487 [1.000] -[kpt 3 35 2] 16.5202 [1.000] 18.0110 [1.000] 18.0110 [1.000] 18.3580 [0.000] 18.7471 [0.000] -[kpt 3 35 3] 18.8357 [0.000] 18.8357 [0.000] 19.8023 [0.000] 20.4209 [0.000] 21.8624 [0.000] -[kpt 3 35 4] 33.1239 [0.000] 33.1239 [0.000] 35.5010 [0.000] 37.2394 [0.000] +[kpt 3 30 0] -67.0385 [1.000] -66.9812 [1.000] -33.2307 [1.000] -33.1623 [1.000] -33.1623 [1.000] +[kpt 3 30 1] -33.1056 [1.000] -33.0364 [1.000] -33.0364 [1.000] 12.4826 [1.000] 15.1487 [1.000] +[kpt 3 30 2] 16.5202 [1.000] 18.0110 [1.000] 18.0110 [1.000] 18.3580 [0.000] 18.7470 [0.000] +[kpt 3 30 3] 18.8356 [0.000] 18.8356 [0.000] 19.8023 [0.000] 20.4209 [0.000] 21.8625 [0.000] +[kpt 3 30 4] 33.1239 [0.000] 33.1239 [0.000] 35.5010 [0.000] 37.2394 [0.000] @@ -7943,19 +6997,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 4 35 0] -69.9101 [1.000] -69.9101 [1.000] -35.9875 [1.000] -35.9875 [1.000] -35.9188 [1.000] -[kpt 4 35 1] -35.9188 [1.000] -35.9188 [1.000] -35.9188 [1.000] 13.4784 [1.000] 13.4785 [1.000] -[kpt 4 35 2] 15.1891 [1.000] 15.1891 [1.000] 16.2494 [1.000] 16.2494 [1.000] 16.2494 [1.000] -[kpt 4 35 3] 16.2494 [1.000] 16.9889 [1.000] 16.9889 [1.000] 18.3948 [0.000] 18.3949 [0.000] -[kpt 4 35 4] 35.1182 [0.000] 35.1182 [0.000] 35.1183 [0.000] 35.1183 [0.000] +[kpt 4 30 0] -69.9101 [1.000] -69.9101 [1.000] -35.9876 [1.000] -35.9876 [1.000] -35.9188 [1.000] +[kpt 4 30 1] -35.9188 [1.000] -35.9188 [1.000] -35.9188 [1.000] 13.4784 [1.000] 13.4785 [1.000] +[kpt 4 30 2] 15.1891 [1.000] 15.1891 [1.000] 16.2494 [1.000] 16.2494 [1.000] 16.2494 [1.000] +[kpt 4 30 3] 16.2494 [1.000] 16.9889 [1.000] 16.9889 [1.000] 18.3948 [0.000] 18.3949 [0.000] +[kpt 4 30 4] 35.1182 [0.000] 35.1182 [0.000] 35.1182 [0.000] 35.1182 [0.000] ------------ SPIN DOWN -------------- -[kpt 4 35 0] -67.0090 [1.000] -67.0090 [1.000] -33.1791 [1.000] -33.1791 [1.000] -33.0986 [1.000] -[kpt 4 35 1] -33.0986 [1.000] -33.0986 [1.000] -33.0986 [1.000] 14.0430 [1.000] 14.0430 [1.000] -[kpt 4 35 2] 17.4224 [1.000] 17.4224 [1.000] 18.3024 [0.000] 18.3024 [0.000] 18.3024 [0.000] -[kpt 4 35 3] 18.3024 [0.000] 19.2681 [0.000] 19.2681 [0.000] 20.8212 [0.000] 20.8213 [0.000] -[kpt 4 35 4] 35.8370 [0.000] 35.8370 [0.000] 35.8371 [0.000] 35.8371 [0.000] +[kpt 4 30 0] -67.0090 [1.000] -67.0090 [1.000] -33.1791 [1.000] -33.1791 [1.000] -33.0986 [1.000] +[kpt 4 30 1] -33.0986 [1.000] -33.0986 [1.000] -33.0986 [1.000] 14.0430 [1.000] 14.0430 [1.000] +[kpt 4 30 2] 17.4224 [1.000] 17.4224 [1.000] 18.3024 [0.000] 18.3024 [0.000] 18.3024 [0.000] +[kpt 4 30 3] 18.3024 [0.000] 19.2681 [0.000] 19.2681 [0.000] 20.8213 [0.000] 20.8213 [0.000] +[kpt 4 30 4] 35.8370 [0.000] 35.8370 [0.000] 35.8370 [0.000] 35.8370 [0.000] @@ -7965,19 +7019,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 5 35 0] -69.9717 [1.000] -69.8556 [1.000] -36.0875 [1.000] -36.0477 [1.000] -36.0280 [1.000] -[kpt 5 35 1] -35.8365 [1.000] -35.7958 [1.000] -35.7754 [1.000] 10.3013 [1.000] 13.5808 [1.000] -[kpt 5 35 2] 13.6156 [1.000] 15.6372 [1.000] 15.7780 [1.000] 16.1459 [1.000] 16.9738 [1.000] -[kpt 5 35 3] 17.1317 [1.000] 17.5337 [1.000] 17.7141 [1.000] 18.2722 [0.000] 26.1728 [0.000] -[kpt 5 35 4] 27.0132 [0.000] 29.1119 [0.000] 34.4656 [0.000] 36.1200 [0.000] +[kpt 5 30 0] -69.9717 [1.000] -69.8556 [1.000] -36.0875 [1.000] -36.0478 [1.000] -36.0280 [1.000] +[kpt 5 30 1] -35.8365 [1.000] -35.7958 [1.000] -35.7755 [1.000] 10.3013 [1.000] 13.5809 [1.000] +[kpt 5 30 2] 13.6156 [1.000] 15.6372 [1.000] 15.7780 [1.000] 16.1459 [1.000] 16.9739 [1.000] +[kpt 5 30 3] 17.1317 [1.000] 17.5337 [1.000] 17.7141 [1.000] 18.2722 [0.000] 26.1728 [0.000] +[kpt 5 30 4] 27.0132 [0.000] 29.1119 [0.000] 34.4656 [0.000] 36.1200 [0.000] ------------ SPIN DOWN -------------- -[kpt 5 35 0] -67.0769 [1.000] -66.9491 [1.000] -33.2875 [1.000] -33.2425 [1.000] -33.2207 [1.000] -[kpt 5 35 1] -33.0081 [1.000] -32.9617 [1.000] -32.9392 [1.000] 10.4572 [1.000] 15.4039 [1.000] -[kpt 5 35 2] 15.4130 [1.000] 17.7238 [1.000] 17.8715 [1.000] 18.3097 [0.000] 19.7166 [0.000] -[kpt 5 35 3] 19.8054 [0.000] 19.9320 [0.000] 19.9893 [0.000] 20.7365 [0.000] 26.8442 [0.000] -[kpt 5 35 4] 27.6907 [0.000] 29.5633 [0.000] 35.4007 [0.000] 36.8408 [0.000] +[kpt 5 30 0] -67.0769 [1.000] -66.9492 [1.000] -33.2876 [1.000] -33.2425 [1.000] -33.2208 [1.000] +[kpt 5 30 1] -33.0081 [1.000] -32.9618 [1.000] -32.9393 [1.000] 10.4572 [1.000] 15.4039 [1.000] +[kpt 5 30 2] 15.4130 [1.000] 17.7237 [1.000] 17.8715 [1.000] 18.3096 [0.000] 19.7166 [0.000] +[kpt 5 30 3] 19.8054 [0.000] 19.9320 [0.000] 19.9893 [0.000] 20.7365 [0.000] 26.8442 [0.000] +[kpt 5 30 4] 27.6907 [0.000] 29.5633 [0.000] 35.4007 [0.000] 36.8408 [0.000] @@ -7987,19 +7041,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 6 35 0] -69.9563 [1.000] -69.8674 [1.000] -36.0950 [1.000] -36.0166 [1.000] -35.9822 [1.000] -[kpt 6 35 1] -35.9036 [1.000] -35.8238 [1.000] -35.7886 [1.000] 11.1848 [1.000] 13.8684 [1.000] -[kpt 6 35 2] 14.0030 [1.000] 15.5343 [1.000] 15.7321 [1.000] 16.5157 [1.000] 16.7204 [1.000] -[kpt 6 35 3] 16.8784 [1.000] 17.1654 [1.000] 17.2737 [1.000] 18.1713 [0.046] 23.3044 [0.000] -[kpt 6 35 4] 28.0646 [0.000] 30.6090 [0.000] 34.8566 [0.000] 36.7885 [0.000] +[kpt 6 30 0] -69.9563 [1.000] -69.8675 [1.000] -36.0950 [1.000] -36.0167 [1.000] -35.9822 [1.000] +[kpt 6 30 1] -35.9036 [1.000] -35.8238 [1.000] -35.7886 [1.000] 11.1848 [1.000] 13.8684 [1.000] +[kpt 6 30 2] 14.0030 [1.000] 15.5343 [1.000] 15.7321 [1.000] 16.5157 [1.000] 16.7204 [1.000] +[kpt 6 30 3] 16.8784 [1.000] 17.1654 [1.000] 17.2738 [1.000] 18.1713 [0.046] 23.3044 [0.000] +[kpt 6 30 4] 28.0646 [0.000] 30.6090 [0.000] 34.8566 [0.000] 36.7885 [0.000] ------------ SPIN DOWN -------------- -[kpt 6 35 0] -67.0599 [1.000] -66.9621 [1.000] -33.2968 [1.000] -33.2077 [1.000] -33.1699 [1.000] -[kpt 6 35 1] -33.0839 [1.000] -32.9928 [1.000] -32.9540 [1.000] 11.3663 [1.000] 15.5586 [1.000] -[kpt 6 35 2] 15.8504 [1.000] 17.5836 [1.000] 17.7753 [1.000] 18.7208 [0.000] 19.0228 [0.000] -[kpt 6 35 3] 19.3278 [0.000] 19.3554 [0.000] 20.0987 [0.000] 20.6138 [0.000] 24.3566 [0.000] -[kpt 6 35 4] 28.8926 [0.000] 31.1796 [0.000] 35.6757 [0.000] 37.2565 [0.000] +[kpt 6 30 0] -67.0599 [1.000] -66.9621 [1.000] -33.2969 [1.000] -33.2078 [1.000] -33.1700 [1.000] +[kpt 6 30 1] -33.0839 [1.000] -32.9928 [1.000] -32.9540 [1.000] 11.3663 [1.000] 15.5586 [1.000] +[kpt 6 30 2] 15.8504 [1.000] 17.5836 [1.000] 17.7753 [1.000] 18.7208 [0.000] 19.0228 [0.000] +[kpt 6 30 3] 19.3278 [0.000] 19.3554 [0.000] 20.0987 [0.000] 20.6138 [0.000] 24.3566 [0.000] +[kpt 6 30 4] 28.8926 [0.000] 31.1796 [0.000] 35.6757 [0.000] 37.2565 [0.000] @@ -8009,19 +7063,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 7 35 0] -69.9341 [1.000] -69.8860 [1.000] -36.0811 [1.000] -35.9778 [1.000] -35.9708 [1.000] -[kpt 7 35 1] -35.9287 [1.000] -35.8664 [1.000] -35.8237 [1.000] 12.4287 [1.000] 14.0203 [1.000] -[kpt 7 35 2] 14.5382 [1.000] 15.5780 [1.000] 15.6022 [1.000] 16.2634 [1.000] 16.4566 [1.000] -[kpt 7 35 3] 16.7015 [1.000] 16.9537 [1.000] 17.5917 [1.000] 17.8555 [1.000] 20.4683 [0.000] -[kpt 7 35 4] 29.8796 [0.000] 32.7806 [0.000] 34.2764 [0.000] 35.4460 [0.000] +[kpt 7 30 0] -69.9341 [1.000] -69.8860 [1.000] -36.0811 [1.000] -35.9778 [1.000] -35.9709 [1.000] +[kpt 7 30 1] -35.9287 [1.000] -35.8665 [1.000] -35.8238 [1.000] 12.4287 [1.000] 14.0204 [1.000] +[kpt 7 30 2] 14.5382 [1.000] 15.5780 [1.000] 15.6023 [1.000] 16.2634 [1.000] 16.4566 [1.000] +[kpt 7 30 3] 16.7015 [1.000] 16.9537 [1.000] 17.5918 [1.000] 17.8555 [1.000] 20.4683 [0.000] +[kpt 7 30 4] 29.8796 [0.000] 32.7806 [0.000] 34.2764 [0.000] 35.4460 [0.000] ------------ SPIN DOWN -------------- -[kpt 7 35 0] -67.0354 [1.000] -66.9825 [1.000] -33.2823 [1.000] -33.1674 [1.000] -33.1565 [1.000] -[kpt 7 35 1] -33.1104 [1.000] -33.0402 [1.000] -32.9933 [1.000] 12.7203 [1.000] 15.2693 [1.000] -[kpt 7 35 2] 16.4982 [1.000] 17.5999 [1.000] 17.6343 [1.000] 18.3211 [0.000] 18.8659 [0.000] -[kpt 7 35 3] 18.8668 [0.000] 19.2116 [0.000] 20.2424 [0.000] 20.3675 [0.000] 22.0900 [0.000] -[kpt 7 35 4] 30.7642 [0.000] 33.4480 [0.000] 34.9646 [0.000] 36.1002 [0.000] +[kpt 7 30 0] -67.0355 [1.000] -66.9825 [1.000] -33.2824 [1.000] -33.1675 [1.000] -33.1566 [1.000] +[kpt 7 30 1] -33.1104 [1.000] -33.0402 [1.000] -32.9934 [1.000] 12.7203 [1.000] 15.2693 [1.000] +[kpt 7 30 2] 16.4982 [1.000] 17.5999 [1.000] 17.6343 [1.000] 18.3211 [0.000] 18.8659 [0.000] +[kpt 7 30 3] 18.8668 [0.000] 19.2116 [0.000] 20.2424 [0.000] 20.3675 [0.000] 22.0900 [0.000] +[kpt 7 30 4] 30.7642 [0.000] 33.4480 [0.000] 34.9646 [0.000] 36.1002 [0.000] @@ -8031,19 +7085,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 8 35 0] -69.9093 [1.000] -69.9093 [1.000] -36.0410 [1.000] -36.0410 [1.000] -35.9180 [1.000] -[kpt 8 35 1] -35.9179 [1.000] -35.8732 [1.000] -35.8732 [1.000] 13.5534 [1.000] 13.5535 [1.000] -[kpt 8 35 2] 15.1407 [1.000] 15.1408 [1.000] 15.8155 [1.000] 15.8155 [1.000] 16.4941 [1.000] -[kpt 8 35 3] 16.4941 [1.000] 17.4215 [1.000] 17.4215 [1.000] 18.4801 [0.000] 18.4802 [0.000] -[kpt 8 35 4] 31.9729 [0.000] 31.9729 [0.000] 35.3920 [0.000] 35.3921 [0.000] +[kpt 8 30 0] -69.9094 [1.000] -69.9093 [1.000] -36.0410 [1.000] -36.0410 [1.000] -35.9180 [1.000] +[kpt 8 30 1] -35.9180 [1.000] -35.8733 [1.000] -35.8733 [1.000] 13.5534 [1.000] 13.5535 [1.000] +[kpt 8 30 2] 15.1408 [1.000] 15.1408 [1.000] 15.8155 [1.000] 15.8155 [1.000] 16.4941 [1.000] +[kpt 8 30 3] 16.4941 [1.000] 17.4215 [1.000] 17.4215 [1.000] 18.4801 [0.000] 18.4802 [0.000] +[kpt 8 30 4] 31.9729 [0.000] 31.9729 [0.000] 35.3920 [0.000] 35.3920 [0.000] ------------ SPIN DOWN -------------- -[kpt 8 35 0] -67.0081 [1.000] -67.0081 [1.000] -33.2382 [1.000] -33.2382 [1.000] -33.0976 [1.000] -[kpt 8 35 1] -33.0976 [1.000] -33.0486 [1.000] -33.0486 [1.000] 14.2011 [1.000] 14.2011 [1.000] -[kpt 8 35 2] 17.1951 [1.000] 17.1951 [1.000] 17.8355 [1.000] 17.8355 [1.000] 18.6986 [0.000] -[kpt 8 35 3] 18.6986 [0.000] 19.7424 [0.000] 19.7424 [0.000] 20.8426 [0.000] 20.8427 [0.000] -[kpt 8 35 4] 32.8070 [0.000] 32.8070 [0.000] 36.1012 [0.000] 36.1012 [0.000] +[kpt 8 30 0] -67.0082 [1.000] -67.0082 [1.000] -33.2382 [1.000] -33.2382 [1.000] -33.0976 [1.000] +[kpt 8 30 1] -33.0976 [1.000] -33.0486 [1.000] -33.0486 [1.000] 14.2011 [1.000] 14.2011 [1.000] +[kpt 8 30 2] 17.1951 [1.000] 17.1951 [1.000] 17.8355 [1.000] 17.8355 [1.000] 18.6985 [0.000] +[kpt 8 30 3] 18.6986 [0.000] 19.7424 [0.000] 19.7424 [0.000] 20.8427 [0.000] 20.8427 [0.000] +[kpt 8 30 4] 32.8070 [0.000] 32.8070 [0.000] 36.1012 [0.000] 36.1012 [0.000] @@ -8053,19 +7107,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 9 35 0] -69.9440 [1.000] -69.8760 [1.000] -36.1280 [1.000] -35.9923 [1.000] -35.9823 [1.000] -[kpt 9 35 1] -35.9241 [1.000] -35.8446 [1.000] -35.7753 [1.000] 11.9285 [1.000] 13.9390 [1.000] -[kpt 9 35 2] 14.4779 [1.000] 15.2445 [1.000] 15.6846 [1.000] 16.1909 [1.000] 16.8181 [1.000] -[kpt 9 35 3] 16.9305 [1.000] 17.0315 [1.000] 17.1855 [1.000] 18.3675 [0.000] 23.2729 [0.000] -[kpt 9 35 4] 25.9702 [0.000] 31.8504 [0.000] 33.8371 [0.000] 35.1826 [0.000] +[kpt 9 30 0] -69.9441 [1.000] -69.8761 [1.000] -36.1281 [1.000] -35.9923 [1.000] -35.9824 [1.000] +[kpt 9 30 1] -35.9242 [1.000] -35.8447 [1.000] -35.7753 [1.000] 11.9285 [1.000] 13.9390 [1.000] +[kpt 9 30 2] 14.4780 [1.000] 15.2445 [1.000] 15.6846 [1.000] 16.1909 [1.000] 16.8181 [1.000] +[kpt 9 30 3] 16.9305 [1.000] 17.0315 [1.000] 17.1856 [1.000] 18.3675 [0.000] 23.2729 [0.000] +[kpt 9 30 4] 25.9702 [0.000] 31.8504 [0.000] 33.8371 [0.000] 35.1826 [0.000] ------------ SPIN DOWN -------------- -[kpt 9 35 0] -67.0463 [1.000] -66.9715 [1.000] -33.3344 [1.000] -33.1804 [1.000] -33.1724 [1.000] -[kpt 9 35 1] -33.1054 [1.000] -33.0159 [1.000] -32.9393 [1.000] 12.1819 [1.000] 15.6602 [1.000] -[kpt 9 35 2] 16.1894 [1.000] 17.2428 [1.000] 17.5710 [1.000] 18.2385 [0.000] 18.9968 [0.000] -[kpt 9 35 3] 19.3017 [0.000] 19.5827 [0.000] 20.0026 [0.000] 20.8456 [0.000] 24.3299 [0.000] -[kpt 9 35 4] 27.1492 [0.000] 32.4556 [0.000] 34.5344 [0.000] 35.8554 [0.000] +[kpt 9 30 0] -67.0464 [1.000] -66.9715 [1.000] -33.3344 [1.000] -33.1805 [1.000] -33.1725 [1.000] +[kpt 9 30 1] -33.1054 [1.000] -33.0160 [1.000] -32.9394 [1.000] 12.1819 [1.000] 15.6602 [1.000] +[kpt 9 30 2] 16.1894 [1.000] 17.2428 [1.000] 17.5710 [1.000] 18.2385 [0.000] 18.9968 [0.000] +[kpt 9 30 3] 19.3016 [0.000] 19.5827 [0.000] 20.0026 [0.000] 20.8455 [0.000] 24.3299 [0.000] +[kpt 9 30 4] 27.1492 [0.000] 32.4556 [0.000] 34.5343 [0.000] 35.8555 [0.000] @@ -8075,19 +7129,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 10 35 0] -69.9266 [1.000] -69.8898 [1.000] -36.1364 [1.000] -36.0579 [1.000] -35.9567 [1.000] -[kpt 10 35 1] -35.8768 [1.000] -35.8682 [1.000] -35.7875 [1.000] 12.8306 [1.000] 13.8532 [1.000] -[kpt 10 35 2] 15.0704 [1.000] 15.1327 [1.000] 15.6151 [1.000] 15.7927 [1.000] 16.7183 [1.000] -[kpt 10 35 3] 16.9152 [1.000] 17.4532 [1.000] 17.5401 [1.000] 18.2856 [0.000] 20.9433 [0.000] -[kpt 10 35 4] 26.9090 [0.000] 31.1228 [0.000] 33.7605 [0.000] 35.6144 [0.000] +[kpt 10 30 0] -69.9266 [1.000] -69.8898 [1.000] -36.1365 [1.000] -36.0579 [1.000] -35.9567 [1.000] +[kpt 10 30 1] -35.8768 [1.000] -35.8683 [1.000] -35.7875 [1.000] 12.8306 [1.000] 13.8532 [1.000] +[kpt 10 30 2] 15.0705 [1.000] 15.1327 [1.000] 15.6151 [1.000] 15.7927 [1.000] 16.7183 [1.000] +[kpt 10 30 3] 16.9152 [1.000] 17.4532 [1.000] 17.5401 [1.000] 18.2855 [0.000] 20.9433 [0.000] +[kpt 10 30 4] 26.9090 [0.000] 31.1228 [0.000] 33.7605 [0.000] 35.6144 [0.000] ------------ SPIN DOWN -------------- -[kpt 10 35 0] -67.0271 [1.000] -66.9866 [1.000] -33.3446 [1.000] -33.2574 [1.000] -33.1406 [1.000] -[kpt 10 35 1] -33.0516 [1.000] -33.0432 [1.000] -32.9530 [1.000] 13.3306 [1.000] 15.2963 [1.000] -[kpt 10 35 2] 16.7625 [1.000] 17.0956 [1.000] 17.4553 [1.000] 17.5970 [1.000] 19.0394 [0.000] -[kpt 10 35 3] 19.4439 [0.000] 19.8795 [0.000] 20.2214 [0.000] 20.7456 [0.000] 22.4005 [0.000] -[kpt 10 35 4] 28.0833 [0.000] 32.0066 [0.000] 34.4103 [0.000] 36.0973 [0.000] +[kpt 10 30 0] -67.0272 [1.000] -66.9866 [1.000] -33.3447 [1.000] -33.2575 [1.000] -33.1407 [1.000] +[kpt 10 30 1] -33.0516 [1.000] -33.0432 [1.000] -32.9531 [1.000] 13.3306 [1.000] 15.2963 [1.000] +[kpt 10 30 2] 16.7625 [1.000] 17.0956 [1.000] 17.4553 [1.000] 17.5969 [1.000] 19.0394 [0.000] +[kpt 10 30 3] 19.4439 [0.000] 19.8795 [0.000] 20.2214 [0.000] 20.7456 [0.000] 22.4005 [0.000] +[kpt 10 30 4] 28.0833 [0.000] 32.0066 [0.000] 34.4103 [0.000] 36.0973 [0.000] @@ -8097,19 +7151,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 11 35 0] -69.9075 [1.000] -69.9074 [1.000] -36.1128 [1.000] -36.1127 [1.000] -35.9160 [1.000] -[kpt 11 35 1] -35.9160 [1.000] -35.8205 [1.000] -35.8205 [1.000] 13.4997 [1.000] 13.4997 [1.000] -[kpt 11 35 2] 15.2511 [1.000] 15.2511 [1.000] 15.5820 [1.000] 15.5821 [1.000] 16.8594 [1.000] -[kpt 11 35 3] 16.8594 [1.000] 17.9823 [1.000] 17.9823 [1.000] 18.6755 [0.000] 18.6757 [0.000] -[kpt 11 35 4] 28.7935 [0.000] 28.7936 [0.000] 36.1796 [0.000] 36.4085 [0.000] +[kpt 11 30 0] -69.9075 [1.000] -69.9075 [1.000] -36.1128 [1.000] -36.1128 [1.000] -35.9160 [1.000] +[kpt 11 30 1] -35.9160 [1.000] -35.8206 [1.000] -35.8206 [1.000] 13.4997 [1.000] 13.4997 [1.000] +[kpt 11 30 2] 15.2511 [1.000] 15.2511 [1.000] 15.5820 [1.000] 15.5821 [1.000] 16.8595 [1.000] +[kpt 11 30 3] 16.8595 [1.000] 17.9823 [1.000] 17.9823 [1.000] 18.6756 [0.000] 18.6757 [0.000] +[kpt 11 30 4] 28.7935 [0.000] 28.7935 [0.000] 36.1796 [0.000] 36.4085 [0.000] ------------ SPIN DOWN -------------- -[kpt 11 35 0] -67.0060 [1.000] -67.0060 [1.000] -33.3187 [1.000] -33.3187 [1.000] -33.0952 [1.000] -[kpt 11 35 1] -33.0952 [1.000] -32.9900 [1.000] -32.9900 [1.000] 14.4753 [1.000] 14.4753 [1.000] -[kpt 11 35 2] 17.2060 [1.000] 17.2060 [1.000] 17.2452 [1.000] 17.2452 [1.000] 19.2746 [0.000] -[kpt 11 35 3] 19.2746 [0.000] 20.3891 [0.000] 20.3891 [0.000] 20.8399 [0.000] 20.8400 [0.000] -[kpt 11 35 4] 29.8422 [0.000] 29.8423 [0.000] 36.6899 [0.000] 36.8615 [0.000] +[kpt 11 30 0] -67.0060 [1.000] -67.0060 [1.000] -33.3188 [1.000] -33.3188 [1.000] -33.0953 [1.000] +[kpt 11 30 1] -33.0953 [1.000] -32.9901 [1.000] -32.9900 [1.000] 14.4753 [1.000] 14.4753 [1.000] +[kpt 11 30 2] 17.2059 [1.000] 17.2060 [1.000] 17.2452 [1.000] 17.2452 [1.000] 19.2746 [0.000] +[kpt 11 30 3] 19.2746 [0.000] 20.3891 [0.000] 20.3891 [0.000] 20.8399 [0.000] 20.8400 [0.000] +[kpt 11 30 4] 29.8422 [0.000] 29.8423 [0.000] 36.6899 [0.000] 36.8620 [0.000] @@ -8119,19 +7173,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.000000 0.375000 0 ------------- SPIN UP --------------- -[kpt 12 35 0] -69.9163 [1.000] -69.8964 [1.000] -36.1684 [1.000] -36.1261 [1.000] -35.9365 [1.000] -[kpt 12 35 1] -35.8932 [1.000] -35.8190 [1.000] -35.7752 [1.000] 13.1077 [1.000] 13.5491 [1.000] -[kpt 12 35 2] 14.8721 [1.000] 15.1180 [1.000] 15.8822 [1.000] 16.7313 [1.000] 16.8758 [1.000] -[kpt 12 35 3] 17.1975 [1.000] 17.2662 [1.000] 18.0388 [1.000] 18.4639 [0.000] 20.5148 [0.000] -[kpt 12 35 4] 25.5483 [0.000] 28.4220 [0.000] 35.3219 [0.000] 35.8207 [0.000] +[kpt 12 30 0] -69.9163 [1.000] -69.8964 [1.000] -36.1684 [1.000] -36.1261 [1.000] -35.9365 [1.000] +[kpt 12 30 1] -35.8932 [1.000] -35.8191 [1.000] -35.7752 [1.000] 13.1077 [1.000] 13.5491 [1.000] +[kpt 12 30 2] 14.8721 [1.000] 15.1180 [1.000] 15.8822 [1.000] 16.7313 [1.000] 16.8758 [1.000] +[kpt 12 30 3] 17.1975 [1.000] 17.2662 [1.000] 18.0388 [1.000] 18.4639 [0.000] 20.5148 [0.000] +[kpt 12 30 4] 25.5483 [0.000] 28.4220 [0.000] 35.3219 [0.000] 35.8206 [0.000] ------------ SPIN DOWN -------------- -[kpt 12 35 0] -67.0157 [1.000] -66.9937 [1.000] -33.3810 [1.000] -33.3341 [1.000] -33.1179 [1.000] -[kpt 12 35 1] -33.0697 [1.000] -32.9884 [1.000] -32.9394 [1.000] 14.0208 [1.000] 14.9801 [1.000] -[kpt 12 35 2] 16.7934 [1.000] 17.0466 [1.000] 17.4716 [1.000] 17.7551 [1.000] 19.3632 [0.000] -[kpt 12 35 3] 19.7340 [0.000] 20.1174 [0.000] 20.4559 [0.000] 20.9559 [0.000] 21.8433 [0.000] -[kpt 12 35 4] 26.9930 [0.000] 29.5235 [0.000] 35.9613 [0.000] 36.0913 [0.000] +[kpt 12 30 0] -67.0158 [1.000] -66.9938 [1.000] -33.3811 [1.000] -33.3341 [1.000] -33.1180 [1.000] +[kpt 12 30 1] -33.0698 [1.000] -32.9884 [1.000] -32.9395 [1.000] 14.0208 [1.000] 14.9801 [1.000] +[kpt 12 30 2] 16.7934 [1.000] 17.0466 [1.000] 17.4716 [1.000] 17.7551 [1.000] 19.3632 [0.000] +[kpt 12 30 3] 19.7340 [0.000] 20.1174 [0.000] 20.4559 [0.000] 20.9559 [0.000] 21.8433 [0.000] +[kpt 12 30 4] 26.9929 [0.000] 29.5235 [0.000] 35.9613 [0.000] 36.0913 [0.000] @@ -8141,19 +7195,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.000000 0.375000 0 ------------- SPIN UP --------------- -[kpt 13 35 0] -69.9056 [1.000] -69.9055 [1.000] -36.1657 [1.000] -36.1656 [1.000] -35.9141 [1.000] -[kpt 13 35 1] -35.9140 [1.000] -35.7867 [1.000] -35.7866 [1.000] 13.2965 [1.000] 13.2966 [1.000] -[kpt 13 35 2] 14.8610 [1.000] 14.8610 [1.000] 16.5966 [1.000] 16.5967 [1.000] 17.0909 [1.000] -[kpt 13 35 3] 17.0909 [1.000] 18.3683 [0.000] 18.3683 [0.000] 18.7577 [0.000] 18.7578 [0.000] -[kpt 13 35 4] 26.4038 [0.000] 26.4038 [0.000] 36.2677 [0.000] 36.2677 [0.000] +[kpt 13 30 0] -69.9056 [1.000] -69.9056 [1.000] -36.1657 [1.000] -36.1657 [1.000] -35.9141 [1.000] +[kpt 13 30 1] -35.9141 [1.000] -35.7867 [1.000] -35.7867 [1.000] 13.2966 [1.000] 13.2966 [1.000] +[kpt 13 30 2] 14.8610 [1.000] 14.8610 [1.000] 16.5966 [1.000] 16.5967 [1.000] 17.0909 [1.000] +[kpt 13 30 3] 17.0909 [1.000] 18.3683 [0.000] 18.3683 [0.000] 18.7577 [0.000] 18.7578 [0.000] +[kpt 13 30 4] 26.4038 [0.000] 26.4038 [0.000] 36.2677 [0.000] 36.2677 [0.000] ------------ SPIN DOWN -------------- -[kpt 13 35 0] -67.0038 [1.000] -67.0038 [1.000] -33.3784 [1.000] -33.3783 [1.000] -33.0929 [1.000] -[kpt 13 35 1] -33.0929 [1.000] -32.9523 [1.000] -32.9523 [1.000] 14.5548 [1.000] 14.5548 [1.000] -[kpt 13 35 2] 16.7694 [1.000] 16.7695 [1.000] 17.9993 [1.000] 17.9993 [1.000] 19.6686 [0.000] -[kpt 13 35 3] 19.6686 [0.000] 20.5905 [0.000] 20.5906 [0.000] 20.8417 [0.000] 20.8417 [0.000] -[kpt 13 35 4] 27.7408 [0.000] 27.7408 [0.000] 36.3547 [0.000] 36.3547 [0.000] +[kpt 13 30 0] -67.0039 [1.000] -67.0039 [1.000] -33.3784 [1.000] -33.3784 [1.000] -33.0929 [1.000] +[kpt 13 30 1] -33.0929 [1.000] -32.9523 [1.000] -32.9523 [1.000] 14.5548 [1.000] 14.5548 [1.000] +[kpt 13 30 2] 16.7694 [1.000] 16.7695 [1.000] 17.9993 [1.000] 17.9993 [1.000] 19.6686 [0.000] +[kpt 13 30 3] 19.6686 [0.000] 20.5905 [0.000] 20.5906 [0.000] 20.8417 [0.000] 20.8417 [0.000] +[kpt 13 30 4] 27.7407 [0.000] 27.7408 [0.000] 36.3547 [0.000] 36.3547 [0.000] @@ -8163,19 +7217,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.000000 0.500000 0 ------------- SPIN UP --------------- -[kpt 14 35 0] -69.9048 [1.000] -69.9048 [1.000] -36.1850 [1.000] -36.1850 [1.000] -35.9132 [1.000] -[kpt 14 35 1] -35.9132 [1.000] -35.7751 [1.000] -35.7751 [1.000] 13.2033 [1.000] 13.2033 [1.000] -[kpt 14 35 2] 14.7232 [1.000] 14.7232 [1.000] 17.1523 [1.000] 17.1523 [1.000] 17.3081 [1.000] -[kpt 14 35 3] 17.3081 [1.000] 18.5042 [0.000] 18.5042 [0.000] 18.6226 [0.000] 18.6226 [0.000] -[kpt 14 35 4] 25.4577 [0.000] 25.4577 [0.000] 36.1959 [0.000] 36.1959 [0.000] +[kpt 14 30 0] -69.9048 [1.000] -69.9048 [1.000] -36.1851 [1.000] -36.1851 [1.000] -35.9133 [1.000] +[kpt 14 30 1] -35.9133 [1.000] -35.7751 [1.000] -35.7751 [1.000] 13.2033 [1.000] 13.2033 [1.000] +[kpt 14 30 2] 14.7232 [1.000] 14.7232 [1.000] 17.1523 [1.000] 17.1524 [1.000] 17.3081 [1.000] +[kpt 14 30 3] 17.3082 [1.000] 18.5042 [0.000] 18.5042 [0.000] 18.6226 [0.000] 18.6226 [0.000] +[kpt 14 30 4] 25.4577 [0.000] 25.4577 [0.000] 36.1959 [0.000] 36.1959 [0.000] ------------ SPIN DOWN -------------- -[kpt 14 35 0] -67.0030 [1.000] -67.0029 [1.000] -33.4002 [1.000] -33.4002 [1.000] -33.0919 [1.000] -[kpt 14 35 1] -33.0919 [1.000] -32.9394 [1.000] -32.9394 [1.000] 14.5400 [1.000] 14.5400 [1.000] -[kpt 14 35 2] 16.6155 [1.000] 16.6155 [1.000] 18.7131 [0.000] 18.7131 [0.000] 19.8010 [0.000] -[kpt 14 35 3] 19.8010 [0.000] 20.1796 [0.000] 20.1796 [0.000] 21.0021 [0.000] 21.0021 [0.000] -[kpt 14 35 4] 26.9766 [0.000] 26.9766 [0.000] 36.1950 [0.000] 36.1950 [0.000] +[kpt 14 30 0] -67.0030 [1.000] -67.0030 [1.000] -33.4003 [1.000] -33.4003 [1.000] -33.0920 [1.000] +[kpt 14 30 1] -33.0920 [1.000] -32.9395 [1.000] -32.9394 [1.000] 14.5400 [1.000] 14.5400 [1.000] +[kpt 14 30 2] 16.6155 [1.000] 16.6155 [1.000] 18.7131 [0.000] 18.7131 [0.000] 19.8010 [0.000] +[kpt 14 30 3] 19.8010 [0.000] 20.1796 [0.000] 20.1796 [0.000] 21.0021 [0.000] 21.0021 [0.000] +[kpt 14 30 4] 26.9766 [0.000] 26.9766 [0.000] 36.1950 [0.000] 36.1950 [0.000] @@ -8185,19 +7239,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 15 35 0] -69.9665 [1.000] -69.8593 [1.000] -36.0750 [1.000] -36.0750 [1.000] -35.9924 [1.000] -[kpt 15 35 1] -35.8712 [1.000] -35.7867 [1.000] -35.7867 [1.000] 10.6072 [1.000] 13.7289 [1.000] -[kpt 15 35 2] 13.7289 [1.000] 15.5996 [1.000] 15.5996 [1.000] 16.4093 [1.000] 16.9856 [1.000] -[kpt 15 35 3] 17.0464 [1.000] 17.0464 [1.000] 18.0124 [1.000] 18.0124 [1.000] 26.6989 [0.000] -[kpt 15 35 4] 26.6989 [0.000] 27.8035 [0.000] 36.2992 [0.000] 36.2992 [0.000] +[kpt 15 30 0] -69.9665 [1.000] -69.8593 [1.000] -36.0750 [1.000] -36.0750 [1.000] -35.9924 [1.000] +[kpt 15 30 1] -35.8712 [1.000] -35.7867 [1.000] -35.7867 [1.000] 10.6072 [1.000] 13.7289 [1.000] +[kpt 15 30 2] 13.7289 [1.000] 15.5996 [1.000] 15.5996 [1.000] 16.4093 [1.000] 16.9855 [1.000] +[kpt 15 30 3] 17.0464 [1.000] 17.0464 [1.000] 18.0124 [1.000] 18.0124 [1.000] 26.6988 [0.000] +[kpt 15 30 4] 26.6988 [0.000] 27.8035 [0.000] 36.2992 [0.000] 36.2992 [0.000] ------------ SPIN DOWN -------------- -[kpt 15 35 0] -67.0712 [1.000] -66.9531 [1.000] -33.2735 [1.000] -33.2735 [1.000] -33.1808 [1.000] -[kpt 15 35 1] -33.0470 [1.000] -32.9517 [1.000] -32.9517 [1.000] 10.7683 [1.000] 15.5377 [1.000] -[kpt 15 35 2] 15.5377 [1.000] 17.6682 [1.000] 17.6682 [1.000] 18.5907 [0.000] 19.1044 [0.000] -[kpt 15 35 3] 19.8122 [0.000] 19.8122 [0.000] 20.3926 [0.000] 20.3926 [0.000] 27.4605 [0.000] -[kpt 15 35 4] 27.4605 [0.000] 28.4657 [0.000] 36.9926 [0.000] 36.9926 [0.000] +[kpt 15 30 0] -67.0712 [1.000] -66.9532 [1.000] -33.2736 [1.000] -33.2736 [1.000] -33.1809 [1.000] +[kpt 15 30 1] -33.0470 [1.000] -32.9518 [1.000] -32.9518 [1.000] 10.7683 [1.000] 15.5377 [1.000] +[kpt 15 30 2] 15.5377 [1.000] 17.6682 [1.000] 17.6682 [1.000] 18.5907 [0.000] 19.1044 [0.000] +[kpt 15 30 3] 19.8122 [0.000] 19.8122 [0.000] 20.3926 [0.000] 20.3926 [0.000] 27.4605 [0.000] +[kpt 15 30 4] 27.4605 [0.000] 28.4657 [0.000] 36.9926 [0.000] 36.9926 [0.000] @@ -8207,19 +7261,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 16 35 0] -69.9521 [1.000] -69.8700 [1.000] -36.0955 [1.000] -36.0396 [1.000] -35.9444 [1.000] -[kpt 16 35 1] -35.9367 [1.000] -35.8189 [1.000] -35.7900 [1.000] 11.4635 [1.000] 14.0480 [1.000] -[kpt 16 35 2] 14.0571 [1.000] 15.4532 [1.000] 15.4997 [1.000] 16.3218 [1.000] 16.8211 [1.000] -[kpt 16 35 3] 16.8555 [1.000] 17.2299 [1.000] 17.4422 [1.000] 18.0633 [1.000] 23.6946 [0.000] -[kpt 16 35 4] 28.0480 [0.000] 28.7518 [0.000] 36.5016 [0.000] 36.8665 [0.000] +[kpt 16 30 0] -69.9522 [1.000] -69.8701 [1.000] -36.0955 [1.000] -36.0397 [1.000] -35.9444 [1.000] +[kpt 16 30 1] -35.9367 [1.000] -35.8190 [1.000] -35.7900 [1.000] 11.4635 [1.000] 14.0481 [1.000] +[kpt 16 30 2] 14.0571 [1.000] 15.4532 [1.000] 15.4997 [1.000] 16.3218 [1.000] 16.8211 [1.000] +[kpt 16 30 3] 16.8555 [1.000] 17.2300 [1.000] 17.4422 [1.000] 18.0633 [1.000] 23.6946 [0.000] +[kpt 16 30 4] 28.0480 [0.000] 28.7518 [0.000] 36.5016 [0.000] 36.8665 [0.000] ------------ SPIN DOWN -------------- -[kpt 16 35 0] -67.0553 [1.000] -66.9649 [1.000] -33.2974 [1.000] -33.2340 [1.000] -33.1274 [1.000] -[kpt 16 35 1] -33.1208 [1.000] -32.9876 [1.000] -32.9555 [1.000] 11.6557 [1.000] 15.7248 [1.000] -[kpt 16 35 2] 15.9139 [1.000] 17.4673 [1.000] 17.5279 [1.000] 18.3315 [0.000] 19.0692 [0.000] -[kpt 16 35 3] 19.4845 [0.000] 19.7039 [0.000] 20.0417 [0.000] 20.4695 [0.000] 24.7956 [0.000] -[kpt 16 35 4] 28.9415 [0.000] 29.4938 [0.000] 36.9595 [0.000] 37.4854 [0.000] +[kpt 16 30 0] -67.0554 [1.000] -66.9650 [1.000] -33.2974 [1.000] -33.2341 [1.000] -33.1274 [1.000] +[kpt 16 30 1] -33.1209 [1.000] -32.9877 [1.000] -32.9556 [1.000] 11.6557 [1.000] 15.7249 [1.000] +[kpt 16 30 2] 15.9139 [1.000] 17.4673 [1.000] 17.5279 [1.000] 18.3315 [0.000] 19.0692 [0.000] +[kpt 16 30 3] 19.4845 [0.000] 19.7039 [0.000] 20.0417 [0.000] 20.4695 [0.000] 24.7956 [0.000] +[kpt 16 30 4] 28.9415 [0.000] 29.4938 [0.000] 36.9595 [0.000] 37.4854 [0.000] @@ -8229,19 +7283,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 17 35 0] -69.9315 [1.000] -69.8871 [1.000] -36.0933 [1.000] -36.0067 [1.000] -35.9875 [1.000] -[kpt 17 35 1] -35.8952 [1.000] -35.8680 [1.000] -35.8124 [1.000] 12.6416 [1.000] 14.1762 [1.000] -[kpt 17 35 2] 14.5071 [1.000] 15.3249 [1.000] 15.5207 [1.000] 15.8985 [1.000] 16.5835 [1.000] -[kpt 17 35 3] 16.8921 [1.000] 17.2735 [1.000] 17.6422 [1.000] 17.8555 [1.000] 20.8302 [0.000] -[kpt 17 35 4] 29.8448 [0.000] 30.4289 [0.000] 34.0565 [0.000] 35.0365 [0.000] +[kpt 17 30 0] -69.9315 [1.000] -69.8871 [1.000] -36.0934 [1.000] -36.0068 [1.000] -35.9875 [1.000] +[kpt 17 30 1] -35.8952 [1.000] -35.8681 [1.000] -35.8125 [1.000] 12.6416 [1.000] 14.1762 [1.000] +[kpt 17 30 2] 14.5071 [1.000] 15.3250 [1.000] 15.5207 [1.000] 15.8985 [1.000] 16.5835 [1.000] +[kpt 17 30 3] 16.8921 [1.000] 17.2735 [1.000] 17.6422 [1.000] 17.8555 [1.000] 20.8302 [0.000] +[kpt 17 30 4] 29.8448 [0.000] 30.4289 [0.000] 34.0565 [0.000] 35.0365 [0.000] ------------ SPIN DOWN -------------- -[kpt 17 35 0] -67.0325 [1.000] -66.9836 [1.000] -33.2960 [1.000] -33.1997 [1.000] -33.1757 [1.000] -[kpt 17 35 1] -33.0727 [1.000] -33.0423 [1.000] -32.9806 [1.000] 12.9646 [1.000] 15.4251 [1.000] -[kpt 17 35 2] 16.4482 [1.000] 17.3248 [1.000] 17.4638 [1.000] 17.8980 [1.000] 19.0814 [0.000] -[kpt 17 35 3] 19.1204 [0.000] 19.6015 [0.000] 20.2627 [0.000] 20.3378 [0.000] 22.4408 [0.000] -[kpt 17 35 4] 30.7815 [0.000] 31.1888 [0.000] 34.7367 [0.000] 35.6549 [0.000] +[kpt 17 30 0] -67.0326 [1.000] -66.9837 [1.000] -33.2961 [1.000] -33.1998 [1.000] -33.1758 [1.000] +[kpt 17 30 1] -33.0727 [1.000] -33.0424 [1.000] -32.9807 [1.000] 12.9646 [1.000] 15.4252 [1.000] +[kpt 17 30 2] 16.4482 [1.000] 17.3248 [1.000] 17.4638 [1.000] 17.8980 [1.000] 19.0814 [0.000] +[kpt 17 30 3] 19.1204 [0.000] 19.6015 [0.000] 20.2627 [0.000] 20.3378 [0.000] 22.4408 [0.000] +[kpt 17 30 4] 30.7815 [0.000] 31.1888 [0.000] 34.7367 [0.000] 35.6549 [0.000] @@ -8251,19 +7305,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 18]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 18 35 0] -69.9086 [1.000] -69.9085 [1.000] -36.0629 [1.000] -36.0629 [1.000] -35.9271 [1.000] -[kpt 18 35 1] -35.9271 [1.000] -35.8494 [1.000] -35.8493 [1.000] 13.6810 [1.000] 13.6810 [1.000] -[kpt 18 35 2] 14.9851 [1.000] 14.9851 [1.000] 15.7329 [1.000] 15.7329 [1.000] 16.5723 [1.000] -[kpt 18 35 3] 16.5723 [1.000] 17.5421 [1.000] 17.5421 [1.000] 18.7539 [0.000] 18.7540 [0.000] -[kpt 18 35 4] 31.8623 [0.000] 31.8624 [0.000] 32.5391 [0.000] 32.5392 [0.000] +[kpt 18 30 0] -69.9086 [1.000] -69.9086 [1.000] -36.0630 [1.000] -36.0629 [1.000] -35.9272 [1.000] +[kpt 18 30 1] -35.9272 [1.000] -35.8494 [1.000] -35.8494 [1.000] 13.6810 [1.000] 13.6810 [1.000] +[kpt 18 30 2] 14.9851 [1.000] 14.9851 [1.000] 15.7329 [1.000] 15.7329 [1.000] 16.5723 [1.000] +[kpt 18 30 3] 16.5723 [1.000] 17.5421 [1.000] 17.5421 [1.000] 18.7539 [0.000] 18.7540 [0.000] +[kpt 18 30 4] 31.8623 [0.000] 31.8623 [0.000] 32.5391 [0.000] 32.5391 [0.000] ------------ SPIN DOWN -------------- -[kpt 18 35 0] -67.0072 [1.000] -67.0072 [1.000] -33.2627 [1.000] -33.2626 [1.000] -33.1083 [1.000] -[kpt 18 35 1] -33.1083 [1.000] -33.0217 [1.000] -33.0217 [1.000] 14.3792 [1.000] 14.3792 [1.000] -[kpt 18 35 2] 16.9766 [1.000] 16.9766 [1.000] 17.6607 [1.000] 17.6607 [1.000] 18.8871 [0.000] -[kpt 18 35 3] 18.8871 [0.000] 19.9953 [0.000] 19.9953 [0.000] 20.9822 [0.000] 20.9823 [0.000] -[kpt 18 35 4] 32.7211 [0.000] 32.7212 [0.000] 33.2511 [0.000] 33.2511 [0.000] +[kpt 18 30 0] -67.0073 [1.000] -67.0073 [1.000] -33.2627 [1.000] -33.2627 [1.000] -33.1083 [1.000] +[kpt 18 30 1] -33.1083 [1.000] -33.0218 [1.000] -33.0218 [1.000] 14.3792 [1.000] 14.3792 [1.000] +[kpt 18 30 2] 16.9766 [1.000] 16.9766 [1.000] 17.6607 [1.000] 17.6607 [1.000] 18.8871 [0.000] +[kpt 18 30 3] 18.8871 [0.000] 19.9953 [0.000] 19.9953 [0.000] 20.9822 [0.000] 20.9823 [0.000] +[kpt 18 30 4] 32.7211 [0.000] 32.7212 [0.000] 33.2511 [0.000] 33.2511 [0.000] @@ -8273,19 +7327,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 19]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 19 35 0] -69.9407 [1.000] -69.8778 [1.000] -36.1140 [1.000] -36.0262 [1.000] -36.0012 [1.000] -[kpt 19 35 1] -35.8950 [1.000] -35.8374 [1.000] -35.7881 [1.000] 12.2066 [1.000] 14.1357 [1.000] -[kpt 19 35 2] 14.5174 [1.000] 15.1853 [1.000] 15.3991 [1.000] 15.6981 [1.000] 16.9777 [1.000] -[kpt 19 35 3] 17.1715 [1.000] 17.2083 [1.000] 17.4395 [1.000] 18.0908 [0.997] 23.8333 [0.000] -[kpt 19 35 4] 26.0487 [0.000] 29.4424 [0.000] 33.9813 [0.000] 36.9671 [0.000] +[kpt 19 30 0] -69.9407 [1.000] -69.8779 [1.000] -36.1140 [1.000] -36.0263 [1.000] -36.0013 [1.000] +[kpt 19 30 1] -35.8950 [1.000] -35.8375 [1.000] -35.7881 [1.000] 12.2065 [1.000] 14.1357 [1.000] +[kpt 19 30 2] 14.5174 [1.000] 15.1853 [1.000] 15.3991 [1.000] 15.6981 [1.000] 16.9777 [1.000] +[kpt 19 30 3] 17.1716 [1.000] 17.2083 [1.000] 17.4395 [1.000] 18.0908 [0.997] 23.8333 [0.000] +[kpt 19 30 4] 26.0487 [0.000] 29.4424 [0.000] 33.9813 [0.000] 36.9671 [0.000] ------------ SPIN DOWN -------------- -[kpt 19 35 0] -67.0426 [1.000] -66.9734 [1.000] -33.3186 [1.000] -33.2193 [1.000] -33.1934 [1.000] -[kpt 19 35 1] -33.0723 [1.000] -33.0082 [1.000] -32.9536 [1.000] 12.4640 [1.000] 15.8671 [1.000] -[kpt 19 35 2] 16.2296 [1.000] 17.1567 [1.000] 17.3119 [1.000] 17.6238 [1.000] 19.4952 [0.000] -[kpt 19 35 3] 19.6540 [0.000] 19.6883 [0.000] 19.9766 [0.000] 20.5133 [0.000] 24.9535 [0.000] -[kpt 19 35 4] 27.2046 [0.000] 30.2289 [0.000] 34.6459 [0.000] 37.3121 [0.000] +[kpt 19 30 0] -67.0427 [1.000] -66.9735 [1.000] -33.3187 [1.000] -33.2193 [1.000] -33.1935 [1.000] +[kpt 19 30 1] -33.0724 [1.000] -33.0083 [1.000] -32.9536 [1.000] 12.4640 [1.000] 15.8671 [1.000] +[kpt 19 30 2] 16.2297 [1.000] 17.1567 [1.000] 17.3119 [1.000] 17.6238 [1.000] 19.4951 [0.000] +[kpt 19 30 3] 19.6540 [0.000] 19.6883 [0.000] 19.9766 [0.000] 20.5132 [0.000] 24.9535 [0.000] +[kpt 19 30 4] 27.2046 [0.000] 30.2289 [0.000] 34.6459 [0.000] 37.3121 [0.000] @@ -8295,19 +7349,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 20]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 20 35 0] -69.9244 [1.000] -69.8904 [1.000] -36.1262 [1.000] -36.0655 [1.000] -35.9822 [1.000] -[kpt 20 35 1] -35.8776 [1.000] -35.8514 [1.000] -35.7957 [1.000] 13.0858 [1.000] 14.0601 [1.000] -[kpt 20 35 2] 14.9363 [1.000] 15.0513 [1.000] 15.4470 [1.000] 15.5048 [1.000] 16.9131 [1.000] -[kpt 20 35 3] 16.9303 [1.000] 17.3484 [1.000] 17.9989 [1.000] 18.1468 [0.855] 21.5010 [0.000] -[kpt 20 35 4] 27.0503 [0.000] 30.9109 [0.000] 31.2869 [0.000] 35.0474 [0.000] +[kpt 20 30 0] -69.9245 [1.000] -69.8905 [1.000] -36.1262 [1.000] -36.0656 [1.000] -35.9823 [1.000] +[kpt 20 30 1] -35.8776 [1.000] -35.8514 [1.000] -35.7957 [1.000] 13.0857 [1.000] 14.0601 [1.000] +[kpt 20 30 2] 14.9363 [1.000] 15.0513 [1.000] 15.4470 [1.000] 15.5048 [1.000] 16.9131 [1.000] +[kpt 20 30 3] 16.9303 [1.000] 17.3484 [1.000] 17.9989 [1.000] 18.1468 [0.855] 21.5010 [0.000] +[kpt 20 30 4] 27.0503 [0.000] 30.9109 [0.000] 31.2869 [0.000] 35.0474 [0.000] ------------ SPIN DOWN -------------- -[kpt 20 35 0] -67.0247 [1.000] -66.9872 [1.000] -33.3331 [1.000] -33.2658 [1.000] -33.1700 [1.000] -[kpt 20 35 1] -33.0530 [1.000] -33.0239 [1.000] -32.9621 [1.000] 13.5921 [1.000] 15.5130 [1.000] -[kpt 20 35 2] 16.6417 [1.000] 16.9756 [1.000] 17.2136 [1.000] 17.3402 [1.000] 19.3034 [0.000] -[kpt 20 35 3] 19.5168 [0.000] 20.1147 [0.000] 20.4048 [0.000] 20.4478 [0.000] 22.9970 [0.000] -[kpt 20 35 4] 28.1862 [0.000] 31.6661 [0.000] 32.1349 [0.000] 35.5602 [0.000] +[kpt 20 30 0] -67.0248 [1.000] -66.9873 [1.000] -33.3332 [1.000] -33.2659 [1.000] -33.1700 [1.000] +[kpt 20 30 1] -33.0530 [1.000] -33.0240 [1.000] -32.9622 [1.000] 13.5921 [1.000] 15.5130 [1.000] +[kpt 20 30 2] 16.6417 [1.000] 16.9756 [1.000] 17.2136 [1.000] 17.3402 [1.000] 19.3034 [0.000] +[kpt 20 30 3] 19.5168 [0.000] 20.1147 [0.000] 20.4048 [0.000] 20.4478 [0.000] 22.9970 [0.000] +[kpt 20 30 4] 28.1862 [0.000] 31.6661 [0.000] 32.1349 [0.000] 35.5602 [0.000] @@ -8317,19 +7371,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 21]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 21 35 0] -69.9067 [1.000] -69.9067 [1.000] -36.1106 [1.000] -36.1106 [1.000] -35.9289 [1.000] -[kpt 21 35 1] -35.9289 [1.000] -35.8173 [1.000] -35.8173 [1.000] 13.7084 [1.000] 13.7085 [1.000] -[kpt 21 35 2] 15.0130 [1.000] 15.0130 [1.000] 15.5943 [1.000] 15.5944 [1.000] 16.8842 [1.000] -[kpt 21 35 3] 16.8842 [1.000] 17.6746 [1.000] 17.6746 [1.000] 19.3631 [0.000] 19.3631 [0.000] -[kpt 21 35 4] 28.9526 [0.000] 28.9527 [0.000] 32.8107 [0.000] 32.8107 [0.000] +[kpt 21 30 0] -69.9067 [1.000] -69.9067 [1.000] -36.1106 [1.000] -36.1106 [1.000] -35.9289 [1.000] +[kpt 21 30 1] -35.9289 [1.000] -35.8174 [1.000] -35.8174 [1.000] 13.7084 [1.000] 13.7085 [1.000] +[kpt 21 30 2] 15.0130 [1.000] 15.0130 [1.000] 15.5943 [1.000] 15.5944 [1.000] 16.8842 [1.000] +[kpt 21 30 3] 16.8842 [1.000] 17.6746 [1.000] 17.6746 [1.000] 19.3631 [0.000] 19.3631 [0.000] +[kpt 21 30 4] 28.9526 [0.000] 28.9527 [0.000] 32.8107 [0.000] 32.8107 [0.000] ------------ SPIN DOWN -------------- -[kpt 21 35 0] -67.0051 [1.000] -67.0051 [1.000] -33.3162 [1.000] -33.3162 [1.000] -33.1103 [1.000] -[kpt 21 35 1] -33.1103 [1.000] -32.9862 [1.000] -32.9862 [1.000] 14.7014 [1.000] 14.7014 [1.000] -[kpt 21 35 2] 16.8588 [1.000] 16.8588 [1.000] 17.2765 [1.000] 17.2765 [1.000] 19.3590 [0.000] -[kpt 21 35 3] 19.3590 [0.000] 20.2602 [0.000] 20.2602 [0.000] 21.3749 [0.000] 21.3750 [0.000] -[kpt 21 35 4] 29.9610 [0.000] 29.9610 [0.000] 33.4752 [0.000] 33.4752 [0.000] +[kpt 21 30 0] -67.0052 [1.000] -67.0052 [1.000] -33.3163 [1.000] -33.3162 [1.000] -33.1103 [1.000] +[kpt 21 30 1] -33.1103 [1.000] -32.9862 [1.000] -32.9862 [1.000] 14.7014 [1.000] 14.7014 [1.000] +[kpt 21 30 2] 16.8588 [1.000] 16.8588 [1.000] 17.2765 [1.000] 17.2765 [1.000] 19.3590 [0.000] +[kpt 21 30 3] 19.3590 [0.000] 20.2602 [0.000] 20.2602 [0.000] 21.3749 [0.000] 21.3750 [0.000] +[kpt 21 30 4] 29.9610 [0.000] 29.9610 [0.000] 33.4752 [0.000] 33.4752 [0.000] @@ -8339,19 +7393,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 22]: 0.125000 0.375000 0 ------------- SPIN UP --------------- -[kpt 22 35 0] -69.9148 [1.000] -69.8964 [1.000] -36.1528 [1.000] -36.1207 [1.000] -35.9563 [1.000] -[kpt 22 35 1] -35.8969 [1.000] -35.8176 [1.000] -35.7895 [1.000] 13.3595 [1.000] 13.7489 [1.000] -[kpt 22 35 2] 14.8311 [1.000] 14.9983 [1.000] 15.7812 [1.000] 16.1689 [1.000] 16.9927 [1.000] -[kpt 22 35 3] 17.1169 [1.000] 17.2719 [1.000] 18.0224 [1.000] 18.8718 [0.000] 21.3577 [0.000] -[kpt 22 35 4] 25.5988 [0.000] 28.5785 [0.000] 32.1110 [0.000] 35.2697 [0.000] +[kpt 22 30 0] -69.9148 [1.000] -69.8964 [1.000] -36.1529 [1.000] -36.1208 [1.000] -35.9563 [1.000] +[kpt 22 30 1] -35.8969 [1.000] -35.8177 [1.000] -35.7895 [1.000] 13.3595 [1.000] 13.7489 [1.000] +[kpt 22 30 2] 14.8311 [1.000] 14.9983 [1.000] 15.7813 [1.000] 16.1689 [1.000] 16.9927 [1.000] +[kpt 22 30 3] 17.1170 [1.000] 17.2719 [1.000] 18.0224 [1.000] 18.8718 [0.000] 21.3577 [0.000] +[kpt 22 30 4] 25.5988 [0.000] 28.5785 [0.000] 32.1110 [0.000] 35.2697 [0.000] ------------ SPIN DOWN -------------- -[kpt 22 35 0] -67.0140 [1.000] -66.9937 [1.000] -33.3635 [1.000] -33.3279 [1.000] -33.1407 [1.000] -[kpt 22 35 1] -33.0743 [1.000] -32.9866 [1.000] -32.9554 [1.000] 14.2881 [1.000] 15.2006 [1.000] -[kpt 22 35 2] 16.7203 [1.000] 16.8811 [1.000] 17.3162 [1.000] 17.3944 [1.000] 19.5184 [0.000] -[kpt 22 35 3] 19.7791 [0.000] 20.1227 [0.000] 20.5070 [0.000] 20.9944 [0.000] 22.7485 [0.000] -[kpt 22 35 4] 27.0000 [0.000] 29.6331 [0.000] 32.7602 [0.000] 35.5862 [0.000] +[kpt 22 30 0] -67.0141 [1.000] -66.9938 [1.000] -33.3635 [1.000] -33.3280 [1.000] -33.1408 [1.000] +[kpt 22 30 1] -33.0744 [1.000] -32.9866 [1.000] -32.9555 [1.000] 14.2881 [1.000] 15.2006 [1.000] +[kpt 22 30 2] 16.7203 [1.000] 16.8811 [1.000] 17.3162 [1.000] 17.3944 [1.000] 19.5184 [0.000] +[kpt 22 30 3] 19.7791 [0.000] 20.1227 [0.000] 20.5070 [0.000] 20.9944 [0.000] 22.7485 [0.000] +[kpt 22 30 4] 27.0000 [0.000] 29.6331 [0.000] 32.7602 [0.000] 35.5862 [0.000] @@ -8361,19 +7415,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 23]: 0.125000 0.375000 0 ------------- SPIN UP --------------- -[kpt 23 35 0] -69.9048 [1.000] -69.9048 [1.000] -36.1526 [1.000] -36.1526 [1.000] -35.9248 [1.000] -[kpt 23 35 1] -35.9247 [1.000] -35.7968 [1.000] -35.7968 [1.000] 13.5139 [1.000] 13.5139 [1.000] -[kpt 23 35 2] 14.8093 [1.000] 14.8093 [1.000] 16.3729 [1.000] 16.3729 [1.000] 17.1115 [1.000] -[kpt 23 35 3] 17.1115 [1.000] 17.6545 [1.000] 17.6546 [1.000] 19.9600 [0.000] 19.9600 [0.000] -[kpt 23 35 4] 26.5101 [0.000] 26.5101 [0.000] 33.7514 [0.000] 33.7514 [0.000] +[kpt 23 30 0] -69.9048 [1.000] -69.9048 [1.000] -36.1526 [1.000] -36.1526 [1.000] -35.9248 [1.000] +[kpt 23 30 1] -35.9248 [1.000] -35.7969 [1.000] -35.7968 [1.000] 13.5139 [1.000] 13.5139 [1.000] +[kpt 23 30 2] 14.8093 [1.000] 14.8093 [1.000] 16.3729 [1.000] 16.3730 [1.000] 17.1115 [1.000] +[kpt 23 30 3] 17.1115 [1.000] 17.6546 [1.000] 17.6546 [1.000] 19.9599 [0.000] 19.9600 [0.000] +[kpt 23 30 4] 26.5101 [0.000] 26.5101 [0.000] 33.7513 [0.000] 33.7514 [0.000] ------------ SPIN DOWN -------------- -[kpt 23 35 0] -67.0030 [1.000] -67.0030 [1.000] -33.3636 [1.000] -33.3636 [1.000] -33.1053 [1.000] -[kpt 23 35 1] -33.1053 [1.000] -32.9636 [1.000] -32.9636 [1.000] 14.7964 [1.000] 14.7964 [1.000] -[kpt 23 35 2] 16.6794 [1.000] 16.6794 [1.000] 17.6706 [1.000] 17.6706 [1.000] 19.7280 [0.000] -[kpt 23 35 3] 19.7280 [0.000] 20.2863 [0.000] 20.2863 [0.000] 21.7355 [0.000] 21.7355 [0.000] -[kpt 23 35 4] 27.7942 [0.000] 27.7942 [0.000] 34.2492 [0.000] 34.2492 [0.000] +[kpt 23 30 0] -67.0030 [1.000] -67.0030 [1.000] -33.3637 [1.000] -33.3637 [1.000] -33.1054 [1.000] +[kpt 23 30 1] -33.1054 [1.000] -32.9637 [1.000] -32.9636 [1.000] 14.7964 [1.000] 14.7964 [1.000] +[kpt 23 30 2] 16.6794 [1.000] 16.6794 [1.000] 17.6706 [1.000] 17.6706 [1.000] 19.7280 [0.000] +[kpt 23 30 3] 19.7280 [0.000] 20.2863 [0.000] 20.2863 [0.000] 21.7354 [0.000] 21.7355 [0.000] +[kpt 23 30 4] 27.7941 [0.000] 27.7942 [0.000] 34.2492 [0.000] 34.2492 [0.000] @@ -8383,19 +7437,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 24]: 0.125000 0.500000 0 ------------- SPIN UP --------------- -[kpt 24 35 0] -69.9040 [1.000] -69.9040 [1.000] -36.1688 [1.000] -36.1688 [1.000] -35.9224 [1.000] -[kpt 24 35 1] -35.9224 [1.000] -35.7900 [1.000] -35.7900 [1.000] 13.4198 [1.000] 13.4198 [1.000] -[kpt 24 35 2] 14.6953 [1.000] 14.6953 [1.000] 17.1761 [1.000] 17.1761 [1.000] 17.1826 [1.000] -[kpt 24 35 3] 17.1826 [1.000] 17.3134 [1.000] 17.3134 [1.000] 20.2392 [0.000] 20.2392 [0.000] -[kpt 24 35 4] 25.5028 [0.000] 25.5028 [0.000] 34.6403 [0.000] 34.6403 [0.000] +[kpt 24 30 0] -69.9041 [1.000] -69.9041 [1.000] -36.1689 [1.000] -36.1688 [1.000] -35.9225 [1.000] +[kpt 24 30 1] -35.9225 [1.000] -35.7901 [1.000] -35.7901 [1.000] 13.4198 [1.000] 13.4198 [1.000] +[kpt 24 30 2] 14.6953 [1.000] 14.6953 [1.000] 17.1761 [1.000] 17.1761 [1.000] 17.1826 [1.000] +[kpt 24 30 3] 17.1826 [1.000] 17.3134 [1.000] 17.3134 [1.000] 20.2392 [0.000] 20.2392 [0.000] +[kpt 24 30 4] 25.5028 [0.000] 25.5028 [0.000] 34.6402 [0.000] 34.6402 [0.000] ------------ SPIN DOWN -------------- -[kpt 24 35 0] -67.0021 [1.000] -67.0021 [1.000] -33.3820 [1.000] -33.3820 [1.000] -33.1026 [1.000] -[kpt 24 35 1] -33.1026 [1.000] -32.9562 [1.000] -32.9561 [1.000] 14.7785 [1.000] 14.7785 [1.000] -[kpt 24 35 2] 16.5540 [1.000] 16.5540 [1.000] 18.1523 [0.678] 18.1523 [0.678] 19.8552 [0.000] -[kpt 24 35 3] 19.8553 [0.000] 20.1867 [0.000] 20.1867 [0.000] 21.8479 [0.000] 21.8479 [0.000] -[kpt 24 35 4] 26.9761 [0.000] 26.9761 [0.000] 34.9274 [0.000] 34.9274 [0.000] +[kpt 24 30 0] -67.0022 [1.000] -67.0022 [1.000] -33.3820 [1.000] -33.3820 [1.000] -33.1027 [1.000] +[kpt 24 30 1] -33.1027 [1.000] -32.9562 [1.000] -32.9562 [1.000] 14.7785 [1.000] 14.7785 [1.000] +[kpt 24 30 2] 16.5539 [1.000] 16.5540 [1.000] 18.1523 [0.678] 18.1523 [0.678] 19.8553 [0.000] +[kpt 24 30 3] 19.8553 [0.000] 20.1867 [0.000] 20.1867 [0.000] 21.8479 [0.000] 21.8479 [0.000] +[kpt 24 30 4] 26.9761 [0.000] 26.9761 [0.000] 34.9274 [0.000] 34.9274 [0.000] @@ -8405,19 +7459,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 25]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 25 35 0] -69.9315 [1.000] -69.8834 [1.000] -36.0742 [1.000] -36.0742 [1.000] -36.0435 [1.000] -[kpt 25 35 1] -35.8570 [1.000] -35.8248 [1.000] -35.8248 [1.000] 12.9361 [1.000] 14.6134 [1.000] -[kpt 25 35 2] 14.6134 [1.000] 15.0465 [1.000] 15.0465 [1.000] 15.0630 [1.000] 17.1251 [1.000] -[kpt 25 35 3] 17.1251 [1.000] 17.5712 [1.000] 17.5712 [1.000] 18.1828 [-0.052] 25.2084 [0.000] -[kpt 25 35 4] 25.2084 [0.000] 27.5509 [0.000] 34.1331 [0.000] 34.1331 [0.000] +[kpt 25 30 0] -69.9315 [1.000] -69.8834 [1.000] -36.0743 [1.000] -36.0743 [1.000] -36.0435 [1.000] +[kpt 25 30 1] -35.8571 [1.000] -35.8248 [1.000] -35.8248 [1.000] 12.9360 [1.000] 14.6134 [1.000] +[kpt 25 30 2] 14.6134 [1.000] 15.0465 [1.000] 15.0465 [1.000] 15.0630 [1.000] 17.1251 [1.000] +[kpt 25 30 3] 17.1251 [1.000] 17.5713 [1.000] 17.5713 [1.000] 18.1828 [-0.052] 25.2084 [0.000] +[kpt 25 30 4] 25.2084 [0.000] 27.5509 [0.000] 34.1331 [0.000] 34.1331 [0.000] ------------ SPIN DOWN -------------- -[kpt 25 35 0] -67.0324 [1.000] -66.9795 [1.000] -33.2740 [1.000] -33.2740 [1.000] -33.2408 [1.000] -[kpt 25 35 1] -33.0299 [1.000] -32.9945 [1.000] -32.9945 [1.000] 13.2400 [1.000] 16.3267 [1.000] -[kpt 25 35 2] 16.3267 [1.000] 16.8388 [1.000] 16.9500 [1.000] 16.9500 [1.000] 19.8910 [0.000] -[kpt 25 35 3] 19.8911 [0.000] 19.9805 [0.000] 19.9805 [0.000] 20.3856 [0.000] 26.3617 [0.000] -[kpt 25 35 4] 26.3617 [0.000] 28.5027 [0.000] 34.7140 [0.000] 34.7140 [0.000] +[kpt 25 30 0] -67.0325 [1.000] -66.9795 [1.000] -33.2741 [1.000] -33.2740 [1.000] -33.2408 [1.000] +[kpt 25 30 1] -33.0300 [1.000] -32.9946 [1.000] -32.9946 [1.000] 13.2400 [1.000] 16.3267 [1.000] +[kpt 25 30 2] 16.3267 [1.000] 16.8387 [1.000] 16.9499 [1.000] 16.9499 [1.000] 19.8911 [0.000] +[kpt 25 30 3] 19.8911 [0.000] 19.9804 [0.000] 19.9804 [0.000] 20.3856 [0.000] 26.3617 [0.000] +[kpt 25 30 4] 26.3617 [0.000] 28.5027 [0.000] 34.7140 [0.000] 34.7140 [0.000] @@ -8427,19 +7481,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 26]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 26 35 0] -69.9186 [1.000] -69.8926 [1.000] -36.1058 [1.000] -36.0859 [1.000] -36.0155 [1.000] -[kpt 26 35 1] -35.8804 [1.000] -35.8307 [1.000] -35.8166 [1.000] 13.6935 [1.000] 14.4416 [1.000] -[kpt 26 35 2] 14.7156 [1.000] 14.9044 [1.000] 15.0999 [1.000] 15.2566 [1.000] 17.0586 [1.000] -[kpt 26 35 3] 17.1846 [1.000] 17.3025 [1.000] 17.6453 [1.000] 19.0820 [0.000] 22.6107 [0.000] -[kpt 26 35 4] 27.0251 [0.000] 28.3341 [0.000] 31.5016 [0.000] 32.2929 [0.000] +[kpt 26 30 0] -69.9186 [1.000] -69.8926 [1.000] -36.1059 [1.000] -36.0859 [1.000] -36.0155 [1.000] +[kpt 26 30 1] -35.8805 [1.000] -35.8307 [1.000] -35.8167 [1.000] 13.6935 [1.000] 14.4416 [1.000] +[kpt 26 30 2] 14.7156 [1.000] 14.9044 [1.000] 15.0999 [1.000] 15.2566 [1.000] 17.0586 [1.000] +[kpt 26 30 3] 17.1846 [1.000] 17.3025 [1.000] 17.6453 [1.000] 19.0820 [0.000] 22.6107 [0.000] +[kpt 26 30 4] 27.0251 [0.000] 28.3341 [0.000] 31.5016 [0.000] 32.2929 [0.000] ------------ SPIN DOWN -------------- -[kpt 26 35 0] -67.0182 [1.000] -66.9895 [1.000] -33.3103 [1.000] -33.2884 [1.000] -33.2081 [1.000] -[kpt 26 35 1] -33.0568 [1.000] -33.0007 [1.000] -32.9856 [1.000] 14.2729 [1.000] 15.9291 [1.000] -[kpt 26 35 2] 16.4364 [1.000] 16.7264 [1.000] 16.8505 [1.000] 16.9687 [1.000] 19.6705 [0.000] -[kpt 26 35 3] 19.7540 [0.000] 20.1213 [0.000] 20.1754 [0.000] 21.1842 [0.000] 24.0449 [0.000] -[kpt 26 35 4] 28.1162 [0.000] 29.2314 [0.000] 32.2827 [0.000] 32.9921 [0.000] +[kpt 26 30 0] -67.0183 [1.000] -66.9896 [1.000] -33.3103 [1.000] -33.2885 [1.000] -33.2081 [1.000] +[kpt 26 30 1] -33.0569 [1.000] -33.0008 [1.000] -32.9856 [1.000] 14.2729 [1.000] 15.9291 [1.000] +[kpt 26 30 2] 16.4364 [1.000] 16.7264 [1.000] 16.8505 [1.000] 16.9687 [1.000] 19.6705 [0.000] +[kpt 26 30 3] 19.7540 [0.000] 20.1213 [0.000] 20.1754 [0.000] 21.1842 [0.000] 24.0449 [0.000] +[kpt 26 30 4] 28.1161 [0.000] 29.2314 [0.000] 32.2827 [0.000] 32.9920 [0.000] @@ -8449,19 +7503,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 27]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 27 35 0] -69.9048 [1.000] -69.9048 [1.000] -36.1100 [1.000] -36.1099 [1.000] -35.9473 [1.000] -[kpt 27 35 1] -35.9473 [1.000] -35.8177 [1.000] -35.8177 [1.000] 14.0797 [1.000] 14.0797 [1.000] -[kpt 27 35 2] 14.8014 [1.000] 14.8014 [1.000] 15.4323 [1.000] 15.4324 [1.000] 17.0391 [1.000] -[kpt 27 35 3] 17.0391 [1.000] 17.4904 [1.000] 17.4905 [1.000] 20.4486 [0.000] 20.4487 [0.000] -[kpt 27 35 4] 29.1332 [0.000] 29.1332 [0.000] 29.9994 [0.000] 29.9994 [0.000] +[kpt 27 30 0] -69.9049 [1.000] -69.9049 [1.000] -36.1100 [1.000] -36.1100 [1.000] -35.9474 [1.000] +[kpt 27 30 1] -35.9473 [1.000] -35.8177 [1.000] -35.8177 [1.000] 14.0797 [1.000] 14.0797 [1.000] +[kpt 27 30 2] 14.8014 [1.000] 14.8014 [1.000] 15.4324 [1.000] 15.4324 [1.000] 17.0391 [1.000] +[kpt 27 30 3] 17.0391 [1.000] 17.4905 [1.000] 17.4905 [1.000] 20.4486 [0.000] 20.4487 [0.000] +[kpt 27 30 4] 29.1331 [0.000] 29.1332 [0.000] 29.9994 [0.000] 29.9994 [0.000] ------------ SPIN DOWN -------------- -[kpt 27 35 0] -67.0030 [1.000] -67.0030 [1.000] -33.3154 [1.000] -33.3153 [1.000] -33.1317 [1.000] -[kpt 27 35 1] -33.1317 [1.000] -32.9865 [1.000] -32.9865 [1.000] 15.1982 [1.000] 15.1982 [1.000] -[kpt 27 35 2] 16.5564 [1.000] 16.5564 [1.000] 17.0202 [1.000] 17.0202 [1.000] 19.6354 [0.000] -[kpt 27 35 3] 19.6354 [0.000] 20.2067 [0.000] 20.2068 [0.000] 22.2795 [0.000] 22.2795 [0.000] -[kpt 27 35 4] 30.0907 [0.000] 30.0908 [0.000] 30.7952 [0.000] 30.7952 [0.000] +[kpt 27 30 0] -67.0031 [1.000] -67.0031 [1.000] -33.3154 [1.000] -33.3154 [1.000] -33.1317 [1.000] +[kpt 27 30 1] -33.1317 [1.000] -32.9866 [1.000] -32.9866 [1.000] 15.1982 [1.000] 15.1982 [1.000] +[kpt 27 30 2] 16.5564 [1.000] 16.5564 [1.000] 17.0202 [1.000] 17.0202 [1.000] 19.6354 [0.000] +[kpt 27 30 3] 19.6354 [0.000] 20.2068 [0.000] 20.2068 [0.000] 22.2795 [0.000] 22.2795 [0.000] +[kpt 27 30 4] 30.0907 [0.000] 30.0908 [0.000] 30.7952 [0.000] 30.7952 [0.000] @@ -8471,19 +7525,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 28]: 0.250000 0.375000 0 ------------- SPIN UP --------------- -[kpt 28 35 0] -69.9108 [1.000] -69.8967 [1.000] -36.1087 [1.000] -36.1081 [1.000] -35.9996 [1.000] -[kpt 28 35 1] -35.9012 [1.000] -35.8306 [1.000] -35.8230 [1.000] 14.0262 [1.000] 14.2000 [1.000] -[kpt 28 35 2] 14.7487 [1.000] 14.8400 [1.000] 15.3616 [1.000] 15.4801 [1.000] 17.1926 [1.000] -[kpt 28 35 3] 17.2075 [1.000] 17.2819 [1.000] 17.5396 [1.000] 20.1471 [0.000] 23.0329 [0.000] -[kpt 28 35 4] 25.7169 [0.000] 29.0215 [0.000] 29.1008 [0.000] 32.5502 [0.000] +[kpt 28 30 0] -69.9108 [1.000] -69.8967 [1.000] -36.1087 [1.000] -36.1082 [1.000] -35.9996 [1.000] +[kpt 28 30 1] -35.9012 [1.000] -35.8306 [1.000] -35.8231 [1.000] 14.0262 [1.000] 14.2000 [1.000] +[kpt 28 30 2] 14.7487 [1.000] 14.8400 [1.000] 15.3616 [1.000] 15.4801 [1.000] 17.1926 [1.000] +[kpt 28 30 3] 17.2075 [1.000] 17.2819 [1.000] 17.5397 [1.000] 20.1471 [0.000] 23.0329 [0.000] +[kpt 28 30 4] 25.7169 [0.000] 29.0215 [0.000] 29.1008 [0.000] 32.5502 [0.000] ------------ SPIN DOWN -------------- -[kpt 28 35 0] -67.0095 [1.000] -66.9940 [1.000] -33.3138 [1.000] -33.3134 [1.000] -33.1904 [1.000] -[kpt 28 35 1] -33.0800 [1.000] -33.0015 [1.000] -32.9925 [1.000] 15.0022 [1.000] 15.7279 [1.000] -[kpt 28 35 2] 16.5543 [1.000] 16.5822 [1.000] 16.7900 [1.000] 16.9547 [1.000] 19.8282 [0.000] -[kpt 28 35 3] 19.9356 [0.000] 20.1285 [0.000] 20.1795 [0.000] 22.0559 [0.000] 24.3288 [0.000] -[kpt 28 35 4] 26.9909 [0.000] 29.8541 [0.000] 30.0346 [0.000] 33.1519 [0.000] +[kpt 28 30 0] -67.0096 [1.000] -66.9941 [1.000] -33.3139 [1.000] -33.3135 [1.000] -33.1905 [1.000] +[kpt 28 30 1] -33.0800 [1.000] -33.0015 [1.000] -32.9925 [1.000] 15.0022 [1.000] 15.7279 [1.000] +[kpt 28 30 2] 16.5543 [1.000] 16.5822 [1.000] 16.7900 [1.000] 16.9547 [1.000] 19.8282 [0.000] +[kpt 28 30 3] 19.9356 [0.000] 20.1285 [0.000] 20.1795 [0.000] 22.0559 [0.000] 24.3288 [0.000] +[kpt 28 30 4] 26.9909 [0.000] 29.8541 [0.000] 30.0346 [0.000] 33.1519 [0.000] @@ -8493,19 +7547,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 29]: 0.250000 0.375000 0 ------------- SPIN UP --------------- -[kpt 29 35 0] -69.9030 [1.000] -69.9030 [1.000] -36.1175 [1.000] -36.1174 [1.000] -35.9490 [1.000] -[kpt 29 35 1] -35.9490 [1.000] -35.8265 [1.000] -35.8265 [1.000] 14.0492 [1.000] 14.0492 [1.000] -[kpt 29 35 2] 14.7339 [1.000] 14.7339 [1.000] 15.7452 [1.000] 15.7452 [1.000] 17.1999 [1.000] -[kpt 29 35 3] 17.1999 [1.000] 17.3964 [1.000] 17.3964 [1.000] 21.5390 [0.000] 21.5391 [0.000] -[kpt 29 35 4] 26.8973 [0.000] 26.8974 [0.000] 30.7192 [0.000] 30.7192 [0.000] +[kpt 29 30 0] -69.9030 [1.000] -69.9030 [1.000] -36.1175 [1.000] -36.1175 [1.000] -35.9490 [1.000] +[kpt 29 30 1] -35.9490 [1.000] -35.8266 [1.000] -35.8266 [1.000] 14.0492 [1.000] 14.0492 [1.000] +[kpt 29 30 2] 14.7339 [1.000] 14.7339 [1.000] 15.7452 [1.000] 15.7452 [1.000] 17.1999 [1.000] +[kpt 29 30 3] 17.1999 [1.000] 17.3964 [1.000] 17.3964 [1.000] 21.5390 [0.000] 21.5391 [0.000] +[kpt 29 30 4] 26.8973 [0.000] 26.8974 [0.000] 30.7192 [0.000] 30.7192 [0.000] ------------ SPIN DOWN -------------- -[kpt 29 35 0] -67.0009 [1.000] -67.0009 [1.000] -33.3240 [1.000] -33.3240 [1.000] -33.1336 [1.000] -[kpt 29 35 1] -33.1336 [1.000] -32.9968 [1.000] -32.9968 [1.000] 15.4135 [1.000] 15.4135 [1.000] -[kpt 29 35 2] 16.4938 [1.000] 16.4938 [1.000] 17.0662 [1.000] 17.0662 [1.000] 19.9049 [0.000] -[kpt 29 35 3] 19.9049 [0.000] 20.1981 [0.000] 20.1981 [0.000] 23.1122 [0.000] 23.1122 [0.000] -[kpt 29 35 4] 28.0347 [0.000] 28.0347 [0.000] 31.4397 [0.000] 31.4398 [0.000] +[kpt 29 30 0] -67.0010 [1.000] -67.0010 [1.000] -33.3240 [1.000] -33.3240 [1.000] -33.1337 [1.000] +[kpt 29 30 1] -33.1337 [1.000] -32.9969 [1.000] -32.9969 [1.000] 15.4135 [1.000] 15.4135 [1.000] +[kpt 29 30 2] 16.4938 [1.000] 16.4938 [1.000] 17.0661 [1.000] 17.0662 [1.000] 19.9049 [0.000] +[kpt 29 30 3] 19.9049 [0.000] 20.1981 [0.000] 20.1981 [0.000] 23.1122 [0.000] 23.1122 [0.000] +[kpt 29 30 4] 28.0347 [0.000] 28.0347 [0.000] 31.4397 [0.000] 31.4398 [0.000] @@ -8515,19 +7569,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 30]: 0.250000 0.500000 0 ------------- SPIN UP --------------- -[kpt 30 35 0] -69.9022 [1.000] -69.9022 [1.000] -36.1229 [1.000] -36.1229 [1.000] -35.9446 [1.000] -[kpt 30 35 1] -35.9446 [1.000] -35.8329 [1.000] -35.8329 [1.000] 13.9779 [1.000] 13.9779 [1.000] -[kpt 30 35 2] 14.6493 [1.000] 14.6493 [1.000] 16.0994 [1.000] 16.0994 [1.000] 17.2540 [1.000] -[kpt 30 35 3] 17.2541 [1.000] 17.3262 [1.000] 17.3262 [1.000] 22.1762 [0.000] 22.1762 [0.000] -[kpt 30 35 4] 25.6975 [0.000] 25.6975 [0.000] 31.9908 [0.000] 31.9908 [0.000] +[kpt 30 30 0] -69.9022 [1.000] -69.9022 [1.000] -36.1229 [1.000] -36.1229 [1.000] -35.9446 [1.000] +[kpt 30 30 1] -35.9446 [1.000] -35.8330 [1.000] -35.8329 [1.000] 13.9779 [1.000] 13.9779 [1.000] +[kpt 30 30 2] 14.6493 [1.000] 14.6493 [1.000] 16.0994 [1.000] 16.0994 [1.000] 17.2541 [1.000] +[kpt 30 30 3] 17.2541 [1.000] 17.3262 [1.000] 17.3262 [1.000] 22.1762 [0.000] 22.1762 [0.000] +[kpt 30 30 4] 25.6975 [0.000] 25.6975 [0.000] 31.9908 [0.000] 31.9908 [0.000] ------------ SPIN DOWN -------------- -[kpt 30 35 0] -67.0000 [1.000] -67.0000 [1.000] -33.3303 [1.000] -33.3302 [1.000] -33.1284 [1.000] -[kpt 30 35 1] -33.1284 [1.000] -33.0043 [1.000] -33.0043 [1.000] 15.3965 [1.000] 15.3965 [1.000] -[kpt 30 35 2] 16.4191 [1.000] 16.4191 [1.000] 17.3329 [1.000] 17.3329 [1.000] 19.9954 [0.000] -[kpt 30 35 3] 19.9954 [0.000] 20.2039 [0.000] 20.2039 [0.000] 23.5175 [0.000] 23.5176 [0.000] -[kpt 30 35 4] 27.0366 [0.000] 27.0366 [0.000] 32.5877 [0.000] 32.5877 [0.000] +[kpt 30 30 0] -67.0001 [1.000] -67.0001 [1.000] -33.3303 [1.000] -33.3303 [1.000] -33.1285 [1.000] +[kpt 30 30 1] -33.1285 [1.000] -33.0043 [1.000] -33.0043 [1.000] 15.3965 [1.000] 15.3965 [1.000] +[kpt 30 30 2] 16.4191 [1.000] 16.4191 [1.000] 17.3329 [1.000] 17.3329 [1.000] 19.9955 [0.000] +[kpt 30 30 3] 19.9955 [0.000] 20.2039 [0.000] 20.2039 [0.000] 23.5175 [0.000] 23.5175 [0.000] +[kpt 30 30 4] 27.0366 [0.000] 27.0366 [0.000] 32.5877 [0.000] 32.5877 [0.000] @@ -8537,19 +7591,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 31]: 0.375000 0.375000 0 ------------- SPIN UP --------------- -[kpt 31 35 0] -69.9057 [1.000] -69.8981 [1.000] -36.0937 [1.000] -36.0434 [1.000] -36.0434 [1.000] -[kpt 31 35 1] -35.8928 [1.000] -35.8928 [1.000] -35.8421 [1.000] 14.3689 [1.000] 14.7170 [1.000] -[kpt 31 35 2] 14.7170 [1.000] 14.8770 [1.000] 15.1003 [1.000] 15.1003 [1.000] 17.2863 [1.000] -[kpt 31 35 3] 17.2863 [1.000] 17.3407 [1.000] 17.3407 [1.000] 21.5293 [0.000] 25.0641 [0.000] -[kpt 31 35 4] 25.0641 [0.000] 27.5286 [0.000] 29.8636 [0.000] 29.8636 [0.000] +[kpt 31 30 0] -69.9058 [1.000] -69.8981 [1.000] -36.0938 [1.000] -36.0434 [1.000] -36.0434 [1.000] +[kpt 31 30 1] -35.8929 [1.000] -35.8929 [1.000] -35.8421 [1.000] 14.3689 [1.000] 14.7170 [1.000] +[kpt 31 30 2] 14.7170 [1.000] 14.8770 [1.000] 15.1003 [1.000] 15.1003 [1.000] 17.2863 [1.000] +[kpt 31 30 3] 17.2863 [1.000] 17.3408 [1.000] 17.3408 [1.000] 21.5293 [0.000] 25.0641 [0.000] +[kpt 31 30 4] 25.0641 [0.000] 27.5286 [0.000] 29.8635 [0.000] 29.8635 [0.000] ------------ SPIN DOWN -------------- -[kpt 31 35 0] -67.0039 [1.000] -66.9955 [1.000] -33.2972 [1.000] -33.2404 [1.000] -33.2404 [1.000] -[kpt 31 35 1] -33.0713 [1.000] -33.0713 [1.000] -33.0141 [1.000] 15.8211 [1.000] 16.0109 [1.000] -[kpt 31 35 2] 16.4146 [1.000] 16.4146 [1.000] 16.6042 [1.000] 16.6042 [1.000] 20.0866 [0.000] -[kpt 31 35 3] 20.0866 [0.000] 20.1186 [0.000] 20.1186 [0.000] 23.2123 [0.000] 26.2201 [0.000] -[kpt 31 35 4] 26.2201 [0.000] 28.5107 [0.000] 30.6807 [0.000] 30.6807 [0.000] +[kpt 31 30 0] -67.0040 [1.000] -66.9955 [1.000] -33.2972 [1.000] -33.2404 [1.000] -33.2404 [1.000] +[kpt 31 30 1] -33.0713 [1.000] -33.0713 [1.000] -33.0141 [1.000] 15.8211 [1.000] 16.0109 [1.000] +[kpt 31 30 2] 16.4146 [1.000] 16.4146 [1.000] 16.6042 [1.000] 16.6042 [1.000] 20.0866 [0.000] +[kpt 31 30 3] 20.0866 [0.000] 20.1186 [0.000] 20.1186 [0.000] 23.2123 [0.000] 26.2200 [0.000] +[kpt 31 30 4] 26.2200 [0.000] 28.5106 [0.000] 30.6807 [0.000] 30.6807 [0.000] @@ -8559,19 +7613,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 32]: 0.375000 0.375000 0 ------------- SPIN UP --------------- -[kpt 32 35 0] -69.9012 [1.000] -69.9011 [1.000] -36.0748 [1.000] -36.0748 [1.000] -35.9675 [1.000] -[kpt 32 35 1] -35.9675 [1.000] -35.8695 [1.000] -35.8694 [1.000] 14.4500 [1.000] 14.4500 [1.000] -[kpt 32 35 2] 14.8231 [1.000] 14.8232 [1.000] 15.2727 [1.000] 15.2727 [1.000] 17.2917 [1.000] -[kpt 32 35 3] 17.2917 [1.000] 17.3461 [1.000] 17.3462 [1.000] 23.1720 [0.000] 23.1720 [0.000] -[kpt 32 35 4] 27.3539 [0.000] 27.3539 [0.000] 28.4864 [0.000] 28.4864 [0.000] +[kpt 32 30 0] -69.9012 [1.000] -69.9012 [1.000] -36.0749 [1.000] -36.0749 [1.000] -35.9675 [1.000] +[kpt 32 30 1] -35.9675 [1.000] -35.8695 [1.000] -35.8695 [1.000] 14.4500 [1.000] 14.4500 [1.000] +[kpt 32 30 2] 14.8232 [1.000] 14.8232 [1.000] 15.2727 [1.000] 15.2727 [1.000] 17.2917 [1.000] +[kpt 32 30 3] 17.2917 [1.000] 17.3462 [1.000] 17.3462 [1.000] 23.1720 [0.000] 23.1720 [0.000] +[kpt 32 30 4] 27.3539 [0.000] 27.3539 [0.000] 28.4864 [0.000] 28.4864 [0.000] ------------ SPIN DOWN -------------- -[kpt 32 35 0] -66.9988 [1.000] -66.9988 [1.000] -33.2760 [1.000] -33.2760 [1.000] -33.1551 [1.000] -[kpt 32 35 1] -33.1551 [1.000] -33.0451 [1.000] -33.0450 [1.000] 15.9880 [1.000] 15.9880 [1.000] -[kpt 32 35 2] 16.4130 [1.000] 16.4130 [1.000] 16.6487 [1.000] 16.6487 [1.000] 20.0936 [0.000] -[kpt 32 35 3] 20.0936 [0.000] 20.1942 [0.000] 20.1943 [0.000] 24.5511 [0.000] 24.5511 [0.000] -[kpt 32 35 4] 28.3510 [0.000] 28.3511 [0.000] 29.3572 [0.000] 29.3572 [0.000] +[kpt 32 30 0] -66.9989 [1.000] -66.9989 [1.000] -33.2761 [1.000] -33.2760 [1.000] -33.1551 [1.000] +[kpt 32 30 1] -33.1551 [1.000] -33.0451 [1.000] -33.0451 [1.000] 15.9880 [1.000] 15.9880 [1.000] +[kpt 32 30 2] 16.4130 [1.000] 16.4130 [1.000] 16.6487 [1.000] 16.6487 [1.000] 20.0936 [0.000] +[kpt 32 30 3] 20.0936 [0.000] 20.1943 [0.000] 20.1943 [0.000] 24.5511 [0.000] 24.5511 [0.000] +[kpt 32 30 4] 28.3510 [0.000] 28.3511 [0.000] 29.3572 [0.000] 29.3572 [0.000] @@ -8581,19 +7635,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 33]: 0.375000 0.500000 0 ------------- SPIN UP --------------- -[kpt 33 35 0] -69.9004 [1.000] -69.9004 [1.000] -36.0549 [1.000] -36.0549 [1.000] -35.9667 [1.000] -[kpt 33 35 1] -35.9667 [1.000] -35.8979 [1.000] -35.8979 [1.000] 14.5990 [1.000] 14.5990 [1.000] -[kpt 33 35 2] 14.6767 [1.000] 14.6768 [1.000] 15.3389 [1.000] 15.3389 [1.000] 17.3202 [1.000] -[kpt 33 35 3] 17.3202 [1.000] 17.3390 [1.000] 17.3390 [1.000] 24.3502 [0.000] 24.3502 [0.000] -[kpt 33 35 4] 26.1878 [0.000] 26.1878 [0.000] 29.2992 [0.000] 29.2992 [0.000] +[kpt 33 30 0] -69.9004 [1.000] -69.9004 [1.000] -36.0549 [1.000] -36.0549 [1.000] -35.9667 [1.000] +[kpt 33 30 1] -35.9667 [1.000] -35.8980 [1.000] -35.8979 [1.000] 14.5990 [1.000] 14.5990 [1.000] +[kpt 33 30 2] 14.6767 [1.000] 14.6768 [1.000] 15.3389 [1.000] 15.3389 [1.000] 17.3202 [1.000] +[kpt 33 30 3] 17.3203 [1.000] 17.3390 [1.000] 17.3390 [1.000] 24.3502 [0.000] 24.3502 [0.000] +[kpt 33 30 4] 26.1878 [0.000] 26.1878 [0.000] 29.2992 [0.000] 29.2992 [0.000] ------------ SPIN DOWN -------------- -[kpt 33 35 0] -66.9980 [1.000] -66.9980 [1.000] -33.2537 [1.000] -33.2537 [1.000] -33.1541 [1.000] -[kpt 33 35 1] -33.1541 [1.000] -33.0772 [1.000] -33.0772 [1.000] 16.0888 [1.000] 16.0888 [1.000] -[kpt 33 35 2] 16.3280 [1.000] 16.3280 [1.000] 16.7281 [1.000] 16.7281 [1.000] 20.1542 [0.000] -[kpt 33 35 3] 20.1542 [0.000] 20.2211 [0.000] 20.2211 [0.000] 25.5187 [0.000] 25.5187 [0.000] -[kpt 33 35 4] 27.3290 [0.000] 27.3290 [0.000] 30.1240 [0.000] 30.1240 [0.000] +[kpt 33 30 0] -66.9980 [1.000] -66.9980 [1.000] -33.2537 [1.000] -33.2537 [1.000] -33.1542 [1.000] +[kpt 33 30 1] -33.1542 [1.000] -33.0773 [1.000] -33.0773 [1.000] 16.0888 [1.000] 16.0888 [1.000] +[kpt 33 30 2] 16.3280 [1.000] 16.3280 [1.000] 16.7281 [1.000] 16.7281 [1.000] 20.1542 [0.000] +[kpt 33 30 3] 20.1542 [0.000] 20.2212 [0.000] 20.2212 [0.000] 25.5187 [0.000] 25.5187 [0.000] +[kpt 33 30 4] 27.3290 [0.000] 27.3290 [0.000] 30.1240 [0.000] 30.1240 [0.000] @@ -8603,70 +7657,36 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 34]: 0.500000 0.500000 0 ------------- SPIN UP --------------- -[kpt 34 35 0] -69.8996 [1.000] -69.8996 [1.000] -35.9758 [1.000] -35.9758 [1.000] -35.9758 [1.000] -[kpt 34 35 1] -35.9757 [1.000] -35.9757 [1.000] -35.9757 [1.000] 14.8800 [1.000] 14.8800 [1.000] -[kpt 34 35 2] 14.8800 [1.000] 14.8800 [1.000] 14.8800 [1.000] 14.8800 [1.000] 17.3443 [1.000] -[kpt 34 35 3] 17.3443 [1.000] 17.3443 [1.000] 17.3443 [1.000] 26.7348 [0.000] 26.7348 [0.000] -[kpt 34 35 4] 26.7348 [0.000] 26.7349 [0.000] 26.7349 [0.000] 26.7349 [0.000] +[kpt 34 30 0] -69.8997 [1.000] -69.8997 [1.000] -35.9758 [1.000] -35.9758 [1.000] -35.9758 [1.000] +[kpt 34 30 1] -35.9758 [1.000] -35.9758 [1.000] -35.9758 [1.000] 14.8800 [1.000] 14.8800 [1.000] +[kpt 34 30 2] 14.8800 [1.000] 14.8800 [1.000] 14.8800 [1.000] 14.8800 [1.000] 17.3443 [1.000] +[kpt 34 30 3] 17.3443 [1.000] 17.3443 [1.000] 17.3443 [1.000] 26.7348 [0.000] 26.7348 [0.000] +[kpt 34 30 4] 26.7348 [0.000] 26.7348 [0.000] 26.7348 [0.000] 26.7349 [0.000] ------------ SPIN DOWN -------------- -[kpt 34 35 0] -66.9971 [1.000] -66.9971 [1.000] -33.1647 [1.000] -33.1647 [1.000] -33.1647 [1.000] -[kpt 34 35 1] -33.1647 [1.000] -33.1647 [1.000] -33.1647 [1.000] 16.4027 [1.000] 16.4027 [1.000] -[kpt 34 35 2] 16.4027 [1.000] 16.4028 [1.000] 16.4028 [1.000] 16.4028 [1.000] 20.2283 [0.000] -[kpt 34 35 3] 20.2283 [0.000] 20.2283 [0.000] 20.2283 [0.000] 27.7414 [0.000] 27.7414 [0.000] -[kpt 34 35 4] 27.7414 [0.000] 27.7415 [0.000] 27.7415 [0.000] 27.7415 [0.000] +[kpt 34 30 0] -66.9972 [1.000] -66.9972 [1.000] -33.1648 [1.000] -33.1648 [1.000] -33.1648 [1.000] +[kpt 34 30 1] -33.1648 [1.000] -33.1647 [1.000] -33.1647 [1.000] 16.4027 [1.000] 16.4027 [1.000] +[kpt 34 30 2] 16.4027 [1.000] 16.4027 [1.000] 16.4027 [1.000] 16.4028 [1.000] 20.2283 [0.000] +[kpt 34 30 3] 20.2283 [0.000] 20.2283 [0.000] 20.2283 [0.000] 27.7414 [0.000] 27.7414 [0.000] +[kpt 34 30 4] 27.7414 [0.000] 27.7415 [0.000] 27.7415 [0.000] 27.7415 [0.000] Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 35/200 step time: 0.79 scf time: 31.53 secs RMS[dV]: 1.02e-06 ] - - -average potential = -1.68e-15 -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 3 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps - -FERMI ENERGY = 18.15697309 eV -@@ EIGENVALUE SUM = -15.943749 Ha -@@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.369815 Ha -@@ VXC = -35.187973 Ha -@@ EXC = -29.231994 Ha -@@ TOTAL ENERGY = -250.348378 Ha -@@ estimated error = 5.69e-12 Ha -@@ TOTAL MAGNETIZATION = 4.51510019 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.79388297 Bohr mag/cell -Charge density mixing: Broyden - quench: [md: 0/100 scf: 36/200 step time: 0.70 scf time: 32.23 secs RMS[dV]: 1.09e-06 ] + quench: [md: 0/100 scf: 30/200 step time: 1.13 scf time: 43.97 secs RMS[dV]: 1.27e-06 ] -average potential = -3.21e-16 +average potential = -1.29e-16 +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -Davidson converged in 2 steps -Davidson converged in 2 steps Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -Davidson converged in 2 steps Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps @@ -8677,26 +7697,26 @@ Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -FERMI ENERGY = 18.15696843 eV -@@ EIGENVALUE SUM = -15.943750 Ha +FERMI ENERGY = 18.15696367 eV +@@ EIGENVALUE SUM = -15.943782 Ha @@ ION_ION = -173.990792 Ha -@@ ELECTROSTATIC = -66.369815 Ha -@@ VXC = -35.187974 Ha -@@ EXC = -29.231995 Ha -@@ TOTAL ENERGY = -250.348378 Ha -@@ estimated error = 1.27e-12 Ha -@@ TOTAL MAGNETIZATION = 4.51509207 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 4.79390675 Bohr mag/cell +@@ ELECTROSTATIC = -66.369812 Ha +@@ VXC = -35.187971 Ha +@@ EXC = -29.231993 Ha +@@ TOTAL ENERGY = -250.348409 Ha +@@ estimated error = 3.45e-12 Ha +@@ TOTAL MAGNETIZATION = 4.51503889 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 4.79385007 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 37/200 step time: 0.58 scf time: 32.81 secs RMS[dV]: 6.23e-07 ] + quench: [md: 0/100 scf: 31/200 step time: 0.91 scf time: 44.88 secs RMS[dV]: 4.00e-07 ] - Convergence criterion reached: potential RMS (6.23e-07) is lower than threshold (1.00e-06) + Convergence criterion reached: potential RMS (4.00e-07) is lower than threshold (1.00e-06) potential convergence has been achieved. stopping ... -[ 0 38 38 34 ] Quench.cpp: final total energy = -250.34837757 Ha +[ 0 32 32 47 ] Quench.cpp: final total energy = -250.34840868 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 @@ -8704,19 +7724,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 0 38 0] -69.9831 [1.000] -69.8471 [1.000] -36.0706 [1.000] -36.0706 [1.000] -36.0706 [1.000] -[kpt 0 38 1] -35.7755 [1.000] -35.7755 [1.000] -35.7755 [1.000] 9.6657 [1.000] 13.3269 [1.000] -[kpt 0 38 2] 13.3269 [1.000] 15.8064 [1.000] 15.8064 [1.000] 15.8064 [1.000] 17.1167 [1.000] -[kpt 0 38 3] 17.1167 [1.000] 18.2329 [0.001] 18.2329 [0.001] 18.2329 [0.001] 27.9612 [0.000] -[kpt 0 38 4] 27.9612 [0.000] 27.9612 [0.000] 33.7769 [0.000] 33.7769 [0.000] +[kpt 0 32 0] -69.9831 [1.000] -69.8472 [1.000] -36.0706 [1.000] -36.0706 [1.000] -36.0706 [1.000] +[kpt 0 32 1] -35.7755 [1.000] -35.7755 [1.000] -35.7755 [1.000] 9.6657 [1.000] 13.3269 [1.000] +[kpt 0 32 2] 13.3269 [1.000] 15.8064 [1.000] 15.8064 [1.000] 15.8064 [1.000] 17.1168 [1.000] +[kpt 0 32 3] 17.1168 [1.000] 18.2329 [0.001] 18.2329 [0.001] 18.2329 [0.001] 27.9612 [0.000] +[kpt 0 32 4] 27.9612 [0.000] 27.9612 [0.000] 33.7769 [0.000] 33.7769 [0.000] ------------ SPIN DOWN -------------- -[kpt 0 38 0] -67.0895 [1.000] -66.9398 [1.000] -33.2680 [1.000] -33.2680 [1.000] -33.2680 [1.000] -[kpt 0 38 1] -32.9392 [1.000] -32.9392 [1.000] -32.9392 [1.000] 9.8145 [1.000] 15.1425 [1.000] -[kpt 0 38 2] 15.1425 [1.000] 17.9336 [1.000] 17.9336 [1.000] 17.9336 [1.000] 19.9148 [0.000] -[kpt 0 38 3] 19.9148 [0.000] 20.6918 [0.000] 20.6918 [0.000] 20.6918 [0.000] 28.2529 [0.000] -[kpt 0 38 4] 28.2529 [0.000] 28.2529 [0.000] 34.8693 [0.000] 34.8693 [0.000] +[kpt 0 32 0] -67.0895 [1.000] -66.9399 [1.000] -33.2681 [1.000] -33.2681 [1.000] -33.2681 [1.000] +[kpt 0 32 1] -32.9392 [1.000] -32.9392 [1.000] -32.9392 [1.000] 9.8145 [1.000] 15.1425 [1.000] +[kpt 0 32 2] 15.1425 [1.000] 17.9336 [1.000] 17.9336 [1.000] 17.9336 [1.000] 19.9148 [0.000] +[kpt 0 32 3] 19.9148 [0.000] 20.6918 [0.000] 20.6918 [0.000] 20.6918 [0.000] 28.2529 [0.000] +[kpt 0 32 4] 28.2529 [0.000] 28.2529 [0.000] 34.8693 [0.000] 34.8693 [0.000] @@ -8726,19 +7746,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 1 38 0] -69.9772 [1.000] -69.8516 [1.000] -36.0688 [1.000] -36.0588 [1.000] -36.0588 [1.000] -[kpt 1 38 1] -35.7963 [1.000] -35.7861 [1.000] -35.7861 [1.000] 9.9882 [1.000] 13.4646 [1.000] -[kpt 1 38 2] 13.4652 [1.000] 15.8053 [1.000] 15.8053 [1.000] 15.8943 [1.000] 16.9705 [1.000] -[kpt 1 38 3] 17.1737 [1.000] 17.9704 [1.000] 17.9704 [1.000] 18.1361 [1.036] 26.0669 [0.000] -[kpt 1 38 4] 28.5653 [0.000] 28.5653 [0.000] 33.8638 [0.000] 34.9941 [0.000] +[kpt 1 32 0] -69.9772 [1.000] -69.8516 [1.000] -36.0688 [1.000] -36.0588 [1.000] -36.0588 [1.000] +[kpt 1 32 1] -35.7963 [1.000] -35.7861 [1.000] -35.7861 [1.000] 9.9882 [1.000] 13.4646 [1.000] +[kpt 1 32 2] 13.4652 [1.000] 15.8053 [1.000] 15.8053 [1.000] 15.8943 [1.000] 16.9705 [1.000] +[kpt 1 32 3] 17.1738 [1.000] 17.9704 [1.000] 17.9704 [1.000] 18.1361 [1.036] 26.0669 [0.000] +[kpt 1 32 4] 28.5653 [0.000] 28.5653 [0.000] 33.8639 [0.000] 34.9941 [0.000] ------------ SPIN DOWN -------------- -[kpt 1 38 0] -67.0829 [1.000] -66.9447 [1.000] -33.2665 [1.000] -33.2548 [1.000] -33.2548 [1.000] -[kpt 1 38 1] -32.9629 [1.000] -32.9509 [1.000] -32.9509 [1.000] 10.1398 [1.000] 15.2487 [1.000] -[kpt 1 38 2] 15.3072 [1.000] 17.9189 [1.000] 17.9189 [1.000] 18.0322 [1.000] 19.7214 [0.000] -[kpt 1 38 3] 19.9870 [0.000] 20.3340 [0.000] 20.3340 [0.000] 20.5803 [0.000] 26.6518 [0.000] -[kpt 1 38 4] 28.9558 [0.000] 28.9558 [0.000] 34.9265 [0.000] 35.8665 [0.000] +[kpt 1 32 0] -67.0830 [1.000] -66.9448 [1.000] -33.2665 [1.000] -33.2548 [1.000] -33.2548 [1.000] +[kpt 1 32 1] -32.9630 [1.000] -32.9510 [1.000] -32.9510 [1.000] 10.1397 [1.000] 15.2487 [1.000] +[kpt 1 32 2] 15.3072 [1.000] 17.9188 [1.000] 17.9188 [1.000] 18.0321 [1.000] 19.7214 [0.000] +[kpt 1 32 3] 19.9870 [0.000] 20.3340 [0.000] 20.3340 [0.000] 20.5802 [0.000] 26.6518 [0.000] +[kpt 1 32 4] 28.9558 [0.000] 28.9558 [0.000] 34.9265 [0.000] 35.8665 [0.000] @@ -8748,19 +7768,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 2 38 0] -69.9607 [1.000] -69.8645 [1.000] -36.0595 [1.000] -36.0253 [1.000] -36.0253 [1.000] -[kpt 2 38 1] -35.8513 [1.000] -35.8165 [1.000] -35.8165 [1.000] 10.9069 [1.000] 13.7826 [1.000] -[kpt 2 38 2] 13.8607 [1.000] 15.8318 [1.000] 15.8318 [1.000] 16.1464 [1.000] 16.5523 [1.000] -[kpt 2 38 3] 17.3355 [1.000] 17.3704 [1.000] 17.3704 [1.000] 17.8623 [1.000] 22.9534 [0.000] -[kpt 2 38 4] 30.1765 [0.000] 30.1765 [0.000] 34.1439 [0.000] 35.9933 [0.000] +[kpt 2 32 0] -69.9607 [1.000] -69.8646 [1.000] -36.0595 [1.000] -36.0253 [1.000] -36.0253 [1.000] +[kpt 2 32 1] -35.8513 [1.000] -35.8166 [1.000] -35.8166 [1.000] 10.9069 [1.000] 13.7826 [1.000] +[kpt 2 32 2] 13.8607 [1.000] 15.8318 [1.000] 15.8318 [1.000] 16.1464 [1.000] 16.5524 [1.000] +[kpt 2 32 3] 17.3356 [1.000] 17.3704 [1.000] 17.3704 [1.000] 17.8623 [1.000] 22.9534 [0.000] +[kpt 2 32 4] 30.1764 [0.000] 30.1764 [0.000] 34.1439 [0.000] 35.9933 [0.000] ------------ SPIN DOWN -------------- -[kpt 2 38 0] -67.0647 [1.000] -66.9589 [1.000] -33.2573 [1.000] -33.2174 [1.000] -33.2174 [1.000] -[kpt 2 38 1] -33.0255 [1.000] -32.9848 [1.000] -32.9848 [1.000] 11.0753 [1.000] 15.4107 [1.000] -[kpt 2 38 2] 15.7840 [1.000] 17.9139 [1.000] 17.9139 [1.000] 18.3155 [0.000] 19.1716 [0.000] -[kpt 2 38 3] 19.5754 [0.000] 19.5754 [0.000] 20.1732 [0.000] 20.2655 [0.000] 23.9700 [0.000] -[kpt 2 38 4] 30.7353 [0.000] 30.7353 [0.000] 35.1176 [0.000] 36.6976 [0.000] +[kpt 2 32 0] -67.0648 [1.000] -66.9590 [1.000] -33.2574 [1.000] -33.2174 [1.000] -33.2174 [1.000] +[kpt 2 32 1] -33.0256 [1.000] -32.9848 [1.000] -32.9848 [1.000] 11.0753 [1.000] 15.4107 [1.000] +[kpt 2 32 2] 15.7840 [1.000] 17.9139 [1.000] 17.9139 [1.000] 18.3155 [0.000] 19.1716 [0.000] +[kpt 2 32 3] 19.5753 [0.000] 19.5753 [0.000] 20.1732 [0.000] 20.2655 [0.000] 23.9700 [0.000] +[kpt 2 32 4] 30.7353 [0.000] 30.7353 [0.000] 35.1176 [0.000] 36.6976 [0.000] @@ -8770,19 +7790,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 3 38 0] -69.9368 [1.000] -69.8848 [1.000] -36.0344 [1.000] -35.9759 [1.000] -35.9759 [1.000] -[kpt 3 38 1] -35.9219 [1.000] -35.8629 [1.000] -35.8629 [1.000] 12.2339 [1.000] 13.9620 [1.000] -[kpt 3 38 2] 14.4638 [1.000] 15.9250 [1.000] 15.9567 [1.000] 15.9567 [1.000] 16.5291 [1.000] -[kpt 3 38 3] 16.7378 [1.000] 16.7378 [1.000] 17.4578 [1.000] 17.6374 [1.000] 20.1937 [0.000] -[kpt 3 38 4] 32.4474 [0.000] 32.4474 [0.000] 34.6741 [0.000] 36.6948 [0.000] +[kpt 3 32 0] -69.9369 [1.000] -69.8848 [1.000] -36.0344 [1.000] -35.9759 [1.000] -35.9759 [1.000] +[kpt 3 32 1] -35.9220 [1.000] -35.8629 [1.000] -35.8629 [1.000] 12.2339 [1.000] 13.9620 [1.000] +[kpt 3 32 2] 14.4639 [1.000] 15.9250 [1.000] 15.9567 [1.000] 15.9567 [1.000] 16.5291 [1.000] +[kpt 3 32 3] 16.7378 [1.000] 16.7378 [1.000] 17.4578 [1.000] 17.6374 [1.000] 20.1937 [0.000] +[kpt 3 32 4] 32.4474 [0.000] 32.4474 [0.000] 34.6741 [0.000] 36.6948 [0.000] ------------ SPIN DOWN -------------- -[kpt 3 38 0] -67.0384 [1.000] -66.9811 [1.000] -33.2307 [1.000] -33.1622 [1.000] -33.1622 [1.000] -[kpt 3 38 1] -33.1055 [1.000] -33.0363 [1.000] -33.0363 [1.000] 12.4826 [1.000] 15.1487 [1.000] -[kpt 3 38 2] 16.5202 [1.000] 18.0110 [1.000] 18.0110 [1.000] 18.3580 [0.000] 18.7471 [0.000] -[kpt 3 38 3] 18.8357 [0.000] 18.8357 [0.000] 19.8023 [0.000] 20.4209 [0.000] 21.8625 [0.000] -[kpt 3 38 4] 33.1239 [0.000] 33.1239 [0.000] 35.5010 [0.000] 37.2394 [0.000] +[kpt 3 32 0] -67.0385 [1.000] -66.9812 [1.000] -33.2307 [1.000] -33.1623 [1.000] -33.1623 [1.000] +[kpt 3 32 1] -33.1055 [1.000] -33.0364 [1.000] -33.0364 [1.000] 12.4826 [1.000] 15.1487 [1.000] +[kpt 3 32 2] 16.5202 [1.000] 18.0110 [1.000] 18.0110 [1.000] 18.3580 [0.000] 18.7471 [0.000] +[kpt 3 32 3] 18.8356 [0.000] 18.8356 [0.000] 19.8023 [0.000] 20.4209 [0.000] 21.8625 [0.000] +[kpt 3 32 4] 33.1239 [0.000] 33.1239 [0.000] 35.5010 [0.000] 37.2394 [0.000] @@ -8792,19 +7812,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 4 38 0] -69.9101 [1.000] -69.9101 [1.000] -35.9875 [1.000] -35.9875 [1.000] -35.9188 [1.000] -[kpt 4 38 1] -35.9188 [1.000] -35.9188 [1.000] -35.9188 [1.000] 13.4784 [1.000] 13.4785 [1.000] -[kpt 4 38 2] 15.1891 [1.000] 15.1891 [1.000] 16.2494 [1.000] 16.2494 [1.000] 16.2494 [1.000] -[kpt 4 38 3] 16.2494 [1.000] 16.9889 [1.000] 16.9889 [1.000] 18.3948 [0.000] 18.3949 [0.000] -[kpt 4 38 4] 35.1182 [0.000] 35.1182 [0.000] 35.1183 [0.000] 35.1183 [0.000] +[kpt 4 32 0] -69.9101 [1.000] -69.9101 [1.000] -35.9876 [1.000] -35.9875 [1.000] -35.9188 [1.000] +[kpt 4 32 1] -35.9188 [1.000] -35.9188 [1.000] -35.9188 [1.000] 13.4784 [1.000] 13.4785 [1.000] +[kpt 4 32 2] 15.1891 [1.000] 15.1891 [1.000] 16.2494 [1.000] 16.2494 [1.000] 16.2494 [1.000] +[kpt 4 32 3] 16.2494 [1.000] 16.9889 [1.000] 16.9889 [1.000] 18.3948 [0.000] 18.3949 [0.000] +[kpt 4 32 4] 35.1182 [0.000] 35.1182 [0.000] 35.1182 [0.000] 35.1182 [0.000] ------------ SPIN DOWN -------------- -[kpt 4 38 0] -67.0089 [1.000] -67.0089 [1.000] -33.1790 [1.000] -33.1790 [1.000] -33.0985 [1.000] -[kpt 4 38 1] -33.0985 [1.000] -33.0985 [1.000] -33.0985 [1.000] 14.0430 [1.000] 14.0430 [1.000] -[kpt 4 38 2] 17.4224 [1.000] 17.4224 [1.000] 18.3024 [0.000] 18.3024 [0.000] 18.3024 [0.000] -[kpt 4 38 3] 18.3024 [0.000] 19.2682 [0.000] 19.2682 [0.000] 20.8213 [0.000] 20.8213 [0.000] -[kpt 4 38 4] 35.8370 [0.000] 35.8370 [0.000] 35.8371 [0.000] 35.8371 [0.000] +[kpt 4 32 0] -67.0090 [1.000] -67.0090 [1.000] -33.1791 [1.000] -33.1791 [1.000] -33.0986 [1.000] +[kpt 4 32 1] -33.0986 [1.000] -33.0986 [1.000] -33.0986 [1.000] 14.0430 [1.000] 14.0430 [1.000] +[kpt 4 32 2] 17.4224 [1.000] 17.4224 [1.000] 18.3024 [0.000] 18.3024 [0.000] 18.3024 [0.000] +[kpt 4 32 3] 18.3024 [0.000] 19.2681 [0.000] 19.2681 [0.000] 20.8213 [0.000] 20.8213 [0.000] +[kpt 4 32 4] 35.8370 [0.000] 35.8370 [0.000] 35.8371 [0.000] 35.8371 [0.000] @@ -8814,19 +7834,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 5 38 0] -69.9717 [1.000] -69.8556 [1.000] -36.0874 [1.000] -36.0477 [1.000] -36.0280 [1.000] -[kpt 5 38 1] -35.8365 [1.000] -35.7958 [1.000] -35.7754 [1.000] 10.3013 [1.000] 13.5808 [1.000] -[kpt 5 38 2] 13.6156 [1.000] 15.6372 [1.000] 15.7780 [1.000] 16.1459 [1.000] 16.9739 [1.000] -[kpt 5 38 3] 17.1317 [1.000] 17.5337 [1.000] 17.7141 [1.000] 18.2722 [0.000] 26.1728 [0.000] -[kpt 5 38 4] 27.0132 [0.000] 29.1119 [0.000] 34.4656 [0.000] 36.1200 [0.000] +[kpt 5 32 0] -69.9717 [1.000] -69.8556 [1.000] -36.0875 [1.000] -36.0478 [1.000] -36.0280 [1.000] +[kpt 5 32 1] -35.8365 [1.000] -35.7958 [1.000] -35.7755 [1.000] 10.3013 [1.000] 13.5809 [1.000] +[kpt 5 32 2] 13.6156 [1.000] 15.6372 [1.000] 15.7780 [1.000] 16.1459 [1.000] 16.9739 [1.000] +[kpt 5 32 3] 17.1317 [1.000] 17.5337 [1.000] 17.7141 [1.000] 18.2722 [0.000] 26.1728 [0.000] +[kpt 5 32 4] 27.0132 [0.000] 29.1119 [0.000] 34.4656 [0.000] 36.1200 [0.000] ------------ SPIN DOWN -------------- -[kpt 5 38 0] -67.0768 [1.000] -66.9491 [1.000] -33.2875 [1.000] -33.2424 [1.000] -33.2207 [1.000] -[kpt 5 38 1] -33.0081 [1.000] -32.9617 [1.000] -32.9392 [1.000] 10.4572 [1.000] 15.4039 [1.000] -[kpt 5 38 2] 15.4130 [1.000] 17.7238 [1.000] 17.8715 [1.000] 18.3097 [0.000] 19.7166 [0.000] -[kpt 5 38 3] 19.8055 [0.000] 19.9320 [0.000] 19.9893 [0.000] 20.7366 [0.000] 26.8443 [0.000] -[kpt 5 38 4] 27.6907 [0.000] 29.5633 [0.000] 35.4007 [0.000] 36.8408 [0.000] +[kpt 5 32 0] -67.0769 [1.000] -66.9492 [1.000] -33.2876 [1.000] -33.2425 [1.000] -33.2208 [1.000] +[kpt 5 32 1] -33.0081 [1.000] -32.9618 [1.000] -32.9393 [1.000] 10.4572 [1.000] 15.4039 [1.000] +[kpt 5 32 2] 15.4130 [1.000] 17.7238 [1.000] 17.8715 [1.000] 18.3097 [0.000] 19.7166 [0.000] +[kpt 5 32 3] 19.8054 [0.000] 19.9321 [0.000] 19.9893 [0.000] 20.7365 [0.000] 26.8442 [0.000] +[kpt 5 32 4] 27.6907 [0.000] 29.5633 [0.000] 35.4008 [0.000] 36.8408 [0.000] @@ -8836,19 +7856,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 6 38 0] -69.9563 [1.000] -69.8674 [1.000] -36.0950 [1.000] -36.0166 [1.000] -35.9822 [1.000] -[kpt 6 38 1] -35.9036 [1.000] -35.8238 [1.000] -35.7885 [1.000] 11.1848 [1.000] 13.8684 [1.000] -[kpt 6 38 2] 14.0030 [1.000] 15.5343 [1.000] 15.7321 [1.000] 16.5157 [1.000] 16.7204 [1.000] -[kpt 6 38 3] 16.8784 [1.000] 17.1654 [1.000] 17.2737 [1.000] 18.1713 [0.046] 23.3044 [0.000] -[kpt 6 38 4] 28.0646 [0.000] 30.6090 [0.000] 34.8566 [0.000] 36.7885 [0.000] +[kpt 6 32 0] -69.9563 [1.000] -69.8675 [1.000] -36.0950 [1.000] -36.0167 [1.000] -35.9822 [1.000] +[kpt 6 32 1] -35.9036 [1.000] -35.8238 [1.000] -35.7886 [1.000] 11.1848 [1.000] 13.8684 [1.000] +[kpt 6 32 2] 14.0030 [1.000] 15.5343 [1.000] 15.7321 [1.000] 16.5157 [1.000] 16.7204 [1.000] +[kpt 6 32 3] 16.8784 [1.000] 17.1654 [1.000] 17.2738 [1.000] 18.1713 [0.046] 23.3044 [0.000] +[kpt 6 32 4] 28.0646 [0.000] 30.6090 [0.000] 34.8566 [0.000] 36.7885 [0.000] ------------ SPIN DOWN -------------- -[kpt 6 38 0] -67.0598 [1.000] -66.9620 [1.000] -33.2968 [1.000] -33.2077 [1.000] -33.1699 [1.000] -[kpt 6 38 1] -33.0838 [1.000] -32.9927 [1.000] -32.9539 [1.000] 11.3664 [1.000] 15.5586 [1.000] -[kpt 6 38 2] 15.8504 [1.000] 17.5837 [1.000] 17.7753 [1.000] 18.7208 [0.000] 19.0228 [0.000] -[kpt 6 38 3] 19.3278 [0.000] 19.3554 [0.000] 20.0987 [0.000] 20.6138 [0.000] 24.3567 [0.000] -[kpt 6 38 4] 28.8926 [0.000] 31.1797 [0.000] 35.6758 [0.000] 37.2565 [0.000] +[kpt 6 32 0] -67.0599 [1.000] -66.9621 [1.000] -33.2969 [1.000] -33.2077 [1.000] -33.1700 [1.000] +[kpt 6 32 1] -33.0839 [1.000] -32.9928 [1.000] -32.9540 [1.000] 11.3663 [1.000] 15.5586 [1.000] +[kpt 6 32 2] 15.8504 [1.000] 17.5836 [1.000] 17.7753 [1.000] 18.7208 [0.000] 19.0228 [0.000] +[kpt 6 32 3] 19.3278 [0.000] 19.3554 [0.000] 20.0987 [0.000] 20.6138 [0.000] 24.3567 [0.000] +[kpt 6 32 4] 28.8926 [0.000] 31.1796 [0.000] 35.6758 [0.000] 37.2565 [0.000] @@ -8858,19 +7878,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 7 38 0] -69.9341 [1.000] -69.8860 [1.000] -36.0811 [1.000] -35.9777 [1.000] -35.9708 [1.000] -[kpt 7 38 1] -35.9287 [1.000] -35.8664 [1.000] -35.8237 [1.000] 12.4287 [1.000] 14.0203 [1.000] -[kpt 7 38 2] 14.5382 [1.000] 15.5780 [1.000] 15.6022 [1.000] 16.2634 [1.000] 16.4566 [1.000] -[kpt 7 38 3] 16.7015 [1.000] 16.9537 [1.000] 17.5918 [1.000] 17.8555 [1.000] 20.4682 [0.000] -[kpt 7 38 4] 29.8796 [0.000] 32.7806 [0.000] 34.2764 [0.000] 35.4460 [0.000] +[kpt 7 32 0] -69.9341 [1.000] -69.8860 [1.000] -36.0811 [1.000] -35.9778 [1.000] -35.9709 [1.000] +[kpt 7 32 1] -35.9287 [1.000] -35.8665 [1.000] -35.8238 [1.000] 12.4287 [1.000] 14.0204 [1.000] +[kpt 7 32 2] 14.5382 [1.000] 15.5780 [1.000] 15.6023 [1.000] 16.2634 [1.000] 16.4566 [1.000] +[kpt 7 32 3] 16.7015 [1.000] 16.9537 [1.000] 17.5918 [1.000] 17.8555 [1.000] 20.4683 [0.000] +[kpt 7 32 4] 29.8796 [0.000] 32.7806 [0.000] 34.2764 [0.000] 35.4460 [0.000] ------------ SPIN DOWN -------------- -[kpt 7 38 0] -67.0354 [1.000] -66.9824 [1.000] -33.2823 [1.000] -33.1674 [1.000] -33.1565 [1.000] -[kpt 7 38 1] -33.1103 [1.000] -33.0402 [1.000] -32.9933 [1.000] 12.7203 [1.000] 15.2693 [1.000] -[kpt 7 38 2] 16.4982 [1.000] 17.5999 [1.000] 17.6343 [1.000] 18.3211 [0.000] 18.8660 [0.000] -[kpt 7 38 3] 18.8668 [0.000] 19.2117 [0.000] 20.2424 [0.000] 20.3675 [0.000] 22.0900 [0.000] -[kpt 7 38 4] 30.7643 [0.000] 33.4480 [0.000] 34.9646 [0.000] 36.1002 [0.000] +[kpt 7 32 0] -67.0355 [1.000] -66.9825 [1.000] -33.2824 [1.000] -33.1675 [1.000] -33.1566 [1.000] +[kpt 7 32 1] -33.1104 [1.000] -33.0402 [1.000] -32.9934 [1.000] 12.7203 [1.000] 15.2693 [1.000] +[kpt 7 32 2] 16.4982 [1.000] 17.5999 [1.000] 17.6343 [1.000] 18.3211 [0.000] 18.8660 [0.000] +[kpt 7 32 3] 18.8668 [0.000] 19.2116 [0.000] 20.2424 [0.000] 20.3675 [0.000] 22.0900 [0.000] +[kpt 7 32 4] 30.7642 [0.000] 33.4480 [0.000] 34.9646 [0.000] 36.1002 [0.000] @@ -8880,19 +7900,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.000000 0.125000 0 ------------- SPIN UP --------------- -[kpt 8 38 0] -69.9093 [1.000] -69.9093 [1.000] -36.0410 [1.000] -36.0410 [1.000] -35.9180 [1.000] -[kpt 8 38 1] -35.9180 [1.000] -35.8732 [1.000] -35.8732 [1.000] 13.5534 [1.000] 13.5535 [1.000] -[kpt 8 38 2] 15.1408 [1.000] 15.1408 [1.000] 15.8155 [1.000] 15.8155 [1.000] 16.4941 [1.000] -[kpt 8 38 3] 16.4941 [1.000] 17.4215 [1.000] 17.4215 [1.000] 18.4801 [0.000] 18.4802 [0.000] -[kpt 8 38 4] 31.9729 [0.000] 31.9729 [0.000] 35.3920 [0.000] 35.3921 [0.000] +[kpt 8 32 0] -69.9094 [1.000] -69.9093 [1.000] -36.0410 [1.000] -36.0410 [1.000] -35.9180 [1.000] +[kpt 8 32 1] -35.9180 [1.000] -35.8733 [1.000] -35.8733 [1.000] 13.5534 [1.000] 13.5535 [1.000] +[kpt 8 32 2] 15.1408 [1.000] 15.1408 [1.000] 15.8155 [1.000] 15.8155 [1.000] 16.4941 [1.000] +[kpt 8 32 3] 16.4941 [1.000] 17.4215 [1.000] 17.4215 [1.000] 18.4801 [0.000] 18.4802 [0.000] +[kpt 8 32 4] 31.9729 [0.000] 31.9729 [0.000] 35.3920 [0.000] 35.3920 [0.000] ------------ SPIN DOWN -------------- -[kpt 8 38 0] -67.0081 [1.000] -67.0081 [1.000] -33.2382 [1.000] -33.2381 [1.000] -33.0976 [1.000] -[kpt 8 38 1] -33.0975 [1.000] -33.0485 [1.000] -33.0485 [1.000] 14.2011 [1.000] 14.2012 [1.000] -[kpt 8 38 2] 17.1951 [1.000] 17.1952 [1.000] 17.8355 [1.000] 17.8355 [1.000] 18.6986 [0.000] -[kpt 8 38 3] 18.6986 [0.000] 19.7425 [0.000] 19.7425 [0.000] 20.8427 [0.000] 20.8427 [0.000] -[kpt 8 38 4] 32.8070 [0.000] 32.8071 [0.000] 36.1012 [0.000] 36.1013 [0.000] +[kpt 8 32 0] -67.0081 [1.000] -67.0081 [1.000] -33.2382 [1.000] -33.2382 [1.000] -33.0976 [1.000] +[kpt 8 32 1] -33.0976 [1.000] -33.0486 [1.000] -33.0486 [1.000] 14.2011 [1.000] 14.2011 [1.000] +[kpt 8 32 2] 17.1952 [1.000] 17.1952 [1.000] 17.8355 [1.000] 17.8355 [1.000] 18.6986 [0.000] +[kpt 8 32 3] 18.6986 [0.000] 19.7424 [0.000] 19.7424 [0.000] 20.8427 [0.000] 20.8428 [0.000] +[kpt 8 32 4] 32.8070 [0.000] 32.8070 [0.000] 36.1012 [0.000] 36.1012 [0.000] @@ -8902,19 +7922,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 9 38 0] -69.9440 [1.000] -69.8760 [1.000] -36.1280 [1.000] -35.9923 [1.000] -35.9823 [1.000] -[kpt 9 38 1] -35.9241 [1.000] -35.8446 [1.000] -35.7753 [1.000] 11.9285 [1.000] 13.9390 [1.000] -[kpt 9 38 2] 14.4779 [1.000] 15.2445 [1.000] 15.6846 [1.000] 16.1909 [1.000] 16.8181 [1.000] -[kpt 9 38 3] 16.9305 [1.000] 17.0315 [1.000] 17.1855 [1.000] 18.3675 [0.000] 23.2729 [0.000] -[kpt 9 38 4] 25.9702 [0.000] 31.8504 [0.000] 33.8371 [0.000] 35.1826 [0.000] +[kpt 9 32 0] -69.9441 [1.000] -69.8760 [1.000] -36.1280 [1.000] -35.9923 [1.000] -35.9824 [1.000] +[kpt 9 32 1] -35.9242 [1.000] -35.8447 [1.000] -35.7753 [1.000] 11.9285 [1.000] 13.9390 [1.000] +[kpt 9 32 2] 14.4780 [1.000] 15.2445 [1.000] 15.6846 [1.000] 16.1909 [1.000] 16.8181 [1.000] +[kpt 9 32 3] 16.9305 [1.000] 17.0315 [1.000] 17.1856 [1.000] 18.3675 [0.000] 23.2729 [0.000] +[kpt 9 32 4] 25.9702 [0.000] 31.8504 [0.000] 33.8370 [0.000] 35.1826 [0.000] ------------ SPIN DOWN -------------- -[kpt 9 38 0] -67.0463 [1.000] -66.9714 [1.000] -33.3344 [1.000] -33.1804 [1.000] -33.1724 [1.000] -[kpt 9 38 1] -33.1054 [1.000] -33.0159 [1.000] -32.9393 [1.000] 12.1820 [1.000] 15.6602 [1.000] -[kpt 9 38 2] 16.1894 [1.000] 17.2428 [1.000] 17.5710 [1.000] 18.2386 [0.000] 18.9968 [0.000] -[kpt 9 38 3] 19.3017 [0.000] 19.5827 [0.000] 20.0026 [0.000] 20.8456 [0.000] 24.3299 [0.000] -[kpt 9 38 4] 27.1492 [0.000] 32.4556 [0.000] 34.5344 [0.000] 35.8555 [0.000] +[kpt 9 32 0] -67.0464 [1.000] -66.9715 [1.000] -33.3344 [1.000] -33.1805 [1.000] -33.1725 [1.000] +[kpt 9 32 1] -33.1054 [1.000] -33.0159 [1.000] -32.9393 [1.000] 12.1819 [1.000] 15.6602 [1.000] +[kpt 9 32 2] 16.1894 [1.000] 17.2428 [1.000] 17.5710 [1.000] 18.2385 [0.000] 18.9968 [0.000] +[kpt 9 32 3] 19.3017 [0.000] 19.5827 [0.000] 20.0026 [0.000] 20.8455 [0.000] 24.3299 [0.000] +[kpt 9 32 4] 27.1492 [0.000] 32.4556 [0.000] 34.5344 [0.000] 35.8555 [0.000] @@ -8924,19 +7944,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 10 38 0] -69.9266 [1.000] -69.8898 [1.000] -36.1364 [1.000] -36.0579 [1.000] -35.9567 [1.000] -[kpt 10 38 1] -35.8768 [1.000] -35.8682 [1.000] -35.7875 [1.000] 12.8306 [1.000] 13.8532 [1.000] -[kpt 10 38 2] 15.0704 [1.000] 15.1327 [1.000] 15.6151 [1.000] 15.7927 [1.000] 16.7183 [1.000] -[kpt 10 38 3] 16.9152 [1.000] 17.4532 [1.000] 17.5401 [1.000] 18.2856 [0.000] 20.9432 [0.000] -[kpt 10 38 4] 26.9090 [0.000] 31.1228 [0.000] 33.7605 [0.000] 35.6144 [0.000] +[kpt 10 32 0] -69.9266 [1.000] -69.8898 [1.000] -36.1365 [1.000] -36.0579 [1.000] -35.9567 [1.000] +[kpt 10 32 1] -35.8768 [1.000] -35.8683 [1.000] -35.7875 [1.000] 12.8306 [1.000] 13.8532 [1.000] +[kpt 10 32 2] 15.0705 [1.000] 15.1327 [1.000] 15.6151 [1.000] 15.7927 [1.000] 16.7183 [1.000] +[kpt 10 32 3] 16.9152 [1.000] 17.4532 [1.000] 17.5401 [1.000] 18.2855 [0.000] 20.9433 [0.000] +[kpt 10 32 4] 26.9090 [0.000] 31.1228 [0.000] 33.7605 [0.000] 35.6144 [0.000] ------------ SPIN DOWN -------------- -[kpt 10 38 0] -67.0271 [1.000] -66.9865 [1.000] -33.3446 [1.000] -33.2574 [1.000] -33.1406 [1.000] -[kpt 10 38 1] -33.0515 [1.000] -33.0431 [1.000] -32.9530 [1.000] 13.3307 [1.000] 15.2963 [1.000] -[kpt 10 38 2] 16.7625 [1.000] 17.0956 [1.000] 17.4553 [1.000] 17.5970 [1.000] 19.0395 [0.000] -[kpt 10 38 3] 19.4439 [0.000] 19.8796 [0.000] 20.2214 [0.000] 20.7456 [0.000] 22.4005 [0.000] -[kpt 10 38 4] 28.0833 [0.000] 32.0066 [0.000] 34.4103 [0.000] 36.0973 [0.000] +[kpt 10 32 0] -67.0271 [1.000] -66.9866 [1.000] -33.3447 [1.000] -33.2575 [1.000] -33.1407 [1.000] +[kpt 10 32 1] -33.0516 [1.000] -33.0432 [1.000] -32.9531 [1.000] 13.3306 [1.000] 15.2963 [1.000] +[kpt 10 32 2] 16.7625 [1.000] 17.0956 [1.000] 17.4553 [1.000] 17.5970 [1.000] 19.0395 [0.000] +[kpt 10 32 3] 19.4439 [0.000] 19.8795 [0.000] 20.2214 [0.000] 20.7456 [0.000] 22.4005 [0.000] +[kpt 10 32 4] 28.0833 [0.000] 32.0066 [0.000] 34.4103 [0.000] 36.0973 [0.000] @@ -8946,19 +7966,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.000000 0.250000 0 ------------- SPIN UP --------------- -[kpt 11 38 0] -69.9074 [1.000] -69.9074 [1.000] -36.1128 [1.000] -36.1127 [1.000] -35.9160 [1.000] -[kpt 11 38 1] -35.9160 [1.000] -35.8205 [1.000] -35.8205 [1.000] 13.4997 [1.000] 13.4997 [1.000] -[kpt 11 38 2] 15.2511 [1.000] 15.2511 [1.000] 15.5820 [1.000] 15.5821 [1.000] 16.8594 [1.000] -[kpt 11 38 3] 16.8594 [1.000] 17.9823 [1.000] 17.9823 [1.000] 18.6755 [0.000] 18.6757 [0.000] -[kpt 11 38 4] 28.7935 [0.000] 28.7936 [0.000] 36.1796 [0.000] 36.4084 [0.000] +[kpt 11 32 0] -69.9075 [1.000] -69.9075 [1.000] -36.1128 [1.000] -36.1128 [1.000] -35.9160 [1.000] +[kpt 11 32 1] -35.9160 [1.000] -35.8206 [1.000] -35.8206 [1.000] 13.4997 [1.000] 13.4997 [1.000] +[kpt 11 32 2] 15.2511 [1.000] 15.2511 [1.000] 15.5820 [1.000] 15.5821 [1.000] 16.8595 [1.000] +[kpt 11 32 3] 16.8595 [1.000] 17.9823 [1.000] 17.9823 [1.000] 18.6756 [0.000] 18.6757 [0.000] +[kpt 11 32 4] 28.7935 [0.000] 28.7935 [0.000] 36.1796 [0.000] 36.4085 [0.000] ------------ SPIN DOWN -------------- -[kpt 11 38 0] -67.0059 [1.000] -67.0059 [1.000] -33.3187 [1.000] -33.3187 [1.000] -33.0952 [1.000] -[kpt 11 38 1] -33.0952 [1.000] -32.9900 [1.000] -32.9900 [1.000] 14.4753 [1.000] 14.4754 [1.000] -[kpt 11 38 2] 17.2060 [1.000] 17.2060 [1.000] 17.2452 [1.000] 17.2452 [1.000] 19.2746 [0.000] -[kpt 11 38 3] 19.2746 [0.000] 20.3891 [0.000] 20.3891 [0.000] 20.8399 [0.000] 20.8400 [0.000] -[kpt 11 38 4] 29.8423 [0.000] 29.8423 [0.000] 36.6899 [0.000] 36.8615 [0.000] +[kpt 11 32 0] -67.0060 [1.000] -67.0060 [1.000] -33.3188 [1.000] -33.3188 [1.000] -33.0953 [1.000] +[kpt 11 32 1] -33.0953 [1.000] -32.9900 [1.000] -32.9900 [1.000] 14.4753 [1.000] 14.4753 [1.000] +[kpt 11 32 2] 17.2060 [1.000] 17.2060 [1.000] 17.2452 [1.000] 17.2452 [1.000] 19.2746 [0.000] +[kpt 11 32 3] 19.2746 [0.000] 20.3891 [0.000] 20.3891 [0.000] 20.8400 [0.000] 20.8400 [0.000] +[kpt 11 32 4] 29.8422 [0.000] 29.8423 [0.000] 36.6899 [0.000] 36.8620 [0.000] @@ -8968,19 +7988,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.000000 0.375000 0 ------------- SPIN UP --------------- -[kpt 12 38 0] -69.9163 [1.000] -69.8964 [1.000] -36.1684 [1.000] -36.1261 [1.000] -35.9365 [1.000] -[kpt 12 38 1] -35.8932 [1.000] -35.8190 [1.000] -35.7752 [1.000] 13.1076 [1.000] 13.5491 [1.000] -[kpt 12 38 2] 14.8721 [1.000] 15.1180 [1.000] 15.8822 [1.000] 16.7313 [1.000] 16.8758 [1.000] -[kpt 12 38 3] 17.1975 [1.000] 17.2662 [1.000] 18.0388 [1.000] 18.4639 [0.000] 20.5148 [0.000] -[kpt 12 38 4] 25.5483 [0.000] 28.4220 [0.000] 35.3219 [0.000] 35.8206 [0.000] +[kpt 12 32 0] -69.9163 [1.000] -69.8964 [1.000] -36.1684 [1.000] -36.1261 [1.000] -35.9365 [1.000] +[kpt 12 32 1] -35.8932 [1.000] -35.8191 [1.000] -35.7752 [1.000] 13.1076 [1.000] 13.5491 [1.000] +[kpt 12 32 2] 14.8721 [1.000] 15.1180 [1.000] 15.8822 [1.000] 16.7313 [1.000] 16.8758 [1.000] +[kpt 12 32 3] 17.1975 [1.000] 17.2662 [1.000] 18.0388 [1.000] 18.4639 [0.000] 20.5148 [0.000] +[kpt 12 32 4] 25.5483 [0.000] 28.4220 [0.000] 35.3219 [0.000] 35.8206 [0.000] ------------ SPIN DOWN -------------- -[kpt 12 38 0] -67.0157 [1.000] -66.9937 [1.000] -33.3810 [1.000] -33.3340 [1.000] -33.1179 [1.000] -[kpt 12 38 1] -33.0697 [1.000] -32.9884 [1.000] -32.9394 [1.000] 14.0208 [1.000] 14.9801 [1.000] -[kpt 12 38 2] 16.7934 [1.000] 17.0467 [1.000] 17.4716 [1.000] 17.7551 [1.000] 19.3632 [0.000] -[kpt 12 38 3] 19.7340 [0.000] 20.1174 [0.000] 20.4559 [0.000] 20.9560 [0.000] 21.8433 [0.000] -[kpt 12 38 4] 26.9930 [0.000] 29.5235 [0.000] 35.9613 [0.000] 36.0914 [0.000] +[kpt 12 32 0] -67.0157 [1.000] -66.9938 [1.000] -33.3811 [1.000] -33.3341 [1.000] -33.1180 [1.000] +[kpt 12 32 1] -33.0698 [1.000] -32.9884 [1.000] -32.9394 [1.000] 14.0208 [1.000] 14.9801 [1.000] +[kpt 12 32 2] 16.7934 [1.000] 17.0466 [1.000] 17.4716 [1.000] 17.7551 [1.000] 19.3632 [0.000] +[kpt 12 32 3] 19.7340 [0.000] 20.1175 [0.000] 20.4559 [0.000] 20.9559 [0.000] 21.8433 [0.000] +[kpt 12 32 4] 26.9930 [0.000] 29.5235 [0.000] 35.9613 [0.000] 36.0914 [0.000] @@ -8990,19 +8010,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.000000 0.375000 0 ------------- SPIN UP --------------- -[kpt 13 38 0] -69.9056 [1.000] -69.9056 [1.000] -36.1657 [1.000] -36.1656 [1.000] -35.9140 [1.000] -[kpt 13 38 1] -35.9140 [1.000] -35.7867 [1.000] -35.7866 [1.000] 13.2965 [1.000] 13.2966 [1.000] -[kpt 13 38 2] 14.8610 [1.000] 14.8610 [1.000] 16.5966 [1.000] 16.5967 [1.000] 17.0909 [1.000] -[kpt 13 38 3] 17.0909 [1.000] 18.3683 [0.000] 18.3683 [0.000] 18.7577 [0.000] 18.7578 [0.000] -[kpt 13 38 4] 26.4038 [0.000] 26.4038 [0.000] 36.2677 [0.000] 36.2677 [0.000] +[kpt 13 32 0] -69.9056 [1.000] -69.9056 [1.000] -36.1657 [1.000] -36.1657 [1.000] -35.9141 [1.000] +[kpt 13 32 1] -35.9141 [1.000] -35.7867 [1.000] -35.7867 [1.000] 13.2965 [1.000] 13.2966 [1.000] +[kpt 13 32 2] 14.8610 [1.000] 14.8610 [1.000] 16.5966 [1.000] 16.5967 [1.000] 17.0909 [1.000] +[kpt 13 32 3] 17.0909 [1.000] 18.3683 [0.000] 18.3683 [0.000] 18.7577 [0.000] 18.7578 [0.000] +[kpt 13 32 4] 26.4038 [0.000] 26.4038 [0.000] 36.2677 [0.000] 36.2677 [0.000] ------------ SPIN DOWN -------------- -[kpt 13 38 0] -67.0038 [1.000] -67.0038 [1.000] -33.3783 [1.000] -33.3783 [1.000] -33.0928 [1.000] -[kpt 13 38 1] -33.0928 [1.000] -32.9522 [1.000] -32.9522 [1.000] 14.5548 [1.000] 14.5548 [1.000] -[kpt 13 38 2] 16.7695 [1.000] 16.7695 [1.000] 17.9993 [1.000] 17.9993 [1.000] 19.6686 [0.000] -[kpt 13 38 3] 19.6686 [0.000] 20.5905 [0.000] 20.5906 [0.000] 20.8418 [0.000] 20.8418 [0.000] -[kpt 13 38 4] 27.7408 [0.000] 27.7408 [0.000] 36.3547 [0.000] 36.3547 [0.000] +[kpt 13 32 0] -67.0039 [1.000] -67.0039 [1.000] -33.3784 [1.000] -33.3784 [1.000] -33.0929 [1.000] +[kpt 13 32 1] -33.0929 [1.000] -32.9523 [1.000] -32.9523 [1.000] 14.5548 [1.000] 14.5548 [1.000] +[kpt 13 32 2] 16.7694 [1.000] 16.7695 [1.000] 17.9993 [1.000] 17.9993 [1.000] 19.6686 [0.000] +[kpt 13 32 3] 19.6686 [0.000] 20.5905 [0.000] 20.5906 [0.000] 20.8417 [0.000] 20.8417 [0.000] +[kpt 13 32 4] 27.7408 [0.000] 27.7408 [0.000] 36.3547 [0.000] 36.3547 [0.000] @@ -9012,19 +8032,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.000000 0.500000 0 ------------- SPIN UP --------------- -[kpt 14 38 0] -69.9048 [1.000] -69.9048 [1.000] -36.1850 [1.000] -36.1850 [1.000] -35.9132 [1.000] -[kpt 14 38 1] -35.9132 [1.000] -35.7751 [1.000] -35.7751 [1.000] 13.2033 [1.000] 13.2033 [1.000] -[kpt 14 38 2] 14.7232 [1.000] 14.7232 [1.000] 17.1523 [1.000] 17.1523 [1.000] 17.3081 [1.000] -[kpt 14 38 3] 17.3081 [1.000] 18.5042 [0.000] 18.5042 [0.000] 18.6226 [0.000] 18.6226 [0.000] -[kpt 14 38 4] 25.4577 [0.000] 25.4577 [0.000] 36.1959 [0.000] 36.1959 [0.000] +[kpt 14 32 0] -69.9048 [1.000] -69.9048 [1.000] -36.1851 [1.000] -36.1851 [1.000] -35.9133 [1.000] +[kpt 14 32 1] -35.9133 [1.000] -35.7751 [1.000] -35.7751 [1.000] 13.2033 [1.000] 13.2033 [1.000] +[kpt 14 32 2] 14.7232 [1.000] 14.7232 [1.000] 17.1523 [1.000] 17.1524 [1.000] 17.3082 [1.000] +[kpt 14 32 3] 17.3082 [1.000] 18.5042 [0.000] 18.5042 [0.000] 18.6226 [0.000] 18.6226 [0.000] +[kpt 14 32 4] 25.4577 [0.000] 25.4577 [0.000] 36.1959 [0.000] 36.1959 [0.000] ------------ SPIN DOWN -------------- -[kpt 14 38 0] -67.0029 [1.000] -67.0029 [1.000] -33.4002 [1.000] -33.4002 [1.000] -33.0919 [1.000] -[kpt 14 38 1] -33.0919 [1.000] -32.9394 [1.000] -32.9393 [1.000] 14.5400 [1.000] 14.5400 [1.000] -[kpt 14 38 2] 16.6155 [1.000] 16.6155 [1.000] 18.7131 [0.000] 18.7131 [0.000] 19.8010 [0.000] -[kpt 14 38 3] 19.8010 [0.000] 20.1796 [0.000] 20.1796 [0.000] 21.0021 [0.000] 21.0021 [0.000] -[kpt 14 38 4] 26.9766 [0.000] 26.9767 [0.000] 36.1950 [0.000] 36.1950 [0.000] +[kpt 14 32 0] -67.0030 [1.000] -67.0030 [1.000] -33.4003 [1.000] -33.4003 [1.000] -33.0919 [1.000] +[kpt 14 32 1] -33.0919 [1.000] -32.9394 [1.000] -32.9394 [1.000] 14.5400 [1.000] 14.5400 [1.000] +[kpt 14 32 2] 16.6155 [1.000] 16.6155 [1.000] 18.7131 [0.000] 18.7131 [0.000] 19.8010 [0.000] +[kpt 14 32 3] 19.8010 [0.000] 20.1796 [0.000] 20.1796 [0.000] 21.0021 [0.000] 21.0021 [0.000] +[kpt 14 32 4] 26.9766 [0.000] 26.9766 [0.000] 36.1950 [0.000] 36.1950 [0.000] @@ -9034,19 +8054,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 15 38 0] -69.9665 [1.000] -69.8593 [1.000] -36.0750 [1.000] -36.0750 [1.000] -35.9924 [1.000] -[kpt 15 38 1] -35.8712 [1.000] -35.7867 [1.000] -35.7867 [1.000] 10.6072 [1.000] 13.7289 [1.000] -[kpt 15 38 2] 13.7289 [1.000] 15.5996 [1.000] 15.5996 [1.000] 16.4093 [1.000] 16.9856 [1.000] -[kpt 15 38 3] 17.0464 [1.000] 17.0464 [1.000] 18.0124 [1.000] 18.0124 [1.000] 26.6988 [0.000] -[kpt 15 38 4] 26.6988 [0.000] 27.8035 [0.000] 36.2992 [0.000] 36.2992 [0.000] +[kpt 15 32 0] -69.9665 [1.000] -69.8593 [1.000] -36.0750 [1.000] -36.0750 [1.000] -35.9924 [1.000] +[kpt 15 32 1] -35.8712 [1.000] -35.7867 [1.000] -35.7867 [1.000] 10.6072 [1.000] 13.7289 [1.000] +[kpt 15 32 2] 13.7289 [1.000] 15.5996 [1.000] 15.5996 [1.000] 16.4093 [1.000] 16.9855 [1.000] +[kpt 15 32 3] 17.0464 [1.000] 17.0464 [1.000] 18.0124 [1.000] 18.0124 [1.000] 26.6988 [0.000] +[kpt 15 32 4] 26.6988 [0.000] 27.8035 [0.000] 36.2992 [0.000] 36.2992 [0.000] ------------ SPIN DOWN -------------- -[kpt 15 38 0] -67.0711 [1.000] -66.9531 [1.000] -33.2735 [1.000] -33.2735 [1.000] -33.1808 [1.000] -[kpt 15 38 1] -33.0469 [1.000] -32.9517 [1.000] -32.9517 [1.000] 10.7683 [1.000] 15.5377 [1.000] -[kpt 15 38 2] 15.5377 [1.000] 17.6683 [1.000] 17.6683 [1.000] 18.5907 [0.000] 19.1044 [0.000] -[kpt 15 38 3] 19.8122 [0.000] 19.8122 [0.000] 20.3927 [0.000] 20.3927 [0.000] 27.4605 [0.000] -[kpt 15 38 4] 27.4605 [0.000] 28.4657 [0.000] 36.9926 [0.000] 36.9926 [0.000] +[kpt 15 32 0] -67.0712 [1.000] -66.9532 [1.000] -33.2736 [1.000] -33.2736 [1.000] -33.1808 [1.000] +[kpt 15 32 1] -33.0470 [1.000] -32.9518 [1.000] -32.9518 [1.000] 10.7683 [1.000] 15.5377 [1.000] +[kpt 15 32 2] 15.5377 [1.000] 17.6682 [1.000] 17.6682 [1.000] 18.5907 [0.000] 19.1044 [0.000] +[kpt 15 32 3] 19.8122 [0.000] 19.8122 [0.000] 20.3926 [0.000] 20.3926 [0.000] 27.4605 [0.000] +[kpt 15 32 4] 27.4605 [0.000] 28.4657 [0.000] 36.9926 [0.000] 36.9926 [0.000] @@ -9056,19 +8076,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 16 38 0] -69.9521 [1.000] -69.8700 [1.000] -36.0954 [1.000] -36.0396 [1.000] -35.9444 [1.000] -[kpt 16 38 1] -35.9367 [1.000] -35.8189 [1.000] -35.7900 [1.000] 11.4635 [1.000] 14.0481 [1.000] -[kpt 16 38 2] 14.0571 [1.000] 15.4532 [1.000] 15.4997 [1.000] 16.3218 [1.000] 16.8211 [1.000] -[kpt 16 38 3] 16.8555 [1.000] 17.2300 [1.000] 17.4422 [1.000] 18.0633 [1.000] 23.6946 [0.000] -[kpt 16 38 4] 28.0480 [0.000] 28.7518 [0.000] 36.5016 [0.000] 36.8665 [0.000] +[kpt 16 32 0] -69.9522 [1.000] -69.8701 [1.000] -36.0955 [1.000] -36.0397 [1.000] -35.9444 [1.000] +[kpt 16 32 1] -35.9367 [1.000] -35.8190 [1.000] -35.7900 [1.000] 11.4635 [1.000] 14.0481 [1.000] +[kpt 16 32 2] 14.0571 [1.000] 15.4532 [1.000] 15.4997 [1.000] 16.3218 [1.000] 16.8211 [1.000] +[kpt 16 32 3] 16.8555 [1.000] 17.2300 [1.000] 17.4422 [1.000] 18.0633 [1.000] 23.6946 [0.000] +[kpt 16 32 4] 28.0480 [0.000] 28.7518 [0.000] 36.5016 [0.000] 36.8665 [0.000] ------------ SPIN DOWN -------------- -[kpt 16 38 0] -67.0553 [1.000] -66.9649 [1.000] -33.2974 [1.000] -33.2340 [1.000] -33.1273 [1.000] -[kpt 16 38 1] -33.1208 [1.000] -32.9876 [1.000] -32.9555 [1.000] 11.6557 [1.000] 15.7249 [1.000] -[kpt 16 38 2] 15.9139 [1.000] 17.4673 [1.000] 17.5279 [1.000] 18.3316 [0.000] 19.0693 [0.000] -[kpt 16 38 3] 19.4845 [0.000] 19.7040 [0.000] 20.0417 [0.000] 20.4696 [0.000] 24.7957 [0.000] -[kpt 16 38 4] 28.9415 [0.000] 29.4938 [0.000] 36.9595 [0.000] 37.4854 [0.000] +[kpt 16 32 0] -67.0553 [1.000] -66.9650 [1.000] -33.2974 [1.000] -33.2340 [1.000] -33.1274 [1.000] +[kpt 16 32 1] -33.1209 [1.000] -32.9877 [1.000] -32.9556 [1.000] 11.6557 [1.000] 15.7249 [1.000] +[kpt 16 32 2] 15.9139 [1.000] 17.4673 [1.000] 17.5279 [1.000] 18.3315 [0.000] 19.0692 [0.000] +[kpt 16 32 3] 19.4845 [0.000] 19.7039 [0.000] 20.0417 [0.000] 20.4695 [0.000] 24.7957 [0.000] +[kpt 16 32 4] 28.9415 [0.000] 29.4938 [0.000] 36.9595 [0.000] 37.4854 [0.000] @@ -9078,19 +8098,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 17 38 0] -69.9315 [1.000] -69.8871 [1.000] -36.0933 [1.000] -36.0067 [1.000] -35.9875 [1.000] -[kpt 17 38 1] -35.8951 [1.000] -35.8680 [1.000] -35.8124 [1.000] 12.6416 [1.000] 14.1762 [1.000] -[kpt 17 38 2] 14.5071 [1.000] 15.3249 [1.000] 15.5207 [1.000] 15.8985 [1.000] 16.5835 [1.000] -[kpt 17 38 3] 16.8921 [1.000] 17.2735 [1.000] 17.6422 [1.000] 17.8555 [1.000] 20.8302 [0.000] -[kpt 17 38 4] 29.8448 [0.000] 30.4289 [0.000] 34.0565 [0.000] 35.0365 [0.000] +[kpt 17 32 0] -69.9315 [1.000] -69.8871 [1.000] -36.0934 [1.000] -36.0068 [1.000] -35.9875 [1.000] +[kpt 17 32 1] -35.8952 [1.000] -35.8681 [1.000] -35.8125 [1.000] 12.6416 [1.000] 14.1762 [1.000] +[kpt 17 32 2] 14.5071 [1.000] 15.3250 [1.000] 15.5207 [1.000] 15.8985 [1.000] 16.5835 [1.000] +[kpt 17 32 3] 16.8921 [1.000] 17.2735 [1.000] 17.6422 [1.000] 17.8555 [1.000] 20.8302 [0.000] +[kpt 17 32 4] 29.8448 [0.000] 30.4289 [0.000] 34.0565 [0.000] 35.0365 [0.000] ------------ SPIN DOWN -------------- -[kpt 17 38 0] -67.0325 [1.000] -66.9836 [1.000] -33.2960 [1.000] -33.1997 [1.000] -33.1757 [1.000] -[kpt 17 38 1] -33.0726 [1.000] -33.0423 [1.000] -32.9806 [1.000] 12.9647 [1.000] 15.4252 [1.000] -[kpt 17 38 2] 16.4482 [1.000] 17.3249 [1.000] 17.4639 [1.000] 17.8980 [1.000] 19.0814 [0.000] -[kpt 17 38 3] 19.1205 [0.000] 19.6016 [0.000] 20.2627 [0.000] 20.3378 [0.000] 22.4408 [0.000] -[kpt 17 38 4] 30.7815 [0.000] 31.1888 [0.000] 34.7367 [0.000] 35.6549 [0.000] +[kpt 17 32 0] -67.0326 [1.000] -66.9837 [1.000] -33.2961 [1.000] -33.1998 [1.000] -33.1757 [1.000] +[kpt 17 32 1] -33.0727 [1.000] -33.0424 [1.000] -32.9807 [1.000] 12.9647 [1.000] 15.4252 [1.000] +[kpt 17 32 2] 16.4482 [1.000] 17.3248 [1.000] 17.4638 [1.000] 17.8980 [1.000] 19.0814 [0.000] +[kpt 17 32 3] 19.1204 [0.000] 19.6015 [0.000] 20.2627 [0.000] 20.3378 [0.000] 22.4408 [0.000] +[kpt 17 32 4] 30.7815 [0.000] 31.1888 [0.000] 34.7367 [0.000] 35.6549 [0.000] @@ -9100,19 +8120,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 18]: 0.125000 0.125000 0 ------------- SPIN UP --------------- -[kpt 18 38 0] -69.9085 [1.000] -69.9085 [1.000] -36.0629 [1.000] -36.0629 [1.000] -35.9271 [1.000] -[kpt 18 38 1] -35.9271 [1.000] -35.8494 [1.000] -35.8493 [1.000] 13.6810 [1.000] 13.6810 [1.000] -[kpt 18 38 2] 14.9851 [1.000] 14.9851 [1.000] 15.7329 [1.000] 15.7329 [1.000] 16.5723 [1.000] -[kpt 18 38 3] 16.5723 [1.000] 17.5421 [1.000] 17.5421 [1.000] 18.7539 [0.000] 18.7540 [0.000] -[kpt 18 38 4] 31.8623 [0.000] 31.8623 [0.000] 32.5391 [0.000] 32.5391 [0.000] +[kpt 18 32 0] -69.9086 [1.000] -69.9086 [1.000] -36.0630 [1.000] -36.0629 [1.000] -35.9272 [1.000] +[kpt 18 32 1] -35.9272 [1.000] -35.8494 [1.000] -35.8494 [1.000] 13.6810 [1.000] 13.6810 [1.000] +[kpt 18 32 2] 14.9851 [1.000] 14.9851 [1.000] 15.7329 [1.000] 15.7329 [1.000] 16.5723 [1.000] +[kpt 18 32 3] 16.5723 [1.000] 17.5421 [1.000] 17.5421 [1.000] 18.7539 [0.000] 18.7540 [0.000] +[kpt 18 32 4] 31.8623 [0.000] 31.8623 [0.000] 32.5391 [0.000] 32.5391 [0.000] ------------ SPIN DOWN -------------- -[kpt 18 38 0] -67.0072 [1.000] -67.0072 [1.000] -33.2626 [1.000] -33.2626 [1.000] -33.1082 [1.000] -[kpt 18 38 1] -33.1082 [1.000] -33.0217 [1.000] -33.0217 [1.000] 14.3792 [1.000] 14.3792 [1.000] -[kpt 18 38 2] 16.9766 [1.000] 16.9766 [1.000] 17.6607 [1.000] 17.6607 [1.000] 18.8871 [0.000] -[kpt 18 38 3] 18.8871 [0.000] 19.9953 [0.000] 19.9953 [0.000] 20.9822 [0.000] 20.9823 [0.000] -[kpt 18 38 4] 32.7211 [0.000] 32.7212 [0.000] 33.2511 [0.000] 33.2511 [0.000] +[kpt 18 32 0] -67.0073 [1.000] -67.0073 [1.000] -33.2627 [1.000] -33.2627 [1.000] -33.1083 [1.000] +[kpt 18 32 1] -33.1083 [1.000] -33.0218 [1.000] -33.0218 [1.000] 14.3792 [1.000] 14.3792 [1.000] +[kpt 18 32 2] 16.9766 [1.000] 16.9766 [1.000] 17.6607 [1.000] 17.6607 [1.000] 18.8871 [0.000] +[kpt 18 32 3] 18.8871 [0.000] 19.9953 [0.000] 19.9953 [0.000] 20.9822 [0.000] 20.9823 [0.000] +[kpt 18 32 4] 32.7211 [0.000] 32.7212 [0.000] 33.2511 [0.000] 33.2511 [0.000] @@ -9122,19 +8142,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 19]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 19 38 0] -69.9407 [1.000] -69.8778 [1.000] -36.1140 [1.000] -36.0262 [1.000] -36.0012 [1.000] -[kpt 19 38 1] -35.8950 [1.000] -35.8374 [1.000] -35.7881 [1.000] 12.2065 [1.000] 14.1357 [1.000] -[kpt 19 38 2] 14.5174 [1.000] 15.1853 [1.000] 15.3991 [1.000] 15.6981 [1.000] 16.9777 [1.000] -[kpt 19 38 3] 17.1715 [1.000] 17.2083 [1.000] 17.4395 [1.000] 18.0908 [0.997] 23.8333 [0.000] -[kpt 19 38 4] 26.0487 [0.000] 29.4424 [0.000] 33.9813 [0.000] 36.9671 [0.000] +[kpt 19 32 0] -69.9407 [1.000] -69.8779 [1.000] -36.1140 [1.000] -36.0263 [1.000] -36.0013 [1.000] +[kpt 19 32 1] -35.8950 [1.000] -35.8375 [1.000] -35.7881 [1.000] 12.2065 [1.000] 14.1357 [1.000] +[kpt 19 32 2] 14.5174 [1.000] 15.1853 [1.000] 15.3991 [1.000] 15.6981 [1.000] 16.9777 [1.000] +[kpt 19 32 3] 17.1716 [1.000] 17.2083 [1.000] 17.4395 [1.000] 18.0908 [0.997] 23.8333 [0.000] +[kpt 19 32 4] 26.0487 [0.000] 29.4424 [0.000] 33.9813 [0.000] 36.9671 [0.000] ------------ SPIN DOWN -------------- -[kpt 19 38 0] -67.0426 [1.000] -66.9734 [1.000] -33.3186 [1.000] -33.2192 [1.000] -33.1934 [1.000] -[kpt 19 38 1] -33.0723 [1.000] -33.0082 [1.000] -32.9535 [1.000] 12.4640 [1.000] 15.8671 [1.000] -[kpt 19 38 2] 16.2297 [1.000] 17.1567 [1.000] 17.3119 [1.000] 17.6238 [1.000] 19.4952 [0.000] -[kpt 19 38 3] 19.6540 [0.000] 19.6883 [0.000] 19.9766 [0.000] 20.5133 [0.000] 24.9535 [0.000] -[kpt 19 38 4] 27.2046 [0.000] 30.2289 [0.000] 34.6459 [0.000] 37.3121 [0.000] +[kpt 19 32 0] -67.0427 [1.000] -66.9735 [1.000] -33.3187 [1.000] -33.2193 [1.000] -33.1935 [1.000] +[kpt 19 32 1] -33.0724 [1.000] -33.0083 [1.000] -32.9536 [1.000] 12.4640 [1.000] 15.8671 [1.000] +[kpt 19 32 2] 16.2297 [1.000] 17.1567 [1.000] 17.3119 [1.000] 17.6238 [1.000] 19.4952 [0.000] +[kpt 19 32 3] 19.6540 [0.000] 19.6883 [0.000] 19.9766 [0.000] 20.5133 [0.000] 24.9535 [0.000] +[kpt 19 32 4] 27.2046 [0.000] 30.2289 [0.000] 34.6459 [0.000] 37.3121 [0.000] @@ -9144,19 +8164,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 20]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 20 38 0] -69.9244 [1.000] -69.8904 [1.000] -36.1262 [1.000] -36.0655 [1.000] -35.9822 [1.000] -[kpt 20 38 1] -35.8776 [1.000] -35.8514 [1.000] -35.7957 [1.000] 13.0857 [1.000] 14.0601 [1.000] -[kpt 20 38 2] 14.9363 [1.000] 15.0513 [1.000] 15.4470 [1.000] 15.5048 [1.000] 16.9131 [1.000] -[kpt 20 38 3] 16.9303 [1.000] 17.3484 [1.000] 17.9989 [1.000] 18.1468 [0.855] 21.5010 [0.000] -[kpt 20 38 4] 27.0503 [0.000] 30.9109 [0.000] 31.2869 [0.000] 35.0474 [0.000] +[kpt 20 32 0] -69.9245 [1.000] -69.8905 [1.000] -36.1262 [1.000] -36.0656 [1.000] -35.9823 [1.000] +[kpt 20 32 1] -35.8776 [1.000] -35.8514 [1.000] -35.7957 [1.000] 13.0857 [1.000] 14.0601 [1.000] +[kpt 20 32 2] 14.9363 [1.000] 15.0513 [1.000] 15.4470 [1.000] 15.5048 [1.000] 16.9131 [1.000] +[kpt 20 32 3] 16.9303 [1.000] 17.3484 [1.000] 17.9989 [1.000] 18.1468 [0.855] 21.5010 [0.000] +[kpt 20 32 4] 27.0503 [0.000] 30.9109 [0.000] 31.2869 [0.000] 35.0474 [0.000] ------------ SPIN DOWN -------------- -[kpt 20 38 0] -67.0247 [1.000] -66.9872 [1.000] -33.3331 [1.000] -33.2658 [1.000] -33.1699 [1.000] -[kpt 20 38 1] -33.0529 [1.000] -33.0239 [1.000] -32.9621 [1.000] 13.5921 [1.000] 15.5130 [1.000] -[kpt 20 38 2] 16.6417 [1.000] 16.9757 [1.000] 17.2137 [1.000] 17.3403 [1.000] 19.3034 [0.000] -[kpt 20 38 3] 19.5169 [0.000] 20.1147 [0.000] 20.4048 [0.000] 20.4478 [0.000] 22.9970 [0.000] -[kpt 20 38 4] 28.1862 [0.000] 31.6661 [0.000] 32.1349 [0.000] 35.5602 [0.000] +[kpt 20 32 0] -67.0247 [1.000] -66.9873 [1.000] -33.3332 [1.000] -33.2658 [1.000] -33.1700 [1.000] +[kpt 20 32 1] -33.0530 [1.000] -33.0240 [1.000] -32.9621 [1.000] 13.5921 [1.000] 15.5130 [1.000] +[kpt 20 32 2] 16.6417 [1.000] 16.9756 [1.000] 17.2136 [1.000] 17.3402 [1.000] 19.3034 [0.000] +[kpt 20 32 3] 19.5169 [0.000] 20.1147 [0.000] 20.4048 [0.000] 20.4478 [0.000] 22.9970 [0.000] +[kpt 20 32 4] 28.1862 [0.000] 31.6661 [0.000] 32.1349 [0.000] 35.5602 [0.000] @@ -9166,19 +8186,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 21]: 0.125000 0.250000 0 ------------- SPIN UP --------------- -[kpt 21 38 0] -69.9067 [1.000] -69.9067 [1.000] -36.1106 [1.000] -36.1106 [1.000] -35.9289 [1.000] -[kpt 21 38 1] -35.9289 [1.000] -35.8173 [1.000] -35.8173 [1.000] 13.7084 [1.000] 13.7084 [1.000] -[kpt 21 38 2] 15.0130 [1.000] 15.0130 [1.000] 15.5943 [1.000] 15.5944 [1.000] 16.8842 [1.000] -[kpt 21 38 3] 16.8842 [1.000] 17.6746 [1.000] 17.6746 [1.000] 19.3631 [0.000] 19.3631 [0.000] -[kpt 21 38 4] 28.9526 [0.000] 28.9527 [0.000] 32.8107 [0.000] 32.8107 [0.000] +[kpt 21 32 0] -69.9067 [1.000] -69.9067 [1.000] -36.1106 [1.000] -36.1106 [1.000] -35.9289 [1.000] +[kpt 21 32 1] -35.9289 [1.000] -35.8174 [1.000] -35.8174 [1.000] 13.7084 [1.000] 13.7085 [1.000] +[kpt 21 32 2] 15.0130 [1.000] 15.0130 [1.000] 15.5943 [1.000] 15.5944 [1.000] 16.8842 [1.000] +[kpt 21 32 3] 16.8842 [1.000] 17.6746 [1.000] 17.6746 [1.000] 19.3631 [0.000] 19.3631 [0.000] +[kpt 21 32 4] 28.9526 [0.000] 28.9527 [0.000] 32.8107 [0.000] 32.8107 [0.000] ------------ SPIN DOWN -------------- -[kpt 21 38 0] -67.0051 [1.000] -67.0051 [1.000] -33.3162 [1.000] -33.3162 [1.000] -33.1103 [1.000] -[kpt 21 38 1] -33.1103 [1.000] -32.9861 [1.000] -32.9861 [1.000] 14.7014 [1.000] 14.7014 [1.000] -[kpt 21 38 2] 16.8588 [1.000] 16.8588 [1.000] 17.2765 [1.000] 17.2765 [1.000] 19.3590 [0.000] -[kpt 21 38 3] 19.3590 [0.000] 20.2603 [0.000] 20.2603 [0.000] 21.3749 [0.000] 21.3750 [0.000] -[kpt 21 38 4] 29.9610 [0.000] 29.9611 [0.000] 33.4752 [0.000] 33.4752 [0.000] +[kpt 21 32 0] -67.0051 [1.000] -67.0051 [1.000] -33.3162 [1.000] -33.3162 [1.000] -33.1103 [1.000] +[kpt 21 32 1] -33.1103 [1.000] -32.9862 [1.000] -32.9862 [1.000] 14.7014 [1.000] 14.7014 [1.000] +[kpt 21 32 2] 16.8588 [1.000] 16.8588 [1.000] 17.2765 [1.000] 17.2765 [1.000] 19.3590 [0.000] +[kpt 21 32 3] 19.3590 [0.000] 20.2602 [0.000] 20.2603 [0.000] 21.3749 [0.000] 21.3750 [0.000] +[kpt 21 32 4] 29.9610 [0.000] 29.9610 [0.000] 33.4752 [0.000] 33.4752 [0.000] @@ -9188,19 +8208,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 22]: 0.125000 0.375000 0 ------------- SPIN UP --------------- -[kpt 22 38 0] -69.9148 [1.000] -69.8964 [1.000] -36.1528 [1.000] -36.1207 [1.000] -35.9562 [1.000] -[kpt 22 38 1] -35.8969 [1.000] -35.8176 [1.000] -35.7895 [1.000] 13.3595 [1.000] 13.7489 [1.000] -[kpt 22 38 2] 14.8311 [1.000] 14.9983 [1.000] 15.7812 [1.000] 16.1689 [1.000] 16.9927 [1.000] -[kpt 22 38 3] 17.1170 [1.000] 17.2719 [1.000] 18.0224 [1.000] 18.8718 [0.000] 21.3577 [0.000] -[kpt 22 38 4] 25.5988 [0.000] 28.5785 [0.000] 32.1110 [0.000] 35.2697 [0.000] +[kpt 22 32 0] -69.9148 [1.000] -69.8964 [1.000] -36.1529 [1.000] -36.1208 [1.000] -35.9563 [1.000] +[kpt 22 32 1] -35.8969 [1.000] -35.8177 [1.000] -35.7895 [1.000] 13.3595 [1.000] 13.7489 [1.000] +[kpt 22 32 2] 14.8311 [1.000] 14.9983 [1.000] 15.7813 [1.000] 16.1689 [1.000] 16.9927 [1.000] +[kpt 22 32 3] 17.1170 [1.000] 17.2719 [1.000] 18.0224 [1.000] 18.8718 [0.000] 21.3577 [0.000] +[kpt 22 32 4] 25.5988 [0.000] 28.5785 [0.000] 32.1110 [0.000] 35.2697 [0.000] ------------ SPIN DOWN -------------- -[kpt 22 38 0] -67.0140 [1.000] -66.9937 [1.000] -33.3635 [1.000] -33.3279 [1.000] -33.1407 [1.000] -[kpt 22 38 1] -33.0743 [1.000] -32.9865 [1.000] -32.9554 [1.000] 14.2881 [1.000] 15.2006 [1.000] -[kpt 22 38 2] 16.7203 [1.000] 16.8811 [1.000] 17.3162 [1.000] 17.3944 [1.000] 19.5184 [0.000] -[kpt 22 38 3] 19.7791 [0.000] 20.1227 [0.000] 20.5070 [0.000] 20.9944 [0.000] 22.7486 [0.000] -[kpt 22 38 4] 27.0000 [0.000] 29.6332 [0.000] 32.7602 [0.000] 35.5863 [0.000] +[kpt 22 32 0] -67.0140 [1.000] -66.9938 [1.000] -33.3635 [1.000] -33.3280 [1.000] -33.1408 [1.000] +[kpt 22 32 1] -33.0743 [1.000] -32.9866 [1.000] -32.9555 [1.000] 14.2881 [1.000] 15.2006 [1.000] +[kpt 22 32 2] 16.7203 [1.000] 16.8811 [1.000] 17.3162 [1.000] 17.3944 [1.000] 19.5184 [0.000] +[kpt 22 32 3] 19.7791 [0.000] 20.1227 [0.000] 20.5070 [0.000] 20.9944 [0.000] 22.7486 [0.000] +[kpt 22 32 4] 27.0000 [0.000] 29.6331 [0.000] 32.7602 [0.000] 35.5862 [0.000] @@ -9210,19 +8230,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 23]: 0.125000 0.375000 0 ------------- SPIN UP --------------- -[kpt 23 38 0] -69.9048 [1.000] -69.9048 [1.000] -36.1526 [1.000] -36.1526 [1.000] -35.9247 [1.000] -[kpt 23 38 1] -35.9247 [1.000] -35.7968 [1.000] -35.7968 [1.000] 13.5139 [1.000] 13.5139 [1.000] -[kpt 23 38 2] 14.8093 [1.000] 14.8093 [1.000] 16.3729 [1.000] 16.3729 [1.000] 17.1115 [1.000] -[kpt 23 38 3] 17.1115 [1.000] 17.6545 [1.000] 17.6546 [1.000] 19.9599 [0.000] 19.9600 [0.000] -[kpt 23 38 4] 26.5101 [0.000] 26.5101 [0.000] 33.7514 [0.000] 33.7514 [0.000] +[kpt 23 32 0] -69.9048 [1.000] -69.9048 [1.000] -36.1526 [1.000] -36.1526 [1.000] -35.9248 [1.000] +[kpt 23 32 1] -35.9248 [1.000] -35.7969 [1.000] -35.7968 [1.000] 13.5139 [1.000] 13.5139 [1.000] +[kpt 23 32 2] 14.8093 [1.000] 14.8093 [1.000] 16.3729 [1.000] 16.3730 [1.000] 17.1115 [1.000] +[kpt 23 32 3] 17.1115 [1.000] 17.6546 [1.000] 17.6546 [1.000] 19.9599 [0.000] 19.9600 [0.000] +[kpt 23 32 4] 26.5101 [0.000] 26.5101 [0.000] 33.7513 [0.000] 33.7514 [0.000] ------------ SPIN DOWN -------------- -[kpt 23 38 0] -67.0029 [1.000] -67.0029 [1.000] -33.3636 [1.000] -33.3636 [1.000] -33.1053 [1.000] -[kpt 23 38 1] -33.1053 [1.000] -32.9636 [1.000] -32.9636 [1.000] 14.7964 [1.000] 14.7964 [1.000] -[kpt 23 38 2] 16.6794 [1.000] 16.6794 [1.000] 17.6706 [1.000] 17.6706 [1.000] 19.7280 [0.000] -[kpt 23 38 3] 19.7280 [0.000] 20.2863 [0.000] 20.2863 [0.000] 21.7355 [0.000] 21.7355 [0.000] -[kpt 23 38 4] 27.7942 [0.000] 27.7942 [0.000] 34.2492 [0.000] 34.2492 [0.000] +[kpt 23 32 0] -67.0030 [1.000] -67.0030 [1.000] -33.3637 [1.000] -33.3637 [1.000] -33.1054 [1.000] +[kpt 23 32 1] -33.1054 [1.000] -32.9636 [1.000] -32.9636 [1.000] 14.7964 [1.000] 14.7964 [1.000] +[kpt 23 32 2] 16.6794 [1.000] 16.6794 [1.000] 17.6706 [1.000] 17.6706 [1.000] 19.7280 [0.000] +[kpt 23 32 3] 19.7280 [0.000] 20.2863 [0.000] 20.2863 [0.000] 21.7354 [0.000] 21.7355 [0.000] +[kpt 23 32 4] 27.7941 [0.000] 27.7942 [0.000] 34.2492 [0.000] 34.2492 [0.000] @@ -9232,19 +8252,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 24]: 0.125000 0.500000 0 ------------- SPIN UP --------------- -[kpt 24 38 0] -69.9040 [1.000] -69.9040 [1.000] -36.1688 [1.000] -36.1688 [1.000] -35.9224 [1.000] -[kpt 24 38 1] -35.9224 [1.000] -35.7900 [1.000] -35.7900 [1.000] 13.4198 [1.000] 13.4198 [1.000] -[kpt 24 38 2] 14.6953 [1.000] 14.6953 [1.000] 17.1761 [1.000] 17.1761 [1.000] 17.1826 [1.000] -[kpt 24 38 3] 17.1826 [1.000] 17.3134 [1.000] 17.3134 [1.000] 20.2392 [0.000] 20.2392 [0.000] -[kpt 24 38 4] 25.5028 [0.000] 25.5028 [0.000] 34.6402 [0.000] 34.6402 [0.000] +[kpt 24 32 0] -69.9041 [1.000] -69.9041 [1.000] -36.1689 [1.000] -36.1688 [1.000] -35.9225 [1.000] +[kpt 24 32 1] -35.9224 [1.000] -35.7901 [1.000] -35.7901 [1.000] 13.4198 [1.000] 13.4198 [1.000] +[kpt 24 32 2] 14.6953 [1.000] 14.6953 [1.000] 17.1761 [1.000] 17.1761 [1.000] 17.1826 [1.000] +[kpt 24 32 3] 17.1826 [1.000] 17.3134 [1.000] 17.3134 [1.000] 20.2392 [0.000] 20.2392 [0.000] +[kpt 24 32 4] 25.5028 [0.000] 25.5028 [0.000] 34.6402 [0.000] 34.6402 [0.000] ------------ SPIN DOWN -------------- -[kpt 24 38 0] -67.0021 [1.000] -67.0021 [1.000] -33.3820 [1.000] -33.3819 [1.000] -33.1026 [1.000] -[kpt 24 38 1] -33.1026 [1.000] -32.9561 [1.000] -32.9561 [1.000] 14.7785 [1.000] 14.7785 [1.000] -[kpt 24 38 2] 16.5540 [1.000] 16.5540 [1.000] 18.1523 [0.678] 18.1523 [0.678] 19.8553 [0.000] -[kpt 24 38 3] 19.8553 [0.000] 20.1867 [0.000] 20.1867 [0.000] 21.8480 [0.000] 21.8480 [0.000] -[kpt 24 38 4] 26.9761 [0.000] 26.9761 [0.000] 34.9274 [0.000] 34.9274 [0.000] +[kpt 24 32 0] -67.0021 [1.000] -67.0021 [1.000] -33.3820 [1.000] -33.3820 [1.000] -33.1026 [1.000] +[kpt 24 32 1] -33.1026 [1.000] -32.9562 [1.000] -32.9562 [1.000] 14.7785 [1.000] 14.7785 [1.000] +[kpt 24 32 2] 16.5540 [1.000] 16.5540 [1.000] 18.1523 [0.678] 18.1523 [0.678] 19.8553 [0.000] +[kpt 24 32 3] 19.8553 [0.000] 20.1867 [0.000] 20.1867 [0.000] 21.8479 [0.000] 21.8479 [0.000] +[kpt 24 32 4] 26.9761 [0.000] 26.9761 [0.000] 34.9274 [0.000] 34.9274 [0.000] @@ -9254,19 +8274,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 25]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 25 38 0] -69.9315 [1.000] -69.8834 [1.000] -36.0742 [1.000] -36.0742 [1.000] -36.0435 [1.000] -[kpt 25 38 1] -35.8570 [1.000] -35.8247 [1.000] -35.8247 [1.000] 12.9360 [1.000] 14.6134 [1.000] -[kpt 25 38 2] 14.6134 [1.000] 15.0465 [1.000] 15.0465 [1.000] 15.0630 [1.000] 17.1251 [1.000] -[kpt 25 38 3] 17.1251 [1.000] 17.5713 [1.000] 17.5713 [1.000] 18.1828 [-0.052] 25.2084 [0.000] -[kpt 25 38 4] 25.2084 [0.000] 27.5509 [0.000] 34.1331 [0.000] 34.1331 [0.000] +[kpt 25 32 0] -69.9315 [1.000] -69.8834 [1.000] -36.0743 [1.000] -36.0743 [1.000] -36.0435 [1.000] +[kpt 25 32 1] -35.8571 [1.000] -35.8248 [1.000] -35.8248 [1.000] 12.9360 [1.000] 14.6134 [1.000] +[kpt 25 32 2] 14.6134 [1.000] 15.0465 [1.000] 15.0465 [1.000] 15.0630 [1.000] 17.1251 [1.000] +[kpt 25 32 3] 17.1252 [1.000] 17.5713 [1.000] 17.5713 [1.000] 18.1828 [-0.052] 25.2084 [0.000] +[kpt 25 32 4] 25.2084 [0.000] 27.5509 [0.000] 34.1331 [0.000] 34.1331 [0.000] ------------ SPIN DOWN -------------- -[kpt 25 38 0] -67.0324 [1.000] -66.9794 [1.000] -33.2740 [1.000] -33.2740 [1.000] -33.2407 [1.000] -[kpt 25 38 1] -33.0299 [1.000] -32.9945 [1.000] -32.9945 [1.000] 13.2401 [1.000] 16.3267 [1.000] -[kpt 25 38 2] 16.3267 [1.000] 16.8388 [1.000] 16.9500 [1.000] 16.9500 [1.000] 19.8911 [0.000] -[kpt 25 38 3] 19.8911 [0.000] 19.9805 [0.000] 19.9805 [0.000] 20.3856 [0.000] 26.3617 [0.000] -[kpt 25 38 4] 26.3617 [0.000] 28.5027 [0.000] 34.7140 [0.000] 34.7140 [0.000] +[kpt 25 32 0] -67.0325 [1.000] -66.9795 [1.000] -33.2740 [1.000] -33.2740 [1.000] -33.2408 [1.000] +[kpt 25 32 1] -33.0299 [1.000] -32.9946 [1.000] -32.9946 [1.000] 13.2401 [1.000] 16.3267 [1.000] +[kpt 25 32 2] 16.3267 [1.000] 16.8388 [1.000] 16.9500 [1.000] 16.9500 [1.000] 19.8911 [0.000] +[kpt 25 32 3] 19.8911 [0.000] 19.9805 [0.000] 19.9805 [0.000] 20.3856 [0.000] 26.3617 [0.000] +[kpt 25 32 4] 26.3617 [0.000] 28.5027 [0.000] 34.7140 [0.000] 34.7140 [0.000] @@ -9276,19 +8296,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 26]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 26 38 0] -69.9186 [1.000] -69.8926 [1.000] -36.1058 [1.000] -36.0859 [1.000] -36.0155 [1.000] -[kpt 26 38 1] -35.8804 [1.000] -35.8307 [1.000] -35.8166 [1.000] 13.6935 [1.000] 14.4416 [1.000] -[kpt 26 38 2] 14.7156 [1.000] 14.9044 [1.000] 15.0999 [1.000] 15.2566 [1.000] 17.0586 [1.000] -[kpt 26 38 3] 17.1846 [1.000] 17.3025 [1.000] 17.6453 [1.000] 19.0820 [0.000] 22.6107 [0.000] -[kpt 26 38 4] 27.0251 [0.000] 28.3341 [0.000] 31.5016 [0.000] 32.2929 [0.000] +[kpt 26 32 0] -69.9186 [1.000] -69.8926 [1.000] -36.1059 [1.000] -36.0859 [1.000] -36.0155 [1.000] +[kpt 26 32 1] -35.8805 [1.000] -35.8307 [1.000] -35.8167 [1.000] 13.6935 [1.000] 14.4416 [1.000] +[kpt 26 32 2] 14.7156 [1.000] 14.9044 [1.000] 15.0999 [1.000] 15.2566 [1.000] 17.0586 [1.000] +[kpt 26 32 3] 17.1846 [1.000] 17.3025 [1.000] 17.6453 [1.000] 19.0820 [0.000] 22.6107 [0.000] +[kpt 26 32 4] 27.0251 [0.000] 28.3341 [0.000] 31.5016 [0.000] 32.2929 [0.000] ------------ SPIN DOWN -------------- -[kpt 26 38 0] -67.0182 [1.000] -66.9895 [1.000] -33.3102 [1.000] -33.2884 [1.000] -33.2080 [1.000] -[kpt 26 38 1] -33.0568 [1.000] -33.0007 [1.000] -32.9855 [1.000] 14.2729 [1.000] 15.9292 [1.000] -[kpt 26 38 2] 16.4364 [1.000] 16.7264 [1.000] 16.8505 [1.000] 16.9687 [1.000] 19.6706 [0.000] -[kpt 26 38 3] 19.7540 [0.000] 20.1213 [0.000] 20.1754 [0.000] 21.1843 [0.000] 24.0449 [0.000] -[kpt 26 38 4] 28.1162 [0.000] 29.2314 [0.000] 32.2827 [0.000] 32.9921 [0.000] +[kpt 26 32 0] -67.0183 [1.000] -66.9896 [1.000] -33.3103 [1.000] -33.2884 [1.000] -33.2081 [1.000] +[kpt 26 32 1] -33.0568 [1.000] -33.0008 [1.000] -32.9856 [1.000] 14.2729 [1.000] 15.9291 [1.000] +[kpt 26 32 2] 16.4364 [1.000] 16.7264 [1.000] 16.8505 [1.000] 16.9687 [1.000] 19.6705 [0.000] +[kpt 26 32 3] 19.7540 [0.000] 20.1213 [0.000] 20.1754 [0.000] 21.1842 [0.000] 24.0449 [0.000] +[kpt 26 32 4] 28.1162 [0.000] 29.2314 [0.000] 32.2827 [0.000] 32.9921 [0.000] @@ -9298,19 +8318,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 27]: 0.250000 0.250000 0 ------------- SPIN UP --------------- -[kpt 27 38 0] -69.9048 [1.000] -69.9048 [1.000] -36.1100 [1.000] -36.1099 [1.000] -35.9473 [1.000] -[kpt 27 38 1] -35.9473 [1.000] -35.8177 [1.000] -35.8177 [1.000] 14.0797 [1.000] 14.0797 [1.000] -[kpt 27 38 2] 14.8014 [1.000] 14.8014 [1.000] 15.4323 [1.000] 15.4324 [1.000] 17.0391 [1.000] -[kpt 27 38 3] 17.0391 [1.000] 17.4904 [1.000] 17.4905 [1.000] 20.4486 [0.000] 20.4487 [0.000] -[kpt 27 38 4] 29.1331 [0.000] 29.1332 [0.000] 29.9994 [0.000] 29.9994 [0.000] +[kpt 27 32 0] -69.9049 [1.000] -69.9049 [1.000] -36.1100 [1.000] -36.1100 [1.000] -35.9474 [1.000] +[kpt 27 32 1] -35.9473 [1.000] -35.8177 [1.000] -35.8177 [1.000] 14.0797 [1.000] 14.0797 [1.000] +[kpt 27 32 2] 14.8014 [1.000] 14.8014 [1.000] 15.4324 [1.000] 15.4324 [1.000] 17.0391 [1.000] +[kpt 27 32 3] 17.0391 [1.000] 17.4905 [1.000] 17.4905 [1.000] 20.4486 [0.000] 20.4487 [0.000] +[kpt 27 32 4] 29.1331 [0.000] 29.1332 [0.000] 29.9994 [0.000] 29.9994 [0.000] ------------ SPIN DOWN -------------- -[kpt 27 38 0] -67.0030 [1.000] -67.0030 [1.000] -33.3153 [1.000] -33.3153 [1.000] -33.1317 [1.000] -[kpt 27 38 1] -33.1316 [1.000] -32.9865 [1.000] -32.9865 [1.000] 15.1982 [1.000] 15.1982 [1.000] -[kpt 27 38 2] 16.5564 [1.000] 16.5564 [1.000] 17.0202 [1.000] 17.0202 [1.000] 19.6354 [0.000] -[kpt 27 38 3] 19.6355 [0.000] 20.2068 [0.000] 20.2068 [0.000] 22.2795 [0.000] 22.2796 [0.000] -[kpt 27 38 4] 30.0908 [0.000] 30.0908 [0.000] 30.7952 [0.000] 30.7953 [0.000] +[kpt 27 32 0] -67.0030 [1.000] -67.0030 [1.000] -33.3154 [1.000] -33.3154 [1.000] -33.1317 [1.000] +[kpt 27 32 1] -33.1317 [1.000] -32.9866 [1.000] -32.9866 [1.000] 15.1982 [1.000] 15.1982 [1.000] +[kpt 27 32 2] 16.5564 [1.000] 16.5564 [1.000] 17.0202 [1.000] 17.0202 [1.000] 19.6354 [0.000] +[kpt 27 32 3] 19.6355 [0.000] 20.2068 [0.000] 20.2068 [0.000] 22.2795 [0.000] 22.2795 [0.000] +[kpt 27 32 4] 30.0907 [0.000] 30.0908 [0.000] 30.7952 [0.000] 30.7952 [0.000] @@ -9320,19 +8340,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 28]: 0.250000 0.375000 0 ------------- SPIN UP --------------- -[kpt 28 38 0] -69.9108 [1.000] -69.8967 [1.000] -36.1087 [1.000] -36.1081 [1.000] -35.9996 [1.000] -[kpt 28 38 1] -35.9011 [1.000] -35.8306 [1.000] -35.8230 [1.000] 14.0262 [1.000] 14.2000 [1.000] -[kpt 28 38 2] 14.7487 [1.000] 14.8400 [1.000] 15.3616 [1.000] 15.4801 [1.000] 17.1926 [1.000] -[kpt 28 38 3] 17.2075 [1.000] 17.2819 [1.000] 17.5396 [1.000] 20.1471 [0.000] 23.0329 [0.000] -[kpt 28 38 4] 25.7169 [0.000] 29.0215 [0.000] 29.1008 [0.000] 32.5502 [0.000] +[kpt 28 32 0] -69.9108 [1.000] -69.8967 [1.000] -36.1087 [1.000] -36.1082 [1.000] -35.9996 [1.000] +[kpt 28 32 1] -35.9012 [1.000] -35.8306 [1.000] -35.8231 [1.000] 14.0262 [1.000] 14.2000 [1.000] +[kpt 28 32 2] 14.7487 [1.000] 14.8400 [1.000] 15.3616 [1.000] 15.4801 [1.000] 17.1926 [1.000] +[kpt 28 32 3] 17.2075 [1.000] 17.2820 [1.000] 17.5397 [1.000] 20.1471 [0.000] 23.0329 [0.000] +[kpt 28 32 4] 25.7169 [0.000] 29.0215 [0.000] 29.1008 [0.000] 32.5502 [0.000] ------------ SPIN DOWN -------------- -[kpt 28 38 0] -67.0095 [1.000] -66.9940 [1.000] -33.3138 [1.000] -33.3134 [1.000] -33.1904 [1.000] -[kpt 28 38 1] -33.0799 [1.000] -33.0014 [1.000] -32.9925 [1.000] 15.0022 [1.000] 15.7279 [1.000] -[kpt 28 38 2] 16.5543 [1.000] 16.5822 [1.000] 16.7900 [1.000] 16.9547 [1.000] 19.8282 [0.000] -[kpt 28 38 3] 19.9356 [0.000] 20.1285 [0.000] 20.1795 [0.000] 22.0559 [0.000] 24.3289 [0.000] -[kpt 28 38 4] 26.9909 [0.000] 29.8541 [0.000] 30.0346 [0.000] 33.1519 [0.000] +[kpt 28 32 0] -67.0096 [1.000] -66.9941 [1.000] -33.3139 [1.000] -33.3135 [1.000] -33.1905 [1.000] +[kpt 28 32 1] -33.0800 [1.000] -33.0015 [1.000] -32.9925 [1.000] 15.0022 [1.000] 15.7279 [1.000] +[kpt 28 32 2] 16.5543 [1.000] 16.5822 [1.000] 16.7900 [1.000] 16.9547 [1.000] 19.8282 [0.000] +[kpt 28 32 3] 19.9356 [0.000] 20.1285 [0.000] 20.1795 [0.000] 22.0559 [0.000] 24.3288 [0.000] +[kpt 28 32 4] 26.9909 [0.000] 29.8541 [0.000] 30.0346 [0.000] 33.1519 [0.000] @@ -9342,19 +8362,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 29]: 0.250000 0.375000 0 ------------- SPIN UP --------------- -[kpt 29 38 0] -69.9030 [1.000] -69.9030 [1.000] -36.1175 [1.000] -36.1174 [1.000] -35.9490 [1.000] -[kpt 29 38 1] -35.9490 [1.000] -35.8265 [1.000] -35.8265 [1.000] 14.0492 [1.000] 14.0492 [1.000] -[kpt 29 38 2] 14.7338 [1.000] 14.7339 [1.000] 15.7452 [1.000] 15.7452 [1.000] 17.1999 [1.000] -[kpt 29 38 3] 17.1999 [1.000] 17.3964 [1.000] 17.3964 [1.000] 21.5390 [0.000] 21.5391 [0.000] -[kpt 29 38 4] 26.8973 [0.000] 26.8974 [0.000] 30.7192 [0.000] 30.7192 [0.000] +[kpt 29 32 0] -69.9030 [1.000] -69.9030 [1.000] -36.1175 [1.000] -36.1175 [1.000] -35.9490 [1.000] +[kpt 29 32 1] -35.9490 [1.000] -35.8266 [1.000] -35.8266 [1.000] 14.0492 [1.000] 14.0492 [1.000] +[kpt 29 32 2] 14.7339 [1.000] 14.7339 [1.000] 15.7452 [1.000] 15.7452 [1.000] 17.1999 [1.000] +[kpt 29 32 3] 17.1999 [1.000] 17.3964 [1.000] 17.3964 [1.000] 21.5390 [0.000] 21.5391 [0.000] +[kpt 29 32 4] 26.8973 [0.000] 26.8974 [0.000] 30.7192 [0.000] 30.7192 [0.000] ------------ SPIN DOWN -------------- -[kpt 29 38 0] -67.0009 [1.000] -67.0009 [1.000] -33.3239 [1.000] -33.3239 [1.000] -33.1336 [1.000] -[kpt 29 38 1] -33.1336 [1.000] -32.9968 [1.000] -32.9968 [1.000] 15.4135 [1.000] 15.4136 [1.000] -[kpt 29 38 2] 16.4938 [1.000] 16.4939 [1.000] 17.0662 [1.000] 17.0662 [1.000] 19.9049 [0.000] -[kpt 29 38 3] 19.9049 [0.000] 20.1981 [0.000] 20.1981 [0.000] 23.1122 [0.000] 23.1122 [0.000] -[kpt 29 38 4] 28.0347 [0.000] 28.0347 [0.000] 31.4398 [0.000] 31.4398 [0.000] +[kpt 29 32 0] -67.0009 [1.000] -67.0009 [1.000] -33.3240 [1.000] -33.3240 [1.000] -33.1336 [1.000] +[kpt 29 32 1] -33.1336 [1.000] -32.9969 [1.000] -32.9968 [1.000] 15.4135 [1.000] 15.4135 [1.000] +[kpt 29 32 2] 16.4938 [1.000] 16.4938 [1.000] 17.0662 [1.000] 17.0662 [1.000] 19.9049 [0.000] +[kpt 29 32 3] 19.9049 [0.000] 20.1981 [0.000] 20.1981 [0.000] 23.1122 [0.000] 23.1122 [0.000] +[kpt 29 32 4] 28.0347 [0.000] 28.0347 [0.000] 31.4397 [0.000] 31.4398 [0.000] @@ -9364,19 +8384,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 30]: 0.250000 0.500000 0 ------------- SPIN UP --------------- -[kpt 30 38 0] -69.9022 [1.000] -69.9022 [1.000] -36.1229 [1.000] -36.1229 [1.000] -35.9446 [1.000] -[kpt 30 38 1] -35.9446 [1.000] -35.8329 [1.000] -35.8329 [1.000] 13.9779 [1.000] 13.9779 [1.000] -[kpt 30 38 2] 14.6493 [1.000] 14.6493 [1.000] 16.0994 [1.000] 16.0994 [1.000] 17.2541 [1.000] -[kpt 30 38 3] 17.2541 [1.000] 17.3262 [1.000] 17.3262 [1.000] 22.1762 [0.000] 22.1762 [0.000] -[kpt 30 38 4] 25.6975 [0.000] 25.6975 [0.000] 31.9908 [0.000] 31.9908 [0.000] +[kpt 30 32 0] -69.9022 [1.000] -69.9022 [1.000] -36.1229 [1.000] -36.1229 [1.000] -35.9446 [1.000] +[kpt 30 32 1] -35.9446 [1.000] -35.8330 [1.000] -35.8329 [1.000] 13.9779 [1.000] 13.9779 [1.000] +[kpt 30 32 2] 14.6493 [1.000] 14.6493 [1.000] 16.0994 [1.000] 16.0994 [1.000] 17.2541 [1.000] +[kpt 30 32 3] 17.2541 [1.000] 17.3262 [1.000] 17.3262 [1.000] 22.1762 [0.000] 22.1762 [0.000] +[kpt 30 32 4] 25.6975 [0.000] 25.6975 [0.000] 31.9908 [0.000] 31.9908 [0.000] ------------ SPIN DOWN -------------- -[kpt 30 38 0] -67.0000 [1.000] -67.0000 [1.000] -33.3302 [1.000] -33.3302 [1.000] -33.1284 [1.000] -[kpt 30 38 1] -33.1284 [1.000] -33.0042 [1.000] -33.0042 [1.000] 15.3965 [1.000] 15.3965 [1.000] -[kpt 30 38 2] 16.4192 [1.000] 16.4192 [1.000] 17.3329 [1.000] 17.3329 [1.000] 19.9955 [0.000] -[kpt 30 38 3] 19.9955 [0.000] 20.2039 [0.000] 20.2039 [0.000] 23.5176 [0.000] 23.5176 [0.000] -[kpt 30 38 4] 27.0366 [0.000] 27.0366 [0.000] 32.5877 [0.000] 32.5877 [0.000] +[kpt 30 32 0] -67.0001 [1.000] -67.0001 [1.000] -33.3303 [1.000] -33.3303 [1.000] -33.1285 [1.000] +[kpt 30 32 1] -33.1284 [1.000] -33.0043 [1.000] -33.0043 [1.000] 15.3965 [1.000] 15.3965 [1.000] +[kpt 30 32 2] 16.4191 [1.000] 16.4191 [1.000] 17.3329 [1.000] 17.3329 [1.000] 19.9955 [0.000] +[kpt 30 32 3] 19.9955 [0.000] 20.2039 [0.000] 20.2039 [0.000] 23.5175 [0.000] 23.5176 [0.000] +[kpt 30 32 4] 27.0366 [0.000] 27.0366 [0.000] 32.5877 [0.000] 32.5877 [0.000] @@ -9386,19 +8406,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 31]: 0.375000 0.375000 0 ------------- SPIN UP --------------- -[kpt 31 38 0] -69.9057 [1.000] -69.8981 [1.000] -36.0937 [1.000] -36.0434 [1.000] -36.0434 [1.000] -[kpt 31 38 1] -35.8928 [1.000] -35.8928 [1.000] -35.8421 [1.000] 14.3689 [1.000] 14.7170 [1.000] -[kpt 31 38 2] 14.7170 [1.000] 14.8770 [1.000] 15.1003 [1.000] 15.1003 [1.000] 17.2863 [1.000] -[kpt 31 38 3] 17.2863 [1.000] 17.3407 [1.000] 17.3407 [1.000] 21.5293 [0.000] 25.0641 [0.000] -[kpt 31 38 4] 25.0641 [0.000] 27.5286 [0.000] 29.8636 [0.000] 29.8636 [0.000] +[kpt 31 32 0] -69.9058 [1.000] -69.8981 [1.000] -36.0938 [1.000] -36.0434 [1.000] -36.0434 [1.000] +[kpt 31 32 1] -35.8929 [1.000] -35.8929 [1.000] -35.8421 [1.000] 14.3689 [1.000] 14.7170 [1.000] +[kpt 31 32 2] 14.7170 [1.000] 14.8770 [1.000] 15.1003 [1.000] 15.1003 [1.000] 17.2863 [1.000] +[kpt 31 32 3] 17.2863 [1.000] 17.3408 [1.000] 17.3408 [1.000] 21.5293 [0.000] 25.0641 [0.000] +[kpt 31 32 4] 25.0641 [0.000] 27.5286 [0.000] 29.8635 [0.000] 29.8635 [0.000] ------------ SPIN DOWN -------------- -[kpt 31 38 0] -67.0039 [1.000] -66.9955 [1.000] -33.2972 [1.000] -33.2404 [1.000] -33.2404 [1.000] -[kpt 31 38 1] -33.0712 [1.000] -33.0712 [1.000] -33.0140 [1.000] 15.8211 [1.000] 16.0110 [1.000] -[kpt 31 38 2] 16.4146 [1.000] 16.4146 [1.000] 16.6042 [1.000] 16.6042 [1.000] 20.0866 [0.000] -[kpt 31 38 3] 20.0866 [0.000] 20.1186 [0.000] 20.1186 [0.000] 23.2123 [0.000] 26.2201 [0.000] -[kpt 31 38 4] 26.2201 [0.000] 28.5107 [0.000] 30.6807 [0.000] 30.6807 [0.000] +[kpt 31 32 0] -67.0039 [1.000] -66.9955 [1.000] -33.2972 [1.000] -33.2404 [1.000] -33.2404 [1.000] +[kpt 31 32 1] -33.0713 [1.000] -33.0713 [1.000] -33.0141 [1.000] 15.8211 [1.000] 16.0109 [1.000] +[kpt 31 32 2] 16.4146 [1.000] 16.4146 [1.000] 16.6042 [1.000] 16.6042 [1.000] 20.0866 [0.000] +[kpt 31 32 3] 20.0866 [0.000] 20.1186 [0.000] 20.1186 [0.000] 23.2123 [0.000] 26.2200 [0.000] +[kpt 31 32 4] 26.2200 [0.000] 28.5107 [0.000] 30.6807 [0.000] 30.6807 [0.000] @@ -9408,19 +8428,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 32]: 0.375000 0.375000 0 ------------- SPIN UP --------------- -[kpt 32 38 0] -69.9011 [1.000] -69.9011 [1.000] -36.0748 [1.000] -36.0748 [1.000] -35.9675 [1.000] -[kpt 32 38 1] -35.9675 [1.000] -35.8695 [1.000] -35.8694 [1.000] 14.4500 [1.000] 14.4500 [1.000] -[kpt 32 38 2] 14.8231 [1.000] 14.8232 [1.000] 15.2727 [1.000] 15.2727 [1.000] 17.2917 [1.000] -[kpt 32 38 3] 17.2917 [1.000] 17.3461 [1.000] 17.3462 [1.000] 23.1720 [0.000] 23.1720 [0.000] -[kpt 32 38 4] 27.3539 [0.000] 27.3539 [0.000] 28.4864 [0.000] 28.4864 [0.000] +[kpt 32 32 0] -69.9012 [1.000] -69.9012 [1.000] -36.0749 [1.000] -36.0749 [1.000] -35.9675 [1.000] +[kpt 32 32 1] -35.9675 [1.000] -35.8695 [1.000] -35.8695 [1.000] 14.4500 [1.000] 14.4500 [1.000] +[kpt 32 32 2] 14.8231 [1.000] 14.8232 [1.000] 15.2727 [1.000] 15.2727 [1.000] 17.2917 [1.000] +[kpt 32 32 3] 17.2917 [1.000] 17.3462 [1.000] 17.3462 [1.000] 23.1720 [0.000] 23.1720 [0.000] +[kpt 32 32 4] 27.3539 [0.000] 27.3539 [0.000] 28.4864 [0.000] 28.4864 [0.000] ------------ SPIN DOWN -------------- -[kpt 32 38 0] -66.9988 [1.000] -66.9988 [1.000] -33.2760 [1.000] -33.2759 [1.000] -33.1550 [1.000] -[kpt 32 38 1] -33.1550 [1.000] -33.0450 [1.000] -33.0450 [1.000] 15.9880 [1.000] 15.9880 [1.000] -[kpt 32 38 2] 16.4130 [1.000] 16.4131 [1.000] 16.6487 [1.000] 16.6487 [1.000] 20.0936 [0.000] -[kpt 32 38 3] 20.0936 [0.000] 20.1943 [0.000] 20.1943 [0.000] 24.5511 [0.000] 24.5511 [0.000] -[kpt 32 38 4] 28.3510 [0.000] 28.3511 [0.000] 29.3572 [0.000] 29.3572 [0.000] +[kpt 32 32 0] -66.9989 [1.000] -66.9989 [1.000] -33.2760 [1.000] -33.2760 [1.000] -33.1551 [1.000] +[kpt 32 32 1] -33.1551 [1.000] -33.0451 [1.000] -33.0451 [1.000] 15.9880 [1.000] 15.9880 [1.000] +[kpt 32 32 2] 16.4130 [1.000] 16.4130 [1.000] 16.6487 [1.000] 16.6487 [1.000] 20.0936 [0.000] +[kpt 32 32 3] 20.0936 [0.000] 20.1943 [0.000] 20.1943 [0.000] 24.5511 [0.000] 24.5511 [0.000] +[kpt 32 32 4] 28.3510 [0.000] 28.3511 [0.000] 29.3572 [0.000] 29.3572 [0.000] @@ -9430,19 +8450,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 33]: 0.375000 0.500000 0 ------------- SPIN UP --------------- -[kpt 33 38 0] -69.9004 [1.000] -69.9004 [1.000] -36.0549 [1.000] -36.0549 [1.000] -35.9667 [1.000] -[kpt 33 38 1] -35.9667 [1.000] -35.8979 [1.000] -35.8979 [1.000] 14.5990 [1.000] 14.5990 [1.000] -[kpt 33 38 2] 14.6767 [1.000] 14.6768 [1.000] 15.3389 [1.000] 15.3389 [1.000] 17.3202 [1.000] -[kpt 33 38 3] 17.3202 [1.000] 17.3390 [1.000] 17.3390 [1.000] 24.3502 [0.000] 24.3502 [0.000] -[kpt 33 38 4] 26.1878 [0.000] 26.1878 [0.000] 29.2992 [0.000] 29.2992 [0.000] +[kpt 33 32 0] -69.9004 [1.000] -69.9004 [1.000] -36.0549 [1.000] -36.0549 [1.000] -35.9667 [1.000] +[kpt 33 32 1] -35.9667 [1.000] -35.8980 [1.000] -35.8979 [1.000] 14.5990 [1.000] 14.5990 [1.000] +[kpt 33 32 2] 14.6767 [1.000] 14.6768 [1.000] 15.3389 [1.000] 15.3389 [1.000] 17.3202 [1.000] +[kpt 33 32 3] 17.3203 [1.000] 17.3390 [1.000] 17.3390 [1.000] 24.3502 [0.000] 24.3502 [0.000] +[kpt 33 32 4] 26.1878 [0.000] 26.1878 [0.000] 29.2992 [0.000] 29.2992 [0.000] ------------ SPIN DOWN -------------- -[kpt 33 38 0] -66.9979 [1.000] -66.9979 [1.000] -33.2537 [1.000] -33.2536 [1.000] -33.1541 [1.000] -[kpt 33 38 1] -33.1541 [1.000] -33.0772 [1.000] -33.0772 [1.000] 16.0888 [1.000] 16.0888 [1.000] -[kpt 33 38 2] 16.3280 [1.000] 16.3280 [1.000] 16.7281 [1.000] 16.7281 [1.000] 20.1542 [0.000] -[kpt 33 38 3] 20.1542 [0.000] 20.2212 [0.000] 20.2212 [0.000] 25.5188 [0.000] 25.5188 [0.000] -[kpt 33 38 4] 27.3291 [0.000] 27.3291 [0.000] 30.1240 [0.000] 30.1240 [0.000] +[kpt 33 32 0] -66.9980 [1.000] -66.9980 [1.000] -33.2537 [1.000] -33.2537 [1.000] -33.1542 [1.000] +[kpt 33 32 1] -33.1542 [1.000] -33.0773 [1.000] -33.0773 [1.000] 16.0888 [1.000] 16.0888 [1.000] +[kpt 33 32 2] 16.3280 [1.000] 16.3280 [1.000] 16.7281 [1.000] 16.7281 [1.000] 20.1542 [0.000] +[kpt 33 32 3] 20.1542 [0.000] 20.2212 [0.000] 20.2212 [0.000] 25.5187 [0.000] 25.5187 [0.000] +[kpt 33 32 4] 27.3290 [0.000] 27.3290 [0.000] 30.1240 [0.000] 30.1240 [0.000] @@ -9452,29 +8472,29 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 34]: 0.500000 0.500000 0 ------------- SPIN UP --------------- -[kpt 34 38 0] -69.8996 [1.000] -69.8996 [1.000] -35.9758 [1.000] -35.9758 [1.000] -35.9758 [1.000] -[kpt 34 38 1] -35.9758 [1.000] -35.9757 [1.000] -35.9757 [1.000] 14.8800 [1.000] 14.8800 [1.000] -[kpt 34 38 2] 14.8800 [1.000] 14.8800 [1.000] 14.8800 [1.000] 14.8800 [1.000] 17.3443 [1.000] -[kpt 34 38 3] 17.3443 [1.000] 17.3443 [1.000] 17.3443 [1.000] 26.7348 [0.000] 26.7348 [0.000] -[kpt 34 38 4] 26.7348 [0.000] 26.7348 [0.000] 26.7348 [0.000] 26.7349 [0.000] +[kpt 34 32 0] -69.8997 [1.000] -69.8997 [1.000] -35.9758 [1.000] -35.9758 [1.000] -35.9758 [1.000] +[kpt 34 32 1] -35.9758 [1.000] -35.9758 [1.000] -35.9758 [1.000] 14.8800 [1.000] 14.8800 [1.000] +[kpt 34 32 2] 14.8800 [1.000] 14.8800 [1.000] 14.8800 [1.000] 14.8800 [1.000] 17.3443 [1.000] +[kpt 34 32 3] 17.3443 [1.000] 17.3443 [1.000] 17.3444 [1.000] 26.7348 [0.000] 26.7348 [0.000] +[kpt 34 32 4] 26.7348 [0.000] 26.7348 [0.000] 26.7348 [0.000] 26.7349 [0.000] ------------ SPIN DOWN -------------- -[kpt 34 38 0] -66.9971 [1.000] -66.9971 [1.000] -33.1647 [1.000] -33.1647 [1.000] -33.1647 [1.000] -[kpt 34 38 1] -33.1647 [1.000] -33.1647 [1.000] -33.1647 [1.000] 16.4027 [1.000] 16.4027 [1.000] -[kpt 34 38 2] 16.4027 [1.000] 16.4028 [1.000] 16.4028 [1.000] 16.4028 [1.000] 20.2283 [0.000] -[kpt 34 38 3] 20.2283 [0.000] 20.2283 [0.000] 20.2283 [0.000] 27.7414 [0.000] 27.7414 [0.000] -[kpt 34 38 4] 27.7414 [0.000] 27.7415 [0.000] 27.7415 [0.000] 27.7415 [0.000] +[kpt 34 32 0] -66.9971 [1.000] -66.9971 [1.000] -33.1648 [1.000] -33.1648 [1.000] -33.1647 [1.000] +[kpt 34 32 1] -33.1647 [1.000] -33.1647 [1.000] -33.1647 [1.000] 16.4027 [1.000] 16.4027 [1.000] +[kpt 34 32 2] 16.4027 [1.000] 16.4028 [1.000] 16.4028 [1.000] 16.4028 [1.000] 20.2283 [0.000] +[kpt 34 32 3] 20.2283 [0.000] 20.2283 [0.000] 20.2283 [0.000] 27.7414 [0.000] 27.7414 [0.000] +[kpt 34 32 4] 27.7414 [0.000] 27.7415 [0.000] 27.7415 [0.000] 27.7415 [0.000] Total charge in supercell = 32.00000000 - volume and energy per atom = 11.37481268 -3406.16298049 eV + volume and energy per atom = 11.37481268 -3406.16340382 eV - Vdd took 0.000053 seconds + Vdd took 0.000080 seconds WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 6 files = 5.7 Mb -WriteData: writing took 0.1 seconds, writing speed 92.228 Mbps +WriteData: total size of each of the 4 files = 8.5 Mb +WriteData: writing took 0.1 seconds, writing speed 72.729 Mbps WriteRestart: writing took 0.1 seconds @@ -9483,8 +8503,8 @@ WriteRestart: writing took 0.1 seconds Charge analysis using: Voronoi Deformation Density @ION Ion Species X Y Z Charge FX FY FZ Movable -@ION 1 Fe 0.0000000 0.0000000 0.0000000 -0.003 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 2 Fe 2.6772789 2.6772789 2.6772789 0.003 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 1 Fe 0.0000000 0.0000000 0.0000000 6.087 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 2 Fe 2.6772789 2.6772789 2.6772789 6.095 0.0000000 0.0000000 0.0000000 1 1 1 mean FX = 0.00000000 Ha/a0 mean FY = 0.00000000 Ha/a0 @@ -9497,154 +8517,158 @@ WriteRestart: writing took 0.1 seconds max |F| = 0.00000000 Ha/a0 (ion 1) WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 6 files = 5.7 Mb -WriteData: writing took 0.1 seconds, writing speed 92.325 Mbps -WriteRestart: writing took 0.1 seconds +WriteData: total size of each of the 4 files = 8.5 Mb +WriteData: writing took 0.1 seconds, writing speed 72.282 Mbps +WriteRestart: writing took 0.3 seconds --------TIMING INFORMATION FOR Processor owned the most atoms---------------- Total time Per SCF/step -1-TOTAL 34.91 0.92 +1-TOTAL 47.53 1.49 ----------------------------------------------------------------------------- - 1-TOTAL: Init 1.52 0.04 - 1-TOTAL: run 33.38 0.88 + 1-TOTAL: Init 1.63 0.05 + 1-TOTAL: run 45.90 1.43 --------------------------------------------------------------------------- - 1-TOTAL: run: Force 0.20 0.01 - 1-TOTAL: run: Scf steps 32.23 0.85 + 1-TOTAL: run: Force 0.38 0.01 + 1-TOTAL: run: Scf steps 43.54 1.36 -2-Force 0.20 0.01 +2-Force 0.38 0.01 ----------------------------------------------------------------------------- - 2-Force: core correction 0.04 0.00 - 2-Force: corrections 0.04 0.00 + 2-Force: core correction 0.07 0.00 + 2-Force: corrections 0.06 0.00 2-Force: ion-ion 0.00 0.00 2-Force: local 0.00 0.00 - 2-Force: non-local 0.13 0.00 - 2-Force: non-local-betaxpsi 0.02 0.00 + 2-Force: non-local 0.24 0.01 + 2-Force: non-local-betaxpsi 0.04 0.00 2-Force: non-local-get gamma 0.00 0.00 - 2-Force: non-local-nlforce_par_Q 0.02 0.00 + 2-Force: non-local-nlforce_par_Q 0.04 0.00 2-Force: non-local-nlforce_par_gamma 0.00 0.00 2-Force: non-local-nlforce_par_omega 0.00 0.00 - 2-Force: non-local-partial gamma 0.00 0.00 + 2-Force: non-local-partial gamma 0.01 0.00 2-Force: non-local-veff grad 0.00 0.00 2-Force: symmetrization 0.00 0.00 -2-Init 1.52 0.04 +2-Init 1.63 0.05 ----------------------------------------------------------------------------- 2-Init: GetNewRho 0.03 0.00 - 2-Init: KpointClass 0.63 0.02 + 2-Init: KpointClass 0.42 0.01 2-Init: LcaoGetPsi 0.05 0.00 - 2-Init: LcaoGetRho 0.04 0.00 - 2-Init: ReinitIonicPotentials 0.27 0.01 - 2-Init: betaxpsi 0.02 0.00 - 2-Init: exchange/correlation 0.02 0.00 + 2-Init: LcaoGetRho 0.06 0.00 + 2-Init: ReinitIonicPotentials 0.34 0.01 + 2-Init: betaxpsi 0.03 0.00 + 2-Init: exchange/correlation 0.03 0.00 2-Init: hartree 0.00 0.00 - 2-Init: normalization 0.01 0.00 - 2-Init: qfunct 0.08 0.00 - 2-Init: radial potentials 0.11 0.00 - 2-Init: subdiag 0.16 0.00 - 2-Init: weights 0.04 0.00 + 2-Init: normalization 0.00 0.00 + 2-Init: qfunct 0.17 0.01 + 2-Init: radial potentials 0.14 0.00 + 2-Init: subdiag 0.19 0.01 + 2-Init: weights 0.06 0.00 -2-Scf steps 32.23 0.85 +2-Scf steps 43.54 1.36 ----------------------------------------------------------------------------- - 2-Scf steps: Davidson 24.44 0.64 - 2-Scf steps: GetNewRho 0.96 0.03 - 2-Scf steps: Hartree 0.14 0.00 - 2-Scf steps: MgridSubspace 3.17 0.08 - 2-Scf steps: MixRho 0.04 0.00 - 2-Scf steps: exchange/correlation 0.58 0.02 - -3-MgridSubspace 3.17 0.08 + 2-Scf steps: Davidson 32.35 1.01 + 2-Scf steps: GetNewRho 1.00 0.03 + 2-Scf steps: Hartree 0.12 0.00 + 2-Scf steps: MgridSubspace 5.14 0.16 + 2-Scf steps: MixRho 0.09 0.00 + 2-Scf steps: exchange/correlation 0.85 0.03 + +3-MgridSubspace 5.14 0.16 ----------------------------------------------------------------------------- - 3-MgridSubspace: AppNls 0.12 0.00 - 3-MgridSubspace: Beta x psi 0.14 0.00 - 3-MgridSubspace: Diagonalization 0.32 0.01 - 3-MgridSubspace: Mg_eig 2.59 0.07 + 3-MgridSubspace: AppNls 0.25 0.01 + 3-MgridSubspace: Beta x psi 0.32 0.01 + 3-MgridSubspace: Diagonalization 0.66 0.02 + 3-MgridSubspace: Mg_eig 3.90 0.12 -3-ReinitIonicPotentials 0.27 0.01 +3-ReinitIonicPotentials 0.34 0.01 ----------------------------------------------------------------------------- - 3-ReinitIonicPotentials: GetNlop 0.02 0.00 - 3-ReinitIonicPotentials: GetWeight 0.09 0.00 - 3-ReinitIonicPotentials: get_QI 0.02 0.00 - 3-ReinitIonicPotentials: get_qqq 0.14 0.00 + 3-ReinitIonicPotentials: GetNlop 0.01 0.00 + 3-ReinitIonicPotentials: GetWeight 0.08 0.00 + 3-ReinitIonicPotentials: get_QI 0.03 0.00 + 3-ReinitIonicPotentials: get_qqq 0.21 0.01 3-ReinitIonicPotentials: init_nuc 0.00 0.00 -4-Diagonalization 0.48 0.01 +4-Diagonalization 0.84 0.03 ----------------------------------------------------------------------------- - 4-Diagonalization: AppNls 0.08 0.00 - 4-Diagonalization: Eigensolver 0.02 0.00 - 4-Diagonalization: Update orbitals 0.03 0.00 - 4-Diagonalization: apply operators 0.38 0.01 - 4-Diagonalization: dsygvx/zhegvx/folded 0.01 0.00 - 4-Diagonalization: lapack 0.02 0.00 - 4-Diagonalization: matrix setup/reduce 0.06 0.00 - -5-Functional 0.59 0.02 + 4-Diagonalization: Eigensolver 0.04 0.00 + 4-Diagonalization: Hpsi 0.57 0.02 + 4-Diagonalization: Update orbitals 0.07 0.00 + 4-Diagonalization: dsygvx/zhegvx/folded 0.04 0.00 + 4-Diagonalization: lapack 0.04 0.00 + 4-Diagonalization: matrix setup/reduce 0.16 0.00 + +5-Functional 0.88 0.03 ----------------------------------------------------------------------------- - 5-Functional: apply gradient 0.10 0.00 - 5-Functional: libxc 0.41 0.01 - 5-Functional: vxc 0.59 0.02 - 5-Functional: vxc grad 0.45 0.01 - 5-Functional: vxc local 0.14 0.00 + 5-Functional: apply gradient 0.12 0.00 + 5-Functional: libxc 0.62 0.02 + 5-Functional: vxc 0.88 0.03 + 5-Functional: vxc grad 0.65 0.02 + 5-Functional: vxc local 0.22 0.01 5-Functional: vxc nonlocal 0.00 0.00 -6-Davidson 24.44 0.64 +6-Davidson 32.35 1.01 ----------------------------------------------------------------------------- - 6-Davidson: Betaxpsi 1.37 0.04 - 6-Davidson: apply hamiltonian 5.89 0.16 - 6-Davidson: diagonalization 1.21 0.03 - 6-Davidson: generate residuals 0.97 0.03 - 6-Davidson: matrix setup/reduce 1.87 0.05 - 6-Davidson: normalization 0.64 0.02 - 6-Davidson: precondition 11.30 0.30 - 6-Davidson: refresh h_psi and s_psi 0.10 0.00 + 6-Davidson: Betaxpsi 1.92 0.06 + 6-Davidson: apply hamiltonian 9.22 0.29 + 6-Davidson: diagonalization 1.97 0.06 + 6-Davidson: generate residuals 1.42 0.04 + 6-Davidson: matrix setup/reduce 3.72 0.12 + 6-Davidson: normalization 0.35 0.01 + 6-Davidson: precondition 12.17 0.38 + 6-Davidson: refresh h_psi and s_psi 0.16 0.01 6-Davidson: reset hr,sr,vr 0.00 0.00 - 6-Davidson: rotate orbitals 0.47 0.01 + 6-Davidson: rotate orbitals 0.88 0.03 -AppNls 1.86 0.05 +AppNls 2.78 0.09 ----------------------------------------------------------------------------- - AppNls: data_rearrange 0.03 0.00 + AppNls: data_rearrange 0.02 0.00 --------------------------------------------------------------------------- AppNls: data_rearrange: alloc and zeros 0.01 0.00 - AppNls: data_rearrange: dnm 0.01 0.00 + AppNls: data_rearrange: dnm 0.00 0.00 AppNls: data_rearrange: sint 0.00 0.00 - AppNls: ns 0.65 0.02 + AppNls: ns 1.07 0.03 AppNls: ns_work 0.01 0.00 - AppNls: nv 0.72 0.02 - AppNls: nv_work 0.02 0.00 + AppNls: nv 1.26 0.04 + AppNls: nv_work 0.01 0.00 -App_gradient 0.17 0.00 +App_gradient 0.27 0.01 + +Compute Hpsi 0.57 0.02 +----------------------------------------------------------------------------- + Compute Hpsi: AppNls 0.17 0.01 + Compute Hpsi: Threaded Apply H 0.40 0.01 -GlobalSums 0.13 0.00 +GlobalSums 0.09 0.00 -Init 0.90 0.02 +Init 1.20 0.04 -Init Voronoi 0.04 0.00 +Init Voronoi 0.06 0.00 -Mix rho 0.04 0.00 +Mix rho 0.10 0.00 ----------------------------------------------------------------------------- - Mix rho: Broyden 0.03 0.00 - Mix rho: Linear 0.00 0.00 + Mix rho: Broyden 0.08 0.00 + Mix rho: Linear 0.01 0.00 -Orbital 0.01 0.00 +Orbital 0.02 0.00 ----------------------------------------------------------------------------- - Orbital: phase and set 0.01 0.00 - Orbital: proj cal 0.01 0.00 + Orbital: phase and set 0.02 0.00 + Orbital: proj cal 0.02 0.00 -VhPfft 0.13 0.00 +VhPfft 0.11 0.00 -Weight 0.02 0.00 +Weight 0.04 0.00 -radial beta 0.09 0.00 +radial beta 0.10 0.00 ------------------------- TIMING INFORMATION FOR THREADS ------------------- Min Max Avg -GlobalSums 0.30 0.30 0.30 +GlobalSums 1.91 1.91 1.91 ----------------------------------------------------------------------------- -Mg_eig 2.57 2.57 2.57 +Mg_eig 3.83 3.83 3.83 ----------------------------------------------------------------------------- - Mg_eig: apply hamiltonian 1.53 1.53 1.53 - Mg_eig: mgrid_solv 0.84 0.84 0.84 + Mg_eig: apply hamiltonian 1.82 1.82 1.82 + Mg_eig: mgrid_solv 1.65 1.65 1.65 diff --git a/tests/RMG/Mg_2atom/input b/tests/RMG/Mg_2atom/input index 7bbf15164..6019dd4ad 100644 --- a/tests/RMG/Mg_2atom/input +++ b/tests/RMG/Mg_2atom/input @@ -1,6 +1,6 @@ # Mg 2-atom test cell with k-points # Expected energy -test_energy="-108.64670076" +test_energy="-108.64674641" test_steps = "13" test_steps_tolerance = "1" diff --git a/tests/RMG/Mg_2atom/input.ref.log b/tests/RMG/Mg_2atom/input.ref.log index 7a8e1f276..95bc6173e 100644 --- a/tests/RMG/Mg_2atom/input.ref.log +++ b/tests/RMG/Mg_2atom/input.ref.log @@ -1,4 +1,4 @@ -RMG initialization ... 1 image(s) total, 1 per node. 24 MPI processes/image. Thread level 2. +RMG initialization ... 1 image(s) total, 1 per node. 16 MPI processes/image. Thread level 2. * * * * * * * * * * @@ -8,9 +8,9 @@ RMG initialization ... 1 image(s) total, 1 per node. 24 MPI processes/image. Thr -- A Real Space Multigrid Electronic structure code -- -- More information at www.rmgdft.org -- -Code Revision: v4.0.0_beta_1428_gc19fd2a4 -Build Date: Nov 23 2022 08:22:11 -Start time: Wed Nov 23 08:27:30 2022 +Code Revision: 5.0.0_beta1_135_ga9bc109b +Build Date: Mar 29 2023 18:32:46 +Start time: Wed Mar 29 18:36:21 2023 NOTICE: RMG internal pseudopotentials have switched to ONCVP from Ultrasoft. You can revert to Ultrasoft by @@ -31,15 +31,15 @@ Run Setup System charge: Neutral Processor Topology - Total PEs: 12 - X direction: 3 + Total PEs: 8 + X direction: 2 Y direction: 2 Z direction: 2 MG Threads/PE: 1 OMP Threads/PE: 1 Grid Points (Linear Anisotropy: 1.132) - X: Total: 24 Per PE: 8 Spacing:0.251 a0 + X: Total: 24 Per PE: 12 Spacing:0.251 a0 Y: Total: 24 Per PE: 12 Spacing:0.251 a0 Z: Total: 44 Per PE: 22 Spacing:0.222 a0 @@ -166,8 +166,8 @@ Pseudopotential generation information: Memory usage (Mbytes): Min Max Total - wave functions 21.90 21.90 525.56 - beta-functions 0.54 0.54 13.03 + wave functions 32.85 32.85 525.55 + beta-functions 14.64 14.64 117.08 @@ -212,180 +212,180 @@ Diagonalization using lapack for step=0 count=9 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 -1 0] -69.0454 [2.000] -69.0386 [2.000] -35.9748 [2.000] -35.9093 [2.000] -35.9063 [2.000] -[kpt 0 -1 1] -35.8989 [2.000] -35.8885 [2.000] -35.8826 [2.000] -0.6592 [2.000] 5.4124 [2.000] -[kpt 0 -1 2] 998.3396 [0.000] 1115.2462 [0.000] 1204.6599 [0.000] 1321.3664 [0.000] 1354.5725 [0.000] -[kpt 0 -1 3] 1377.0608 [0.000] 1443.9189 [0.000] 1544.9656 [0.000] +[kpt 0 -1 0] -69.0454 [2.000] -69.0386 [2.000] -35.9748 [2.000] -35.9093 [2.000] -35.9064 [2.000] +[kpt 0 -1 1] -35.8990 [2.000] -35.8886 [2.000] -35.8827 [2.000] -0.6606 [2.000] 5.3966 [2.000] +[kpt 0 -1 2] 998.0099 [0.000] 1114.8927 [0.000] 1204.2931 [0.000] 1320.9201 [0.000] 1354.1444 [0.000] +[kpt 0 -1 3] 1376.5663 [0.000] 1443.4299 [0.000] 1544.4357 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.333333 -[kpt 1 -1 0] -69.0437 [2.000] -69.0403 [2.000] -35.9602 [2.000] -35.9293 [2.000] -35.9009 [2.000] -[kpt 1 -1 1] -35.8993 [2.000] -35.8870 [2.000] -35.8841 [2.000] 0.0099 [2.000] 2.1859 [2.000] -[kpt 1 -1 2] 969.9160 [0.000] 1088.7962 [0.000] 1116.7489 [0.000] 1199.3420 [0.000] 1235.6361 [0.000] -[kpt 1 -1 3] 1330.0632 [0.000] 1383.2079 [0.000] 1451.1091 [0.000] +[kpt 1 -1 0] -69.0437 [2.000] -69.0403 [2.000] -35.9603 [2.000] -35.9294 [2.000] -35.9011 [2.000] +[kpt 1 -1 1] -35.8994 [2.000] -35.8871 [2.000] -35.8842 [2.000] 0.0076 [2.000] 2.1796 [2.000] +[kpt 1 -1 2] 969.6404 [0.000] 1088.4727 [0.000] 1116.4341 [0.000] 1198.9830 [0.000] 1235.2891 [0.000] +[kpt 1 -1 3] 1329.6388 [0.000] 1382.7572 [0.000] 1450.6384 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.200000 0.000000 -[kpt 2 -1 0] -69.0445 [2.000] -69.0381 [2.000] -35.9717 [2.000] -35.9127 [2.000] -35.9102 [2.000] -[kpt 2 -1 1] -35.9071 [2.000] -35.8917 [2.000] -35.8859 [2.000] 0.1839 [2.000] 6.7073 [2.000] -[kpt 2 -1 2] 963.4724 [0.000] 992.7254 [0.000] 1121.3583 [0.000] 1239.4078 [0.000] 1329.7500 [0.000] -[kpt 2 -1 3] 1343.5131 [0.000] 1445.3818 [0.000] 1539.1607 [0.000] +[kpt 2 -1 0] -69.0445 [2.000] -69.0381 [2.000] -35.9718 [2.000] -35.9128 [2.000] -35.9103 [2.000] +[kpt 2 -1 1] -35.9072 [2.000] -35.8918 [2.000] -35.8860 [2.000] 0.1816 [2.000] 6.6845 [2.000] +[kpt 2 -1 2] 963.2106 [0.000] 992.4300 [0.000] 1121.0615 [0.000] 1239.0109 [0.000] 1329.3186 [0.000] +[kpt 2 -1 3] 1343.0955 [0.000] 1444.9035 [0.000] 1538.6445 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.200000 0.333333 -[kpt 3 -1 0] -69.0429 [2.000] -69.0396 [2.000] -35.9591 [2.000] -35.9317 [2.000] -35.9072 [2.000] -[kpt 3 -1 1] -35.9042 [2.000] -35.8902 [2.000] -35.8874 [2.000] 0.8766 [2.000] 3.2268 [2.000] -[kpt 3 -1 2] 926.0610 [0.000] 1040.8338 [0.000] 1101.1893 [0.000] 1165.9897 [0.000] 1213.8971 [0.000] -[kpt 3 -1 3] 1310.0959 [0.000] 1364.8572 [0.000] 1458.1917 [0.000] +[kpt 3 -1 0] -69.0429 [2.000] -69.0397 [2.000] -35.9592 [2.000] -35.9318 [2.000] -35.9073 [2.000] +[kpt 3 -1 1] -35.9043 [2.000] -35.8904 [2.000] -35.8875 [2.000] 0.8733 [2.000] 3.2176 [2.000] +[kpt 3 -1 2] 925.7826 [0.000] 1040.5159 [0.000] 1100.8538 [0.000] 1165.6367 [0.000] 1213.5089 [0.000] +[kpt 3 -1 3] 1309.6878 [0.000] 1364.3977 [0.000] 1457.6730 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.400000 0.000000 -[kpt 4 -1 0] -69.0430 [2.000] -69.0372 [2.000] -35.9664 [2.000] -35.9231 [2.000] -35.9214 [2.000] -[kpt 4 -1 1] -35.9121 [2.000] -35.8958 [2.000] -35.8903 [2.000] 3.0614 [2.000] 8.9428 [2.000] -[kpt 4 -1 2] 1074.7319 [0.000] 1160.5210 [0.000] 1205.7870 [0.000] 1233.9803 [0.000] 1350.5039 [0.000] -[kpt 4 -1 3] 1395.9931 [0.000] 1462.1873 [0.000] 1594.2133 [0.000] +[kpt 4 -1 0] -69.0431 [2.000] -69.0372 [2.000] -35.9665 [2.000] -35.9231 [2.000] -35.9215 [2.000] +[kpt 4 -1 1] -35.9122 [2.000] -35.8959 [2.000] -35.8904 [2.000] 3.0532 [2.000] 8.9066 [2.000] +[kpt 4 -1 2] 1074.4299 [0.000] 1160.1694 [0.000] 1205.4100 [0.000] 1233.5986 [0.000] 1350.0727 [0.000] +[kpt 4 -1 3] 1395.5688 [0.000] 1461.6735 [0.000] 1593.6104 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.400000 0.333333 -[kpt 5 -1 0] -69.0415 [2.000] -69.0386 [2.000] -35.9580 [2.000] -35.9376 [2.000] -35.9172 [2.000] -[kpt 5 -1 1] -35.9105 [2.000] -35.8943 [2.000] -35.8915 [2.000] 3.9248 [2.000] 6.6730 [2.000] -[kpt 5 -1 2] 828.8077 [0.000] 1003.1152 [0.000] 1140.3538 [0.000] 1190.6226 [0.000] 1258.4610 [0.000] -[kpt 5 -1 3] 1311.5144 [0.000] 1376.9493 [0.000] 1540.8208 [0.000] +[kpt 5 -1 0] -69.0416 [2.000] -69.0387 [2.000] -35.9581 [2.000] -35.9377 [2.000] -35.9173 [2.000] +[kpt 5 -1 1] -35.9106 [2.000] -35.8944 [2.000] -35.8916 [2.000] 3.9133 [2.000] 6.6501 [2.000] +[kpt 5 -1 2] 828.5946 [0.000] 1002.8262 [0.000] 1139.9841 [0.000] 1190.2461 [0.000] 1258.0613 [0.000] +[kpt 5 -1 3] 1311.0954 [0.000] 1376.4953 [0.000] 1540.2363 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.200000 0.200000 0.000000 -[kpt 6 -1 0] -69.0433 [2.000] -69.0374 [2.000] -35.9669 [2.000] -35.9207 [2.000] -35.9189 [2.000] -[kpt 6 -1 1] -35.9122 [2.000] -35.8954 [2.000] -35.8895 [2.000] 2.0083 [2.000] 9.2931 [2.000] -[kpt 6 -1 2] 950.5761 [0.000] 1201.5703 [0.000] 1218.2538 [0.000] 1276.8082 [0.000] 1350.0931 [0.000] -[kpt 6 -1 3] 1387.2900 [0.000] 1435.2287 [0.000] 1463.4066 [0.000] +[kpt 6 -1 0] -69.0433 [2.000] -69.0374 [2.000] -35.9670 [2.000] -35.9208 [2.000] -35.9190 [2.000] +[kpt 6 -1 1] -35.9123 [2.000] -35.8955 [2.000] -35.8897 [2.000] 2.0030 [2.000] 9.2557 [2.000] +[kpt 6 -1 2] 950.3111 [0.000] 1201.1824 [0.000] 1217.9130 [0.000] 1276.3916 [0.000] 1349.6388 [0.000] +[kpt 6 -1 3] 1386.8064 [0.000] 1434.7635 [0.000] 1462.9320 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.200000 0.200000 0.333333 -[kpt 7 -1 0] -69.0418 [2.000] -69.0389 [2.000] -35.9582 [2.000] -35.9370 [2.000] -35.9148 [2.000] -[kpt 7 -1 1] -35.9090 [2.000] -35.8939 [2.000] -35.8910 [2.000] 2.8209 [2.000] 5.7270 [2.000] -[kpt 7 -1 2] 940.7470 [0.000] 1098.4058 [0.000] 1204.8580 [0.000] 1251.9984 [0.000] 1282.4805 [0.000] -[kpt 7 -1 3] 1332.6218 [0.000] 1389.0422 [0.000] 1535.9493 [0.000] +[kpt 7 -1 0] -69.0418 [2.000] -69.0389 [2.000] -35.9583 [2.000] -35.9370 [2.000] -35.9149 [2.000] +[kpt 7 -1 1] -35.9091 [2.000] -35.8940 [2.000] -35.8911 [2.000] 2.8135 [2.000] 5.7080 [2.000] +[kpt 7 -1 2] 940.4642 [0.000] 1098.0737 [0.000] 1204.4961 [0.000] 1251.5898 [0.000] 1282.0841 [0.000] +[kpt 7 -1 3] 1332.1594 [0.000] 1388.5915 [0.000] 1535.3699 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.200000 0.400000 0.000000 -[kpt 8 -1 0] -69.0425 [2.000] -69.0367 [2.000] -35.9655 [2.000] -35.9227 [2.000] -35.9204 [2.000] -[kpt 8 -1 1] -35.9119 [2.000] -35.9015 [2.000] -35.8949 [2.000] 5.9701 [2.000] 8.4888 [2.000] -[kpt 8 -1 2] 822.9841 [0.000] 1006.1287 [0.000] 1072.3173 [0.000] 1100.9868 [0.000] 1158.2145 [0.000] -[kpt 8 -1 3] 1304.3512 [0.000] 1361.1679 [0.000] 1377.1509 [0.000] +[kpt 8 -1 0] -69.0426 [2.000] -69.0367 [2.000] -35.9656 [2.000] -35.9228 [2.000] -35.9204 [2.000] +[kpt 8 -1 1] -35.9119 [2.000] -35.9016 [2.000] -35.8950 [2.000] 5.9522 [2.000] 8.4533 [2.000] +[kpt 8 -1 2] 822.7318 [0.000] 1005.8642 [0.000] 1072.0206 [0.000] 1100.7036 [0.000] 1157.8754 [0.000] +[kpt 8 -1 3] 1303.9718 [0.000] 1360.7330 [0.000] 1376.6976 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.200000 0.400000 0.333333 -[kpt 9 -1 0] -69.0411 [2.000] -69.0382 [2.000] -35.9572 [2.000] -35.9372 [2.000] -35.9164 [2.000] -[kpt 9 -1 1] -35.9099 [2.000] -35.8997 [2.000] -35.8964 [2.000] 6.7516 [2.000] 8.1943 [2.000] -[kpt 9 -1 2] 777.3903 [0.000] 1018.4218 [0.000] 1195.3781 [0.000] 1264.8323 [0.000] 1337.6684 [0.000] -[kpt 9 -1 3] 1383.6863 [0.000] 1449.1677 [0.000] 1544.0631 [0.000] +[kpt 9 -1 0] -69.0411 [2.000] -69.0382 [2.000] -35.9573 [2.000] -35.9372 [2.000] -35.9164 [2.000] +[kpt 9 -1 1] -35.9100 [2.000] -35.8998 [2.000] -35.8965 [2.000] 6.7306 [2.000] 8.1646 [2.000] +[kpt 9 -1 2] 777.1237 [0.000] 1018.0792 [0.000] 1195.0139 [0.000] 1264.4332 [0.000] 1337.2520 [0.000] +[kpt 9 -1 3] 1383.1947 [0.000] 1448.6787 [0.000] 1543.5230 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.200000 -0.400000 0.000000 -[kpt 10 -1 0] -69.0435 [2.000] -69.0372 [2.000] -35.9696 [2.000] -35.9161 [2.000] -35.9116 [2.000] -[kpt 10 -1 1] -35.9096 [2.000] -35.9014 [2.000] -35.8952 [2.000] 2.0370 [2.000] 9.3230 [2.000] -[kpt 10 -1 2] 945.6454 [0.000] 1090.1229 [0.000] 1110.2165 [0.000] 1180.4295 [0.000] 1222.6451 [0.000] -[kpt 10 -1 3] 1325.0617 [0.000] 1385.5324 [0.000] 1435.6829 [0.000] +[kpt 10 -1 0] -69.0436 [2.000] -69.0372 [2.000] -35.9696 [2.000] -35.9162 [2.000] -35.9117 [2.000] +[kpt 10 -1 1] -35.9097 [2.000] -35.9015 [2.000] -35.8953 [2.000] 2.0316 [2.000] 9.2824 [2.000] +[kpt 10 -1 2] 945.3916 [0.000] 1089.8042 [0.000] 1109.9018 [0.000] 1180.0718 [0.000] 1222.2988 [0.000] +[kpt 10 -1 3] 1324.6328 [0.000] 1385.0796 [0.000] 1435.2161 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.200000 -0.400000 0.333333 -[kpt 11 -1 0] -69.0419 [2.000] -69.0387 [2.000] -35.9576 [2.000] -35.9318 [2.000] -35.9108 [2.000] -[kpt 11 -1 1] -35.9071 [2.000] -35.8998 [2.000] -35.8967 [2.000] 2.8189 [2.000] 5.6153 [2.000] -[kpt 11 -1 2] 936.8742 [0.000] 990.5597 [0.000] 1124.1263 [0.000] 1236.9013 [0.000] 1330.1927 [0.000] -[kpt 11 -1 3] 1339.2635 [0.000] 1431.1139 [0.000] 1540.6715 [0.000] +[kpt 11 -1 0] -69.0420 [2.000] -69.0388 [2.000] -35.9577 [2.000] -35.9319 [2.000] -35.9109 [2.000] +[kpt 11 -1 1] -35.9072 [2.000] -35.8999 [2.000] -35.8968 [2.000] 2.8113 [2.000] 5.5965 [2.000] +[kpt 11 -1 2] 936.6210 [0.000] 990.2759 [0.000] 1123.8315 [0.000] 1236.5221 [0.000] 1329.7742 [0.000] +[kpt 11 -1 3] 1338.8343 [0.000] 1430.6412 [0.000] 1540.1535 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.200000 -0.200000 0.000000 -[kpt 12 -1 0] -69.0446 [2.000] -69.0379 [2.000] -35.9732 [2.000] -35.9088 [2.000] -35.9084 [2.000] -[kpt 12 -1 1] -35.9009 [2.000] -35.8976 [2.000] -35.8903 [2.000] 0.1870 [2.000] 6.6098 [2.000] -[kpt 12 -1 2] 927.6819 [0.000] 1032.8754 [0.000] 1103.5599 [0.000] 1163.5274 [0.000] 1210.7850 [0.000] -[kpt 12 -1 3] 1309.0063 [0.000] 1364.8124 [0.000] 1449.3135 [0.000] +[kpt 12 -1 0] -69.0447 [2.000] -69.0380 [2.000] -35.9732 [2.000] -35.9089 [2.000] -35.9086 [2.000] +[kpt 12 -1 1] -35.9011 [2.000] -35.8977 [2.000] -35.8904 [2.000] 0.1845 [2.000] 6.5868 [2.000] +[kpt 12 -1 2] 927.4040 [0.000] 1032.5549 [0.000] 1103.2299 [0.000] 1163.1736 [0.000] 1210.3783 [0.000] +[kpt 12 -1 3] 1308.5950 [0.000] 1364.3467 [0.000] 1448.8017 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.200000 -0.200000 0.333333 -[kpt 13 -1 0] -69.0429 [2.000] -69.0396 [2.000] -35.9590 [2.000] -35.9290 [2.000] -35.9026 [2.000] -[kpt 13 -1 1] -35.9012 [2.000] -35.8957 [2.000] -35.8921 [2.000] 0.8727 [2.000] 3.1830 [2.000] -[kpt 13 -1 2] 1070.8437 [0.000] 1166.1545 [0.000] 1210.2972 [0.000] 1253.6605 [0.000] 1351.6668 [0.000] -[kpt 13 -1 3] 1398.8690 [0.000] 1462.7528 [0.000] 1604.1105 [0.000] +[kpt 13 -1 0] -69.0430 [2.000] -69.0396 [2.000] -35.9590 [2.000] -35.9291 [2.000] -35.9027 [2.000] +[kpt 13 -1 1] -35.9013 [2.000] -35.8958 [2.000] -35.8922 [2.000] 0.8693 [2.000] 3.1737 [2.000] +[kpt 13 -1 2] 1070.5202 [0.000] 1165.8071 [0.000] 1209.9308 [0.000] 1253.2795 [0.000] 1351.2401 [0.000] +[kpt 13 -1 3] 1398.4413 [0.000] 1462.2293 [0.000] 1603.5162 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.400000 0.400000 0.000000 -[kpt 14 -1 0] -69.0425 [2.000] -69.0362 [2.000] -35.9680 [2.000] -35.9144 [2.000] -35.9108 [2.000] -[kpt 14 -1 1] -35.9091 [2.000] -35.9081 [2.000] -35.9019 [2.000] 5.3435 [2.000] 12.4786 [2.000] -[kpt 14 -1 2] 545.5207 [0.000] 995.8859 [0.000] 1034.7151 [0.000] 1184.2369 [0.000] 1240.3795 [0.000] -[kpt 14 -1 3] 1333.6113 [0.000] 1393.1765 [0.000] 1551.5081 [0.000] +[kpt 14 -1 0] -69.0425 [2.000] -69.0362 [2.000] -35.9681 [2.000] -35.9143 [2.000] -35.9109 [2.000] +[kpt 14 -1 1] -35.9091 [2.000] -35.9081 [2.000] -35.9019 [2.000] 5.3286 [2.000] 12.4185 [2.000] +[kpt 14 -1 2] 545.3573 [0.000] 995.6067 [0.000] 1034.4295 [0.000] 1183.8605 [0.000] 1239.9911 [0.000] +[kpt 14 -1 3] 1333.2047 [0.000] 1392.7128 [0.000] 1550.9236 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.400000 0.400000 0.333333 -[kpt 15 -1 0] -69.0409 [2.000] -69.0378 [2.000] -35.9563 [2.000] -35.9308 [2.000] -35.9086 [2.000] -[kpt 15 -1 1] -35.9080 [2.000] -35.9048 [2.000] -35.9041 [2.000] 6.2396 [2.000] 9.3234 [2.000] -[kpt 15 -1 2] 521.6949 [0.000] 1029.5034 [0.000] 1220.8295 [0.000] 1289.8061 [0.000] 1307.0206 [0.000] -[kpt 15 -1 3] 1372.4470 [0.000] 1412.0842 [0.000] 1467.9315 [0.000] +[kpt 15 -1 0] -69.0409 [2.000] -69.0378 [2.000] -35.9563 [2.000] -35.9309 [2.000] -35.9086 [2.000] +[kpt 15 -1 1] -35.9080 [2.000] -35.9047 [2.000] -35.9042 [2.000] 6.2216 [2.000] 9.2863 [2.000] +[kpt 15 -1 2] 521.5310 [0.000] 1029.2091 [0.000] 1220.4663 [0.000] 1289.3805 [0.000] 1306.5750 [0.000] +[kpt 15 -1 3] 1372.0045 [0.000] 1411.6183 [0.000] 1467.4498 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.400000 -0.400000 0.000000 -[kpt 16 -1 0] -69.0434 [2.000] -69.0368 [2.000] -35.9706 [2.000] -35.9119 [2.000] -35.9118 [2.000] -[kpt 16 -1 1] -35.9080 [2.000] -35.9041 [2.000] -35.9024 [2.000] 3.0470 [2.000] 10.9545 [2.000] -[kpt 16 -1 2] 876.6011 [0.000] 1076.7900 [0.000] 1152.8523 [0.000] 1240.5360 [0.000] 1267.7273 [0.000] -[kpt 16 -1 3] 1332.8444 [0.000] 1373.3840 [0.000] 1532.0176 [0.000] +[kpt 16 -1 0] -69.0434 [2.000] -69.0369 [2.000] -35.9706 [2.000] -35.9119 [2.000] -35.9119 [2.000] +[kpt 16 -1 1] -35.9080 [2.000] -35.9042 [2.000] -35.9025 [2.000] 3.0394 [2.000] 10.9007 [2.000] +[kpt 16 -1 2] 876.3392 [0.000] 1076.4640 [0.000] 1152.4849 [0.000] 1240.1511 [0.000] 1267.2955 [0.000] +[kpt 16 -1 3] 1332.3806 [0.000] 1372.9320 [0.000] 1531.4381 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.400000 -0.400000 0.333333 -[kpt 17 -1 0] -69.0417 [2.000] -69.0385 [2.000] -35.9570 [2.000] -35.9287 [2.000] -35.9095 [2.000] -[kpt 17 -1 1] -35.9049 [2.000] -35.9048 [2.000] -35.9042 [2.000] 3.8603 [2.000] 6.8522 [2.000] -[kpt 17 -1 2] 884.0807 [0.000] 1010.8854 [0.000] 1074.4961 [0.000] 1106.6847 [0.000] 1162.6577 [0.000] -[kpt 17 -1 3] 1307.8490 [0.000] 1357.9768 [0.000] 1389.1081 [0.000] +[kpt 17 -1 0] -69.0418 [2.000] -69.0385 [2.000] -35.9570 [2.000] -35.9288 [2.000] -35.9096 [2.000] +[kpt 17 -1 1] -35.9050 [2.000] -35.9049 [2.000] -35.9043 [2.000] 3.8496 [2.000] 6.8263 [2.000] +[kpt 17 -1 2] 883.8411 [0.000] 1010.6068 [0.000] 1074.2022 [0.000] 1106.3949 [0.000] 1162.3360 [0.000] +[kpt 17 -1 3] 1307.4791 [0.000] 1357.5624 [0.000] 1388.6372 [0.000] Charge density mixing: Linear with a constant of 0.50 @@ -417,13 +417,13 @@ Diagonalization using lapack for step=0 count=17 Diagonalization using lapack for step=0 count=18 -FERMI ENERGY = 9.77412777 eV -@@ EIGENVALUE SUM = -25.153533 Ha +FERMI ENERGY = 9.70725362 eV +@@ EIGENVALUE SUM = -25.155585 Ha @@ ION_ION = -53.587199 Ha -@@ ELECTROSTATIC = -33.952759 Ha -@@ VXC = -18.105445 Ha -@@ EXC = -13.929149 Ha -@@ TOTAL ENERGY = -108.517195 Ha +@@ ELECTROSTATIC = -33.952063 Ha +@@ VXC = -18.105471 Ha +@@ EXC = -13.929122 Ha +@@ TOTAL ENERGY = -108.518497 Ha @@ estimated error = **************** Charge density mixing: Linear with a constant of 0.50 @@ -433,195 +433,195 @@ Charge density mixing: Linear with a constant of 0.50 Creating directory Waves successfully WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.3 Mb -WriteData: writing took 0.0 seconds, writing speed 100.061 Mbps +WriteData: total size of each of the 8 files = 3.4 Mb +WriteData: writing took 0.0 seconds, writing speed 78.523 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 0 0] -68.6903 [2.000] -68.6835 [2.000] -35.6964 [2.000] -35.6249 [2.000] -35.6159 [2.000] -[kpt 0 0 1] -35.6079 [2.000] -35.5957 [2.000] -35.5893 [2.000] -0.6351 [2.000] 5.2755 [2.000] -[kpt 0 0 2] 13.8067 [0.000] 27.3473 [0.000] 39.9097 [0.000] 52.1772 [0.000] 68.4784 [0.000] -[kpt 0 0 3] 72.5225 [0.000] 78.7068 [0.000] 100.3687 [0.000] +[kpt 0 0 0] -68.6922 [2.000] -68.6854 [2.000] -35.6968 [2.000] -35.6253 [2.000] -35.6162 [2.000] +[kpt 0 0 1] -35.6084 [2.000] -35.5962 [2.000] -35.5898 [2.000] -0.6367 [2.000] 5.2673 [2.000] +[kpt 0 0 2] 13.4315 [0.000] 26.4715 [0.000] 38.4965 [0.000] 49.8561 [0.000] 64.5049 [0.000] +[kpt 0 0 3] 70.6985 [0.000] 75.3873 [0.000] 97.3560 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.333333 -[kpt 1 0 0] -68.6927 [2.000] -68.6892 [2.000] -35.6795 [2.000] -35.6458 [2.000] -35.6118 [2.000] -[kpt 1 0 1] -35.6093 [2.000] -35.5952 [2.000] -35.5920 [2.000] 0.0181 [2.000] 2.0811 [2.000] -[kpt 1 0 2] 23.8852 [0.000] 30.6087 [0.000] 33.4074 [0.000] 51.6283 [0.000] 65.6691 [0.000] -[kpt 1 0 3] 84.7230 [0.000] 107.1437 [0.000] 132.2103 [0.000] +[kpt 1 0 0] -68.6944 [2.000] -68.6909 [2.000] -35.6798 [2.000] -35.6461 [2.000] -35.6120 [2.000] +[kpt 1 0 1] -35.6096 [2.000] -35.5955 [2.000] -35.5924 [2.000] 0.0158 [2.000] 2.0736 [2.000] +[kpt 1 0 2] 23.0707 [0.000] 29.5622 [0.000] 32.2393 [0.000] 49.0254 [0.000] 63.5796 [0.000] +[kpt 1 0 3] 82.5960 [0.000] 102.8821 [0.000] 129.8930 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.200000 0.000000 -[kpt 2 0 0] -68.7022 [2.000] -68.6957 [2.000] -35.6950 [2.000] -35.6281 [2.000] -35.6258 [2.000] -[kpt 2 0 1] -35.6193 [2.000] -35.6028 [2.000] -35.5965 [2.000] 0.1878 [2.000] 6.3487 [2.000] -[kpt 2 0 2] 18.6336 [0.000] 26.7437 [0.000] 35.3997 [0.000] 40.5429 [0.000] 60.1485 [0.000] -[kpt 2 0 3] 81.8767 [0.000] 104.1725 [0.000] 108.0731 [0.000] +[kpt 2 0 0] -68.7036 [2.000] -68.6971 [2.000] -35.6948 [2.000] -35.6280 [2.000] -35.6258 [2.000] +[kpt 2 0 1] -35.6194 [2.000] -35.6028 [2.000] -35.5965 [2.000] 0.1853 [2.000] 6.3303 [2.000] +[kpt 2 0 2] 18.1153 [0.000] 25.7590 [0.000] 34.3987 [0.000] 39.1651 [0.000] 57.1037 [0.000] +[kpt 2 0 3] 80.2370 [0.000] 99.9823 [0.000] 105.6020 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.200000 0.333333 -[kpt 3 0 0] -68.7163 [2.000] -68.7129 [2.000] -35.6822 [2.000] -35.6521 [2.000] -35.6238 [2.000] -[kpt 3 0 1] -35.6207 [2.000] -35.6060 [2.000] -35.6029 [2.000] 0.8523 [2.000] 3.0050 [2.000] -[kpt 3 0 2] 21.8004 [0.000] 25.7333 [0.000] 34.3036 [0.000] 46.0939 [0.000] 56.3423 [0.000] -[kpt 3 0 3] 80.5924 [0.000] 87.0494 [0.000] 105.3105 [0.000] +[kpt 3 0 0] -68.7170 [2.000] -68.7136 [2.000] -35.6815 [2.000] -35.6515 [2.000] -35.6234 [2.000] +[kpt 3 0 1] -35.6203 [2.000] -35.6055 [2.000] -35.6024 [2.000] 0.8488 [2.000] 2.9922 [2.000] +[kpt 3 0 2] 21.1751 [0.000] 24.8150 [0.000] 33.1177 [0.000] 43.8656 [0.000] 54.3157 [0.000] +[kpt 3 0 3] 78.2004 [0.000] 85.0344 [0.000] 103.2821 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.400000 0.000000 -[kpt 4 0 0] -68.7248 [2.000] -68.7188 [2.000] -35.6940 [2.000] -35.6440 [2.000] -35.6407 [2.000] -[kpt 4 0 1] -35.6352 [2.000] -35.6151 [2.000] -35.6092 [2.000] 2.8024 [2.000] 8.3771 [2.000] -[kpt 4 0 2] 14.5186 [0.000] 24.2694 [0.000] 30.3033 [0.000] 39.8684 [0.000] 48.2379 [0.000] -[kpt 4 0 3] 58.6965 [0.000] 66.1138 [0.000] 102.1489 [0.000] +[kpt 4 0 0] -68.7251 [2.000] -68.7191 [2.000] -35.6929 [2.000] -35.6432 [2.000] -35.6401 [2.000] +[kpt 4 0 1] -35.6342 [2.000] -35.6143 [2.000] -35.6084 [2.000] 2.7906 [2.000] 8.3406 [2.000] +[kpt 4 0 2] 14.1091 [0.000] 23.2878 [0.000] 29.2661 [0.000] 38.4602 [0.000] 46.3478 [0.000] +[kpt 4 0 3] 57.0922 [0.000] 63.6464 [0.000] 98.8025 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.400000 0.333333 -[kpt 5 0 0] -68.7413 [2.000] -68.7382 [2.000] -35.6892 [2.000] -35.6661 [2.000] -35.6433 [2.000] -[kpt 5 0 1] -35.6370 [2.000] -35.6203 [2.000] -35.6172 [2.000] 3.5051 [2.000] 6.1932 [2.000] -[kpt 5 0 2] 13.3047 [0.000] 25.6752 [0.000] 36.4795 [0.000] 45.3519 [0.000] 57.1093 [0.000] -[kpt 5 0 3] 64.1990 [0.000] 83.1574 [0.000] 139.8064 [0.000] +[kpt 5 0 0] -68.7405 [2.000] -68.7374 [2.000] -35.6876 [2.000] -35.6646 [2.000] -35.6419 [2.000] +[kpt 5 0 1] -35.6355 [2.000] -35.6188 [2.000] -35.6159 [2.000] 3.4906 [2.000] 6.1670 [2.000] +[kpt 5 0 2] 13.0246 [0.000] 24.6471 [0.000] 34.3080 [0.000] 43.8190 [0.000] 55.1805 [0.000] +[kpt 5 0 3] 61.5875 [0.000] 80.2552 [0.000] 137.1818 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.200000 0.200000 0.000000 -[kpt 6 0 0] -68.7462 [2.000] -68.7403 [2.000] -35.7004 [2.000] -35.6481 [2.000] -35.6450 [2.000] -[kpt 6 0 1] -35.6412 [2.000] -35.6226 [2.000] -35.6162 [2.000] 1.8962 [2.000] 8.9572 [2.000] -[kpt 6 0 2] 17.4625 [0.000] 30.6672 [0.000] 37.8155 [0.000] 45.7004 [0.000] 59.2916 [0.000] -[kpt 6 0 3] 71.4248 [0.000] 89.7594 [0.000] 117.5654 [0.000] +[kpt 6 0 0] -68.7453 [2.000] -68.7394 [2.000] -35.6986 [2.000] -35.6466 [2.000] -35.6436 [2.000] +[kpt 6 0 1] -35.6395 [2.000] -35.6211 [2.000] -35.6147 [2.000] 1.8897 [2.000] 8.9358 [2.000] +[kpt 6 0 2] 16.8439 [0.000] 30.0064 [0.000] 36.1541 [0.000] 43.8429 [0.000] 57.4622 [0.000] +[kpt 6 0 3] 69.3764 [0.000] 87.1214 [0.000] 115.6194 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.200000 0.200000 0.333333 -[kpt 7 0 0] -68.7525 [2.000] -68.7495 [2.000] -35.6922 [2.000] -35.6685 [2.000] -35.6438 [2.000] -[kpt 7 0 1] -35.6383 [2.000] -35.6241 [2.000] -35.6210 [2.000] 2.6119 [2.000] 5.2954 [2.000] -[kpt 7 0 2] 20.0940 [0.000] 26.6278 [0.000] 37.3424 [0.000] 44.4837 [0.000] 50.4410 [0.000] -[kpt 7 0 3] 60.1546 [0.000] 99.5866 [0.000] 122.0173 [0.000] +[kpt 7 0 0] -68.7511 [2.000] -68.7481 [2.000] -35.6902 [2.000] -35.6665 [2.000] -35.6421 [2.000] +[kpt 7 0 1] -35.6365 [2.000] -35.6223 [2.000] -35.6191 [2.000] 2.6010 [2.000] 5.2681 [2.000] +[kpt 7 0 2] 19.3887 [0.000] 25.0591 [0.000] 35.3974 [0.000] 42.8134 [0.000] 48.7780 [0.000] +[kpt 7 0 3] 58.2206 [0.000] 97.2661 [0.000] 117.0866 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.200000 0.400000 0.000000 -[kpt 8 0 0] -68.7605 [2.000] -68.7545 [2.000] -35.7041 [2.000] -35.6546 [2.000] -35.6527 [2.000] -[kpt 8 0 1] -35.6460 [2.000] -35.6358 [2.000] -35.6286 [2.000] 5.4137 [2.000] 6.4296 [2.000] -[kpt 8 0 2] 14.3761 [0.000] 22.7060 [0.000] 31.2277 [0.000] 50.4965 [0.000] 58.2738 [0.000] -[kpt 8 0 3] 66.1497 [0.000] 76.3760 [0.000] 96.0673 [0.000] +[kpt 8 0 0] -68.7587 [2.000] -68.7527 [2.000] -35.7016 [2.000] -35.6527 [2.000] -35.6506 [2.000] +[kpt 8 0 1] -35.6436 [2.000] -35.6336 [2.000] -35.6264 [2.000] 5.3941 [2.000] 6.3907 [2.000] +[kpt 8 0 2] 14.2273 [0.000] 21.2030 [0.000] 29.6397 [0.000] 48.4172 [0.000] 56.5471 [0.000] +[kpt 8 0 3] 64.7650 [0.000] 73.8971 [0.000] 93.9791 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.200000 0.400000 0.333333 -[kpt 9 0 0] -68.7029 [2.000] -68.6998 [2.000] -35.6811 [2.000] -35.6576 [2.000] -35.6336 [2.000] -[kpt 9 0 1] -35.6281 [2.000] -35.6150 [2.000] -35.6113 [2.000] 6.1889 [2.000] 7.1381 [2.000] -[kpt 9 0 2] 9.7742 [0.500] 18.9931 [0.000] 35.6190 [0.000] 48.4576 [0.000] 62.0650 [0.000] -[kpt 9 0 3] 76.6664 [0.000] 80.2918 [0.000] 102.7241 [0.000] +[kpt 9 0 0] -68.7038 [2.000] -68.7006 [2.000] -35.6809 [2.000] -35.6573 [2.000] -35.6332 [2.000] +[kpt 9 0 1] -35.6277 [2.000] -35.6145 [2.000] -35.6109 [2.000] 6.1684 [2.000] 7.1019 [2.000] +[kpt 9 0 2] 9.7074 [0.500] 18.2393 [0.000] 33.9899 [0.000] 46.7996 [0.000] 59.5321 [0.000] +[kpt 9 0 3] 74.7717 [0.000] 78.5520 [0.000] 98.9041 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.200000 -0.400000 0.000000 -[kpt 10 0 0] -68.7132 [2.000] -68.7069 [2.000] -35.6972 [2.000] -35.6355 [2.000] -35.6322 [2.000] -[kpt 10 0 1] -35.6295 [2.000] -35.6193 [2.000] -35.6121 [2.000] 1.9189 [2.000] 8.8627 [2.000] -[kpt 10 0 2] 19.2842 [0.000] 23.3764 [0.000] 35.6202 [0.000] 47.4846 [0.000] 59.4750 [0.000] -[kpt 10 0 3] 77.0505 [0.000] 104.2769 [0.000] 129.6167 [0.000] +[kpt 10 0 0] -68.7137 [2.000] -68.7074 [2.000] -35.6965 [2.000] -35.6348 [2.000] -35.6316 [2.000] +[kpt 10 0 1] -35.6288 [2.000] -35.6186 [2.000] -35.6114 [2.000] 1.9107 [2.000] 8.8405 [2.000] +[kpt 10 0 2] 18.7010 [0.000] 22.5066 [0.000] 34.3781 [0.000] 45.2487 [0.000] 57.4840 [0.000] +[kpt 10 0 3] 74.8618 [0.000] 100.1087 [0.000] 126.9743 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.200000 -0.400000 0.333333 -[kpt 11 0 0] -68.7282 [2.000] -68.7249 [2.000] -35.6869 [2.000] -35.6586 [2.000] -35.6347 [2.000] -[kpt 11 0 1] -35.6312 [2.000] -35.6236 [2.000] -35.6199 [2.000] 2.6217 [2.000] 5.1607 [2.000] -[kpt 11 0 2] 17.7916 [0.000] 27.5416 [0.000] 34.1767 [0.000] 41.3872 [0.000] 51.2868 [0.000] -[kpt 11 0 3] 79.5393 [0.000] 97.2264 [0.000] 107.6758 [0.000] +[kpt 11 0 0] -68.7279 [2.000] -68.7246 [2.000] -35.6858 [2.000] -35.6574 [2.000] -35.6336 [2.000] +[kpt 11 0 1] -35.6300 [2.000] -35.6222 [2.000] -35.6186 [2.000] 2.6113 [2.000] 5.1374 [2.000] +[kpt 11 0 2] 17.2764 [0.000] 26.5698 [0.000] 33.0629 [0.000] 40.2728 [0.000] 49.0871 [0.000] +[kpt 11 0 3] 77.3851 [0.000] 93.8045 [0.000] 103.1542 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.200000 -0.200000 0.000000 -[kpt 12 0 0] -68.7344 [2.000] -68.7277 [2.000] -35.7056 [2.000] -35.6355 [2.000] -35.6336 [2.000] -[kpt 12 0 1] -35.6255 [2.000] -35.6213 [2.000] -35.6135 [2.000] 0.1948 [2.000] 6.3001 [2.000] -[kpt 12 0 2] 16.6663 [0.000] 27.0627 [0.000] 35.8275 [0.000] 38.7174 [0.000] 54.3027 [0.000] -[kpt 12 0 3] 82.2847 [0.000] 85.9100 [0.000] 102.7675 [0.000] +[kpt 12 0 0] -68.7340 [2.000] -68.7273 [2.000] -35.7042 [2.000] -35.6342 [2.000] -35.6320 [2.000] +[kpt 12 0 1] -35.6241 [2.000] -35.6200 [2.000] -35.6122 [2.000] 0.1922 [2.000] 6.2841 [2.000] +[kpt 12 0 2] 16.0960 [0.000] 26.1724 [0.000] 34.5022 [0.000] 36.7924 [0.000] 52.3394 [0.000] +[kpt 12 0 3] 80.3146 [0.000] 83.7233 [0.000] 100.6447 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.200000 -0.200000 0.333333 -[kpt 13 0 0] -68.7398 [2.000] -68.7364 [2.000] -35.6900 [2.000] -35.6578 [2.000] -35.6296 [2.000] -[kpt 13 0 1] -35.6278 [2.000] -35.6215 [2.000] -35.6177 [2.000] 0.8531 [2.000] 2.9497 [2.000] -[kpt 13 0 2] 21.8882 [0.000] 24.2892 [0.000] 30.2095 [0.000] 37.2079 [0.000] 49.0541 [0.000] -[kpt 13 0 3] 59.0679 [0.000] 72.5729 [0.000] 82.9385 [0.000] +[kpt 13 0 0] -68.7391 [2.000] -68.7356 [2.000] -35.6885 [2.000] -35.6562 [2.000] -35.6279 [2.000] +[kpt 13 0 1] -35.6262 [2.000] -35.6200 [2.000] -35.6162 [2.000] 0.8494 [2.000] 2.9372 [2.000] +[kpt 13 0 2] 21.4132 [0.000] 23.6779 [0.000] 28.6796 [0.000] 35.6004 [0.000] 46.8419 [0.000] +[kpt 13 0 3] 57.1381 [0.000] 70.4840 [0.000] 80.4519 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.400000 0.400000 0.000000 -[kpt 14 0 0] -68.7413 [2.000] -68.7350 [2.000] -35.7021 [2.000] -35.6426 [2.000] -35.6400 [2.000] -[kpt 14 0 1] -35.6380 [2.000] -35.6360 [2.000] -35.6299 [2.000] 5.1016 [2.000] 9.7114 [2.000] -[kpt 14 0 2] 12.5978 [0.000] 26.5186 [0.000] 45.8436 [0.000] 50.7024 [0.000] 61.3480 [0.000] -[kpt 14 0 3] 74.9828 [0.000] 81.5987 [0.000] 123.0697 [0.000] +[kpt 14 0 0] -68.7404 [2.000] -68.7341 [2.000] -35.7003 [2.000] -35.6409 [2.000] -35.6383 [2.000] +[kpt 14 0 1] -35.6362 [2.000] -35.6341 [2.000] -35.6282 [2.000] 5.0911 [2.000] 9.6962 [2.000] +[kpt 14 0 2] 12.5826 [0.000] 24.6846 [0.000] 44.6348 [0.000] 48.5767 [0.000] 59.7053 [0.000] +[kpt 14 0 3] 72.4651 [0.000] 78.6470 [0.000] 120.0722 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.400000 0.400000 0.333333 -[kpt 15 0 0] -68.7449 [2.000] -68.7416 [2.000] -35.6899 [2.000] -35.6622 [2.000] -35.6403 [2.000] -[kpt 15 0 1] -35.6381 [2.000] -35.6353 [2.000] -35.6346 [2.000] 5.8803 [2.000] 8.4514 [2.000] -[kpt 15 0 2] 10.4453 [0.000] 23.5505 [0.000] 39.0318 [0.000] 43.1905 [0.000] 61.1756 [0.000] -[kpt 15 0 3] 78.9162 [0.000] 100.7585 [0.000] 123.9432 [0.000] +[kpt 15 0 0] -68.7437 [2.000] -68.7405 [2.000] -35.6879 [2.000] -35.6602 [2.000] -35.6382 [2.000] +[kpt 15 0 1] -35.6361 [2.000] -35.6332 [2.000] -35.6325 [2.000] 5.8670 [2.000] 8.4365 [2.000] +[kpt 15 0 2] 10.4371 [0.000] 22.6196 [0.000] 37.9533 [0.000] 41.9865 [0.000] 59.8832 [0.000] +[kpt 15 0 3] 76.7400 [0.000] 98.1590 [0.000] 121.9186 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.400000 -0.400000 0.000000 -[kpt 16 0 0] -68.7504 [2.000] -68.7439 [2.000] -35.7071 [2.000] -35.6448 [2.000] -35.6429 [2.000] -[kpt 16 0 1] -35.6392 [2.000] -35.6352 [2.000] -35.6338 [2.000] 2.8322 [2.000] 10.2875 [0.000] -[kpt 16 0 2] 12.2653 [0.000] 22.4603 [0.000] 32.7286 [0.000] 41.6437 [0.000] 48.4839 [0.000] -[kpt 16 0 3] 57.7027 [0.000] 95.9286 [0.000] 122.7618 [0.000] +[kpt 16 0 0] -68.7491 [2.000] -68.7426 [2.000] -35.7048 [2.000] -35.6426 [2.000] -35.6405 [2.000] +[kpt 16 0 1] -35.6369 [2.000] -35.6330 [2.000] -35.6317 [2.000] 2.8198 [2.000] 10.2447 [0.000] +[kpt 16 0 2] 11.9148 [0.000] 21.5367 [0.000] 31.3365 [0.000] 39.1381 [0.000] 46.7108 [0.000] +[kpt 16 0 3] 56.2003 [0.000] 93.5287 [0.000] 118.3905 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.400000 -0.400000 0.333333 -[kpt 17 0 0] -68.7559 [2.000] -68.7526 [2.000] -35.6934 [2.000] -35.6631 [2.000] -35.6448 [2.000] -[kpt 17 0 1] -35.6398 [2.000] -35.6385 [2.000] -35.6378 [2.000] 3.5093 [2.000] 6.2590 [2.000] -[kpt 17 0 2] 12.3275 [0.000] 27.2595 [0.000] 36.3646 [0.000] 43.7175 [0.000] 54.6899 [0.000] -[kpt 17 0 3] 60.3260 [0.000] 74.4501 [0.000] 99.7696 [0.000] +[kpt 17 0 0] -68.7541 [2.000] -68.7508 [2.000] -35.6908 [2.000] -35.6605 [2.000] -35.6423 [2.000] +[kpt 17 0 1] -35.6372 [2.000] -35.6360 [2.000] -35.6353 [2.000] 3.4945 [2.000] 6.2280 [2.000] +[kpt 17 0 2] 12.0265 [0.000] 25.7392 [0.000] 34.7088 [0.000] 42.0682 [0.000] 52.5434 [0.000] +[kpt 17 0 3] 58.1122 [0.000] 72.4329 [0.000] 97.9689 [0.000] Total charge in supercell = 20.00000000 - quench: [md: 0/100 scf: 0/200 step time: 0.38 scf time: 0.42 secs RMS[dV]: 8.23e-03 ] + quench: [md: 0/100 scf: 0/200 step time: 0.51 scf time: 0.59 secs RMS[dV]: 8.49e-03 ] -average potential = -5.56e-16 +average potential = -9.69e-16 Diagonalization using lapack for step=1 count=19 @@ -650,19 +650,19 @@ Diagonalization using lapack for step=1 count=26 Diagonalization using lapack for step=1 count=27 -FERMI ENERGY = 8.26665779 eV -@@ EIGENVALUE SUM = -25.333492 Ha +FERMI ENERGY = 7.90652254 eV +@@ EIGENVALUE SUM = -25.343456 Ha @@ ION_ION = -53.587199 Ha -@@ ELECTROSTATIC = -33.817792 Ha -@@ VXC = -18.082192 Ha -@@ EXC = -13.911285 Ha -@@ TOTAL ENERGY = -108.567576 Ha -@@ estimated error = 1.09e-03 Ha +@@ ELECTROSTATIC = -33.810721 Ha +@@ VXC = -18.081224 Ha +@@ EXC = -13.910515 Ha +@@ TOTAL ENERGY = -108.570667 Ha +@@ estimated error = 1.17e-03 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 1/200 step time: 0.37 scf time: 0.79 secs RMS[dV]: 6.35e-03 ] + quench: [md: 0/100 scf: 1/200 step time: 0.55 scf time: 1.14 secs RMS[dV]: 6.54e-03 ] -average potential = 1.08e-16 +average potential = 3.77e-16 Diagonalization using lapack for step=2 count=28 @@ -691,19 +691,19 @@ Diagonalization using lapack for step=2 count=35 Diagonalization using lapack for step=2 count=36 -FERMI ENERGY = 7.38365514 eV -@@ EIGENVALUE SUM = -25.599690 Ha +FERMI ENERGY = 7.23195667 eV +@@ EIGENVALUE SUM = -25.614145 Ha @@ ION_ION = -53.587199 Ha -@@ ELECTROSTATIC = -33.571601 Ha -@@ VXC = -18.048933 Ha -@@ EXC = -13.885800 Ha -@@ TOTAL ENERGY = -108.595357 Ha -@@ estimated error = 3.54e-03 Ha +@@ ELECTROSTATIC = -33.559758 Ha +@@ VXC = -18.047534 Ha +@@ EXC = -13.884712 Ha +@@ TOTAL ENERGY = -108.598281 Ha +@@ estimated error = 3.66e-03 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 2/200 step time: 0.37 scf time: 1.16 secs RMS[dV]: 1.13e-02 ] + quench: [md: 0/100 scf: 2/200 step time: 0.49 scf time: 1.62 secs RMS[dV]: 1.15e-02 ] -average potential = -1.61e-16 +average potential = -2.51e-16 Diagonalization using lapack for step=3 count=37 @@ -732,19 +732,19 @@ Diagonalization using lapack for step=3 count=44 Diagonalization using lapack for step=3 count=45 -FERMI ENERGY = 6.74300709 eV -@@ EIGENVALUE SUM = -25.773278 Ha +FERMI ENERGY = 6.61540865 eV +@@ EIGENVALUE SUM = -25.789486 Ha @@ ION_ION = -53.587199 Ha -@@ ELECTROSTATIC = -33.414654 Ha -@@ VXC = -18.031865 Ha -@@ EXC = -13.872731 Ha -@@ TOTAL ENERGY = -108.615997 Ha -@@ estimated error = 1.79e-03 Ha +@@ ELECTROSTATIC = -33.400838 Ha +@@ VXC = -18.030528 Ha +@@ EXC = -13.871699 Ha +@@ TOTAL ENERGY = -108.618694 Ha +@@ estimated error = 1.85e-03 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 3/200 step time: 0.37 scf time: 1.53 secs RMS[dV]: 8.11e-03 ] + quench: [md: 0/100 scf: 3/200 step time: 0.49 scf time: 2.11 secs RMS[dV]: 8.26e-03 ] -average potential = 6.28e-17 +average potential = -4.31e-16 Davidson converged in 5 steps Davidson converged in 6 steps Davidson converged in 6 steps @@ -755,19 +755,19 @@ Davidson converged in 7 steps Davidson converged in 5 steps Davidson converged in 5 steps -FERMI ENERGY = 6.14028040 eV -@@ EIGENVALUE SUM = -25.892741 Ha +FERMI ENERGY = 6.13872343 eV +@@ EIGENVALUE SUM = -25.899540 Ha @@ ION_ION = -53.587199 Ha -@@ ELECTROSTATIC = -33.324376 Ha -@@ VXC = -18.025364 Ha -@@ EXC = -13.867759 Ha -@@ TOTAL ENERGY = -108.646711 Ha -@@ estimated error = 9.33e-04 Ha +@@ ELECTROSTATIC = -33.317539 Ha +@@ VXC = -18.025002 Ha +@@ EXC = -13.867477 Ha +@@ TOTAL ENERGY = -108.646752 Ha +@@ estimated error = 8.16e-04 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 4/200 step time: 0.55 scf time: 2.08 secs RMS[dV]: 6.04e-03 ] + quench: [md: 0/100 scf: 4/200 step time: 0.82 scf time: 2.93 secs RMS[dV]: 5.61e-03 ] -average potential = 5.38e-17 +average potential = 7.00e-16 Davidson converged in 4 steps Davidson converged in 2 steps Davidson converged in 1 steps @@ -775,234 +775,234 @@ Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -Davidson converged in 1 steps +Davidson converged in 2 steps Davidson converged in 1 steps -FERMI ENERGY = 6.13449939 eV -@@ EIGENVALUE SUM = -25.905090 Ha +FERMI ENERGY = 6.13382048 eV +@@ EIGENVALUE SUM = -25.907580 Ha @@ ION_ION = -53.587199 Ha -@@ ELECTROSTATIC = -33.313208 Ha -@@ VXC = -18.030660 Ha -@@ EXC = -13.871865 Ha -@@ TOTAL ENERGY = -108.646702 Ha -@@ estimated error = 2.37e-04 Ha +@@ ELECTROSTATIC = -33.310775 Ha +@@ VXC = -18.030699 Ha +@@ EXC = -13.871892 Ha +@@ TOTAL ENERGY = -108.646747 Ha +@@ estimated error = 2.01e-04 Ha Charge density mixing: Broyden WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.2 Mb -WriteData: writing took 0.0 seconds, writing speed 93.736 Mbps +WriteData: total size of each of the 8 files = 3.2 Mb +WriteData: writing took 0.0 seconds, writing speed 72.812 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 5 0] -69.8425 [2.000] -69.8360 [2.000] -36.6747 [2.000] -36.6107 [2.000] -36.5998 [2.000] -[kpt 0 5 1] -36.5941 [2.000] -36.5839 [2.000] -36.5767 [2.000] -0.7453 [2.000] 4.4931 [2.000] -[kpt 0 5 2] 5.0209 [2.000] 16.6942 [0.000] 17.2055 [0.000] 17.2559 [0.000] 17.9126 [0.000] -[kpt 0 5 3] 18.1308 [0.000] 18.2335 [0.000] 20.5571 [0.000] +[kpt 0 5 0] -69.8465 [2.000] -69.8400 [2.000] -36.6791 [2.000] -36.6152 [2.000] -36.6034 [2.000] +[kpt 0 5 1] -36.5977 [2.000] -36.5884 [2.000] -36.5811 [2.000] -0.7459 [2.000] 4.4923 [2.000] +[kpt 0 5 2] 5.0204 [2.000] 16.6928 [0.000] 17.2048 [0.000] 17.2537 [0.000] 17.9089 [0.000] +[kpt 0 5 3] 18.1298 [0.000] 18.2315 [0.000] 20.5500 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.333333 -[kpt 1 5 0] -69.8409 [2.000] -69.8376 [2.000] -36.6598 [2.000] -36.6286 [2.000] -36.5984 [2.000] -[kpt 1 5 1] -36.5956 [2.000] -36.5803 [2.000] -36.5775 [2.000] -0.1186 [2.000] 1.7327 [2.000] -[kpt 1 5 2] 8.8404 [0.000] 13.7283 [0.000] 17.6911 [0.000] 17.7149 [0.000] 18.1389 [0.000] -[kpt 1 5 3] 18.4630 [0.000] 18.4795 [0.000] 18.7790 [0.000] +[kpt 1 5 0] -69.8449 [2.000] -69.8416 [2.000] -36.6642 [2.000] -36.6330 [2.000] -36.6020 [2.000] +[kpt 1 5 1] -36.5991 [2.000] -36.5848 [2.000] -36.5819 [2.000] -0.1192 [2.000] 1.7321 [2.000] +[kpt 1 5 2] 8.8397 [0.000] 13.7274 [0.000] 17.6896 [0.000] 17.7132 [0.000] 18.1345 [0.000] +[kpt 1 5 3] 18.4616 [0.000] 18.4773 [0.000] 18.7820 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.200000 0.000000 -[kpt 2 5 0] -69.8417 [2.000] -69.8355 [2.000] -36.6717 [2.000] -36.6117 [2.000] -36.6038 [2.000] -[kpt 2 5 1] -36.5983 [2.000] -36.5891 [2.000] -36.5836 [2.000] 0.0423 [2.000] 5.2090 [2.000] -[kpt 2 5 2] 5.7752 [2.000] 11.3969 [0.000] 14.6212 [0.000] 14.9762 [0.000] 15.9932 [0.000] -[kpt 2 5 3] 16.7432 [0.000] 19.5812 [0.000] 20.7276 [0.000] +[kpt 2 5 0] -69.8457 [2.000] -69.8395 [2.000] -36.6762 [2.000] -36.6161 [2.000] -36.6073 [2.000] +[kpt 2 5 1] -36.6019 [2.000] -36.5934 [2.000] -36.5880 [2.000] 0.0417 [2.000] 5.2082 [2.000] +[kpt 2 5 2] 5.7747 [2.000] 11.3963 [0.000] 14.6187 [0.000] 14.9751 [0.000] 15.9907 [0.000] +[kpt 2 5 3] 16.7427 [0.000] 19.5654 [0.000] 20.7257 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.200000 0.333333 -[kpt 3 5 0] -69.8401 [2.000] -69.8370 [2.000] -36.6584 [2.000] -36.6296 [2.000] -36.6023 [2.000] -[kpt 3 5 1] -36.5994 [2.000] -36.5854 [2.000] -36.5831 [2.000] 0.6632 [2.000] 2.4973 [2.000] -[kpt 3 5 2] 9.4829 [0.000] 11.9454 [0.000] 13.5032 [0.000] 14.2496 [0.000] 15.3805 [0.000] -[kpt 3 5 3] 16.3091 [0.000] 17.2573 [0.000] 17.5596 [0.000] +[kpt 3 5 0] -69.8442 [2.000] -69.8410 [2.000] -36.6628 [2.000] -36.6340 [2.000] -36.6058 [2.000] +[kpt 3 5 1] -36.6030 [2.000] -36.5898 [2.000] -36.5875 [2.000] 0.6626 [2.000] 2.4966 [2.000] +[kpt 3 5 2] 9.4821 [0.000] 11.9444 [0.000] 13.4977 [0.000] 14.2489 [0.000] 15.3794 [0.000] +[kpt 3 5 3] 16.3074 [0.000] 17.2555 [0.000] 17.5581 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.400000 0.000000 -[kpt 4 5 0] -69.8403 [2.000] -69.8346 [2.000] -36.6666 [2.000] -36.6135 [2.000] -36.6122 [2.000] -[kpt 4 5 1] -36.6076 [2.000] -36.5942 [2.000] -36.5929 [2.000] 2.3626 [2.000] 6.0220 [2.000] -[kpt 4 5 2] 7.3599 [0.000] 8.2640 [0.000] 11.0119 [0.000] 11.6928 [0.000] 13.5725 [0.000] -[kpt 4 5 3] 13.7414 [0.000] 18.7753 [0.000] 19.9742 [0.000] +[kpt 4 5 0] -69.8443 [2.000] -69.8386 [2.000] -36.6710 [2.000] -36.6179 [2.000] -36.6158 [2.000] +[kpt 4 5 1] -36.6114 [2.000] -36.5983 [2.000] -36.5971 [2.000] 2.3620 [2.000] 6.0213 [2.000] +[kpt 4 5 2] 7.3586 [0.000] 8.2635 [0.000] 11.0108 [0.000] 11.6921 [0.000] 13.5711 [0.000] +[kpt 4 5 3] 13.7402 [0.000] 18.7715 [0.000] 19.9724 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.400000 0.333333 -[kpt 5 5 0] -69.8389 [2.000] -69.8360 [2.000] -36.6564 [2.000] -36.6323 [2.000] -36.6101 [2.000] -[kpt 5 5 1] -36.6067 [2.000] -36.5916 [2.000] -36.5899 [2.000] 2.9656 [2.000] 4.7248 [2.000] -[kpt 5 5 2] 6.7849 [0.000] 8.4824 [0.000] 11.7387 [0.000] 13.7767 [0.000] 14.0800 [0.000] -[kpt 5 5 3] 14.9252 [0.000] 15.6885 [0.000] 17.0010 [0.000] +[kpt 5 5 0] -69.8429 [2.000] -69.8400 [2.000] -36.6608 [2.000] -36.6367 [2.000] -36.6137 [2.000] +[kpt 5 5 1] -36.6103 [2.000] -36.5958 [2.000] -36.5942 [2.000] 2.9650 [2.000] 4.7242 [2.000] +[kpt 5 5 2] 6.7843 [0.000] 8.4816 [0.000] 11.7380 [0.000] 13.7747 [0.000] 14.0791 [0.000] +[kpt 5 5 3] 14.9241 [0.000] 15.6875 [0.000] 16.9991 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.200000 0.200000 0.000000 -[kpt 6 5 0] -69.8405 [2.000] -69.8348 [2.000] -36.6671 [2.000] -36.6136 [2.000] -36.6065 [2.000] -[kpt 6 5 1] -36.6008 [2.000] -36.5979 [2.000] -36.5958 [2.000] 1.5957 [2.000] 6.6471 [0.000] -[kpt 6 5 2] 7.0734 [0.000] 8.9945 [0.000] 9.7280 [0.000] 13.3072 [0.000] 13.8303 [0.000] -[kpt 6 5 3] 14.7240 [0.000] 15.8903 [0.000] 19.2926 [0.000] +[kpt 6 5 0] -69.8445 [2.000] -69.8388 [2.000] -36.6715 [2.000] -36.6180 [2.000] -36.6100 [2.000] +[kpt 6 5 1] -36.6044 [2.000] -36.6023 [2.000] -36.6001 [2.000] 1.5951 [2.000] 6.6457 [0.000] +[kpt 6 5 2] 7.0726 [0.000] 8.9941 [0.000] 9.7267 [0.000] 13.3054 [0.000] 13.8301 [0.000] +[kpt 6 5 3] 14.7233 [0.000] 15.8889 [0.000] 19.2906 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.200000 0.200000 0.333333 -[kpt 7 5 0] -69.8391 [2.000] -69.8363 [2.000] -36.6567 [2.000] -36.6320 [2.000] -36.6051 [2.000] -[kpt 7 5 1] -36.6022 [2.000] -36.5938 [2.000] -36.5919 [2.000] 2.2049 [2.000] 4.0002 [2.000] -[kpt 7 5 2] 9.5714 [0.000] 9.5739 [0.000] 10.9942 [0.000] 11.3187 [0.000] 12.0462 [0.000] -[kpt 7 5 3] 16.2125 [0.000] 18.3883 [0.000] 18.4023 [0.000] +[kpt 7 5 0] -69.8431 [2.000] -69.8403 [2.000] -36.6611 [2.000] -36.6364 [2.000] -36.6086 [2.000] +[kpt 7 5 1] -36.6058 [2.000] -36.5982 [2.000] -36.5963 [2.000] 2.2043 [2.000] 3.9995 [2.000] +[kpt 7 5 2] 9.5699 [0.000] 9.5737 [0.000] 10.9927 [0.000] 11.3180 [0.000] 12.0451 [0.000] +[kpt 7 5 3] 16.2109 [0.000] 18.3829 [0.000] 18.3865 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.200000 0.400000 0.000000 -[kpt 8 5 0] -69.8398 [2.000] -69.8342 [2.000] -36.6658 [2.000] -36.6144 [2.000] -36.6133 [2.000] -[kpt 8 5 1] -36.6083 [2.000] -36.5973 [2.000] -36.5953 [2.000] 4.6055 [2.000] 4.6324 [2.000] -[kpt 8 5 2] 8.2074 [0.000] 9.2247 [0.000] 9.8393 [0.000] 10.1599 [0.000] 10.8975 [0.000] -[kpt 8 5 3] 13.3749 [0.000] 14.6395 [0.000] 19.2134 [0.000] +[kpt 8 5 0] -69.8438 [2.000] -69.8382 [2.000] -36.6702 [2.000] -36.6180 [2.000] -36.6177 [2.000] +[kpt 8 5 1] -36.6119 [2.000] -36.6015 [2.000] -36.5996 [2.000] 4.6048 [2.000] 4.6318 [2.000] +[kpt 8 5 2] 8.2066 [0.000] 9.2236 [0.000] 9.8384 [0.000] 10.1594 [0.000] 10.8971 [0.000] +[kpt 8 5 3] 13.3743 [0.000] 14.6384 [0.000] 19.2116 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.200000 0.400000 0.333333 -[kpt 9 5 0] -69.8384 [2.000] -69.8356 [2.000] -36.6557 [2.000] -36.6318 [2.000] -36.6125 [2.000] -[kpt 9 5 1] -36.6090 [2.000] -36.5936 [2.000] -36.5917 [2.000] 5.1592 [2.000] 5.1965 [2.000] -[kpt 9 5 2] 7.0174 [0.000] 7.0832 [0.000] 9.0297 [0.000] 10.5926 [0.000] 14.0928 [0.000] -[kpt 9 5 3] 14.5096 [0.000] 17.7898 [0.000] 18.5659 [0.000] +[kpt 9 5 0] -69.8424 [2.000] -69.8396 [2.000] -36.6601 [2.000] -36.6362 [2.000] -36.6160 [2.000] +[kpt 9 5 1] -36.6125 [2.000] -36.5979 [2.000] -36.5961 [2.000] 5.1586 [2.000] 5.1958 [2.000] +[kpt 9 5 2] 7.0166 [0.000] 7.0826 [0.000] 9.0284 [0.000] 10.5916 [0.000] 14.0917 [0.000] +[kpt 9 5 3] 14.5084 [0.000] 17.7868 [0.000] 18.5610 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.200000 -0.400000 0.000000 -[kpt 10 5 0] -69.8408 [2.000] -69.8346 [2.000] -36.6697 [2.000] -36.6153 [2.000] -36.6111 [2.000] -[kpt 10 5 1] -36.6081 [2.000] -36.5914 [2.000] -36.5858 [2.000] 1.5971 [2.000] 6.6438 [0.000] -[kpt 10 5 2] 7.1832 [0.000] 9.0430 [0.000] 9.2948 [0.000] 13.6273 [0.000] 14.3629 [0.000] -[kpt 10 5 3] 14.4250 [0.000] 15.5499 [0.000] 19.5790 [0.000] +[kpt 10 5 0] -69.8448 [2.000] -69.8386 [2.000] -36.6741 [2.000] -36.6188 [2.000] -36.6155 [2.000] +[kpt 10 5 1] -36.6117 [2.000] -36.5958 [2.000] -36.5902 [2.000] 1.5964 [2.000] 6.6428 [0.000] +[kpt 10 5 2] 7.1826 [0.000] 9.0422 [0.000] 9.2942 [0.000] 13.6263 [0.000] 14.3616 [0.000] +[kpt 10 5 3] 14.4238 [0.000] 15.5491 [0.000] 19.5778 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.200000 -0.400000 0.333333 -[kpt 11 5 0] -69.8392 [2.000] -69.8361 [2.000] -36.6569 [2.000] -36.6291 [2.000] -36.6133 [2.000] -[kpt 11 5 1] -36.6095 [2.000] -36.5875 [2.000] -36.5852 [2.000] 2.2075 [2.000] 4.0090 [2.000] -[kpt 11 5 2] 9.5427 [0.000] 9.5606 [0.000] 10.5360 [0.000] 11.5189 [0.000] 12.4193 [0.000] -[kpt 11 5 3] 16.4569 [0.000] 18.2517 [0.000] 18.3464 [0.000] +[kpt 11 5 0] -69.8432 [2.000] -69.8402 [2.000] -36.6613 [2.000] -36.6335 [2.000] -36.6168 [2.000] +[kpt 11 5 1] -36.6131 [2.000] -36.5919 [2.000] -36.5896 [2.000] 2.2069 [2.000] 4.0084 [2.000] +[kpt 11 5 2] 9.5420 [0.000] 9.5597 [0.000] 10.5351 [0.000] 11.5181 [0.000] 12.4186 [0.000] +[kpt 11 5 3] 16.4559 [0.000] 18.2498 [0.000] 18.3443 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.200000 -0.200000 0.000000 -[kpt 12 5 0] -69.8418 [2.000] -69.8353 [2.000] -36.6732 [2.000] -36.6103 [2.000] -36.6085 [2.000] -[kpt 12 5 1] -36.6015 [2.000] -36.5860 [2.000] -36.5786 [2.000] 0.0421 [2.000] 5.2101 [2.000] -[kpt 12 5 2] 5.7913 [2.000] 11.2259 [0.000] 14.6369 [0.000] 14.8540 [0.000] 16.1281 [0.000] -[kpt 12 5 3] 17.3524 [0.000] 19.4660 [0.000] 19.5334 [0.000] +[kpt 12 5 0] -69.8458 [2.000] -69.8393 [2.000] -36.6776 [2.000] -36.6147 [2.000] -36.6120 [2.000] +[kpt 12 5 1] -36.6050 [2.000] -36.5904 [2.000] -36.5831 [2.000] 0.0415 [2.000] 5.2094 [2.000] +[kpt 12 5 2] 5.7908 [2.000] 11.2251 [0.000] 14.6358 [0.000] 14.8534 [0.000] 16.1271 [0.000] +[kpt 12 5 3] 17.3513 [0.000] 19.4661 [0.000] 19.5320 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.200000 -0.200000 0.333333 -[kpt 13 5 0] -69.8402 [2.000] -69.8370 [2.000] -36.6586 [2.000] -36.6280 [2.000] -36.6067 [2.000] -[kpt 13 5 1] -36.6033 [2.000] -36.5822 [2.000] -36.5794 [2.000] 0.6634 [2.000] 2.4989 [2.000] -[kpt 13 5 2] 9.5132 [0.000] 11.6961 [0.000] 13.5524 [0.000] 14.4580 [0.000] 15.6148 [0.000] -[kpt 13 5 3] 16.1238 [0.000] 16.9895 [0.000] 18.0763 [0.000] +[kpt 13 5 0] -69.8442 [2.000] -69.8410 [2.000] -36.6630 [2.000] -36.6324 [2.000] -36.6103 [2.000] +[kpt 13 5 1] -36.6068 [2.000] -36.5866 [2.000] -36.5838 [2.000] 0.6628 [2.000] 2.4983 [2.000] +[kpt 13 5 2] 9.5124 [0.000] 11.6950 [0.000] 13.5512 [0.000] 14.4569 [0.000] 15.6138 [0.000] +[kpt 13 5 3] 16.1230 [0.000] 16.9891 [0.000] 18.0750 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.400000 0.400000 0.000000 -[kpt 14 5 0] -69.8397 [2.000] -69.8336 [2.000] -36.6682 [2.000] -36.6214 [2.000] -36.6127 [2.000] -[kpt 14 5 1] -36.6106 [2.000] -36.5916 [2.000] -36.5855 [2.000] 4.6104 [2.000] 4.6648 [2.000] -[kpt 14 5 2] 8.1378 [0.000] 9.0913 [0.000] 9.6414 [0.000] 10.0678 [0.000] 11.6051 [0.000] -[kpt 14 5 3] 13.2686 [0.000] 14.4465 [0.000] 19.5617 [0.000] +[kpt 14 5 0] -69.8437 [2.000] -69.8376 [2.000] -36.6726 [2.000] -36.6248 [2.000] -36.6162 [2.000] +[kpt 14 5 1] -36.6150 [2.000] -36.5959 [2.000] -36.5897 [2.000] 4.6105 [2.000] 4.6633 [2.000] +[kpt 14 5 2] 8.1370 [0.000] 9.0896 [0.000] 9.6406 [0.000] 10.0677 [0.000] 11.6037 [0.000] +[kpt 14 5 3] 13.2677 [0.000] 14.4457 [0.000] 19.5449 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.400000 0.400000 0.333333 -[kpt 15 5 0] -69.8382 [2.000] -69.8352 [2.000] -36.6556 [2.000] -36.6282 [2.000] -36.6192 [2.000] -[kpt 15 5 1] -36.6149 [2.000] -36.5873 [2.000] -36.5848 [2.000] 5.1880 [2.000] 5.2640 [2.000] -[kpt 15 5 2] 6.9280 [0.000] 6.9390 [0.000] 9.0775 [0.000] 10.7233 [0.000] 13.9786 [0.000] -[kpt 15 5 3] 14.6588 [0.000] 17.6230 [0.000] 18.9194 [0.000] +[kpt 15 5 0] -69.8422 [2.000] -69.8391 [2.000] -36.6600 [2.000] -36.6325 [2.000] -36.6227 [2.000] +[kpt 15 5 1] -36.6183 [2.000] -36.5915 [2.000] -36.5891 [2.000] 5.1882 [2.000] 5.2626 [2.000] +[kpt 15 5 2] 6.9279 [0.000] 6.9376 [0.000] 9.0769 [0.000] 10.7226 [0.000] 13.9768 [0.000] +[kpt 15 5 3] 14.6574 [0.000] 17.6215 [0.000] 18.9172 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.400000 -0.400000 0.000000 -[kpt 16 5 0] -69.8406 [2.000] -69.8343 [2.000] -36.6706 [2.000] -36.6223 [2.000] -36.6132 [2.000] -[kpt 16 5 1] -36.6095 [2.000] -36.5892 [2.000] -36.5817 [2.000] 2.3662 [2.000] 6.1345 [1.000] -[kpt 16 5 2] 7.3497 [0.000] 7.9823 [0.000] 11.0973 [0.000] 11.5209 [0.000] 13.2983 [0.000] -[kpt 16 5 3] 14.6981 [0.000] 17.9838 [0.000] 18.8306 [0.000] +[kpt 16 5 0] -69.8446 [2.000] -69.8383 [2.000] -36.6751 [2.000] -36.6258 [2.000] -36.6167 [2.000] +[kpt 16 5 1] -36.6139 [2.000] -36.5936 [2.000] -36.5861 [2.000] 2.3655 [2.000] 6.1338 [1.000] +[kpt 16 5 2] 7.3488 [0.000] 7.9817 [0.000] 11.0965 [0.000] 11.5195 [0.000] 13.2972 [0.000] +[kpt 16 5 3] 14.6972 [0.000] 17.9807 [0.000] 18.8293 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.400000 -0.400000 0.333333 -[kpt 17 5 0] -69.8390 [2.000] -69.8359 [2.000] -36.6566 [2.000] -36.6271 [2.000] -36.6200 [2.000] -[kpt 17 5 1] -36.6155 [2.000] -36.5851 [2.000] -36.5824 [2.000] 2.9725 [2.000] 4.7622 [2.000] -[kpt 17 5 2] 6.7162 [0.000] 8.3959 [0.000] 11.7370 [0.000] 13.7604 [0.000] 14.3048 [0.000] -[kpt 17 5 3] 15.1257 [0.000] 15.7672 [0.000] 16.9977 [0.000] +[kpt 17 5 0] -69.8431 [2.000] -69.8399 [2.000] -36.6610 [2.000] -36.6315 [2.000] -36.6235 [2.000] +[kpt 17 5 1] -36.6190 [2.000] -36.5895 [2.000] -36.5868 [2.000] 2.9718 [2.000] 4.7615 [2.000] +[kpt 17 5 2] 6.7154 [0.000] 8.3950 [0.000] 11.7361 [0.000] 13.7591 [0.000] 14.3043 [0.000] +[kpt 17 5 3] 15.1246 [0.000] 15.7656 [0.000] 16.9954 [0.000] Total charge in supercell = 20.00000000 - quench: [md: 0/100 scf: 5/200 step time: 0.23 scf time: 2.33 secs RMS[dV]: 2.88e-03 ] + quench: [md: 0/100 scf: 5/200 step time: 0.35 scf time: 3.33 secs RMS[dV]: 2.61e-03 ] -average potential = -7.81e-16 -Davidson converged in 1 steps -Davidson converged in 6 steps +average potential = 1.70e-15 Davidson converged in 2 steps +Davidson converged in 7 steps +Davidson converged in 1 steps Davidson converged in 1 steps +Davidson converged in 3 steps Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 3 steps -Davidson converged in 3 steps -FERMI ENERGY = 6.12930436 eV -@@ EIGENVALUE SUM = -25.917942 Ha +FERMI ENERGY = 6.12933747 eV +@@ EIGENVALUE SUM = -25.917273 Ha @@ ION_ION = -53.587199 Ha -@@ ELECTROSTATIC = -33.301432 Ha -@@ VXC = -18.035471 Ha -@@ EXC = -13.875598 Ha -@@ TOTAL ENERGY = -108.646701 Ha -@@ estimated error = 5.49e-05 Ha +@@ ELECTROSTATIC = -33.302190 Ha +@@ VXC = -18.035654 Ha +@@ EXC = -13.875739 Ha +@@ TOTAL ENERGY = -108.646746 Ha +@@ estimated error = 4.67e-05 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 6/200 step time: 0.25 scf time: 2.59 secs RMS[dV]: 1.66e-03 ] + quench: [md: 0/100 scf: 6/200 step time: 0.37 scf time: 3.70 secs RMS[dV]: 1.53e-03 ] -average potential = 6.73e-16 +average potential = -3.59e-16 Davidson converged in 4 steps +Davidson converged in 3 steps Davidson converged in 4 steps -Davidson incomplete convergence steps = 8 Davidson converged in 4 steps Davidson incomplete convergence steps = 8 Davidson converged in 3 steps @@ -1010,22 +1010,22 @@ Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 6.12923234 eV -@@ EIGENVALUE SUM = -25.918391 Ha +FERMI ENERGY = 6.12922916 eV +@@ EIGENVALUE SUM = -25.918253 Ha @@ ION_ION = -53.587199 Ha -@@ ELECTROSTATIC = -33.301024 Ha -@@ VXC = -18.035669 Ha -@@ EXC = -13.875756 Ha -@@ TOTAL ENERGY = -108.646701 Ha -@@ estimated error = 3.11e-07 Ha +@@ ELECTROSTATIC = -33.301218 Ha +@@ VXC = -18.035717 Ha +@@ EXC = -13.875794 Ha +@@ TOTAL ENERGY = -108.646746 Ha +@@ estimated error = 2.81e-07 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 7/200 step time: 0.46 scf time: 3.04 secs RMS[dV]: 1.27e-04 ] + quench: [md: 0/100 scf: 7/200 step time: 0.69 scf time: 4.38 secs RMS[dV]: 1.23e-04 ] -average potential = 4.40e-16 +average potential = 1.97e-16 +Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -Davidson converged in 7 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -1033,19 +1033,19 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 6.12926710 eV -@@ EIGENVALUE SUM = -25.918369 Ha +FERMI ENERGY = 6.12925110 eV +@@ EIGENVALUE SUM = -25.918410 Ha @@ ION_ION = -53.587199 Ha -@@ ELECTROSTATIC = -33.301049 Ha -@@ VXC = -18.035694 Ha -@@ EXC = -13.875777 Ha -@@ TOTAL ENERGY = -108.646701 Ha -@@ estimated error = 3.90e-08 Ha +@@ ELECTROSTATIC = -33.301054 Ha +@@ VXC = -18.035696 Ha +@@ EXC = -13.875779 Ha +@@ TOTAL ENERGY = -108.646746 Ha +@@ estimated error = 3.01e-08 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 8/200 step time: 0.31 scf time: 3.35 secs RMS[dV]: 3.39e-05 ] + quench: [md: 0/100 scf: 8/200 step time: 0.49 scf time: 4.88 secs RMS[dV]: 3.17e-05 ] -average potential = -1.35e-15 +average potential = -1.08e-16 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -1056,251 +1056,251 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 6.12926185 eV -@@ EIGENVALUE SUM = -25.918340 Ha +FERMI ENERGY = 6.12925353 eV +@@ EIGENVALUE SUM = -25.918291 Ha @@ ION_ION = -53.587199 Ha -@@ ELECTROSTATIC = -33.301080 Ha -@@ VXC = -18.035703 Ha -@@ EXC = -13.875784 Ha -@@ TOTAL ENERGY = -108.646701 Ha -@@ estimated error = 5.36e-09 Ha +@@ ELECTROSTATIC = -33.301181 Ha +@@ VXC = -18.035725 Ha +@@ EXC = -13.875801 Ha +@@ TOTAL ENERGY = -108.646746 Ha +@@ estimated error = 4.98e-09 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 9/200 step time: 0.31 scf time: 3.66 secs RMS[dV]: 1.06e-05 ] + quench: [md: 0/100 scf: 9/200 step time: 0.49 scf time: 5.37 secs RMS[dV]: 9.86e-06 ] -average potential = 7.18e-17 +average potential = -1.26e-15 +Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -Davidson converged in 3 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 6.12927305 eV -@@ EIGENVALUE SUM = -25.918322 Ha +FERMI ENERGY = 6.12926206 eV +@@ EIGENVALUE SUM = -25.918308 Ha @@ ION_ION = -53.587199 Ha -@@ ELECTROSTATIC = -33.301099 Ha -@@ VXC = -18.035703 Ha -@@ EXC = -13.875784 Ha -@@ TOTAL ENERGY = -108.646701 Ha -@@ estimated error = 9.81e-10 Ha +@@ ELECTROSTATIC = -33.301162 Ha +@@ VXC = -18.035718 Ha +@@ EXC = -13.875796 Ha +@@ TOTAL ENERGY = -108.646746 Ha +@@ estimated error = 1.12e-09 Ha Charge density mixing: Broyden WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.2 Mb -WriteData: writing took 0.0 seconds, writing speed 93.763 Mbps -WriteRestart: writing took 0.0 seconds +WriteData: total size of each of the 8 files = 3.2 Mb +WriteData: writing took 0.0 seconds, writing speed 73.056 Mbps +WriteRestart: writing took 0.1 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 10 0] -69.8571 [2.000] -69.8505 [2.000] -36.6966 [2.000] -36.6327 [2.000] -36.6235 [2.000] -[kpt 0 10 1] -36.6178 [2.000] -36.6088 [2.000] -36.6015 [2.000] -0.7501 [2.000] 4.4893 [2.000] -[kpt 0 10 2] 5.0143 [2.000] 16.6786 [0.000] 17.1966 [0.000] 17.2439 [0.000] 17.8860 [0.000] -[kpt 0 10 3] 18.1231 [0.000] 18.2162 [0.000] 20.5325 [0.000] +[kpt 0 10 0] -69.8570 [2.000] -69.8504 [2.000] -36.6966 [2.000] -36.6327 [2.000] -36.6236 [2.000] +[kpt 0 10 1] -36.6178 [2.000] -36.6088 [2.000] -36.6016 [2.000] -0.7501 [2.000] 4.4893 [2.000] +[kpt 0 10 2] 5.0143 [2.000] 16.6786 [0.000] 17.1965 [0.000] 17.2438 [0.000] 17.8860 [0.000] +[kpt 0 10 3] 18.1230 [0.000] 18.2161 [0.000] 20.5308 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.333333 -[kpt 1 10 0] -69.8555 [2.000] -69.8522 [2.000] -36.6817 [2.000] -36.6506 [2.000] -36.6221 [2.000] -[kpt 1 10 1] -36.6192 [2.000] -36.6051 [2.000] -36.6023 [2.000] -0.1234 [2.000] 1.7278 [2.000] -[kpt 1 10 2] 8.8343 [0.000] 13.7192 [0.000] 17.6753 [0.000] 17.6899 [0.000] 18.0972 [0.000] -[kpt 1 10 3] 18.4499 [0.000] 18.4511 [0.000] 18.7104 [0.000] +[kpt 1 10 0] -69.8554 [2.000] -69.8521 [2.000] -36.6817 [2.000] -36.6506 [2.000] -36.6221 [2.000] +[kpt 1 10 1] -36.6193 [2.000] -36.6051 [2.000] -36.6023 [2.000] -0.1234 [2.000] 1.7278 [2.000] +[kpt 1 10 2] 8.8343 [0.000] 13.7192 [0.000] 17.6753 [0.000] 17.6903 [0.000] 18.1011 [0.000] +[kpt 1 10 3] 18.4499 [0.000] 18.4538 [0.000] 18.7100 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.200000 0.000000 -[kpt 2 10 0] -69.8563 [2.000] -69.8500 [2.000] -36.6936 [2.000] -36.6336 [2.000] -36.6275 [2.000] -[kpt 2 10 1] -36.6221 [2.000] -36.6138 [2.000] -36.6085 [2.000] 0.0374 [2.000] 5.2052 [2.000] -[kpt 2 10 2] 5.7685 [2.000] 11.3918 [0.000] 14.6051 [0.000] 14.9685 [0.000] 15.9731 [0.000] -[kpt 2 10 3] 16.7322 [0.000] 19.4719 [0.000] 19.5554 [0.000] +[kpt 2 10 0] -69.8562 [2.000] -69.8499 [2.000] -36.6936 [2.000] -36.6336 [2.000] -36.6275 [2.000] +[kpt 2 10 1] -36.6221 [2.000] -36.6138 [2.000] -36.6085 [2.000] 0.0374 [2.000] 5.2051 [2.000] +[kpt 2 10 2] 5.7685 [2.000] 11.3918 [0.000] 14.6055 [0.000] 14.9685 [0.000] 15.9738 [0.000] +[kpt 2 10 3] 16.7329 [0.000] 19.5564 [0.000] 20.7065 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.200000 0.333333 -[kpt 3 10 0] -69.8547 [2.000] -69.8516 [2.000] -36.6804 [2.000] -36.6517 [2.000] -36.6260 [2.000] -[kpt 3 10 1] -36.6231 [2.000] -36.6101 [2.000] -36.6078 [2.000] 0.6583 [2.000] 2.4923 [2.000] -[kpt 3 10 2] 9.4763 [0.000] 11.9385 [0.000] 13.4915 [0.000] 14.2416 [0.000] 15.3744 [0.000] -[kpt 3 10 3] 16.2967 [0.000] 17.2429 [0.000] 17.5438 [0.000] +[kpt 3 10 0] -69.8546 [2.000] -69.8515 [2.000] -36.6804 [2.000] -36.6517 [2.000] -36.6260 [2.000] +[kpt 3 10 1] -36.6231 [2.000] -36.6101 [2.000] -36.6079 [2.000] 0.6583 [2.000] 2.4923 [2.000] +[kpt 3 10 2] 9.4763 [0.000] 11.9385 [0.000] 13.4914 [0.000] 14.2416 [0.000] 15.3743 [0.000] +[kpt 3 10 3] 16.2965 [0.000] 17.2427 [0.000] 17.5437 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.400000 0.000000 -[kpt 4 10 0] -69.8548 [2.000] -69.8492 [2.000] -36.6885 [2.000] -36.6360 [2.000] -36.6354 [2.000] -[kpt 4 10 1] -36.6316 [2.000] -36.6187 [2.000] -36.6174 [2.000] 2.3577 [2.000] 6.0166 [2.000] +[kpt 4 10 0] -69.8548 [2.000] -69.8491 [2.000] -36.6885 [2.000] -36.6360 [2.000] -36.6354 [2.000] +[kpt 4 10 1] -36.6316 [2.000] -36.6187 [2.000] -36.6174 [2.000] 2.3577 [2.000] 6.0165 [2.000] [kpt 4 10 2] 7.3518 [0.000] 8.2579 [0.000] 11.0032 [0.000] 11.6843 [0.000] 13.5641 [0.000] -[kpt 4 10 3] 13.7314 [0.000] 18.0161 [0.000] 18.7754 [0.000] +[kpt 4 10 3] 13.7314 [0.000] 18.0154 [0.000] 18.7751 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.400000 0.333333 -[kpt 5 10 0] -69.8534 [2.000] -69.8506 [2.000] -36.6785 [2.000] -36.6546 [2.000] -36.6339 [2.000] -[kpt 5 10 1] -36.6303 [2.000] -36.6161 [2.000] -36.6143 [2.000] 2.9606 [2.000] 4.7197 [2.000] -[kpt 5 10 2] 6.7799 [0.000] 8.4757 [0.000] 11.7318 [0.000] 13.7595 [0.000] 14.0726 [0.000] -[kpt 5 10 3] 14.9128 [0.000] 15.6757 [0.000] 16.9824 [0.000] +[kpt 5 10 0] -69.8533 [2.000] -69.8505 [2.000] -36.6784 [2.000] -36.6546 [2.000] -36.6339 [2.000] +[kpt 5 10 1] -36.6304 [2.000] -36.6161 [2.000] -36.6143 [2.000] 2.9606 [2.000] 4.7197 [2.000] +[kpt 5 10 2] 6.7799 [0.000] 8.4756 [0.000] 11.7317 [0.000] 13.7595 [0.000] 14.0726 [0.000] +[kpt 5 10 3] 14.9127 [0.000] 15.6757 [0.000] 16.9823 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.200000 0.200000 0.000000 -[kpt 6 10 0] -69.8551 [2.000] -69.8494 [2.000] -36.6890 [2.000] -36.6355 [2.000] -36.6302 [2.000] +[kpt 6 10 0] -69.8550 [2.000] -69.8493 [2.000] -36.6890 [2.000] -36.6355 [2.000] -36.6302 [2.000] [kpt 6 10 1] -36.6245 [2.000] -36.6227 [2.000] -36.6206 [2.000] 1.5908 [2.000] 6.6383 [0.000] -[kpt 6 10 2] 7.0658 [0.000] 8.9891 [0.000] 9.7207 [0.000] 13.2961 [0.000] 13.8216 [0.000] -[kpt 6 10 3] 14.7159 [0.000] 15.8828 [0.000] 19.2763 [0.000] +[kpt 6 10 2] 7.0658 [0.000] 8.9890 [0.000] 9.7207 [0.000] 13.2960 [0.000] 13.8216 [0.000] +[kpt 6 10 3] 14.7158 [0.000] 15.8828 [0.000] 19.2762 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.200000 0.200000 0.333333 -[kpt 7 10 0] -69.8537 [2.000] -69.8508 [2.000] -36.6787 [2.000] -36.6543 [2.000] -36.6287 [2.000] -[kpt 7 10 1] -36.6259 [2.000] -36.6185 [2.000] -36.6163 [2.000] 2.2000 [2.000] 3.9952 [2.000] -[kpt 7 10 2] 9.5626 [0.000] 9.5699 [0.000] 10.9841 [0.000] 11.3108 [0.000] 12.0402 [0.000] -[kpt 7 10 3] 16.2015 [0.000] 18.3665 [0.000] 18.3705 [0.000] +[kpt 7 10 0] -69.8536 [2.000] -69.8507 [2.000] -36.6787 [2.000] -36.6543 [2.000] -36.6288 [2.000] +[kpt 7 10 1] -36.6259 [2.000] -36.6185 [2.000] -36.6164 [2.000] 2.1999 [2.000] 3.9952 [2.000] +[kpt 7 10 2] 9.5626 [0.000] 9.5699 [0.000] 10.9841 [0.000] 11.3107 [0.000] 12.0402 [0.000] +[kpt 7 10 3] 16.2015 [0.000] 18.3674 [0.000] 18.3707 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.200000 0.400000 0.000000 -[kpt 8 10 0] -69.8544 [2.000] -69.8488 [2.000] -36.6876 [2.000] -36.6381 [2.000] -36.6352 [2.000] -[kpt 8 10 1] -36.6321 [2.000] -36.6219 [2.000] -36.6201 [2.000] 4.6002 [2.000] 4.6276 [2.000] -[kpt 8 10 2] 8.2011 [0.000] 9.2178 [0.000] 9.8341 [0.000] 10.1530 [0.000] 10.8920 [0.000] -[kpt 8 10 3] 13.3695 [0.000] 14.6315 [0.000] 19.1865 [0.000] +[kpt 8 10 0] -69.8543 [2.000] -69.8486 [2.000] -36.6876 [2.000] -36.6381 [2.000] -36.6352 [2.000] +[kpt 8 10 1] -36.6321 [2.000] -36.6219 [2.000] -36.6201 [2.000] 4.6002 [2.000] 4.6275 [2.000] +[kpt 8 10 2] 8.2011 [0.000] 9.2178 [0.000] 9.8341 [0.000] 10.1530 [0.000] 10.8919 [0.000] +[kpt 8 10 3] 13.3695 [0.000] 14.6315 [0.000] 19.1864 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.200000 0.400000 0.333333 -[kpt 9 10 0] -69.8530 [2.000] -69.8502 [2.000] -36.6778 [2.000] -36.6541 [2.000] -36.6362 [2.000] -[kpt 9 10 1] -36.6326 [2.000] -36.6183 [2.000] -36.6162 [2.000] 5.1538 [2.000] 5.1915 [2.000] -[kpt 9 10 2] 7.0115 [0.000] 7.0778 [0.000] 9.0213 [0.000] 10.5847 [0.000] 14.0834 [0.000] -[kpt 9 10 3] 14.4967 [0.000] 17.7564 [0.000] 18.4957 [0.000] +[kpt 9 10 0] -69.8529 [2.000] -69.8501 [2.000] -36.6777 [2.000] -36.6541 [2.000] -36.6362 [2.000] +[kpt 9 10 1] -36.6326 [2.000] -36.6182 [2.000] -36.6161 [2.000] 5.1538 [2.000] 5.1915 [2.000] +[kpt 9 10 2] 7.0115 [0.000] 7.0778 [0.000] 9.0213 [0.000] 10.5847 [0.000] 14.0833 [0.000] +[kpt 9 10 3] 14.4967 [0.000] 17.7573 [0.000] 18.5051 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.200000 -0.400000 0.000000 -[kpt 10 10 0] -69.8553 [2.000] -69.8492 [2.000] -36.6916 [2.000] -36.6390 [2.000] -36.6330 [2.000] +[kpt 10 10 0] -69.8552 [2.000] -69.8491 [2.000] -36.6915 [2.000] -36.6390 [2.000] -36.6330 [2.000] [kpt 10 10 1] -36.6319 [2.000] -36.6162 [2.000] -36.6107 [2.000] 1.5921 [2.000] 6.6380 [0.000] -[kpt 10 10 2] 7.1762 [0.000] 9.0368 [0.000] 9.2895 [0.000] 13.6200 [0.000] 14.3527 [0.000] -[kpt 10 10 3] 14.4126 [0.000] 15.5442 [0.000] 19.5710 [0.000] +[kpt 10 10 2] 7.1761 [0.000] 9.0368 [0.000] 9.2895 [0.000] 13.6200 [0.000] 14.3527 [0.000] +[kpt 10 10 3] 14.4126 [0.000] 15.5441 [0.000] 19.5709 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.200000 -0.400000 0.333333 -[kpt 11 10 0] -69.8538 [2.000] -69.8507 [2.000] -36.6788 [2.000] -36.6512 [2.000] -36.6370 [2.000] -[kpt 11 10 1] -36.6332 [2.000] -36.6122 [2.000] -36.6099 [2.000] 2.2026 [2.000] 4.0040 [2.000] -[kpt 11 10 2] 9.5365 [0.000] 9.5534 [0.000] 10.5281 [0.000] 11.5117 [0.000] 12.4148 [0.000] -[kpt 11 10 3] 16.4482 [0.000] 18.2307 [0.000] 18.3194 [0.000] +[kpt 11 10 0] -69.8537 [2.000] -69.8506 [2.000] -36.6788 [2.000] -36.6512 [2.000] -36.6370 [2.000] +[kpt 11 10 1] -36.6332 [2.000] -36.6122 [2.000] -36.6100 [2.000] 2.2026 [2.000] 4.0040 [2.000] +[kpt 11 10 2] 9.5365 [0.000] 9.5534 [0.000] 10.5280 [0.000] 11.5117 [0.000] 12.4148 [0.000] +[kpt 11 10 3] 16.4483 [0.000] 18.2310 [0.000] 18.3194 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.200000 -0.200000 0.000000 -[kpt 12 10 0] -69.8564 [2.000] -69.8499 [2.000] -36.6951 [2.000] -36.6322 [2.000] -36.6322 [2.000] -[kpt 12 10 1] -36.6252 [2.000] -36.6108 [2.000] -36.6035 [2.000] 0.0372 [2.000] 5.2063 [2.000] -[kpt 12 10 2] 5.7847 [2.000] 11.2197 [0.000] 14.6283 [0.000] 14.8480 [0.000] 16.1188 [0.000] -[kpt 12 10 3] 17.3421 [0.000] 19.4361 [0.000] 19.5212 [0.000] +[kpt 12 10 0] -69.8563 [2.000] -69.8498 [2.000] -36.6950 [2.000] -36.6322 [2.000] -36.6322 [2.000] +[kpt 12 10 1] -36.6252 [2.000] -36.6109 [2.000] -36.6035 [2.000] 0.0372 [2.000] 5.2063 [2.000] +[kpt 12 10 2] 5.7847 [2.000] 11.2197 [0.000] 14.6282 [0.000] 14.8480 [0.000] 16.1187 [0.000] +[kpt 12 10 3] 17.3420 [0.000] 19.4370 [0.000] 19.5211 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.200000 -0.200000 0.333333 -[kpt 13 10 0] -69.8548 [2.000] -69.8515 [2.000] -36.6805 [2.000] -36.6501 [2.000] -36.6304 [2.000] -[kpt 13 10 1] -36.6269 [2.000] -36.6069 [2.000] -36.6042 [2.000] 0.6585 [2.000] 2.4940 [2.000] -[kpt 13 10 2] 9.5063 [0.000] 11.6869 [0.000] 13.5340 [0.000] 14.4491 [0.000] 15.6072 [0.000] -[kpt 13 10 3] 16.1073 [0.000] 16.9792 [0.000] 18.0606 [0.000] +[kpt 13 10 0] -69.8547 [2.000] -69.8514 [2.000] -36.6805 [2.000] -36.6501 [2.000] -36.6304 [2.000] +[kpt 13 10 1] -36.6270 [2.000] -36.6070 [2.000] -36.6042 [2.000] 0.6585 [2.000] 2.4940 [2.000] +[kpt 13 10 2] 9.5063 [0.000] 11.6868 [0.000] 13.5339 [0.000] 14.4491 [0.000] 15.6072 [0.000] +[kpt 13 10 3] 16.1072 [0.000] 16.9791 [0.000] 18.0605 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.400000 0.400000 0.000000 -[kpt 14 10 0] -69.8543 [2.000] -69.8482 [2.000] -36.6901 [2.000] -36.6450 [2.000] -36.6364 [2.000] -[kpt 14 10 1] -36.6325 [2.000] -36.6164 [2.000] -36.6103 [2.000] 4.6082 [2.000] 4.6567 [2.000] +[kpt 14 10 0] -69.8542 [2.000] -69.8481 [2.000] -36.6901 [2.000] -36.6450 [2.000] -36.6363 [2.000] +[kpt 14 10 1] -36.6325 [2.000] -36.6163 [2.000] -36.6102 [2.000] 4.6082 [2.000] 4.6567 [2.000] [kpt 14 10 2] 8.1315 [0.000] 9.0820 [0.000] 9.6294 [0.000] 10.0667 [0.000] 11.5967 [0.000] -[kpt 14 10 3] 13.2631 [0.000] 14.4397 [0.000] 19.5285 [0.000] +[kpt 14 10 3] 13.2631 [0.000] 14.4397 [0.000] 19.5303 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.400000 0.400000 0.333333 -[kpt 15 10 0] -69.8528 [2.000] -69.8497 [2.000] -36.6776 [2.000] -36.6503 [2.000] -36.6429 [2.000] -[kpt 15 10 1] -36.6385 [2.000] -36.6120 [2.000] -36.6095 [2.000] 5.1859 [2.000] 5.2559 [2.000] -[kpt 15 10 2] 6.9235 [0.000] 6.9306 [0.000] 9.0722 [0.000] 10.7174 [0.000] 13.9611 [0.000] -[kpt 15 10 3] 14.6494 [0.000] 17.6077 [0.000] 18.8933 [0.000] +[kpt 15 10 0] -69.8527 [2.000] -69.8496 [2.000] -36.6775 [2.000] -36.6502 [2.000] -36.6428 [2.000] +[kpt 15 10 1] -36.6385 [2.000] -36.6118 [2.000] -36.6094 [2.000] 5.1858 [2.000] 5.2559 [2.000] +[kpt 15 10 2] 6.9235 [0.000] 6.9306 [0.000] 9.0722 [0.000] 10.7174 [0.000] 13.9622 [0.000] +[kpt 15 10 3] 14.6494 [0.000] 17.6091 [0.000] 18.8979 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.400000 -0.400000 0.000000 -[kpt 16 10 0] -69.8552 [2.000] -69.8488 [2.000] -36.6925 [2.000] -36.6459 [2.000] -36.6369 [2.000] +[kpt 16 10 0] -69.8551 [2.000] -69.8487 [2.000] -36.6925 [2.000] -36.6459 [2.000] -36.6369 [2.000] [kpt 16 10 1] -36.6314 [2.000] -36.6141 [2.000] -36.6066 [2.000] 2.3612 [2.000] 6.1293 [1.000] -[kpt 16 10 2] 7.3445 [0.000] 7.9751 [0.000] 11.0922 [0.000] 11.5098 [0.000] 13.2907 [0.000] -[kpt 16 10 3] 14.6930 [0.000] 17.9693 [0.000] 18.8122 [0.000] +[kpt 16 10 2] 7.3445 [0.000] 7.9750 [0.000] 11.0922 [0.000] 11.5098 [0.000] 13.2907 [0.000] +[kpt 16 10 3] 14.6929 [0.000] 17.9693 [0.000] 18.8128 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.400000 -0.400000 0.333333 -[kpt 17 10 0] -69.8536 [2.000] -69.8504 [2.000] -36.6785 [2.000] -36.6492 [2.000] -36.6436 [2.000] +[kpt 17 10 0] -69.8535 [2.000] -69.8503 [2.000] -36.6785 [2.000] -36.6491 [2.000] -36.6436 [2.000] [kpt 17 10 1] -36.6391 [2.000] -36.6098 [2.000] -36.6072 [2.000] 2.9675 [2.000] 4.7572 [2.000] -[kpt 17 10 2] 6.7105 [0.000] 8.3893 [0.000] 11.7301 [0.000] 13.7496 [0.000] 14.2985 [0.000] -[kpt 17 10 3] 15.1131 [0.000] 15.7558 [0.000] 16.9855 [0.000] +[kpt 17 10 2] 6.7104 [0.000] 8.3893 [0.000] 11.7301 [0.000] 13.7496 [0.000] 14.2985 [0.000] +[kpt 17 10 3] 15.1131 [0.000] 15.7557 [0.000] 16.9852 [0.000] Total charge in supercell = 20.00000000 - quench: [md: 0/100 scf: 10/200 step time: 0.31 scf time: 4.00 secs RMS[dV]: 5.60e-06 ] + quench: [md: 0/100 scf: 10/200 step time: 0.53 scf time: 5.95 secs RMS[dV]: 5.85e-06 ] -average potential = 4.75e-16 -Davidson converged in 3 steps +average potential = 5.56e-16 +Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 2 steps Davidson converged in 3 steps -Davidson converged in 2 steps Davidson converged in 3 steps +Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 6.12927299 eV -@@ EIGENVALUE SUM = -25.918321 Ha +FERMI ENERGY = 6.12926195 eV +@@ EIGENVALUE SUM = -25.918304 Ha @@ ION_ION = -53.587199 Ha -@@ ELECTROSTATIC = -33.301100 Ha -@@ VXC = -18.035703 Ha -@@ EXC = -13.875785 Ha -@@ TOTAL ENERGY = -108.646701 Ha -@@ estimated error = 1.78e-11 Ha +@@ ELECTROSTATIC = -33.301166 Ha +@@ VXC = -18.035719 Ha +@@ EXC = -13.875797 Ha +@@ TOTAL ENERGY = -108.646746 Ha +@@ estimated error = 2.54e-11 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 11/200 step time: 0.33 scf time: 4.34 secs RMS[dV]: 5.98e-07 ] + quench: [md: 0/100 scf: 11/200 step time: 0.58 scf time: 6.54 secs RMS[dV]: 5.93e-07 ] -average potential = 1.44e-16 +average potential = 5.02e-16 Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps @@ -1311,90 +1311,90 @@ Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -FERMI ENERGY = 6.12927270 eV -@@ EIGENVALUE SUM = -25.918321 Ha +FERMI ENERGY = 6.12926183 eV +@@ EIGENVALUE SUM = -25.918303 Ha @@ ION_ION = -53.587199 Ha -@@ ELECTROSTATIC = -33.301100 Ha -@@ VXC = -18.035703 Ha -@@ EXC = -13.875785 Ha -@@ TOTAL ENERGY = -108.646701 Ha -@@ estimated error = 4.45e-12 Ha +@@ ELECTROSTATIC = -33.301167 Ha +@@ VXC = -18.035719 Ha +@@ EXC = -13.875797 Ha +@@ TOTAL ENERGY = -108.646746 Ha +@@ estimated error = 3.63e-12 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 12/200 step time: 0.24 scf time: 4.57 secs RMS[dV]: 1.92e-07 ] + quench: [md: 0/100 scf: 12/200 step time: 0.37 scf time: 6.91 secs RMS[dV]: 1.61e-07 ] - Convergence criterion reached: Energy variation (2.65e-14) is lower than threshold (1.00e-12) + Convergence criterion reached: Energy variation (9.91e-14) is lower than threshold (1.00e-12) potential convergence has been achieved. stopping ... -[ 0 13 13 6 ] Quench.cpp: final total energy = -108.64670076 Ha +[ 0 13 13 8 ] Quench.cpp: final total energy = -108.64674641 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 13 0] -69.8571 [2.000] -69.8505 [2.000] -36.6966 [2.000] -36.6327 [2.000] -36.6235 [2.000] -[kpt 0 13 1] -36.6178 [2.000] -36.6088 [2.000] -36.6015 [2.000] -0.7501 [2.000] 4.4893 [2.000] -[kpt 0 13 2] 5.0143 [2.000] 16.6786 [0.000] 17.1963 [0.000] 17.2438 [0.000] 17.8860 [0.000] -[kpt 0 13 3] 18.1228 [0.000] 18.2158 [0.000] 20.5315 [0.000] +[kpt 0 13 0] -69.8570 [2.000] -69.8504 [2.000] -36.6966 [2.000] -36.6326 [2.000] -36.6235 [2.000] +[kpt 0 13 1] -36.6178 [2.000] -36.6088 [2.000] -36.6016 [2.000] -0.7501 [2.000] 4.4893 [2.000] +[kpt 0 13 2] 5.0143 [2.000] 16.6786 [0.000] 17.1963 [0.000] 17.2438 [0.000] 17.8859 [0.000] +[kpt 0 13 3] 18.1227 [0.000] 18.2157 [0.000] 20.5296 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.333333 -[kpt 1 13 0] -69.8555 [2.000] -69.8522 [2.000] -36.6817 [2.000] -36.6506 [2.000] -36.6221 [2.000] -[kpt 1 13 1] -36.6192 [2.000] -36.6051 [2.000] -36.6023 [2.000] -0.1234 [2.000] 1.7278 [2.000] -[kpt 1 13 2] 8.8343 [0.000] 13.7192 [0.000] 17.6751 [0.000] 17.6896 [0.000] 18.0971 [0.000] -[kpt 1 13 3] 18.4496 [0.000] 18.4506 [0.000] 18.7098 [0.000] +[kpt 1 13 0] -69.8554 [2.000] -69.8521 [2.000] -36.6817 [2.000] -36.6506 [2.000] -36.6221 [2.000] +[kpt 1 13 1] -36.6193 [2.000] -36.6051 [2.000] -36.6023 [2.000] -0.1234 [2.000] 1.7278 [2.000] +[kpt 1 13 2] 8.8343 [0.000] 13.7192 [0.000] 17.6751 [0.000] 17.6897 [0.000] 18.0997 [0.000] +[kpt 1 13 3] 18.4495 [0.000] 18.4526 [0.000] 18.7093 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.200000 0.000000 -[kpt 2 13 0] -69.8563 [2.000] -69.8500 [2.000] -36.6936 [2.000] -36.6336 [2.000] -36.6275 [2.000] -[kpt 2 13 1] -36.6221 [2.000] -36.6138 [2.000] -36.6085 [2.000] 0.0374 [2.000] 5.2052 [2.000] -[kpt 2 13 2] 5.7685 [2.000] 11.3918 [0.000] 14.6051 [0.000] 14.9685 [0.000] 15.9731 [0.000] -[kpt 2 13 3] 16.7322 [0.000] 19.4715 [0.000] 19.5553 [0.000] +[kpt 2 13 0] -69.8562 [2.000] -69.8499 [2.000] -36.6936 [2.000] -36.6336 [2.000] -36.6275 [2.000] +[kpt 2 13 1] -36.6221 [2.000] -36.6138 [2.000] -36.6085 [2.000] 0.0374 [2.000] 5.2051 [2.000] +[kpt 2 13 2] 5.7685 [2.000] 11.3918 [0.000] 14.6052 [0.000] 14.9685 [0.000] 15.9734 [0.000] +[kpt 2 13 3] 16.7326 [0.000] 19.5560 [0.000] 20.7042 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.200000 0.333333 -[kpt 3 13 0] -69.8547 [2.000] -69.8516 [2.000] -36.6804 [2.000] -36.6517 [2.000] -36.6260 [2.000] -[kpt 3 13 1] -36.6231 [2.000] -36.6101 [2.000] -36.6078 [2.000] 0.6583 [2.000] 2.4923 [2.000] -[kpt 3 13 2] 9.4763 [0.000] 11.9385 [0.000] 13.4914 [0.000] 14.2416 [0.000] 15.3743 [0.000] -[kpt 3 13 3] 16.2962 [0.000] 17.2422 [0.000] 17.5433 [0.000] +[kpt 3 13 0] -69.8546 [2.000] -69.8515 [2.000] -36.6804 [2.000] -36.6517 [2.000] -36.6260 [2.000] +[kpt 3 13 1] -36.6231 [2.000] -36.6101 [2.000] -36.6079 [2.000] 0.6583 [2.000] 2.4923 [2.000] +[kpt 3 13 2] 9.4762 [0.000] 11.9384 [0.000] 13.4913 [0.000] 14.2416 [0.000] 15.3743 [0.000] +[kpt 3 13 3] 16.2961 [0.000] 17.2421 [0.000] 17.5433 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.400000 0.000000 -[kpt 4 13 0] -69.8548 [2.000] -69.8492 [2.000] -36.6885 [2.000] -36.6360 [2.000] -36.6354 [2.000] -[kpt 4 13 1] -36.6316 [2.000] -36.6187 [2.000] -36.6174 [2.000] 2.3577 [2.000] 6.0166 [2.000] +[kpt 4 13 0] -69.8547 [2.000] -69.8491 [2.000] -36.6885 [2.000] -36.6360 [2.000] -36.6354 [2.000] +[kpt 4 13 1] -36.6316 [2.000] -36.6187 [2.000] -36.6174 [2.000] 2.3577 [2.000] 6.0165 [2.000] [kpt 4 13 2] 7.3518 [0.000] 8.2579 [0.000] 11.0032 [0.000] 11.6843 [0.000] 13.5641 [0.000] -[kpt 4 13 3] 13.7314 [0.000] 18.0158 [0.000] 18.7753 [0.000] +[kpt 4 13 3] 13.7314 [0.000] 18.0151 [0.000] 18.7750 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.400000 0.333333 -[kpt 5 13 0] -69.8534 [2.000] -69.8506 [2.000] -36.6785 [2.000] -36.6546 [2.000] -36.6339 [2.000] +[kpt 5 13 0] -69.8533 [2.000] -69.8505 [2.000] -36.6784 [2.000] -36.6546 [2.000] -36.6339 [2.000] [kpt 5 13 1] -36.6303 [2.000] -36.6161 [2.000] -36.6143 [2.000] 2.9606 [2.000] 4.7197 [2.000] -[kpt 5 13 2] 6.7799 [0.000] 8.4756 [0.000] 11.7317 [0.000] 13.7594 [0.000] 14.0726 [0.000] -[kpt 5 13 3] 14.9126 [0.000] 15.6755 [0.000] 16.9823 [0.000] +[kpt 5 13 2] 6.7799 [0.000] 8.4756 [0.000] 11.7317 [0.000] 13.7594 [0.000] 14.0725 [0.000] +[kpt 5 13 3] 14.9126 [0.000] 15.6755 [0.000] 16.9821 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.200000 0.200000 0.000000 -[kpt 6 13 0] -69.8551 [2.000] -69.8494 [2.000] -36.6890 [2.000] -36.6355 [2.000] -36.6301 [2.000] -[kpt 6 13 1] -36.6245 [2.000] -36.6227 [2.000] -36.6206 [2.000] 1.5908 [2.000] 6.6383 [0.000] +[kpt 6 13 0] -69.8550 [2.000] -69.8493 [2.000] -36.6890 [2.000] -36.6355 [2.000] -36.6302 [2.000] +[kpt 6 13 1] -36.6245 [2.000] -36.6227 [2.000] -36.6206 [2.000] 1.5908 [2.000] 6.6382 [0.000] [kpt 6 13 2] 7.0658 [0.000] 8.9890 [0.000] 9.7207 [0.000] 13.2960 [0.000] 13.8215 [0.000] [kpt 6 13 3] 14.7157 [0.000] 15.8828 [0.000] 19.2760 [0.000] @@ -1403,120 +1403,120 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.200000 0.200000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.200000 0.200000 0.333333 -[kpt 7 13 0] -69.8537 [2.000] -69.8508 [2.000] -36.6787 [2.000] -36.6543 [2.000] -36.6287 [2.000] -[kpt 7 13 1] -36.6259 [2.000] -36.6185 [2.000] -36.6163 [2.000] 2.2000 [2.000] 3.9952 [2.000] +[kpt 7 13 0] -69.8536 [2.000] -69.8507 [2.000] -36.6787 [2.000] -36.6543 [2.000] -36.6288 [2.000] +[kpt 7 13 1] -36.6259 [2.000] -36.6185 [2.000] -36.6163 [2.000] 2.1999 [2.000] 3.9952 [2.000] [kpt 7 13 2] 9.5626 [0.000] 9.5699 [0.000] 10.9841 [0.000] 11.3106 [0.000] 12.0402 [0.000] -[kpt 7 13 3] 16.2013 [0.000] 18.3653 [0.000] 18.3699 [0.000] +[kpt 7 13 3] 16.2013 [0.000] 18.3659 [0.000] 18.3702 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.200000 0.400000 0.000000 -[kpt 8 13 0] -69.8544 [2.000] -69.8487 [2.000] -36.6876 [2.000] -36.6381 [2.000] -36.6352 [2.000] -[kpt 8 13 1] -36.6321 [2.000] -36.6219 [2.000] -36.6201 [2.000] 4.6002 [2.000] 4.6276 [2.000] -[kpt 8 13 2] 8.2011 [0.000] 9.2178 [0.000] 9.8341 [0.000] 10.1530 [0.000] 10.8920 [0.000] -[kpt 8 13 3] 13.3695 [0.000] 14.6315 [0.000] 19.1864 [0.000] +[kpt 8 13 0] -69.8543 [2.000] -69.8486 [2.000] -36.6876 [2.000] -36.6381 [2.000] -36.6351 [2.000] +[kpt 8 13 1] -36.6321 [2.000] -36.6219 [2.000] -36.6201 [2.000] 4.6002 [2.000] 4.6275 [2.000] +[kpt 8 13 2] 8.2011 [0.000] 9.2178 [0.000] 9.8341 [0.000] 10.1530 [0.000] 10.8919 [0.000] +[kpt 8 13 3] 13.3695 [0.000] 14.6315 [0.000] 19.1863 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.200000 0.400000 0.333333 -[kpt 9 13 0] -69.8530 [2.000] -69.8502 [2.000] -36.6778 [2.000] -36.6541 [2.000] -36.6362 [2.000] -[kpt 9 13 1] -36.6326 [2.000] -36.6183 [2.000] -36.6162 [2.000] 5.1538 [2.000] 5.1915 [2.000] +[kpt 9 13 0] -69.8528 [2.000] -69.8500 [2.000] -36.6777 [2.000] -36.6541 [2.000] -36.6362 [2.000] +[kpt 9 13 1] -36.6326 [2.000] -36.6182 [2.000] -36.6161 [2.000] 5.1538 [2.000] 5.1915 [2.000] [kpt 9 13 2] 7.0115 [0.000] 7.0778 [0.000] 9.0213 [0.000] 10.5847 [0.000] 14.0833 [0.000] -[kpt 9 13 3] 14.4966 [0.000] 17.7563 [0.000] 18.4954 [0.000] +[kpt 9 13 3] 14.4966 [0.000] 17.7570 [0.000] 18.5040 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.200000 -0.400000 0.000000 -[kpt 10 13 0] -69.8553 [2.000] -69.8492 [2.000] -36.6916 [2.000] -36.6390 [2.000] -36.6330 [2.000] +[kpt 10 13 0] -69.8552 [2.000] -69.8491 [2.000] -36.6915 [2.000] -36.6390 [2.000] -36.6330 [2.000] [kpt 10 13 1] -36.6319 [2.000] -36.6162 [2.000] -36.6107 [2.000] 1.5921 [2.000] 6.6380 [0.000] -[kpt 10 13 2] 7.1762 [0.000] 9.0368 [0.000] 9.2895 [0.000] 13.6200 [0.000] 14.3526 [0.000] -[kpt 10 13 3] 14.4125 [0.000] 15.5442 [0.000] 19.5709 [0.000] +[kpt 10 13 2] 7.1761 [0.000] 9.0368 [0.000] 9.2895 [0.000] 13.6200 [0.000] 14.3526 [0.000] +[kpt 10 13 3] 14.4125 [0.000] 15.5441 [0.000] 19.5709 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.200000 -0.400000 0.333333 -[kpt 11 13 0] -69.8538 [2.000] -69.8507 [2.000] -36.6788 [2.000] -36.6512 [2.000] -36.6369 [2.000] -[kpt 11 13 1] -36.6332 [2.000] -36.6122 [2.000] -36.6099 [2.000] 2.2026 [2.000] 4.0040 [2.000] -[kpt 11 13 2] 9.5365 [0.000] 9.5534 [0.000] 10.5281 [0.000] 11.5117 [0.000] 12.4148 [0.000] -[kpt 11 13 3] 16.4482 [0.000] 18.2306 [0.000] 18.3193 [0.000] +[kpt 11 13 0] -69.8537 [2.000] -69.8506 [2.000] -36.6788 [2.000] -36.6512 [2.000] -36.6370 [2.000] +[kpt 11 13 1] -36.6332 [2.000] -36.6122 [2.000] -36.6100 [2.000] 2.2026 [2.000] 4.0040 [2.000] +[kpt 11 13 2] 9.5365 [0.000] 9.5534 [0.000] 10.5280 [0.000] 11.5117 [0.000] 12.4148 [0.000] +[kpt 11 13 3] 16.4482 [0.000] 18.2307 [0.000] 18.3192 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.200000 -0.200000 0.000000 -[kpt 12 13 0] -69.8564 [2.000] -69.8499 [2.000] -36.6951 [2.000] -36.6322 [2.000] -36.6322 [2.000] -[kpt 12 13 1] -36.6252 [2.000] -36.6108 [2.000] -36.6035 [2.000] 0.0372 [2.000] 5.2063 [2.000] -[kpt 12 13 2] 5.7847 [2.000] 11.2197 [0.000] 14.6282 [0.000] 14.8480 [0.000] 16.1186 [0.000] -[kpt 12 13 3] 17.3420 [0.000] 19.4343 [0.000] 19.5209 [0.000] +[kpt 12 13 0] -69.8563 [2.000] -69.8498 [2.000] -36.6950 [2.000] -36.6322 [2.000] -36.6322 [2.000] +[kpt 12 13 1] -36.6252 [2.000] -36.6109 [2.000] -36.6035 [2.000] 0.0372 [2.000] 5.2063 [2.000] +[kpt 12 13 2] 5.7847 [2.000] 11.2197 [0.000] 14.6282 [0.000] 14.8480 [0.000] 16.1185 [0.000] +[kpt 12 13 3] 17.3419 [0.000] 19.4352 [0.000] 19.5208 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.200000 -0.200000 0.333333 -[kpt 13 13 0] -69.8548 [2.000] -69.8515 [2.000] -36.6805 [2.000] -36.6501 [2.000] -36.6304 [2.000] -[kpt 13 13 1] -36.6269 [2.000] -36.6069 [2.000] -36.6042 [2.000] 0.6585 [2.000] 2.4940 [2.000] -[kpt 13 13 2] 9.5063 [0.000] 11.6868 [0.000] 13.5339 [0.000] 14.4491 [0.000] 15.6072 [0.000] -[kpt 13 13 3] 16.1072 [0.000] 16.9791 [0.000] 18.0603 [0.000] +[kpt 13 13 0] -69.8547 [2.000] -69.8514 [2.000] -36.6805 [2.000] -36.6500 [2.000] -36.6304 [2.000] +[kpt 13 13 1] -36.6269 [2.000] -36.6070 [2.000] -36.6042 [2.000] 0.6585 [2.000] 2.4940 [2.000] +[kpt 13 13 2] 9.5063 [0.000] 11.6868 [0.000] 13.5339 [0.000] 14.4491 [0.000] 15.6071 [0.000] +[kpt 13 13 3] 16.1072 [0.000] 16.9791 [0.000] 18.0602 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.400000 0.400000 0.000000 -[kpt 14 13 0] -69.8543 [2.000] -69.8482 [2.000] -36.6901 [2.000] -36.6450 [2.000] -36.6364 [2.000] -[kpt 14 13 1] -36.6325 [2.000] -36.6164 [2.000] -36.6103 [2.000] 4.6082 [2.000] 4.6567 [2.000] -[kpt 14 13 2] 8.1315 [0.000] 9.0820 [0.000] 9.6294 [0.000] 10.0667 [0.000] 11.5967 [0.000] -[kpt 14 13 3] 13.2631 [0.000] 14.4396 [0.000] 19.5280 [0.000] +[kpt 14 13 0] -69.8542 [2.000] -69.8481 [2.000] -36.6900 [2.000] -36.6450 [2.000] -36.6363 [2.000] +[kpt 14 13 1] -36.6324 [2.000] -36.6163 [2.000] -36.6102 [2.000] 4.6082 [2.000] 4.6567 [2.000] +[kpt 14 13 2] 8.1315 [0.000] 9.0820 [0.000] 9.6293 [0.000] 10.0667 [0.000] 11.5967 [0.000] +[kpt 14 13 3] 13.2630 [0.000] 14.4396 [0.000] 19.5291 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.400000 0.400000 0.333333 -[kpt 15 13 0] -69.8528 [2.000] -69.8497 [2.000] -36.6776 [2.000] -36.6503 [2.000] -36.6429 [2.000] -[kpt 15 13 1] -36.6385 [2.000] -36.6120 [2.000] -36.6095 [2.000] 5.1859 [2.000] 5.2559 [2.000] -[kpt 15 13 2] 6.9235 [0.000] 6.9306 [0.000] 9.0722 [0.000] 10.7174 [0.000] 13.9610 [0.000] -[kpt 15 13 3] 14.6493 [0.000] 17.6072 [0.000] 18.8926 [0.000] +[kpt 15 13 0] -69.8526 [2.000] -69.8496 [2.000] -36.6775 [2.000] -36.6502 [2.000] -36.6428 [2.000] +[kpt 15 13 1] -36.6385 [2.000] -36.6118 [2.000] -36.6094 [2.000] 5.1858 [2.000] 5.2559 [2.000] +[kpt 15 13 2] 6.9235 [0.000] 6.9306 [0.000] 9.0722 [0.000] 10.7174 [0.000] 13.9615 [0.000] +[kpt 15 13 3] 14.6493 [0.000] 17.6083 [0.000] 18.8963 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.400000 -0.400000 0.000000 -[kpt 16 13 0] -69.8552 [2.000] -69.8488 [2.000] -36.6925 [2.000] -36.6459 [2.000] -36.6369 [2.000] +[kpt 16 13 0] -69.8551 [2.000] -69.8487 [2.000] -36.6925 [2.000] -36.6459 [2.000] -36.6368 [2.000] [kpt 16 13 1] -36.6314 [2.000] -36.6141 [2.000] -36.6066 [2.000] 2.3612 [2.000] 6.1293 [1.000] -[kpt 16 13 2] 7.3445 [0.000] 7.9751 [0.000] 11.0922 [0.000] 11.5098 [0.000] 13.2907 [0.000] -[kpt 16 13 3] 14.6929 [0.000] 17.9692 [0.000] 18.8121 [0.000] +[kpt 16 13 2] 7.3445 [0.000] 7.9750 [0.000] 11.0922 [0.000] 11.5098 [0.000] 13.2907 [0.000] +[kpt 16 13 3] 14.6929 [0.000] 17.9692 [0.000] 18.8125 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.400000 -0.400000 0.333333 -[kpt 17 13 0] -69.8536 [2.000] -69.8504 [2.000] -36.6785 [2.000] -36.6492 [2.000] -36.6436 [2.000] +[kpt 17 13 0] -69.8535 [2.000] -69.8503 [2.000] -36.6785 [2.000] -36.6491 [2.000] -36.6436 [2.000] [kpt 17 13 1] -36.6391 [2.000] -36.6098 [2.000] -36.6072 [2.000] 2.9675 [2.000] 4.7572 [2.000] -[kpt 17 13 2] 6.7104 [0.000] 8.3893 [0.000] 11.7301 [0.000] 13.7496 [0.000] 14.2984 [0.000] -[kpt 17 13 3] 15.1128 [0.000] 15.7555 [0.000] 16.9849 [0.000] +[kpt 17 13 2] 6.7104 [0.000] 8.3893 [0.000] 11.7301 [0.000] 13.7495 [0.000] 14.2984 [0.000] +[kpt 17 13 3] 15.1128 [0.000] 15.7554 [0.000] 16.9847 [0.000] Total charge in supercell = 20.00000000 - volume and energy per atom = 22.84761613 -1478.21357454 eV + volume and energy per atom = 22.84761613 -1478.21419559 eV - Vdd took 0.000041 seconds + Vdd took 0.000064 seconds WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.2 Mb -WriteData: writing took 0.1 seconds, writing speed 40.369 Mbps +WriteData: total size of each of the 8 files = 3.2 Mb +WriteData: writing took 0.0 seconds, writing speed 73.076 Mbps WriteRestart: writing took 0.1 seconds @@ -1525,49 +1525,49 @@ WriteRestart: writing took 0.1 seconds Charge analysis using: Voronoi Deformation Density @ION Ion Species X Y Z Charge FX FY FZ Movable -@ION 1 Mg 0.0000000 0.0000000 0.0000000 0.000 -0.0039470 -0.0068365 0.0000000 1 1 1 -@ION 2 Mg 1.0059800 1.7424084 4.8868129 -0.000 0.0039470 0.0068365 0.0000000 1 1 1 +@ION 1 Mg 0.0000000 0.0000000 0.0000000 0.000 -0.0077590 -0.0134389 0.0000000 1 1 1 +@ION 2 Mg 1.0059800 1.7424084 4.8868129 -0.000 0.0077590 0.0134389 0.0000000 1 1 1 - mean FX = 0.00394705 Ha/a0 - mean FY = 0.00683649 Ha/a0 + mean FX = 0.00775895 Ha/a0 + mean FY = 0.01343890 Ha/a0 mean FZ = 0.00000000 Ha/a0 - max FX = 0.00394705 Ha/a0 (ion 1) - max FY = 0.00683649 Ha/a0 (ion 1) + max FX = 0.00775895 Ha/a0 (ion 1) + max FY = 0.01343890 Ha/a0 (ion 1) max FZ = 0.00000000 Ha/a0 (ion 1) - max F[x,y,z] = 0.00683649 Ha/a0 - max |F| = 0.00789410 Ha/a0 (ion 1) + max F[x,y,z] = 0.01343890 Ha/a0 + max |F| = 0.01551791 Ha/a0 (ion 1) sum FX = 0.00000000 Ha/a0 sum FY = 0.00000000 Ha/a0 sum FZ = 0.00000000 Ha/a0 Average = 0.00000000 Ha/a0 - sqrt < F^2 > = 0.00455766 Ha/a0 + sqrt < F^2 > = 0.00895927 Ha/a0 WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.2 Mb -WriteData: writing took 0.0 seconds, writing speed 89.081 Mbps -WriteRestart: writing took 0.0 seconds +WriteData: total size of each of the 8 files = 3.2 Mb +WriteData: writing took 0.0 seconds, writing speed 72.399 Mbps +WriteRestart: writing took 0.1 seconds --------TIMING INFORMATION FOR Processor owned the most atoms---------------- Total time Per SCF/step -1-TOTAL 5.86 0.45 +1-TOTAL 7.92 0.61 ----------------------------------------------------------------------------- - 1-TOTAL: Init 0.97 0.07 - 1-TOTAL: run 4.90 0.38 + 1-TOTAL: Init 0.75 0.06 + 1-TOTAL: run 7.17 0.55 --------------------------------------------------------------------------- - 1-TOTAL: run: Force 0.08 0.01 - 1-TOTAL: run: Scf steps 4.47 0.34 + 1-TOTAL: run: Force 0.13 0.01 + 1-TOTAL: run: Scf steps 6.72 0.52 -2-Force 0.08 0.01 +2-Force 0.13 0.01 ----------------------------------------------------------------------------- - 2-Force: core correction 0.01 0.00 - 2-Force: corrections 0.02 0.00 + 2-Force: core correction 0.00 0.00 + 2-Force: corrections 0.03 0.00 2-Force: ion-ion 0.00 0.00 2-Force: local 0.00 0.00 - 2-Force: non-local 0.05 0.00 + 2-Force: non-local 0.09 0.01 2-Force: non-local-betaxpsi 0.01 0.00 2-Force: non-local-get gamma 0.00 0.00 2-Force: non-local-nlforce_par_Q 0.00 0.00 @@ -1577,36 +1577,36 @@ WriteRestart: writing took 0.0 seconds 2-Force: non-local-veff grad 0.00 0.00 2-Force: symmetrization 0.00 0.00 -2-Init 0.97 0.07 +2-Init 0.75 0.06 ----------------------------------------------------------------------------- 2-Init: GetNewRho 0.01 0.00 - 2-Init: KpointClass 0.64 0.05 + 2-Init: KpointClass 0.36 0.03 2-Init: LcaoGetPsi 0.02 0.00 - 2-Init: LcaoGetRho 0.02 0.00 + 2-Init: LcaoGetRho 0.03 0.00 2-Init: ReinitIonicPotentials 0.04 0.00 2-Init: betaxpsi 0.01 0.00 2-Init: exchange/correlation 0.01 0.00 2-Init: hartree 0.00 0.00 2-Init: normalization 0.00 0.00 - 2-Init: radial potentials 0.10 0.01 - 2-Init: subdiag 0.07 0.01 + 2-Init: radial potentials 0.11 0.01 + 2-Init: subdiag 0.08 0.01 2-Init: weights 0.01 0.00 -2-Scf steps 4.47 0.34 +2-Scf steps 6.72 0.52 ----------------------------------------------------------------------------- - 2-Scf steps: Davidson 2.72 0.21 - 2-Scf steps: GetNewRho 0.12 0.01 + 2-Scf steps: Davidson 4.35 0.33 + 2-Scf steps: GetNewRho 0.11 0.01 2-Scf steps: Hartree 0.06 0.00 - 2-Scf steps: MgridSubspace 1.39 0.11 + 2-Scf steps: MgridSubspace 1.86 0.14 2-Scf steps: MixRho 0.01 0.00 - 2-Scf steps: exchange/correlation 0.08 0.01 + 2-Scf steps: exchange/correlation 0.13 0.01 -3-MgridSubspace 1.39 0.11 +3-MgridSubspace 1.86 0.14 ----------------------------------------------------------------------------- - 3-MgridSubspace: AppNls 0.02 0.00 - 3-MgridSubspace: Beta x psi 0.03 0.00 - 3-MgridSubspace: Diagonalization 0.14 0.01 - 3-MgridSubspace: Mg_eig 1.20 0.09 + 3-MgridSubspace: AppNls 0.04 0.00 + 3-MgridSubspace: Beta x psi 0.05 0.00 + 3-MgridSubspace: Diagonalization 0.25 0.02 + 3-MgridSubspace: Mg_eig 1.51 0.12 3-ReinitIonicPotentials 0.04 0.00 ----------------------------------------------------------------------------- @@ -1616,54 +1616,58 @@ WriteRestart: writing took 0.0 seconds 3-ReinitIonicPotentials: get_qqq 0.00 0.00 3-ReinitIonicPotentials: init_nuc 0.00 0.00 -4-Diagonalization 0.21 0.02 +4-Diagonalization 0.32 0.02 ----------------------------------------------------------------------------- - 4-Diagonalization: AppNls 0.01 0.00 4-Diagonalization: Eigensolver 0.01 0.00 - 4-Diagonalization: Update orbitals 0.01 0.00 - 4-Diagonalization: apply operators 0.18 0.01 - 4-Diagonalization: dsygvx/zhegvx/folded 0.00 0.00 + 4-Diagonalization: Hpsi 0.24 0.02 + 4-Diagonalization: Update orbitals 0.03 0.00 + 4-Diagonalization: dsygvx/zhegvx/folded 0.01 0.00 4-Diagonalization: lapack 0.01 0.00 - 4-Diagonalization: matrix setup/reduce 0.02 0.00 + 4-Diagonalization: matrix setup/reduce 0.04 0.00 -5-Functional 0.08 0.01 +5-Functional 0.14 0.01 ----------------------------------------------------------------------------- - 5-Functional: apply gradient 0.01 0.00 + 5-Functional: apply gradient 0.02 0.00 5-Functional: apply laplacian 0.00 0.00 - 5-Functional: libxc 0.05 0.00 - 5-Functional: vxc 0.08 0.01 - 5-Functional: vxc grad 0.07 0.01 - 5-Functional: vxc local 0.01 0.00 + 5-Functional: libxc 0.08 0.01 + 5-Functional: vxc 0.13 0.01 + 5-Functional: vxc grad 0.11 0.01 + 5-Functional: vxc local 0.03 0.00 5-Functional: vxc nonlocal 0.00 0.00 -6-Davidson 2.72 0.21 +6-Davidson 4.35 0.33 ----------------------------------------------------------------------------- - 6-Davidson: Betaxpsi 0.10 0.01 - 6-Davidson: apply hamiltonian 0.80 0.06 - 6-Davidson: diagonalization 0.12 0.01 - 6-Davidson: generate residuals 0.11 0.01 - 6-Davidson: matrix setup/reduce 0.17 0.01 - 6-Davidson: normalization 0.05 0.00 - 6-Davidson: precondition 1.27 0.10 - 6-Davidson: rotate orbitals 0.04 0.00 - -AppNls 0.11 0.01 + 6-Davidson: Betaxpsi 0.14 0.01 + 6-Davidson: apply hamiltonian 1.44 0.11 + 6-Davidson: diagonalization 0.19 0.01 + 6-Davidson: generate residuals 0.15 0.01 + 6-Davidson: matrix setup/reduce 0.48 0.04 + 6-Davidson: normalization 0.18 0.01 + 6-Davidson: precondition 1.63 0.13 + 6-Davidson: rotate orbitals 0.08 0.01 + +AppNls 0.19 0.01 ----------------------------------------------------------------------------- AppNls: data_rearrange 0.00 0.00 --------------------------------------------------------------------------- AppNls: data_rearrange: alloc and zeros 0.00 0.00 AppNls: data_rearrange: dnm 0.00 0.00 AppNls: data_rearrange: sint 0.00 0.00 - AppNls: nv 0.05 0.00 + AppNls: nv 0.11 0.01 AppNls: nv_work 0.00 0.00 -App_gradient 0.06 0.00 +App_gradient 0.10 0.01 + +Compute Hpsi 0.24 0.02 +----------------------------------------------------------------------------- + Compute Hpsi: AppNls 0.03 0.00 + Compute Hpsi: Threaded Apply H 0.21 0.02 -GlobalSums 0.09 0.01 +GlobalSums 0.07 0.01 -Init 0.32 0.02 +Init 0.39 0.03 -Init Voronoi 0.02 0.00 +Init Voronoi 0.03 0.00 Mix rho 0.01 0.00 ----------------------------------------------------------------------------- @@ -1677,18 +1681,18 @@ Orbital 0.00 0.00 VhPfft 0.06 0.00 -Weight 0.00 0.00 +Weight 0.01 0.00 -radial beta 0.09 0.01 +radial beta 0.08 0.01 ------------------------- TIMING INFORMATION FOR THREADS ------------------- Min Max Avg -GlobalSums 0.09 0.09 0.09 +GlobalSums 0.42 0.42 0.42 ----------------------------------------------------------------------------- -Mg_eig 1.19 1.19 1.19 +Mg_eig 1.49 1.49 1.49 ----------------------------------------------------------------------------- - Mg_eig: apply hamiltonian 0.71 0.71 0.71 - Mg_eig: mgrid_solv 0.35 0.35 0.35 + Mg_eig: apply hamiltonian 0.85 0.85 0.85 + Mg_eig: mgrid_solv 0.45 0.45 0.45 diff --git a/tests/RMG/NiO8/input b/tests/RMG/NiO8/input index 1972e5d6f..2f874fb47 100644 --- a/tests/RMG/NiO8/input +++ b/tests/RMG/NiO8/input @@ -1,6 +1,6 @@ # Description of run. description="NiO 8 atom cell in anti-ferromagnetic configuration solved using Davidson diagonalization" -test_energy="-677.73679120" +test_energy="-677.73681717" test_energy_tolerance="1.0e-7" test_steps = "16" test_steps_tolerance = "2" diff --git a/tests/RMG/NiO8/input.ref.log b/tests/RMG/NiO8/input.ref.log index e4a77f24e..5b83540a1 100644 --- a/tests/RMG/NiO8/input.ref.log +++ b/tests/RMG/NiO8/input.ref.log @@ -1,4 +1,52 @@ -RMG initialization ... 1 image(s) total, 1 per node. 24 MPI processes/image. Thread level 2. +RMG initialization ... 1 image(s) total, 1 per node. 16 MPI processes/image. Thread level 2. + ion 4 LDA+U init occupation matrix_real + 1.0000 0.0000 0.0000 0.0000 0.0000 0.6000 0.0000 0.0000 0.0000 0.0000 + 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.6000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.6000 0.0000 0.0000 + 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.6000 0.0000 + 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.6000 + ion 5 LDA+U init occupation matrix_real + 1.0000 0.0000 0.0000 0.0000 0.0000 0.6000 0.0000 0.0000 0.0000 0.0000 + 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.6000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.6000 0.0000 0.0000 + 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.6000 0.0000 + 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.6000 + ion 6 LDA+U init occupation matrix_real + 0.6000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.6000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.6000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.6000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.6000 0.0000 0.0000 0.0000 0.0000 1.0000 + ion 7 LDA+U init occupation matrix_real + 0.6000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.6000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.6000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.6000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.6000 0.0000 0.0000 0.0000 0.0000 1.0000 + ion 4 LDA+U init occupation matrix_real + 1.0000 0.0000 0.0000 0.0000 0.0000 0.6000 0.0000 0.0000 0.0000 0.0000 + 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.6000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.6000 0.0000 0.0000 + 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.6000 0.0000 + 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.6000 + ion 5 LDA+U init occupation matrix_real + 1.0000 0.0000 0.0000 0.0000 0.0000 0.6000 0.0000 0.0000 0.0000 0.0000 + 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.6000 0.0000 0.0000 0.0000 + 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.6000 0.0000 0.0000 + 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.6000 0.0000 + 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.6000 + ion 6 LDA+U init occupation matrix_real + 0.6000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.6000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.6000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.6000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.6000 0.0000 0.0000 0.0000 0.0000 1.0000 + ion 7 LDA+U init occupation matrix_real + 0.6000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.6000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.6000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.6000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.6000 0.0000 0.0000 0.0000 0.0000 1.0000 ion 4 LDA+U init occupation matrix_real 1.0000 0.0000 0.0000 0.0000 0.0000 0.6000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.6000 0.0000 0.0000 0.0000 @@ -32,9 +80,9 @@ RMG initialization ... 1 image(s) total, 1 per node. 24 MPI processes/image. Thr -- A Real Space Multigrid Electronic structure code -- -- More information at www.rmgdft.org -- -Code Revision: v4.0.0_beta_1416_g833060f1 -Build Date: Nov 21 2022 17:21:43 -Start time: Wed Nov 23 09:18:28 2022 +Code Revision: 5.0.0_beta1_135_ga9bc109b +Build Date: Mar 29 2023 18:32:46 +Start time: Wed Mar 29 18:40:02 2023 NOTICE: RMG internal pseudopotentials have switched to ONCVP from Ultrasoft. You can revert to Ultrasoft by @@ -55,16 +103,16 @@ Run Setup System charge: Neutral Processor Topology - Total PEs: 2 + Total PEs: 4 X direction: 2 - Y direction: 1 + Y direction: 2 Z direction: 1 - MG Threads/PE: 1 - OMP Threads/PE: 1 + MG Threads/PE: 2 + OMP Threads/PE: 2 Grid Points (Linear Anisotropy: 1.000) X: Total: 36 Per PE: 18 Spacing:0.219 a0 - Y: Total: 36 Per PE: 36 Spacing:0.219 a0 + Y: Total: 36 Per PE: 18 Spacing:0.219 a0 Z: Total: 36 Per PE: 36 Spacing:0.219 a0 Equivalent energy cutoffs (psi,rho): 205.935 823.742 Ry @@ -171,8 +219,8 @@ Pseudopotential generation information: Memory usage (Mbytes): Min Max Total - wave functions 83.61 83.61 1003.30 - beta-functions 53.75 53.75 645.00 + wave functions 125.41 125.41 2006.60 + beta-functions 322.51 322.51 1290.04 @@ -202,6 +250,12 @@ Species X Y Z dX dY dZ Diagonalization using lapack for step=0 count=1 +Diagonalization using lapack for step=0 count=2 + + +Diagonalization using lapack for step=0 count=3 + + KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 @@ -210,31 +264,31 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 [kpt 0 -1 0] -92.2215 [1.000] -92.2203 [1.000] -82.1569 [1.000] -82.1564 [1.000] -52.7870 [1.000] [kpt 0 -1 1] -52.7870 [1.000] -52.7805 [1.000] -52.7785 [1.000] -52.7748 [1.000] -52.7748 [1.000] -[kpt 0 -1 2] -43.4034 [1.000] -43.4034 [1.000] -43.3977 [1.000] -43.3937 [1.000] -43.3829 [1.000] -[kpt 0 -1 3] -43.3829 [1.000] -5.8595 [1.000] -5.1854 [1.000] -4.9434 [1.000] -4.7081 [1.000] +[kpt 0 -1 2] -43.4034 [1.000] -43.4034 [1.000] -43.3977 [1.000] -43.3938 [1.000] -43.3829 [1.000] +[kpt 0 -1 3] -43.3829 [1.000] -5.8595 [1.000] -5.1854 [1.000] -4.9435 [1.000] -4.7082 [1.000] [kpt 0 -1 4] 5.8248 [1.000] 6.2686 [1.000] 6.2686 [1.000] 6.7427 [1.000] 6.7427 [1.000] -[kpt 0 -1 5] 6.8351 [1.000] 7.2661 [1.000] 7.2759 [1.000] 7.3261 [1.000] 7.7614 [1.000] -[kpt 0 -1 6] 8.0372 [1.000] 8.0372 [1.000] 8.0460 [1.000] 10.0868 [1.000] 10.1279 [1.000] +[kpt 0 -1 5] 6.8350 [1.000] 7.2661 [1.000] 7.2758 [1.000] 7.3261 [1.000] 7.7613 [1.000] +[kpt 0 -1 6] 8.0372 [1.000] 8.0372 [1.000] 8.0460 [1.000] 10.0869 [1.000] 10.1279 [1.000] [kpt 0 -1 7] 10.1279 [1.000] 10.1516 [1.000] 10.1516 [1.000] 10.1894 [1.000] 11.1309 [1.000] [kpt 0 -1 8] 11.1427 [1.000] 11.1427 [1.000] 15.7489 [1.000] 16.4028 [1.000] 16.4028 [1.000] -[kpt 0 -1 9] 16.5892 [1.000] 16.8386 [0.999] 16.8386 [0.999] 16.8832 [0.997] 17.0438 [0.866] -[kpt 0 -1 10] 17.1666 [0.232] 17.2970 [0.011] 17.4208 [0.001] 20.6731 [0.000] 22.0387 [0.000] -[kpt 0 -1 11] 23.0871 [0.000] +[kpt 0 -1 9] 16.5879 [1.000] 16.8386 [0.999] 16.8386 [0.999] 16.8831 [0.997] 17.0438 [0.867] +[kpt 0 -1 10] 17.1665 [0.232] 17.2969 [0.011] 17.4208 [0.001] 20.6598 [0.000] 22.0261 [0.000] +[kpt 0 -1 11] 23.0743 [0.000] ------------ SPIN DOWN -------------- [kpt 0 -1 0] -92.2215 [1.000] -92.2203 [1.000] -82.1569 [1.000] -82.1564 [1.000] -52.7870 [1.000] [kpt 0 -1 1] -52.7870 [1.000] -52.7805 [1.000] -52.7785 [1.000] -52.7748 [1.000] -52.7748 [1.000] -[kpt 0 -1 2] -43.4034 [1.000] -43.4034 [1.000] -43.3977 [1.000] -43.3937 [1.000] -43.3829 [1.000] -[kpt 0 -1 3] -43.3829 [1.000] -5.8595 [1.000] -5.1854 [1.000] -4.9434 [1.000] -4.7081 [1.000] +[kpt 0 -1 2] -43.4034 [1.000] -43.4034 [1.000] -43.3977 [1.000] -43.3938 [1.000] -43.3829 [1.000] +[kpt 0 -1 3] -43.3829 [1.000] -5.8595 [1.000] -5.1854 [1.000] -4.9435 [1.000] -4.7082 [1.000] [kpt 0 -1 4] 5.8248 [1.000] 6.2686 [1.000] 6.2686 [1.000] 6.7427 [1.000] 6.7427 [1.000] -[kpt 0 -1 5] 6.8351 [1.000] 7.2661 [1.000] 7.2759 [1.000] 7.3261 [1.000] 7.7614 [1.000] -[kpt 0 -1 6] 8.0372 [1.000] 8.0372 [1.000] 8.0460 [1.000] 10.0868 [1.000] 10.1279 [1.000] +[kpt 0 -1 5] 6.8350 [1.000] 7.2661 [1.000] 7.2758 [1.000] 7.3261 [1.000] 7.7613 [1.000] +[kpt 0 -1 6] 8.0372 [1.000] 8.0372 [1.000] 8.0460 [1.000] 10.0869 [1.000] 10.1279 [1.000] [kpt 0 -1 7] 10.1279 [1.000] 10.1516 [1.000] 10.1516 [1.000] 10.1894 [1.000] 11.1309 [1.000] [kpt 0 -1 8] 11.1427 [1.000] 11.1427 [1.000] 15.7489 [1.000] 16.4028 [1.000] 16.4028 [1.000] -[kpt 0 -1 9] 16.5892 [1.000] 16.8386 [0.999] 16.8386 [0.999] 16.8832 [0.997] 17.0438 [0.866] -[kpt 0 -1 10] 17.1666 [0.232] 17.2970 [0.011] 17.4208 [0.001] 20.6731 [0.000] 22.0387 [0.000] -[kpt 0 -1 11] 23.0871 [0.000] +[kpt 0 -1 9] 16.5879 [1.000] 16.8386 [0.999] 16.8386 [0.999] 16.8831 [0.997] 17.0438 [0.867] +[kpt 0 -1 10] 17.1665 [0.232] 17.2969 [0.011] 17.4208 [0.001] 20.6598 [0.000] 22.0261 [0.000] +[kpt 0 -1 11] 23.0743 [0.000] @@ -248,14 +302,14 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0 [kpt 1 -1 1] -52.7874 [1.000] -52.7806 [1.000] -52.7789 [1.000] -52.7749 [1.000] -52.7749 [1.000] [kpt 1 -1 2] -43.4054 [1.000] -43.4054 [1.000] -43.3964 [1.000] -43.3938 [1.000] -43.3833 [1.000] [kpt 1 -1 3] -43.3833 [1.000] -5.4286 [1.000] -5.0425 [1.000] -5.0346 [1.000] -4.3291 [1.000] -[kpt 1 -1 4] 5.3238 [1.000] 5.5112 [1.000] 5.8203 [1.000] 5.8203 [1.000] 5.8428 [1.000] +[kpt 1 -1 4] 5.3237 [1.000] 5.5112 [1.000] 5.8203 [1.000] 5.8203 [1.000] 5.8428 [1.000] [kpt 1 -1 5] 6.5649 [1.000] 6.5649 [1.000] 6.8337 [1.000] 7.2653 [1.000] 7.8009 [1.000] -[kpt 1 -1 6] 8.4920 [1.000] 8.6846 [1.000] 8.6846 [1.000] 9.0966 [1.000] 9.8908 [1.000] -[kpt 1 -1 7] 9.8908 [1.000] 10.3813 [1.000] 10.3813 [1.000] 10.6237 [1.000] 11.0393 [1.000] -[kpt 1 -1 8] 11.0393 [1.000] 11.0525 [1.000] 15.7270 [1.000] 16.6731 [1.000] 16.6731 [1.000] -[kpt 1 -1 9] 16.8774 [0.998] 17.0529 [0.838] 17.0529 [0.838] 17.3236 [0.006] 17.3381 [0.004] -[kpt 1 -1 10] 17.4211 [0.001] 17.9426 [0.000] 19.6267 [0.000] 21.2015 [0.000] 22.7113 [0.000] -[kpt 1 -1 11] 25.0245 [0.000] +[kpt 1 -1 6] 8.4920 [1.000] 8.6846 [1.000] 8.6846 [1.000] 9.0965 [1.000] 9.8908 [1.000] +[kpt 1 -1 7] 9.8908 [1.000] 10.3813 [1.000] 10.3813 [1.000] 10.6236 [1.000] 11.0393 [1.000] +[kpt 1 -1 8] 11.0393 [1.000] 11.0519 [1.000] 15.7270 [1.000] 16.6731 [1.000] 16.6731 [1.000] +[kpt 1 -1 9] 16.8774 [0.998] 17.0529 [0.838] 17.0529 [0.838] 17.3236 [0.006] 17.3378 [0.004] +[kpt 1 -1 10] 17.4211 [0.001] 17.9423 [0.000] 19.6239 [0.000] 21.1990 [0.000] 22.6972 [0.000] +[kpt 1 -1 11] 25.0107 [0.000] ------------ SPIN DOWN -------------- @@ -263,14 +317,14 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0 [kpt 1 -1 1] -52.7874 [1.000] -52.7806 [1.000] -52.7789 [1.000] -52.7749 [1.000] -52.7749 [1.000] [kpt 1 -1 2] -43.4054 [1.000] -43.4054 [1.000] -43.3964 [1.000] -43.3938 [1.000] -43.3833 [1.000] [kpt 1 -1 3] -43.3833 [1.000] -5.4286 [1.000] -5.0425 [1.000] -5.0346 [1.000] -4.3291 [1.000] -[kpt 1 -1 4] 5.3238 [1.000] 5.5112 [1.000] 5.8203 [1.000] 5.8203 [1.000] 5.8428 [1.000] +[kpt 1 -1 4] 5.3237 [1.000] 5.5112 [1.000] 5.8203 [1.000] 5.8203 [1.000] 5.8428 [1.000] [kpt 1 -1 5] 6.5649 [1.000] 6.5649 [1.000] 6.8337 [1.000] 7.2653 [1.000] 7.8009 [1.000] -[kpt 1 -1 6] 8.4920 [1.000] 8.6846 [1.000] 8.6846 [1.000] 9.0966 [1.000] 9.8908 [1.000] -[kpt 1 -1 7] 9.8908 [1.000] 10.3813 [1.000] 10.3813 [1.000] 10.6237 [1.000] 11.0393 [1.000] -[kpt 1 -1 8] 11.0393 [1.000] 11.0525 [1.000] 15.7270 [1.000] 16.6731 [1.000] 16.6731 [1.000] -[kpt 1 -1 9] 16.8774 [0.998] 17.0529 [0.838] 17.0529 [0.838] 17.3236 [0.006] 17.3381 [0.004] -[kpt 1 -1 10] 17.4211 [0.001] 17.9426 [0.000] 19.6267 [0.000] 21.2015 [0.000] 22.7113 [0.000] -[kpt 1 -1 11] 25.0245 [0.000] +[kpt 1 -1 6] 8.4920 [1.000] 8.6846 [1.000] 8.6846 [1.000] 9.0965 [1.000] 9.8908 [1.000] +[kpt 1 -1 7] 9.8908 [1.000] 10.3813 [1.000] 10.3813 [1.000] 10.6236 [1.000] 11.0393 [1.000] +[kpt 1 -1 8] 11.0393 [1.000] 11.0519 [1.000] 15.7270 [1.000] 16.6731 [1.000] 16.6731 [1.000] +[kpt 1 -1 9] 16.8774 [0.998] 17.0529 [0.838] 17.0529 [0.838] 17.3236 [0.006] 17.3378 [0.004] +[kpt 1 -1 10] 17.4211 [0.001] 17.9423 [0.000] 19.6239 [0.000] 21.1990 [0.000] 22.6972 [0.000] +[kpt 1 -1 11] 25.0107 [0.000] @@ -284,14 +338,14 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.500000 0 [kpt 2 -1 1] -52.7819 [1.000] -52.7815 [1.000] -52.7815 [1.000] -52.7798 [1.000] -52.7798 [1.000] [kpt 2 -1 2] -43.3968 [1.000] -43.3968 [1.000] -43.3934 [1.000] -43.3934 [1.000] -43.3921 [1.000] [kpt 2 -1 3] -43.3921 [1.000] -5.2397 [1.000] -5.2397 [1.000] -4.6902 [1.000] -4.6902 [1.000] -[kpt 2 -1 4] 5.3844 [1.000] 5.3845 [1.000] 6.0977 [1.000] 6.0977 [1.000] 6.1363 [1.000] +[kpt 2 -1 4] 5.3844 [1.000] 5.3844 [1.000] 6.0977 [1.000] 6.0977 [1.000] 6.1363 [1.000] [kpt 2 -1 5] 6.1363 [1.000] 6.5094 [1.000] 6.5094 [1.000] 7.3090 [1.000] 7.3090 [1.000] [kpt 2 -1 6] 8.8628 [1.000] 8.8628 [1.000] 9.2692 [1.000] 9.2692 [1.000] 9.3511 [1.000] [kpt 2 -1 7] 9.3511 [1.000] 10.7277 [1.000] 10.7277 [1.000] 10.7786 [1.000] 10.7786 [1.000] -[kpt 2 -1 8] 10.8175 [1.000] 10.8175 [1.000] 16.6148 [1.000] 16.6148 [1.000] 16.8662 [0.998] +[kpt 2 -1 8] 10.8171 [1.000] 10.8171 [1.000] 16.6148 [1.000] 16.6148 [1.000] 16.8662 [0.998] [kpt 2 -1 9] 16.8662 [0.998] 16.8808 [0.997] 16.8808 [0.997] 17.1033 [0.595] 17.1033 [0.595] -[kpt 2 -1 10] 17.6032 [0.000] 17.6032 [0.000] 20.2439 [0.000] 20.2439 [0.000] 24.0812 [0.000] -[kpt 2 -1 11] 24.0812 [0.000] +[kpt 2 -1 10] 17.6028 [0.000] 17.6029 [0.000] 20.2406 [0.000] 20.2406 [0.000] 24.0680 [0.000] +[kpt 2 -1 11] 24.0680 [0.000] ------------ SPIN DOWN -------------- @@ -299,14 +353,14 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.500000 0 [kpt 2 -1 1] -52.7819 [1.000] -52.7815 [1.000] -52.7815 [1.000] -52.7798 [1.000] -52.7798 [1.000] [kpt 2 -1 2] -43.3968 [1.000] -43.3968 [1.000] -43.3934 [1.000] -43.3934 [1.000] -43.3921 [1.000] [kpt 2 -1 3] -43.3921 [1.000] -5.2397 [1.000] -5.2397 [1.000] -4.6902 [1.000] -4.6902 [1.000] -[kpt 2 -1 4] 5.3844 [1.000] 5.3845 [1.000] 6.0977 [1.000] 6.0977 [1.000] 6.1363 [1.000] +[kpt 2 -1 4] 5.3844 [1.000] 5.3844 [1.000] 6.0977 [1.000] 6.0977 [1.000] 6.1363 [1.000] [kpt 2 -1 5] 6.1363 [1.000] 6.5094 [1.000] 6.5094 [1.000] 7.3090 [1.000] 7.3090 [1.000] [kpt 2 -1 6] 8.8628 [1.000] 8.8628 [1.000] 9.2692 [1.000] 9.2692 [1.000] 9.3511 [1.000] [kpt 2 -1 7] 9.3511 [1.000] 10.7277 [1.000] 10.7277 [1.000] 10.7786 [1.000] 10.7786 [1.000] -[kpt 2 -1 8] 10.8175 [1.000] 10.8175 [1.000] 16.6148 [1.000] 16.6148 [1.000] 16.8662 [0.998] +[kpt 2 -1 8] 10.8171 [1.000] 10.8171 [1.000] 16.6148 [1.000] 16.6148 [1.000] 16.8662 [0.998] [kpt 2 -1 9] 16.8662 [0.998] 16.8808 [0.997] 16.8808 [0.997] 17.1033 [0.595] 17.1033 [0.595] -[kpt 2 -1 10] 17.6032 [0.000] 17.6032 [0.000] 20.2439 [0.000] 20.2439 [0.000] 24.0812 [0.000] -[kpt 2 -1 11] 24.0812 [0.000] +[kpt 2 -1 10] 17.6028 [0.000] 17.6029 [0.000] 20.2406 [0.000] 20.2406 [0.000] 24.0680 [0.000] +[kpt 2 -1 11] 24.0680 [0.000] @@ -316,33 +370,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.500000 0 ------------- SPIN UP --------------- -[kpt 3 -1 0] -92.2203 [1.000] -92.2203 [1.000] -82.1562 [1.000] -82.1562 [1.000] -52.7820 [1.000] -[kpt 3 -1 1] -52.7820 [1.000] -52.7815 [1.000] -52.7815 [1.000] -52.7798 [1.000] -52.7798 [1.000] +[kpt 3 -1 0] -92.2203 [1.000] -92.2203 [1.000] -82.1562 [1.000] -82.1562 [1.000] -52.7821 [1.000] +[kpt 3 -1 1] -52.7821 [1.000] -52.7815 [1.000] -52.7815 [1.000] -52.7798 [1.000] -52.7798 [1.000] [kpt 3 -1 2] -43.3944 [1.000] -43.3944 [1.000] -43.3943 [1.000] -43.3943 [1.000] -43.3915 [1.000] [kpt 3 -1 3] -43.3915 [1.000] -4.9034 [1.000] -4.9034 [1.000] -4.5601 [1.000] -4.5601 [1.000] -[kpt 3 -1 4] 5.1977 [1.000] 5.1977 [1.000] 5.5687 [1.000] 5.5687 [1.000] 5.6280 [1.000] -[kpt 3 -1 5] 5.6280 [1.000] 6.1369 [1.000] 6.1369 [1.000] 6.1906 [1.000] 6.1906 [1.000] -[kpt 3 -1 6] 9.1227 [1.000] 9.1227 [1.000] 9.2725 [1.000] 9.2725 [1.000] 9.7456 [1.000] +[kpt 3 -1 4] 5.1976 [1.000] 5.1977 [1.000] 5.5686 [1.000] 5.5686 [1.000] 5.6279 [1.000] +[kpt 3 -1 5] 5.6279 [1.000] 6.1369 [1.000] 6.1369 [1.000] 6.1906 [1.000] 6.1906 [1.000] +[kpt 3 -1 6] 9.1224 [1.000] 9.1224 [1.000] 9.2723 [1.000] 9.2723 [1.000] 9.7456 [1.000] [kpt 3 -1 7] 9.7456 [1.000] 10.0498 [1.000] 10.0499 [1.000] 10.2697 [1.000] 10.2697 [1.000] -[kpt 3 -1 8] 12.8467 [1.000] 12.8467 [1.000] 16.8618 [0.998] 16.8618 [0.998] 16.8779 [0.998] -[kpt 3 -1 9] 16.8779 [0.998] 17.1017 [0.605] 17.1017 [0.605] 17.2962 [0.012] 17.2962 [0.012] -[kpt 3 -1 10] 18.6015 [0.000] 18.6015 [0.000] 22.1231 [0.000] 22.1231 [0.000] 23.6469 [0.000] -[kpt 3 -1 11] 23.6469 [0.000] +[kpt 3 -1 8] 12.8466 [1.000] 12.8467 [1.000] 16.8618 [0.998] 16.8618 [0.998] 16.8779 [0.998] +[kpt 3 -1 9] 16.8779 [0.998] 17.1017 [0.604] 17.1017 [0.604] 17.2960 [0.012] 17.2960 [0.012] +[kpt 3 -1 10] 18.6014 [0.000] 18.6014 [0.000] 22.1160 [0.000] 22.1160 [0.000] 23.6400 [0.000] +[kpt 3 -1 11] 23.6401 [0.000] ------------ SPIN DOWN -------------- -[kpt 3 -1 0] -92.2203 [1.000] -92.2203 [1.000] -82.1562 [1.000] -82.1562 [1.000] -52.7820 [1.000] -[kpt 3 -1 1] -52.7820 [1.000] -52.7815 [1.000] -52.7815 [1.000] -52.7798 [1.000] -52.7798 [1.000] +[kpt 3 -1 0] -92.2203 [1.000] -92.2203 [1.000] -82.1562 [1.000] -82.1562 [1.000] -52.7821 [1.000] +[kpt 3 -1 1] -52.7821 [1.000] -52.7815 [1.000] -52.7815 [1.000] -52.7798 [1.000] -52.7798 [1.000] [kpt 3 -1 2] -43.3944 [1.000] -43.3944 [1.000] -43.3943 [1.000] -43.3943 [1.000] -43.3915 [1.000] [kpt 3 -1 3] -43.3915 [1.000] -4.9034 [1.000] -4.9034 [1.000] -4.5601 [1.000] -4.5601 [1.000] -[kpt 3 -1 4] 5.1977 [1.000] 5.1977 [1.000] 5.5687 [1.000] 5.5687 [1.000] 5.6280 [1.000] -[kpt 3 -1 5] 5.6280 [1.000] 6.1369 [1.000] 6.1369 [1.000] 6.1906 [1.000] 6.1906 [1.000] -[kpt 3 -1 6] 9.1227 [1.000] 9.1227 [1.000] 9.2725 [1.000] 9.2725 [1.000] 9.7456 [1.000] +[kpt 3 -1 4] 5.1976 [1.000] 5.1977 [1.000] 5.5686 [1.000] 5.5686 [1.000] 5.6279 [1.000] +[kpt 3 -1 5] 5.6279 [1.000] 6.1369 [1.000] 6.1369 [1.000] 6.1906 [1.000] 6.1906 [1.000] +[kpt 3 -1 6] 9.1224 [1.000] 9.1224 [1.000] 9.2723 [1.000] 9.2723 [1.000] 9.7456 [1.000] [kpt 3 -1 7] 9.7456 [1.000] 10.0498 [1.000] 10.0499 [1.000] 10.2697 [1.000] 10.2697 [1.000] -[kpt 3 -1 8] 12.8467 [1.000] 12.8467 [1.000] 16.8618 [0.998] 16.8618 [0.998] 16.8779 [0.998] -[kpt 3 -1 9] 16.8779 [0.998] 17.1017 [0.605] 17.1017 [0.605] 17.2962 [0.012] 17.2962 [0.012] -[kpt 3 -1 10] 18.6015 [0.000] 18.6015 [0.000] 22.1231 [0.000] 22.1231 [0.000] 23.6469 [0.000] -[kpt 3 -1 11] 23.6469 [0.000] +[kpt 3 -1 8] 12.8466 [1.000] 12.8467 [1.000] 16.8618 [0.998] 16.8618 [0.998] 16.8779 [0.998] +[kpt 3 -1 9] 16.8779 [0.998] 17.1017 [0.604] 17.1017 [0.604] 17.2960 [0.012] 17.2960 [0.012] +[kpt 3 -1 10] 18.6014 [0.000] 18.6014 [0.000] 22.1160 [0.000] 22.1160 [0.000] 23.6400 [0.000] +[kpt 3 -1 11] 23.6401 [0.000] @@ -356,14 +410,14 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.500000 0.500000 0 [kpt 4 -1 1] -52.7888 [1.000] -52.7799 [1.000] -52.7799 [1.000] -52.7734 [1.000] -52.7734 [1.000] [kpt 4 -1 2] -43.4058 [1.000] -43.4058 [1.000] -43.3978 [1.000] -43.3978 [1.000] -43.3782 [1.000] [kpt 4 -1 3] -43.3782 [1.000] -4.7860 [1.000] -4.7860 [1.000] -4.6753 [1.000] -4.6753 [1.000] -[kpt 4 -1 4] 4.7667 [1.000] 4.7667 [1.000] 5.1762 [1.000] 5.1762 [1.000] 5.7003 [1.000] -[kpt 4 -1 5] 5.7003 [1.000] 6.8265 [1.000] 6.8265 [1.000] 7.1938 [1.000] 7.1938 [1.000] -[kpt 4 -1 6] 7.8308 [1.000] 7.8308 [1.000] 9.4173 [1.000] 9.4173 [1.000] 9.7682 [1.000] -[kpt 4 -1 7] 9.7682 [1.000] 9.8219 [1.000] 9.8219 [1.000] 10.7093 [1.000] 10.7093 [1.000] +[kpt 4 -1 4] 4.7666 [1.000] 4.7666 [1.000] 5.1762 [1.000] 5.1762 [1.000] 5.7003 [1.000] +[kpt 4 -1 5] 5.7003 [1.000] 6.8265 [1.000] 6.8265 [1.000] 7.1937 [1.000] 7.1937 [1.000] +[kpt 4 -1 6] 7.8306 [1.000] 7.8306 [1.000] 9.4173 [1.000] 9.4173 [1.000] 9.7682 [1.000] +[kpt 4 -1 7] 9.7682 [1.000] 9.8216 [1.000] 9.8216 [1.000] 10.7093 [1.000] 10.7093 [1.000] [kpt 4 -1 8] 12.8211 [1.000] 12.8211 [1.000] 16.8628 [0.998] 16.8628 [0.998] 16.8637 [0.998] -[kpt 4 -1 9] 16.8637 [0.998] 17.0209 [0.920] 17.0209 [0.920] 17.3698 [0.002] 17.3698 [0.002] -[kpt 4 -1 10] 18.6059 [0.000] 18.6059 [0.000] 22.1006 [0.000] 22.1006 [0.000] 23.6781 [0.000] -[kpt 4 -1 11] 23.6781 [0.000] +[kpt 4 -1 9] 16.8637 [0.998] 17.0208 [0.920] 17.0208 [0.920] 17.3697 [0.002] 17.3697 [0.002] +[kpt 4 -1 10] 18.6059 [0.000] 18.6059 [0.000] 22.0935 [0.000] 22.0935 [0.000] 23.6712 [0.000] +[kpt 4 -1 11] 23.6712 [0.000] ------------ SPIN DOWN -------------- @@ -371,14 +425,14 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.500000 0.500000 0 [kpt 4 -1 1] -52.7888 [1.000] -52.7799 [1.000] -52.7799 [1.000] -52.7734 [1.000] -52.7734 [1.000] [kpt 4 -1 2] -43.4058 [1.000] -43.4058 [1.000] -43.3978 [1.000] -43.3978 [1.000] -43.3782 [1.000] [kpt 4 -1 3] -43.3782 [1.000] -4.7860 [1.000] -4.7860 [1.000] -4.6753 [1.000] -4.6753 [1.000] -[kpt 4 -1 4] 4.7667 [1.000] 4.7667 [1.000] 5.1762 [1.000] 5.1762 [1.000] 5.7003 [1.000] -[kpt 4 -1 5] 5.7003 [1.000] 6.8265 [1.000] 6.8265 [1.000] 7.1938 [1.000] 7.1938 [1.000] -[kpt 4 -1 6] 7.8308 [1.000] 7.8308 [1.000] 9.4173 [1.000] 9.4173 [1.000] 9.7682 [1.000] -[kpt 4 -1 7] 9.7682 [1.000] 9.8219 [1.000] 9.8219 [1.000] 10.7093 [1.000] 10.7093 [1.000] +[kpt 4 -1 4] 4.7666 [1.000] 4.7666 [1.000] 5.1762 [1.000] 5.1762 [1.000] 5.7003 [1.000] +[kpt 4 -1 5] 5.7003 [1.000] 6.8265 [1.000] 6.8265 [1.000] 7.1937 [1.000] 7.1937 [1.000] +[kpt 4 -1 6] 7.8306 [1.000] 7.8306 [1.000] 9.4173 [1.000] 9.4173 [1.000] 9.7682 [1.000] +[kpt 4 -1 7] 9.7682 [1.000] 9.8216 [1.000] 9.8216 [1.000] 10.7093 [1.000] 10.7093 [1.000] [kpt 4 -1 8] 12.8211 [1.000] 12.8211 [1.000] 16.8628 [0.998] 16.8628 [0.998] 16.8637 [0.998] -[kpt 4 -1 9] 16.8637 [0.998] 17.0209 [0.920] 17.0209 [0.920] 17.3698 [0.002] 17.3698 [0.002] -[kpt 4 -1 10] 18.6059 [0.000] 18.6059 [0.000] 22.1006 [0.000] 22.1006 [0.000] 23.6781 [0.000] -[kpt 4 -1 11] 23.6781 [0.000] +[kpt 4 -1 9] 16.8637 [0.998] 17.0208 [0.920] 17.0208 [0.920] 17.3697 [0.002] 17.3697 [0.002] +[kpt 4 -1 10] 18.6059 [0.000] 18.6059 [0.000] 22.0935 [0.000] 22.0935 [0.000] 23.6712 [0.000] +[kpt 4 -1 11] 23.6712 [0.000] @@ -388,56 +442,68 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.500000 0.500000 0 ------------- SPIN UP --------------- -[kpt 5 -1 0] -92.2230 [1.000] -92.2230 [1.000] -82.1596 [1.000] -82.1596 [1.000] -52.7885 [1.000] -[kpt 5 -1 1] -52.7885 [1.000] -52.7795 [1.000] -52.7795 [1.000] -52.7733 [1.000] -52.7733 [1.000] +[kpt 5 -1 0] -92.2230 [1.000] -92.2230 [1.000] -82.1596 [1.000] -82.1596 [1.000] -52.7886 [1.000] +[kpt 5 -1 1] -52.7886 [1.000] -52.7795 [1.000] -52.7795 [1.000] -52.7733 [1.000] -52.7733 [1.000] [kpt 5 -1 2] -43.4034 [1.000] -43.4034 [1.000] -43.3931 [1.000] -43.3931 [1.000] -43.3778 [1.000] [kpt 5 -1 3] -43.3778 [1.000] -4.4715 [1.000] -4.4715 [1.000] -4.3541 [1.000] -4.3541 [1.000] -[kpt 5 -1 4] 4.6995 [1.000] 4.6995 [1.000] 4.7084 [1.000] 4.7084 [1.000] 5.1545 [1.000] -[kpt 5 -1 5] 5.1545 [1.000] 5.4209 [1.000] 5.4209 [1.000] 6.5900 [1.000] 6.5900 [1.000] -[kpt 5 -1 6] 8.1238 [1.000] 8.1238 [1.000] 8.8348 [1.000] 8.8348 [1.000] 9.9417 [1.000] +[kpt 5 -1 4] 4.6995 [1.000] 4.6995 [1.000] 4.7083 [1.000] 4.7083 [1.000] 5.1545 [1.000] +[kpt 5 -1 5] 5.1545 [1.000] 5.4208 [1.000] 5.4208 [1.000] 6.5900 [1.000] 6.5900 [1.000] +[kpt 5 -1 6] 8.1236 [1.000] 8.1236 [1.000] 8.8347 [1.000] 8.8347 [1.000] 9.9417 [1.000] [kpt 5 -1 7] 9.9417 [1.000] 10.1273 [1.000] 10.1273 [1.000] 12.7174 [1.000] 12.7174 [1.000] -[kpt 5 -1 8] 12.8983 [1.000] 12.8983 [1.000] 17.0969 [0.633] 17.0969 [0.633] 17.1003 [0.613] -[kpt 5 -1 9] 17.1003 [0.613] 17.1129 [0.536] 17.1129 [0.536] 18.6037 [0.000] 18.6037 [0.000] -[kpt 5 -1 10] 18.6077 [0.000] 18.6077 [0.000] 24.0823 [0.000] 24.0823 [0.000] 25.6334 [0.000] -[kpt 5 -1 11] 25.6334 [0.000] +[kpt 5 -1 8] 12.8983 [1.000] 12.8983 [1.000] 17.0969 [0.633] 17.0969 [0.633] 17.1002 [0.613] +[kpt 5 -1 9] 17.1002 [0.613] 17.1129 [0.536] 17.1129 [0.536] 18.6037 [0.000] 18.6037 [0.000] +[kpt 5 -1 10] 18.6077 [0.000] 18.6077 [0.000] 24.0707 [0.000] 24.0707 [0.000] 25.6222 [0.000] +[kpt 5 -1 11] 25.6222 [0.000] ------------ SPIN DOWN -------------- -[kpt 5 -1 0] -92.2230 [1.000] -92.2230 [1.000] -82.1596 [1.000] -82.1596 [1.000] -52.7885 [1.000] -[kpt 5 -1 1] -52.7885 [1.000] -52.7795 [1.000] -52.7795 [1.000] -52.7733 [1.000] -52.7733 [1.000] +[kpt 5 -1 0] -92.2230 [1.000] -92.2230 [1.000] -82.1596 [1.000] -82.1596 [1.000] -52.7886 [1.000] +[kpt 5 -1 1] -52.7886 [1.000] -52.7795 [1.000] -52.7795 [1.000] -52.7733 [1.000] -52.7733 [1.000] [kpt 5 -1 2] -43.4034 [1.000] -43.4034 [1.000] -43.3931 [1.000] -43.3931 [1.000] -43.3778 [1.000] [kpt 5 -1 3] -43.3778 [1.000] -4.4715 [1.000] -4.4715 [1.000] -4.3541 [1.000] -4.3541 [1.000] -[kpt 5 -1 4] 4.6995 [1.000] 4.6995 [1.000] 4.7084 [1.000] 4.7084 [1.000] 5.1545 [1.000] -[kpt 5 -1 5] 5.1545 [1.000] 5.4209 [1.000] 5.4209 [1.000] 6.5900 [1.000] 6.5900 [1.000] -[kpt 5 -1 6] 8.1238 [1.000] 8.1238 [1.000] 8.8348 [1.000] 8.8348 [1.000] 9.9417 [1.000] +[kpt 5 -1 4] 4.6995 [1.000] 4.6995 [1.000] 4.7083 [1.000] 4.7083 [1.000] 5.1545 [1.000] +[kpt 5 -1 5] 5.1545 [1.000] 5.4208 [1.000] 5.4208 [1.000] 6.5900 [1.000] 6.5900 [1.000] +[kpt 5 -1 6] 8.1236 [1.000] 8.1236 [1.000] 8.8347 [1.000] 8.8347 [1.000] 9.9417 [1.000] [kpt 5 -1 7] 9.9417 [1.000] 10.1273 [1.000] 10.1273 [1.000] 12.7174 [1.000] 12.7174 [1.000] -[kpt 5 -1 8] 12.8983 [1.000] 12.8983 [1.000] 17.0969 [0.633] 17.0969 [0.633] 17.1003 [0.613] -[kpt 5 -1 9] 17.1003 [0.613] 17.1129 [0.536] 17.1129 [0.536] 18.6037 [0.000] 18.6037 [0.000] -[kpt 5 -1 10] 18.6077 [0.000] 18.6077 [0.000] 24.0823 [0.000] 24.0823 [0.000] 25.6334 [0.000] -[kpt 5 -1 11] 25.6334 [0.000] +[kpt 5 -1 8] 12.8983 [1.000] 12.8983 [1.000] 17.0969 [0.633] 17.0969 [0.633] 17.1002 [0.613] +[kpt 5 -1 9] 17.1002 [0.613] 17.1129 [0.536] 17.1129 [0.536] 18.6037 [0.000] 18.6037 [0.000] +[kpt 5 -1 10] 18.6077 [0.000] 18.6077 [0.000] 24.0707 [0.000] 24.0707 [0.000] 25.6222 [0.000] +[kpt 5 -1 11] 25.6222 [0.000] Charge density mixing: Linear with a constant of 0.25 -Diagonalization using lapack for step=0 count=2 +Diagonalization using lapack for step=0 count=4 + + +Diagonalization using lapack for step=0 count=5 -FERMI ENERGY = 16.19338111 eV -@@ EIGENVALUE SUM = -49.289434 Ha +Diagonalization using lapack for step=0 count=6 + + +FERMI ENERGY = 16.09788576 eV +@@ EIGENVALUE SUM = -49.344402 Ha @@ ION_ION = -478.596300 Ha -@@ ELECTROSTATIC = -175.924736 Ha -@@ VXC = -97.683579 Ha -@@ EXC = -74.254376 Ha -@@ HUBBARD ENERGY = 0.226515 Ha -@@ TOTAL ENERGY = -676.664987 Ha +@@ ELECTROSTATIC = -175.924651 Ha +@@ VXC = -97.683517 Ha +@@ EXC = -74.254329 Ha +@@ HUBBARD ENERGY = 0.226679 Ha +@@ TOTAL ENERGY = -676.719587 Ha @@ estimated error = **************** -@@ TOTAL MAGNETIZATION = -0.00000000 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 27.49294167 Bohr mag/cell +@@ TOTAL MAGNETIZATION = 0.00000000 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 27.49299126 Bohr mag/cell Charge density mixing: Linear with a constant of 0.25 + + write_data: Opening output file 'Waves/wave.out.restart' failed + Trying to create subdirectory in case it does not exist + + Creating directory Waves successfully + WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 2 files = 6.7 Mb -WriteData: writing took 0.1 seconds, writing speed 83.697 Mbps -WriteRestart: writing took 0.1 seconds +WriteData: total size of each of the 4 files = 11.8 Mb +WriteData: writing took 0.2 seconds, writing speed 68.258 Mbps +WriteRestart: writing took 0.2 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 @@ -445,33 +511,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 0 0 0] -92.0253 [1.000] -92.0234 [1.000] -84.3090 [1.000] -84.3063 [1.000] -52.6752 [1.000] -[kpt 0 0 1] -52.6752 [1.000] -52.6624 [1.000] -52.6624 [1.000] -52.5968 [1.000] -52.5945 [1.000] -[kpt 0 0 2] -45.4291 [1.000] -45.4291 [1.000] -45.4127 [1.000] -45.4127 [1.000] -45.3907 [1.000] -[kpt 0 0 3] -45.3884 [1.000] -4.0020 [1.000] -3.0334 [1.000] -2.6434 [1.000] -2.2553 [1.000] -[kpt 0 0 4] 5.7637 [1.000] 6.1971 [1.000] 6.1971 [1.000] 6.7614 [1.000] 6.7967 [1.000] -[kpt 0 0 5] 6.7967 [1.000] 7.3362 [1.000] 7.4257 [1.000] 7.6138 [1.000] 8.1334 [1.000] -[kpt 0 0 6] 9.3608 [1.000] 9.3610 [1.000] 9.3795 [1.000] 11.9007 [1.000] 11.9487 [1.000] -[kpt 0 0 7] 11.9488 [1.000] 11.9754 [1.000] 11.9755 [1.000] 11.9783 [1.000] 11.9784 [1.000] -[kpt 0 0 8] 12.0372 [1.000] 12.0771 [1.000] 12.4772 [1.000] 12.4774 [1.000] 13.2184 [1.000] -[kpt 0 0 9] 13.2231 [1.000] 13.2232 [1.000] 14.0554 [1.000] 17.2847 [0.000] 17.5205 [0.000] -[kpt 0 0 10] 18.0570 [0.000] 18.0982 [0.000] 18.2015 [0.000] 20.5772 [0.000] 21.6956 [0.000] -[kpt 0 0 11] 22.5529 [0.000] +[kpt 0 0 0] -92.0251 [1.000] -92.0228 [1.000] -84.3083 [1.000] -84.3061 [1.000] -52.6762 [1.000] +[kpt 0 0 1] -52.6750 [1.000] -52.6634 [1.000] -52.6615 [1.000] -52.5967 [1.000] -52.5936 [1.000] +[kpt 0 0 2] -45.4270 [1.000] -45.4267 [1.000] -45.4106 [1.000] -45.4103 [1.000] -45.3884 [1.000] +[kpt 0 0 3] -45.3862 [1.000] -4.0025 [1.000] -3.0343 [1.000] -2.6443 [1.000] -2.2564 [1.000] +[kpt 0 0 4] 5.7636 [1.000] 6.1960 [1.000] 6.1977 [1.000] 6.7613 [1.000] 6.7961 [1.000] +[kpt 0 0 5] 6.7973 [1.000] 7.3361 [1.000] 7.4259 [1.000] 7.6143 [1.000] 8.1347 [1.000] +[kpt 0 0 6] 9.3407 [1.000] 9.3474 [1.000] 9.3661 [1.000] 11.8937 [1.000] 11.9374 [1.000] +[kpt 0 0 7] 11.9407 [1.000] 11.9633 [1.000] 11.9656 [1.000] 11.9736 [1.000] 11.9752 [1.000] +[kpt 0 0 8] 12.0259 [1.000] 12.0719 [1.000] 12.4753 [1.000] 12.4758 [1.000] 13.2125 [1.000] +[kpt 0 0 9] 13.2157 [1.000] 13.2184 [1.000] 14.0555 [1.000] 17.2827 [0.000] 17.5179 [0.000] +[kpt 0 0 10] 18.0552 [0.000] 18.0967 [0.000] 18.2017 [0.000] 20.5722 [0.000] 21.6953 [0.000] +[kpt 0 0 11] 22.5520 [0.000] ------------ SPIN DOWN -------------- -[kpt 0 0 0] -92.0256 [1.000] -92.0237 [1.000] -84.3087 [1.000] -84.3060 [1.000] -52.6759 [1.000] -[kpt 0 0 1] -52.6759 [1.000] -52.6630 [1.000] -52.6630 [1.000] -52.5948 [1.000] -52.5926 [1.000] -[kpt 0 0 2] -45.4292 [1.000] -45.4292 [1.000] -45.4131 [1.000] -45.4130 [1.000] -45.3866 [1.000] -[kpt 0 0 3] -45.3841 [1.000] -4.0020 [1.000] -3.0340 [1.000] -2.6441 [1.000] -2.2554 [1.000] -[kpt 0 0 4] 5.7633 [1.000] 6.1975 [1.000] 6.1975 [1.000] 6.7610 [1.000] 6.7978 [1.000] -[kpt 0 0 5] 6.7979 [1.000] 7.3353 [1.000] 7.4215 [1.000] 7.6091 [1.000] 8.1323 [1.000] -[kpt 0 0 6] 9.3610 [1.000] 9.3612 [1.000] 9.3799 [1.000] 11.9099 [1.000] 11.9489 [1.000] -[kpt 0 0 7] 11.9490 [1.000] 11.9753 [1.000] 11.9754 [1.000] 11.9829 [1.000] 11.9830 [1.000] -[kpt 0 0 8] 12.0283 [1.000] 12.0759 [1.000] 12.4811 [1.000] 12.4812 [1.000] 13.2183 [1.000] -[kpt 0 0 9] 13.2230 [1.000] 13.2231 [1.000] 14.0549 [1.000] 17.2841 [0.000] 17.5202 [0.000] -[kpt 0 0 10] 18.0529 [0.000] 18.0942 [0.000] 18.2014 [0.000] 20.5772 [0.000] 21.6949 [0.000] -[kpt 0 0 11] 22.5528 [0.000] +[kpt 0 0 0] -92.0259 [1.000] -92.0239 [1.000] -84.3086 [1.000] -84.3062 [1.000] -52.6771 [1.000] +[kpt 0 0 1] -52.6769 [1.000] -52.6642 [1.000] -52.6640 [1.000] -52.5960 [1.000] -52.5938 [1.000] +[kpt 0 0 2] -45.4309 [1.000] -45.4273 [1.000] -45.4123 [1.000] -45.4107 [1.000] -45.3889 [1.000] +[kpt 0 0 3] -45.3835 [1.000] -4.0025 [1.000] -3.0338 [1.000] -2.6446 [1.000] -2.2567 [1.000] +[kpt 0 0 4] 5.7623 [1.000] 6.1959 [1.000] 6.1962 [1.000] 6.7602 [1.000] 6.7967 [1.000] +[kpt 0 0 5] 6.7970 [1.000] 7.3346 [1.000] 7.4211 [1.000] 7.6090 [1.000] 8.1325 [1.000] +[kpt 0 0 6] 9.3405 [1.000] 9.3483 [1.000] 9.3655 [1.000] 11.8967 [1.000] 11.9374 [1.000] +[kpt 0 0 7] 11.9413 [1.000] 11.9632 [1.000] 11.9647 [1.000] 11.9769 [1.000] 11.9786 [1.000] +[kpt 0 0 8] 12.0229 [1.000] 12.0717 [1.000] 12.4774 [1.000] 12.4787 [1.000] 13.2123 [1.000] +[kpt 0 0 9] 13.2160 [1.000] 13.2176 [1.000] 14.0545 [1.000] 17.2814 [0.000] 17.5171 [0.000] +[kpt 0 0 10] 18.0503 [0.000] 18.0922 [0.000] 18.2006 [0.000] 20.5721 [0.000] 21.6928 [0.000] +[kpt 0 0 11] 22.5480 [0.000] @@ -481,33 +547,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 1 0 0] -92.0118 [1.000] -92.0107 [1.000] -84.3028 [1.000] -84.2969 [1.000] -52.6636 [1.000] -[kpt 1 0 1] -52.6636 [1.000] -52.6495 [1.000] -52.6495 [1.000] -52.5748 [1.000] -52.5710 [1.000] -[kpt 1 0 2] -45.4243 [1.000] -45.4243 [1.000] -45.4065 [1.000] -45.4064 [1.000] -45.3817 [1.000] -[kpt 1 0 3] -45.3806 [1.000] -3.4512 [1.000] -2.9592 [1.000] -2.8956 [1.000] -1.7694 [1.000] -[kpt 1 0 4] 5.7717 [1.000] 5.8085 [1.000] 5.9238 [1.000] 6.0160 [1.000] 6.0160 [1.000] -[kpt 1 0 5] 6.7377 [1.000] 6.7378 [1.000] 6.7695 [1.000] 7.3457 [1.000] 8.2168 [1.000] -[kpt 1 0 6] 9.4077 [1.000] 9.4080 [1.000] 10.0816 [1.000] 10.8670 [1.000] 11.4151 [1.000] -[kpt 1 0 7] 11.4152 [1.000] 11.4666 [1.000] 11.4668 [1.000] 11.9366 [1.000] 12.0404 [1.000] -[kpt 1 0 8] 12.3925 [1.000] 13.0081 [1.000] 13.0083 [1.000] 13.0461 [1.000] 13.0463 [1.000] -[kpt 1 0 9] 13.6366 [1.000] 13.6369 [1.000] 14.0601 [1.000] 17.5230 [0.000] 18.1981 [0.000] -[kpt 1 0 10] 18.3320 [0.000] 18.7623 [0.000] 20.7322 [0.000] 22.0337 [0.000] 23.1536 [0.000] -[kpt 1 0 11] 24.9789 [0.000] +[kpt 1 0 0] -91.9785 [1.000] -91.9768 [1.000] -84.3426 [1.000] -84.3377 [1.000] -52.6388 [1.000] +[kpt 1 0 1] -52.6376 [1.000] -52.6247 [1.000] -52.6228 [1.000] -52.5538 [1.000] -52.5496 [1.000] +[kpt 1 0 2] -45.4554 [1.000] -45.4549 [1.000] -45.4375 [1.000] -45.4372 [1.000] -45.4141 [1.000] +[kpt 1 0 3] -45.4127 [1.000] -3.5096 [1.000] -3.0240 [1.000] -2.9479 [1.000] -1.8343 [1.000] +[kpt 1 0 4] 5.7740 [1.000] 5.8166 [1.000] 5.9285 [1.000] 6.0158 [1.000] 6.0168 [1.000] +[kpt 1 0 5] 6.7403 [1.000] 6.7414 [1.000] 6.7873 [1.000] 7.3542 [1.000] 8.2171 [1.000] +[kpt 1 0 6] 9.3598 [1.000] 9.3641 [1.000] 10.0382 [1.000] 10.8235 [1.000] 11.3767 [1.000] +[kpt 1 0 7] 11.3779 [1.000] 11.4116 [1.000] 11.4173 [1.000] 11.8991 [1.000] 12.0281 [1.000] +[kpt 1 0 8] 12.3629 [1.000] 12.9458 [1.000] 12.9505 [1.000] 13.0101 [1.000] 13.0110 [1.000] +[kpt 1 0 9] 13.5886 [1.000] 13.5897 [1.000] 14.0496 [1.000] 17.5119 [0.000] 18.1836 [0.000] +[kpt 1 0 10] 18.3155 [0.000] 18.7482 [0.000] 20.6845 [0.000] 21.9896 [0.000] 23.1276 [0.000] +[kpt 1 0 11] 24.9619 [0.000] ------------ SPIN DOWN -------------- -[kpt 1 0 0] -92.0122 [1.000] -92.0110 [1.000] -84.3026 [1.000] -84.2966 [1.000] -52.6643 [1.000] -[kpt 1 0 1] -52.6643 [1.000] -52.6501 [1.000] -52.6500 [1.000] -52.5731 [1.000] -52.5694 [1.000] -[kpt 1 0 2] -45.4245 [1.000] -45.4245 [1.000] -45.4069 [1.000] -45.4069 [1.000] -45.3776 [1.000] -[kpt 1 0 3] -45.3762 [1.000] -3.4515 [1.000] -2.9596 [1.000] -2.8952 [1.000] -1.7690 [1.000] -[kpt 1 0 4] 5.7672 [1.000] 5.8082 [1.000] 5.9192 [1.000] 6.0166 [1.000] 6.0167 [1.000] -[kpt 1 0 5] 6.7389 [1.000] 6.7390 [1.000] 6.7690 [1.000] 7.3448 [1.000] 8.2160 [1.000] -[kpt 1 0 6] 9.4079 [1.000] 9.4081 [1.000] 10.0760 [1.000] 10.8614 [1.000] 11.4150 [1.000] -[kpt 1 0 7] 11.4150 [1.000] 11.4677 [1.000] 11.4678 [1.000] 11.9363 [1.000] 12.0391 [1.000] -[kpt 1 0 8] 12.3922 [1.000] 13.0084 [1.000] 13.0086 [1.000] 13.0498 [1.000] 13.0499 [1.000] -[kpt 1 0 9] 13.6400 [1.000] 13.6402 [1.000] 14.0595 [1.000] 17.5226 [0.000] 18.1979 [0.000] -[kpt 1 0 10] 18.3286 [0.000] 18.7599 [0.000] 20.7344 [0.000] 22.0316 [0.000] 23.1573 [0.000] -[kpt 1 0 11] 24.9755 [0.000] +[kpt 1 0 0] -91.9797 [1.000] -91.9783 [1.000] -84.3435 [1.000] -84.3378 [1.000] -52.6401 [1.000] +[kpt 1 0 1] -52.6399 [1.000] -52.6258 [1.000] -52.6257 [1.000] -52.5536 [1.000] -52.5499 [1.000] +[kpt 1 0 2] -45.4596 [1.000] -45.4557 [1.000] -45.4395 [1.000] -45.4378 [1.000] -45.4154 [1.000] +[kpt 1 0 3] -45.4096 [1.000] -3.5089 [1.000] -3.0223 [1.000] -2.9488 [1.000] -1.8358 [1.000] +[kpt 1 0 4] 5.7700 [1.000] 5.8151 [1.000] 5.9243 [1.000] 6.0161 [1.000] 6.0168 [1.000] +[kpt 1 0 5] 6.7414 [1.000] 6.7415 [1.000] 6.7858 [1.000] 7.3523 [1.000] 8.2155 [1.000] +[kpt 1 0 6] 9.3606 [1.000] 9.3617 [1.000] 10.0339 [1.000] 10.8192 [1.000] 11.3732 [1.000] +[kpt 1 0 7] 11.3759 [1.000] 11.4118 [1.000] 11.4144 [1.000] 11.8961 [1.000] 12.0277 [1.000] +[kpt 1 0 8] 12.3604 [1.000] 12.9458 [1.000] 12.9474 [1.000] 13.0141 [1.000] 13.0195 [1.000] +[kpt 1 0 9] 13.5922 [1.000] 13.5994 [1.000] 14.0482 [1.000] 17.5108 [0.000] 18.1821 [0.000] +[kpt 1 0 10] 18.3107 [0.000] 18.7446 [0.000] 20.6844 [0.000] 21.9878 [0.000] 23.1295 [0.000] +[kpt 1 0 11] 24.9563 [0.000] @@ -517,33 +583,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.500000 0 ------------- SPIN UP --------------- -[kpt 2 0 0] -91.9606 [1.000] -91.9603 [1.000] -84.3413 [1.000] -84.3409 [1.000] -52.6152 [1.000] -[kpt 2 0 1] -52.6142 [1.000] -52.5954 [1.000] -52.5947 [1.000] -52.5477 [1.000] -52.5466 [1.000] -[kpt 2 0 2] -45.4486 [1.000] -45.4441 [1.000] -45.4400 [1.000] -45.4349 [1.000] -45.4181 [1.000] -[kpt 2 0 3] -45.4180 [1.000] -3.2388 [1.000] -3.2351 [1.000] -2.4416 [1.000] -2.4405 [1.000] -[kpt 2 0 4] 5.7995 [1.000] 5.8053 [1.000] 6.2614 [1.000] 6.2710 [1.000] 6.3363 [1.000] -[kpt 2 0 5] 6.3406 [1.000] 6.5307 [1.000] 6.5321 [1.000] 7.5606 [1.000] 7.5652 [1.000] -[kpt 2 0 6] 10.1896 [1.000] 10.1986 [1.000] 10.4454 [1.000] 10.4553 [1.000] 10.4925 [1.000] -[kpt 2 0 7] 10.5059 [1.000] 12.1229 [1.000] 12.1342 [1.000] 12.2083 [1.000] 12.2135 [1.000] -[kpt 2 0 8] 12.3103 [1.000] 12.3281 [1.000] 12.3415 [1.000] 12.3479 [1.000] 13.4286 [1.000] -[kpt 2 0 9] 13.4370 [1.000] 14.0411 [1.000] 14.0507 [1.000] 18.0190 [0.000] 18.0224 [0.000] -[kpt 2 0 10] 18.3962 [0.000] 18.3991 [0.000] 21.1681 [0.000] 21.1927 [0.000] 24.2212 [0.000] -[kpt 2 0 11] 24.2246 [0.000] +[kpt 2 0 0] -91.8858 [1.000] -91.8847 [1.000] -84.4115 [1.000] -84.4115 [1.000] -52.5560 [1.000] +[kpt 2 0 1] -52.5538 [1.000] -52.5371 [1.000] -52.5340 [1.000] -52.4877 [1.000] -52.4858 [1.000] +[kpt 2 0 2] -45.5024 [1.000] -45.4976 [1.000] -45.4941 [1.000] -45.4893 [1.000] -45.4705 [1.000] +[kpt 2 0 3] -45.4703 [1.000] -3.3479 [1.000] -3.3446 [1.000] -2.5634 [1.000] -2.5628 [1.000] +[kpt 2 0 4] 5.8088 [1.000] 5.8157 [1.000] 6.2723 [1.000] 6.2821 [1.000] 6.3466 [1.000] +[kpt 2 0 5] 6.3521 [1.000] 6.5516 [1.000] 6.5538 [1.000] 7.5864 [1.000] 7.5900 [1.000] +[kpt 2 0 6] 10.1203 [1.000] 10.1344 [1.000] 10.3755 [1.000] 10.3848 [1.000] 10.4093 [1.000] +[kpt 2 0 7] 10.4247 [1.000] 12.0508 [1.000] 12.0618 [1.000] 12.1951 [1.000] 12.2007 [1.000] +[kpt 2 0 8] 12.2174 [1.000] 12.2283 [1.000] 12.2348 [1.000] 12.2363 [1.000] 13.3581 [1.000] +[kpt 2 0 9] 13.3701 [1.000] 13.9914 [1.000] 13.9996 [1.000] 18.0006 [0.000] 18.0042 [0.000] +[kpt 2 0 10] 18.3699 [0.000] 18.3729 [0.000] 21.0819 [0.000] 21.1056 [0.000] 24.1876 [0.000] +[kpt 2 0 11] 24.1895 [0.000] ------------ SPIN DOWN -------------- -[kpt 2 0 0] -91.9610 [1.000] -91.9609 [1.000] -84.3409 [1.000] -84.3403 [1.000] -52.6166 [1.000] -[kpt 2 0 1] -52.6144 [1.000] -52.5971 [1.000] -52.5951 [1.000] -52.5453 [1.000] -52.5451 [1.000] -[kpt 2 0 2] -45.4486 [1.000] -45.4446 [1.000] -45.4400 [1.000] -45.4355 [1.000] -45.4139 [1.000] -[kpt 2 0 3] -45.4132 [1.000] -3.2390 [1.000] -3.2353 [1.000] -2.4414 [1.000] -2.4412 [1.000] -[kpt 2 0 4] 5.7995 [1.000] 5.8029 [1.000] 6.2610 [1.000] 6.2701 [1.000] 6.3366 [1.000] -[kpt 2 0 5] 6.3417 [1.000] 6.5313 [1.000] 6.5331 [1.000] 7.5571 [1.000] 7.5604 [1.000] -[kpt 2 0 6] 10.1950 [1.000] 10.2018 [1.000] 10.4443 [1.000] 10.4549 [1.000] 10.4921 [1.000] -[kpt 2 0 7] 10.5056 [1.000] 12.1206 [1.000] 12.1318 [1.000] 12.2135 [1.000] 12.2171 [1.000] -[kpt 2 0 8] 12.3054 [1.000] 12.3206 [1.000] 12.3415 [1.000] 12.3483 [1.000] 13.4378 [1.000] -[kpt 2 0 9] 13.4445 [1.000] 14.0384 [1.000] 14.0518 [1.000] 18.0160 [0.000] 18.0195 [0.000] -[kpt 2 0 10] 18.3950 [0.000] 18.3974 [0.000] 21.1682 [0.000] 21.1927 [0.000] 24.2209 [0.000] -[kpt 2 0 11] 24.2247 [0.000] +[kpt 2 0 0] -91.8872 [1.000] -91.8871 [1.000] -84.4138 [1.000] -84.4108 [1.000] -52.5581 [1.000] +[kpt 2 0 1] -52.5558 [1.000] -52.5397 [1.000] -52.5376 [1.000] -52.4870 [1.000] -52.4868 [1.000] +[kpt 2 0 2] -45.5064 [1.000] -45.4992 [1.000] -45.4981 [1.000] -45.4901 [1.000] -45.4733 [1.000] +[kpt 2 0 3] -45.4666 [1.000] -3.3480 [1.000] -3.3441 [1.000] -2.5641 [1.000] -2.5624 [1.000] +[kpt 2 0 4] 5.8099 [1.000] 5.8147 [1.000] 6.2715 [1.000] 6.2811 [1.000] 6.3472 [1.000] +[kpt 2 0 5] 6.3524 [1.000] 6.5514 [1.000] 6.5537 [1.000] 7.5813 [1.000] 7.5853 [1.000] +[kpt 2 0 6] 10.1206 [1.000] 10.1301 [1.000] 10.3713 [1.000] 10.3821 [1.000] 10.4051 [1.000] +[kpt 2 0 7] 10.4227 [1.000] 12.0497 [1.000] 12.0617 [1.000] 12.1960 [1.000] 12.2040 [1.000] +[kpt 2 0 8] 12.2143 [1.000] 12.2322 [1.000] 12.2337 [1.000] 12.2381 [1.000] 13.3669 [1.000] +[kpt 2 0 9] 13.3737 [1.000] 13.9873 [1.000] 13.9991 [1.000] 17.9969 [0.000] 17.9995 [0.000] +[kpt 2 0 10] 18.3679 [0.000] 18.3687 [0.000] 21.0824 [0.000] 21.1063 [0.000] 24.1846 [0.000] +[kpt 2 0 11] 24.1862 [0.000] @@ -553,33 +619,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.500000 0 ------------- SPIN UP --------------- -[kpt 3 0 0] -91.9397 [1.000] -91.9390 [1.000] -84.3305 [1.000] -84.3299 [1.000] -52.5914 [1.000] -[kpt 3 0 1] -52.5906 [1.000] -52.5779 [1.000] -52.5772 [1.000] -52.5099 [1.000] -52.5084 [1.000] -[kpt 3 0 2] -45.4336 [1.000] -45.4304 [1.000] -45.4291 [1.000] -45.4252 [1.000] -45.3989 [1.000] -[kpt 3 0 3] -45.3984 [1.000] -2.8618 [1.000] -2.8584 [1.000] -2.3493 [1.000] -2.3474 [1.000] -[kpt 3 0 4] 5.5991 [1.000] 5.6032 [1.000] 5.9895 [1.000] 5.9940 [1.000] 6.0131 [1.000] -[kpt 3 0 5] 6.0135 [1.000] 6.2713 [1.000] 6.2800 [1.000] 6.3810 [1.000] 6.3817 [1.000] -[kpt 3 0 6] 9.6634 [1.000] 9.6773 [1.000] 10.4702 [1.000] 10.4765 [1.000] 10.8384 [1.000] -[kpt 3 0 7] 10.8408 [1.000] 11.3529 [1.000] 11.3726 [1.000] 11.7671 [1.000] 11.7712 [1.000] -[kpt 3 0 8] 13.3706 [1.000] 13.3800 [1.000] 13.4415 [1.000] 13.4467 [1.000] 14.0562 [1.000] -[kpt 3 0 9] 14.0673 [1.000] 14.7378 [1.000] 14.7401 [1.000] 18.1003 [0.000] 18.1042 [0.000] -[kpt 3 0 10] 19.7473 [0.000] 19.7480 [0.000] 23.0549 [0.000] 23.0718 [0.000] 24.2513 [0.000] -[kpt 3 0 11] 24.2638 [0.000] +[kpt 3 0 0] -91.9381 [1.000] -91.9379 [1.000] -84.3287 [1.000] -84.3284 [1.000] -52.5913 [1.000] +[kpt 3 0 1] -52.5899 [1.000] -52.5775 [1.000] -52.5753 [1.000] -52.5083 [1.000] -52.5072 [1.000] +[kpt 3 0 2] -45.4305 [1.000] -45.4270 [1.000] -45.4256 [1.000] -45.4220 [1.000] -45.3956 [1.000] +[kpt 3 0 3] -45.3949 [1.000] -2.8658 [1.000] -2.8624 [1.000] -2.3526 [1.000] -2.3492 [1.000] +[kpt 3 0 4] 5.5993 [1.000] 5.6048 [1.000] 5.9905 [1.000] 5.9957 [1.000] 6.0132 [1.000] +[kpt 3 0 5] 6.0149 [1.000] 6.2707 [1.000] 6.2795 [1.000] 6.3809 [1.000] 6.3820 [1.000] +[kpt 3 0 6] 9.6655 [1.000] 9.6792 [1.000] 10.4682 [1.000] 10.4750 [1.000] 10.8327 [1.000] +[kpt 3 0 7] 10.8368 [1.000] 11.3487 [1.000] 11.3699 [1.000] 11.7626 [1.000] 11.7650 [1.000] +[kpt 3 0 8] 13.3605 [1.000] 13.3704 [1.000] 13.4382 [1.000] 13.4445 [1.000] 14.0524 [1.000] +[kpt 3 0 9] 14.0624 [1.000] 14.7327 [1.000] 14.7350 [1.000] 18.0998 [0.000] 18.1037 [0.000] +[kpt 3 0 10] 19.7474 [0.000] 19.7488 [0.000] 23.0476 [0.000] 23.0640 [0.000] 24.2455 [0.000] +[kpt 3 0 11] 24.2572 [0.000] ------------ SPIN DOWN -------------- -[kpt 3 0 0] -91.9400 [1.000] -91.9399 [1.000] -84.3301 [1.000] -84.3294 [1.000] -52.5929 [1.000] -[kpt 3 0 1] -52.5909 [1.000] -52.5796 [1.000] -52.5776 [1.000] -52.5077 [1.000] -52.5077 [1.000] -[kpt 3 0 2] -45.4336 [1.000] -45.4306 [1.000] -45.4296 [1.000] -45.4259 [1.000] -45.3944 [1.000] -[kpt 3 0 3] -45.3936 [1.000] -2.8626 [1.000] -2.8589 [1.000] -2.3481 [1.000] -2.3472 [1.000] -[kpt 3 0 4] 5.5966 [1.000] 5.5995 [1.000] 5.9888 [1.000] 5.9914 [1.000] 6.0137 [1.000] -[kpt 3 0 5] 6.0147 [1.000] 6.2708 [1.000] 6.2792 [1.000] 6.3816 [1.000] 6.3827 [1.000] -[kpt 3 0 6] 9.6633 [1.000] 9.6766 [1.000] 10.4700 [1.000] 10.4766 [1.000] 10.8375 [1.000] -[kpt 3 0 7] 10.8415 [1.000] 11.3534 [1.000] 11.3734 [1.000] 11.7628 [1.000] 11.7672 [1.000] -[kpt 3 0 8] 13.3748 [1.000] 13.3829 [1.000] 13.4457 [1.000] 13.4505 [1.000] 14.0538 [1.000] -[kpt 3 0 9] 14.0683 [1.000] 14.7360 [1.000] 14.7381 [1.000] 18.0987 [0.000] 18.1035 [0.000] -[kpt 3 0 10] 19.7472 [0.000] 19.7478 [0.000] 23.0575 [0.000] 23.0743 [0.000] 24.2488 [0.000] -[kpt 3 0 11] 24.2613 [0.000] +[kpt 3 0 0] -91.9391 [1.000] -91.9390 [1.000] -84.3309 [1.000] -84.3282 [1.000] -52.5927 [1.000] +[kpt 3 0 1] -52.5907 [1.000] -52.5791 [1.000] -52.5774 [1.000] -52.5078 [1.000] -52.5077 [1.000] +[kpt 3 0 2] -45.4355 [1.000] -45.4301 [1.000] -45.4264 [1.000] -45.4229 [1.000] -45.3976 [1.000] +[kpt 3 0 3] -45.3915 [1.000] -2.8654 [1.000] -2.8607 [1.000] -2.3525 [1.000] -2.3518 [1.000] +[kpt 3 0 4] 5.5983 [1.000] 5.6019 [1.000] 5.9900 [1.000] 5.9930 [1.000] 6.0153 [1.000] +[kpt 3 0 5] 6.0157 [1.000] 6.2703 [1.000] 6.2791 [1.000] 6.3812 [1.000] 6.3824 [1.000] +[kpt 3 0 6] 9.6612 [1.000] 9.6777 [1.000] 10.4683 [1.000] 10.4753 [1.000] 10.8325 [1.000] +[kpt 3 0 7] 10.8366 [1.000] 11.3445 [1.000] 11.3670 [1.000] 11.7566 [1.000] 11.7618 [1.000] +[kpt 3 0 8] 13.3721 [1.000] 13.3730 [1.000] 13.4425 [1.000] 13.4468 [1.000] 14.0491 [1.000] +[kpt 3 0 9] 14.0619 [1.000] 14.7289 [1.000] 14.7346 [1.000] 18.0974 [0.000] 18.1016 [0.000] +[kpt 3 0 10] 19.7457 [0.000] 19.7476 [0.000] 23.0496 [0.000] 23.0658 [0.000] 24.2418 [0.000] +[kpt 3 0 11] 24.2531 [0.000] @@ -589,33 +655,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.500000 0.500000 0 ------------- SPIN UP --------------- -[kpt 4 0 0] -92.0047 [1.000] -92.0043 [1.000] -84.3017 [1.000] -84.3016 [1.000] -52.6498 [1.000] -[kpt 4 0 1] -52.6496 [1.000] -52.6342 [1.000] -52.6340 [1.000] -52.5768 [1.000] -52.5759 [1.000] -[kpt 4 0 2] -45.4204 [1.000] -45.4160 [1.000] -45.3998 [1.000] -45.3953 [1.000] -45.3904 [1.000] -[kpt 4 0 3] -45.3903 [1.000] -2.6633 [1.000] -2.6624 [1.000] -2.4048 [1.000] -2.4045 [1.000] -[kpt 4 0 4] 5.1801 [1.000] 5.1828 [1.000] 5.5211 [1.000] 5.5269 [1.000] 5.9123 [1.000] -[kpt 4 0 5] 5.9124 [1.000] 6.9378 [1.000] 6.9378 [1.000] 7.3514 [1.000] 7.3541 [1.000] -[kpt 4 0 6] 8.7777 [1.000] 8.7801 [1.000] 9.8211 [1.000] 9.8233 [1.000] 10.9367 [1.000] -[kpt 4 0 7] 10.9376 [1.000] 11.7898 [1.000] 11.7905 [1.000] 12.4869 [1.000] 12.4969 [1.000] -[kpt 4 0 8] 12.5072 [1.000] 12.5154 [1.000] 13.7936 [1.000] 13.7982 [1.000] 14.4456 [1.000] -[kpt 4 0 9] 14.4483 [1.000] 14.7531 [1.000] 14.7583 [1.000] 17.9859 [0.000] 17.9872 [0.000] -[kpt 4 0 10] 19.6621 [0.000] 19.6631 [0.000] 23.1191 [0.000] 23.1241 [0.000] 24.2947 [0.000] -[kpt 4 0 11] 24.2951 [0.000] +[kpt 4 0 0] -91.8865 [1.000] -91.8861 [1.000] -84.3595 [1.000] -84.3588 [1.000] -52.5424 [1.000] +[kpt 4 0 1] -52.5417 [1.000] -52.5251 [1.000] -52.5239 [1.000] -52.4715 [1.000] -52.4703 [1.000] +[kpt 4 0 2] -45.4549 [1.000] -45.4503 [1.000] -45.4342 [1.000] -45.4297 [1.000] -45.4262 [1.000] +[kpt 4 0 3] -45.4260 [1.000] -2.7808 [1.000] -2.7789 [1.000] -2.5448 [1.000] -2.5435 [1.000] +[kpt 4 0 4] 5.1986 [1.000] 5.2015 [1.000] 5.5623 [1.000] 5.5688 [1.000] 5.9488 [1.000] +[kpt 4 0 5] 5.9490 [1.000] 6.9944 [1.000] 6.9955 [1.000] 7.4123 [1.000] 7.4152 [1.000] +[kpt 4 0 6] 8.7288 [1.000] 8.7299 [1.000] 9.7632 [1.000] 9.7733 [1.000] 10.8869 [1.000] +[kpt 4 0 7] 10.8909 [1.000] 11.7007 [1.000] 11.7037 [1.000] 12.3852 [1.000] 12.3871 [1.000] +[kpt 4 0 8] 12.5096 [1.000] 12.5142 [1.000] 13.7323 [1.000] 13.7445 [1.000] 14.4425 [1.000] +[kpt 4 0 9] 14.4437 [1.000] 14.6296 [1.000] 14.6332 [1.000] 17.9691 [0.000] 17.9696 [0.000] +[kpt 4 0 10] 19.6238 [0.000] 19.6241 [0.000] 23.0164 [0.000] 23.0231 [0.000] 24.2133 [0.000] +[kpt 4 0 11] 24.2232 [0.000] ------------ SPIN DOWN -------------- -[kpt 4 0 0] -92.0050 [1.000] -92.0049 [1.000] -84.3019 [1.000] -84.3017 [1.000] -52.6513 [1.000] -[kpt 4 0 1] -52.6495 [1.000] -52.6357 [1.000] -52.6339 [1.000] -52.5746 [1.000] -52.5746 [1.000] -[kpt 4 0 2] -45.4190 [1.000] -45.4190 [1.000] -45.3981 [1.000] -45.3980 [1.000] -45.3871 [1.000] -[kpt 4 0 3] -45.3860 [1.000] -2.6626 [1.000] -2.6625 [1.000] -2.4059 [1.000] -2.4050 [1.000] -[kpt 4 0 4] 5.1798 [1.000] 5.1817 [1.000] 5.5235 [1.000] 5.5236 [1.000] 5.9121 [1.000] -[kpt 4 0 5] 5.9127 [1.000] 6.9383 [1.000] 6.9400 [1.000] 7.3497 [1.000] 7.3500 [1.000] -[kpt 4 0 6] 8.7764 [1.000] 8.7802 [1.000] 9.8250 [1.000] 9.8269 [1.000] 10.9312 [1.000] -[kpt 4 0 7] 10.9322 [1.000] 11.7858 [1.000] 11.7936 [1.000] 12.4843 [1.000] 12.4902 [1.000] -[kpt 4 0 8] 12.5108 [1.000] 12.5145 [1.000] 13.8052 [1.000] 13.8063 [1.000] 14.4462 [1.000] -[kpt 4 0 9] 14.4489 [1.000] 14.7548 [1.000] 14.7571 [1.000] 17.9633 [0.000] 17.9698 [0.000] -[kpt 4 0 10] 19.6616 [0.000] 19.6629 [0.000] 23.1216 [0.000] 23.1232 [0.000] 24.2925 [0.000] -[kpt 4 0 11] 24.2971 [0.000] +[kpt 4 0 0] -91.8878 [1.000] -91.8876 [1.000] -84.3621 [1.000] -84.3595 [1.000] -52.5449 [1.000] +[kpt 4 0 1] -52.5427 [1.000] -52.5276 [1.000] -52.5256 [1.000] -52.4708 [1.000] -52.4708 [1.000] +[kpt 4 0 2] -45.4592 [1.000] -45.4545 [1.000] -45.4358 [1.000] -45.4330 [1.000] -45.4285 [1.000] +[kpt 4 0 3] -45.4230 [1.000] -2.7812 [1.000] -2.7804 [1.000] -2.5447 [1.000] -2.5419 [1.000] +[kpt 4 0 4] 5.2003 [1.000] 5.2009 [1.000] 5.5653 [1.000] 5.5667 [1.000] 5.9494 [1.000] +[kpt 4 0 5] 5.9498 [1.000] 6.9947 [1.000] 6.9966 [1.000] 7.4098 [1.000] 7.4104 [1.000] +[kpt 4 0 6] 8.7222 [1.000] 8.7282 [1.000] 9.7608 [1.000] 9.7657 [1.000] 10.8847 [1.000] +[kpt 4 0 7] 10.8868 [1.000] 11.6946 [1.000] 11.7022 [1.000] 12.3805 [1.000] 12.3906 [1.000] +[kpt 4 0 8] 12.5132 [1.000] 12.5146 [1.000] 13.7443 [1.000] 13.7456 [1.000] 14.4353 [1.000] +[kpt 4 0 9] 14.4421 [1.000] 14.6339 [1.000] 14.6379 [1.000] 17.9436 [0.000] 17.9593 [0.000] +[kpt 4 0 10] 19.6197 [0.000] 19.6228 [0.000] 23.0201 [0.000] 23.0273 [0.000] 24.2098 [0.000] +[kpt 4 0 11] 24.2144 [0.000] @@ -625,137 +691,159 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.500000 0.500000 0 ------------- SPIN UP --------------- -[kpt 5 0 0] -91.9984 [1.000] -91.9980 [1.000] -84.2996 [1.000] -84.2995 [1.000] -52.6395 [1.000] -[kpt 5 0 1] -52.6394 [1.000] -52.6241 [1.000] -52.6240 [1.000] -52.5571 [1.000] -52.5561 [1.000] -[kpt 5 0 2] -45.4202 [1.000] -45.4158 [1.000] -45.3989 [1.000] -45.3945 [1.000] -45.3754 [1.000] -[kpt 5 0 3] -45.3753 [1.000] -2.2167 [1.000] -2.2163 [1.000] -2.0906 [1.000] -2.0896 [1.000] -[kpt 5 0 4] 5.0449 [1.000] 5.0453 [1.000] 5.0453 [1.000] 5.0471 [1.000] 5.4680 [1.000] -[kpt 5 0 5] 5.4733 [1.000] 5.7057 [1.000] 5.7071 [1.000] 6.8464 [1.000] 6.8468 [1.000] -[kpt 5 0 6] 8.4497 [1.000] 8.4540 [1.000] 9.6360 [1.000] 9.6370 [1.000] 11.8220 [1.000] -[kpt 5 0 7] 11.8226 [1.000] 12.1032 [1.000] 12.1036 [1.000] 12.5577 [1.000] 12.5592 [1.000] -[kpt 5 0 8] 13.3952 [1.000] 13.3988 [1.000] 14.2102 [1.000] 14.2103 [1.000] 14.9675 [1.000] -[kpt 5 0 9] 14.9716 [1.000] 14.9832 [1.000] 14.9849 [1.000] 19.6720 [0.000] 19.6731 [0.000] -[kpt 5 0 10] 19.8199 [0.000] 19.8206 [0.000] 25.1807 [0.000] 25.1849 [0.000] 26.3674 [0.000] -[kpt 5 0 11] 26.3678 [0.000] +[kpt 5 0 0] -91.8323 [1.000] -91.8320 [1.000] -84.3879 [1.000] -84.3874 [1.000] -52.4867 [1.000] +[kpt 5 0 1] -52.4862 [1.000] -52.4698 [1.000] -52.4688 [1.000] -52.4167 [1.000] -52.4158 [1.000] +[kpt 5 0 2] -45.4700 [1.000] -45.4654 [1.000] -45.4487 [1.000] -45.4442 [1.000] -45.4420 [1.000] +[kpt 5 0 3] -45.4418 [1.000] -2.4313 [1.000] -2.4293 [1.000] -2.2893 [1.000] -2.2831 [1.000] +[kpt 5 0 4] 5.0627 [1.000] 5.0636 [1.000] 5.0653 [1.000] 5.0662 [1.000] 5.5242 [1.000] +[kpt 5 0 5] 5.5305 [1.000] 5.7309 [1.000] 5.7320 [1.000] 6.9111 [1.000] 6.9116 [1.000] +[kpt 5 0 6] 8.4634 [1.000] 8.4674 [1.000] 9.6097 [1.000] 9.6114 [1.000] 11.7029 [1.000] +[kpt 5 0 7] 11.7038 [1.000] 11.9826 [1.000] 11.9866 [1.000] 12.5544 [1.000] 12.5550 [1.000] +[kpt 5 0 8] 13.3617 [1.000] 13.3675 [1.000] 14.1956 [1.000] 14.1972 [1.000] 14.8029 [1.000] +[kpt 5 0 9] 14.8082 [1.000] 14.8178 [1.000] 14.8251 [1.000] 19.6148 [0.000] 19.6154 [0.000] +[kpt 5 0 10] 19.7488 [0.000] 19.7492 [0.000] 25.0343 [0.000] 25.0431 [0.000] 26.2572 [0.000] +[kpt 5 0 11] 26.2634 [0.000] ------------ SPIN DOWN -------------- -[kpt 5 0 0] -91.9987 [1.000] -91.9986 [1.000] -84.2995 [1.000] -84.2993 [1.000] -52.6410 [1.000] -[kpt 5 0 1] -52.6392 [1.000] -52.6256 [1.000] -52.6238 [1.000] -52.5551 [1.000] -52.5551 [1.000] -[kpt 5 0 2] -45.4187 [1.000] -45.4186 [1.000] -45.3971 [1.000] -45.3970 [1.000] -45.3717 [1.000] -[kpt 5 0 3] -45.3707 [1.000] -2.2175 [1.000] -2.2164 [1.000] -2.0897 [1.000] -2.0894 [1.000] -[kpt 5 0 4] 5.0443 [1.000] 5.0454 [1.000] 5.0456 [1.000] 5.0459 [1.000] 5.4701 [1.000] -[kpt 5 0 5] 5.4702 [1.000] 5.7032 [1.000] 5.7037 [1.000] 6.8472 [1.000] 6.8490 [1.000] -[kpt 5 0 6] 8.4500 [1.000] 8.4519 [1.000] 9.6383 [1.000] 9.6391 [1.000] 11.8165 [1.000] -[kpt 5 0 7] 11.8174 [1.000] 12.1005 [1.000] 12.1075 [1.000] 12.5583 [1.000] 12.5593 [1.000] -[kpt 5 0 8] 13.3978 [1.000] 13.3984 [1.000] 14.2054 [1.000] 14.2120 [1.000] 14.9698 [1.000] -[kpt 5 0 9] 14.9735 [1.000] 14.9831 [1.000] 14.9847 [1.000] 19.6715 [0.000] 19.6729 [0.000] -[kpt 5 0 10] 19.8204 [0.000] 19.8211 [0.000] 25.1844 [0.000] 25.1853 [0.000] 26.3640 [0.000] -[kpt 5 0 11] 26.3675 [0.000] +[kpt 5 0 0] -91.8338 [1.000] -91.8337 [1.000] -84.3913 [1.000] -84.3877 [1.000] -52.4893 [1.000] +[kpt 5 0 1] -52.4874 [1.000] -52.4724 [1.000] -52.4706 [1.000] -52.4163 [1.000] -52.4163 [1.000] +[kpt 5 0 2] -45.4752 [1.000] -45.4698 [1.000] -45.4510 [1.000] -45.4478 [1.000] -45.4451 [1.000] +[kpt 5 0 3] -45.4387 [1.000] -2.4309 [1.000] -2.4247 [1.000] -2.2894 [1.000] -2.2878 [1.000] +[kpt 5 0 4] 5.0632 [1.000] 5.0639 [1.000] 5.0653 [1.000] 5.0662 [1.000] 5.5269 [1.000] +[kpt 5 0 5] 5.5283 [1.000] 5.7273 [1.000] 5.7280 [1.000] 6.9115 [1.000] 6.9135 [1.000] +[kpt 5 0 6] 8.4631 [1.000] 8.4636 [1.000] 9.6086 [1.000] 9.6105 [1.000] 11.6968 [1.000] +[kpt 5 0 7] 11.7027 [1.000] 11.9786 [1.000] 11.9849 [1.000] 12.5492 [1.000] 12.5537 [1.000] +[kpt 5 0 8] 13.3634 [1.000] 13.3651 [1.000] 14.1883 [1.000] 14.1972 [1.000] 14.8102 [1.000] +[kpt 5 0 9] 14.8155 [1.000] 14.8195 [1.000] 14.8235 [1.000] 19.6104 [0.000] 19.6133 [0.000] +[kpt 5 0 10] 19.7468 [0.000] 19.7474 [0.000] 25.0390 [0.000] 25.0439 [0.000] 26.2523 [0.000] +[kpt 5 0 11] 26.2569 [0.000] Total charge in supercell = 96.00000000 - quench: [md: 0/100 scf: 0/100 step time: 1.22 scf time: 1.80 secs RMS[dV]: 3.64e-02 RMS[+U_occ]: 1.48e-02] + quench: [md: 0/100 scf: 0/100 step time: 2.53 scf time: 2.90 secs RMS[dV]: 3.64e-02 RMS[+U_occ]: 2.07e-02] + + +average potential = 2.36e-15 +Diagonalization using lapack for step=1 count=7 -average potential = -1.98e-15 -Diagonalization using lapack for step=1 count=3 +Diagonalization using lapack for step=1 count=8 -FERMI ENERGY = 16.18213051 eV -@@ EIGENVALUE SUM = -48.969481 Ha +Diagonalization using lapack for step=1 count=9 + + +FERMI ENERGY = 16.11291367 eV +@@ EIGENVALUE SUM = -49.025415 Ha @@ ION_ION = -478.596300 Ha -@@ ELECTROSTATIC = -176.715373 Ha -@@ VXC = -97.335573 Ha -@@ EXC = -74.011802 Ha -@@ HUBBARD ENERGY = 0.168441 Ha -@@ TOTAL ENERGY = -677.142010 Ha -@@ estimated error = 3.28e-01 Ha -@@ TOTAL MAGNETIZATION = -0.00000000 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 22.53565839 Bohr mag/cell +@@ ELECTROSTATIC = -176.696915 Ha +@@ VXC = -97.336575 Ha +@@ EXC = -74.012544 Ha +@@ HUBBARD ENERGY = 0.166718 Ha +@@ TOTAL ENERGY = -677.182437 Ha +@@ estimated error = 3.37e-01 Ha +@@ TOTAL MAGNETIZATION = 0.00000000 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 22.53789964 Bohr mag/cell Charge density mixing: Linear with a constant of 0.25 - quench: [md: 0/100 scf: 1/100 step time: 1.19 scf time: 2.99 secs RMS[dV]: 6.15e-02 RMS[+U_occ]: 8.60e-03] + quench: [md: 0/100 scf: 1/100 step time: 2.71 scf time: 5.61 secs RMS[dV]: 6.25e-02 RMS[+U_occ]: 1.25e-02] + + +average potential = 3.31e-15 +Diagonalization using lapack for step=2 count=10 -average potential = -2.12e-15 -Diagonalization using lapack for step=2 count=4 +Diagonalization using lapack for step=2 count=11 -FERMI ENERGY = 16.29320865 eV -@@ EIGENVALUE SUM = -48.579724 Ha +Diagonalization using lapack for step=2 count=12 + + +FERMI ENERGY = 16.24785931 eV +@@ EIGENVALUE SUM = -48.668680 Ha @@ ION_ION = -478.596300 Ha -@@ ELECTROSTATIC = -177.438952 Ha -@@ VXC = -97.084185 Ha -@@ EXC = -73.834357 Ha -@@ HUBBARD ENERGY = 0.174635 Ha -@@ TOTAL ENERGY = -677.501794 Ha -@@ estimated error = 5.26e-02 Ha -@@ TOTAL MAGNETIZATION = 0.00001644 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 18.78493534 Bohr mag/cell +@@ ELECTROSTATIC = -177.392593 Ha +@@ VXC = -97.083610 Ha +@@ EXC = -73.833888 Ha +@@ HUBBARD ENERGY = 0.173726 Ha +@@ TOTAL ENERGY = -677.546122 Ha +@@ estimated error = 5.30e-02 Ha +@@ TOTAL MAGNETIZATION = 0.00000351 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 18.79043967 Bohr mag/cell Charge density mixing: Linear with a constant of 0.25 - quench: [md: 0/100 scf: 2/100 step time: 1.28 scf time: 4.27 secs RMS[dV]: 2.04e-02 RMS[+U_occ]: 1.44e-03] + quench: [md: 0/100 scf: 2/100 step time: 2.39 scf time: 8.00 secs RMS[dV]: 2.05e-02 RMS[+U_occ]: 2.31e-03] + + +average potential = -5.16e-16 +Diagonalization using lapack for step=3 count=13 -average potential = -6.47e-15 -Diagonalization using lapack for step=3 count=5 +Diagonalization using lapack for step=3 count=14 -FERMI ENERGY = 16.14715497 eV -@@ EIGENVALUE SUM = -48.284369 Ha +Diagonalization using lapack for step=3 count=15 + + +FERMI ENERGY = 16.29076282 eV +@@ EIGENVALUE SUM = -48.382614 Ha @@ ION_ION = -478.596300 Ha -@@ ELECTROSTATIC = -177.862182 Ha -@@ VXC = -96.878715 Ha -@@ EXC = -73.686810 Ha -@@ HUBBARD ENERGY = 0.176262 Ha -@@ TOTAL ENERGY = -677.684974 Ha -@@ estimated error = 2.83e-02 Ha -@@ TOTAL MAGNETIZATION = 0.00001233 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 15.97065998 Bohr mag/cell +@@ ELECTROSTATIC = -177.807951 Ha +@@ VXC = -96.875687 Ha +@@ EXC = -73.684485 Ha +@@ HUBBARD ENERGY = 0.176123 Ha +@@ TOTAL ENERGY = -677.730784 Ha +@@ estimated error = 2.84e-02 Ha +@@ TOTAL MAGNETIZATION = 0.00000263 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 15.97717345 Bohr mag/cell Charge density mixing: Linear with a constant of 0.25 - quench: [md: 0/100 scf: 3/100 step time: 1.16 scf time: 5.43 secs RMS[dV]: 1.39e-02 RMS[+U_occ]: 2.37e-04] + quench: [md: 0/100 scf: 3/100 step time: 2.66 scf time: 10.66 secs RMS[dV]: 1.40e-02 RMS[+U_occ]: 6.08e-04] -average potential = 2.63e-15 +average potential = -1.92e-15 +Davidson converged in 4 steps +Davidson converged in 4 steps Davidson converged in 4 steps -FERMI ENERGY = 16.27447245 eV -@@ EIGENVALUE SUM = -48.075400 Ha +FERMI ENERGY = 16.26140833 eV +@@ EIGENVALUE SUM = -48.121674 Ha @@ ION_ION = -478.596300 Ha -@@ ELECTROSTATIC = -178.034144 Ha -@@ VXC = -96.702136 Ha -@@ EXC = -73.558230 Ha -@@ HUBBARD ENERGY = 0.173505 Ha -@@ TOTAL ENERGY = -677.697167 Ha -@@ estimated error = 2.88e-02 Ha -@@ TOTAL MAGNETIZATION = 0.00000925 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 13.86209325 Bohr mag/cell +@@ ELECTROSTATIC = -177.987039 Ha +@@ VXC = -96.697202 Ha +@@ EXC = -73.554467 Ha +@@ HUBBARD ENERGY = 0.173885 Ha +@@ TOTAL ENERGY = -677.697952 Ha +@@ estimated error = 3.06e-02 Ha +@@ TOTAL MAGNETIZATION = -0.00057865 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 13.86835686 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 4/100 step time: 1.64 scf time: 7.07 secs RMS[dV]: 1.55e-02 RMS[+U_occ]: 1.85e-03] + quench: [md: 0/100 scf: 4/100 step time: 3.00 scf time: 13.66 secs RMS[dV]: 1.62e-02 RMS[+U_occ]: 2.34e-03] -average potential = 1.22e-16 -Davidson converged in 3 steps +average potential = -4.45e-16 +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps -FERMI ENERGY = 15.31175828 eV -@@ EIGENVALUE SUM = -48.874495 Ha +FERMI ENERGY = 15.53633080 eV +@@ EIGENVALUE SUM = -48.472131 Ha @@ ION_ION = -478.596300 Ha -@@ ELECTROSTATIC = -177.083149 Ha -@@ VXC = -96.029440 Ha -@@ EXC = -73.055451 Ha -@@ HUBBARD ENERGY = 0.144519 Ha -@@ TOTAL ENERGY = -677.730930 Ha -@@ estimated error = 1.73e-01 Ha -@@ TOTAL MAGNETIZATION = 0.00203786 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 10.74422766 Bohr mag/cell +@@ ELECTROSTATIC = -177.530648 Ha +@@ VXC = -96.353155 Ha +@@ EXC = -73.297484 Ha +@@ HUBBARD ENERGY = 0.158079 Ha +@@ TOTAL ENERGY = -677.692189 Ha +@@ estimated error = 1.78e-01 Ha +@@ TOTAL MAGNETIZATION = 0.00106916 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 12.30711703 Bohr mag/cell Charge density mixing: Broyden WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 2 files = 7.8 Mb -WriteData: writing took 0.1 seconds, writing speed 83.151 Mbps -WriteRestart: writing took 0.1 seconds +WriteData: total size of each of the 4 files = 12.3 Mb +WriteData: writing took 0.2 seconds, writing speed 68.706 Mbps +WriteRestart: writing took 0.2 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 @@ -763,33 +851,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 0 5 0] -88.9631 [1.000] -88.9604 [1.000] -86.3948 [1.000] -86.3941 [1.000] -49.9053 [1.000] -[kpt 0 5 1] -49.9053 [1.000] -49.8911 [1.000] -49.8911 [1.000] -49.8901 [1.000] -49.8877 [1.000] -[kpt 0 5 2] -47.1832 [1.000] -47.1832 [1.000] -47.1755 [1.000] -47.1728 [1.000] -47.1670 [1.000] -[kpt 0 5 3] -47.1670 [1.000] -4.6488 [1.000] -3.7065 [1.000] -3.3660 [1.000] -3.0129 [1.000] -[kpt 0 5 4] 7.9350 [1.000] 8.1170 [1.000] 8.1170 [1.000] 8.4052 [1.000] 8.4052 [1.000] -[kpt 0 5 5] 8.4114 [1.000] 8.5165 [1.000] 8.9830 [1.000] 9.0097 [1.000] 9.0254 [1.000] -[kpt 0 5 6] 9.0254 [1.000] 9.4538 [1.000] 9.7995 [1.000] 10.0028 [1.000] 11.0581 [1.000] -[kpt 0 5 7] 11.0951 [1.000] 11.0952 [1.000] 11.0957 [1.000] 11.0957 [1.000] 11.1124 [1.000] -[kpt 0 5 8] 11.1124 [1.000] 11.1559 [1.000] 11.3102 [1.000] 11.3102 [1.000] 11.8012 [1.000] -[kpt 0 5 9] 12.4498 [1.000] 12.4590 [1.000] 12.4590 [1.000] 16.3506 [0.000] 16.6355 [0.000] -[kpt 0 5 10] 16.6789 [0.000] 16.9363 [0.000] 16.9754 [0.000] 21.1417 [0.000] 21.4713 [0.000] -[kpt 0 5 11] 21.7769 [0.000] +[kpt 0 5 0] -89.3368 [1.000] -89.3341 [1.000] -86.2998 [1.000] -86.2991 [1.000] -50.2611 [1.000] +[kpt 0 5 1] -50.2611 [1.000] -50.2470 [1.000] -50.2470 [1.000] -50.2394 [1.000] -50.2368 [1.000] +[kpt 0 5 2] -47.1264 [1.000] -47.1264 [1.000] -47.1148 [1.000] -47.1120 [1.000] -47.1101 [1.000] +[kpt 0 5 3] -47.1101 [1.000] -3.9662 [1.000] -2.9466 [1.000] -2.5881 [1.000] -2.2105 [1.000] +[kpt 0 5 4] 7.6457 [1.000] 7.8656 [1.000] 7.8656 [1.000] 8.2532 [1.000] 8.7236 [1.000] +[kpt 0 5 5] 8.7236 [1.000] 8.7616 [1.000] 8.8289 [1.000] 8.8643 [1.000] 8.8643 [1.000] +[kpt 0 5 6] 8.8709 [1.000] 9.2996 [1.000] 9.4528 [1.000] 9.9800 [1.000] 11.0311 [1.000] +[kpt 0 5 7] 11.0311 [1.000] 11.2907 [1.000] 11.2907 [1.000] 11.7435 [1.000] 11.7920 [1.000] +[kpt 0 5 8] 11.7920 [1.000] 11.8085 [1.000] 11.8098 [1.000] 11.8103 [1.000] 11.8617 [1.000] +[kpt 0 5 9] 13.2760 [1.000] 13.2844 [1.000] 13.2844 [1.000] 16.3588 [0.000] 16.6689 [0.000] +[kpt 0 5 10] 16.7000 [0.000] 16.9817 [0.000] 17.2594 [0.000] 21.0734 [0.000] 21.4701 [0.000] +[kpt 0 5 11] 21.8300 [0.000] ------------ SPIN DOWN -------------- -[kpt 0 5 0] -88.9456 [1.000] -88.9429 [1.000] -86.4115 [1.000] -86.4107 [1.000] -49.8880 [1.000] -[kpt 0 5 1] -49.8880 [1.000] -49.8755 [1.000] -49.8738 [1.000] -49.8738 [1.000] -49.8731 [1.000] -[kpt 0 5 2] -47.1991 [1.000] -47.1991 [1.000] -47.1898 [1.000] -47.1871 [1.000] -47.1829 [1.000] -[kpt 0 5 3] -47.1829 [1.000] -4.6482 [1.000] -3.7008 [1.000] -3.3660 [1.000] -3.0177 [1.000] -[kpt 0 5 4] 7.9466 [1.000] 8.1246 [1.000] 8.1246 [1.000] 8.4059 [1.000] 8.4059 [1.000] -[kpt 0 5 5] 8.4115 [1.000] 8.5324 [1.000] 8.9954 [1.000] 9.0217 [1.000] 9.0363 [1.000] -[kpt 0 5 6] 9.0363 [1.000] 9.4693 [1.000] 9.8145 [1.000] 9.9922 [1.000] 11.0548 [1.000] -[kpt 0 5 7] 11.0885 [1.000] 11.0887 [1.000] 11.0967 [1.000] 11.0967 [1.000] 11.1120 [1.000] -[kpt 0 5 8] 11.1120 [1.000] 11.1594 [1.000] 11.3002 [1.000] 11.3002 [1.000] 11.7870 [1.000] -[kpt 0 5 9] 12.4499 [1.000] 12.4580 [1.000] 12.4580 [1.000] 16.3374 [0.000] 16.6238 [0.000] -[kpt 0 5 10] 16.6669 [0.000] 16.9230 [0.000] 16.9760 [0.000] 21.1478 [0.000] 21.4710 [0.000] -[kpt 0 5 11] 21.7712 [0.000] +[kpt 0 5 0] -89.3260 [1.000] -89.3234 [1.000] -86.3109 [1.000] -86.3095 [1.000] -50.2504 [1.000] +[kpt 0 5 1] -50.2504 [1.000] -50.2364 [1.000] -50.2364 [1.000] -50.2301 [1.000] -50.2277 [1.000] +[kpt 0 5 2] -47.1367 [1.000] -47.1367 [1.000] -47.1249 [1.000] -47.1213 [1.000] -47.1203 [1.000] +[kpt 0 5 3] -47.1203 [1.000] -3.9659 [1.000] -2.9442 [1.000] -2.5878 [1.000] -2.2126 [1.000] +[kpt 0 5 4] 7.6533 [1.000] 7.8711 [1.000] 7.8711 [1.000] 8.2630 [1.000] 8.7310 [1.000] +[kpt 0 5 5] 8.7310 [1.000] 8.7696 [1.000] 8.8366 [1.000] 8.8646 [1.000] 8.8646 [1.000] +[kpt 0 5 6] 8.8711 [1.000] 9.3089 [1.000] 9.4622 [1.000] 9.9729 [1.000] 11.0261 [1.000] +[kpt 0 5 7] 11.0261 [1.000] 11.2836 [1.000] 11.2836 [1.000] 11.7433 [1.000] 11.7926 [1.000] +[kpt 0 5 8] 11.7926 [1.000] 11.8012 [1.000] 11.8084 [1.000] 11.8084 [1.000] 11.8623 [1.000] +[kpt 0 5 9] 13.2762 [1.000] 13.2842 [1.000] 13.2842 [1.000] 16.3445 [0.000] 16.6596 [0.000] +[kpt 0 5 10] 16.6912 [0.000] 16.9675 [0.000] 17.2600 [0.000] 21.0778 [0.000] 21.4698 [0.000] +[kpt 0 5 11] 21.8261 [0.000] @@ -799,33 +887,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 1 5 0] -88.9640 [1.000] -88.9614 [1.000] -86.3938 [1.000] -86.3920 [1.000] -49.9070 [1.000] -[kpt 1 5 1] -49.9070 [1.000] -49.8915 [1.000] -49.8915 [1.000] -49.8900 [1.000] -49.8867 [1.000] -[kpt 1 5 2] -47.1851 [1.000] -47.1851 [1.000] -47.1756 [1.000] -47.1747 [1.000] -47.1675 [1.000] -[kpt 1 5 3] -47.1675 [1.000] -4.1006 [1.000] -3.6794 [1.000] -3.6597 [1.000] -2.6702 [1.000] -[kpt 1 5 4] 6.7132 [1.000] 7.0065 [1.000] 7.5950 [1.000] 7.5950 [1.000] 8.0908 [1.000] -[kpt 1 5 5] 8.2874 [1.000] 8.2874 [1.000] 8.5155 [1.000] 8.8428 [1.000] 8.8428 [1.000] -[kpt 1 5 6] 9.4411 [1.000] 9.4607 [1.000] 9.7990 [1.000] 9.8349 [1.000] 10.1890 [1.000] -[kpt 1 5 7] 10.1890 [1.000] 10.2151 [1.000] 11.1021 [1.000] 11.1021 [1.000] 11.8009 [1.000] -[kpt 1 5 8] 11.8934 [1.000] 11.9981 [1.000] 11.9981 [1.000] 12.3924 [1.000] 12.3924 [1.000] -[kpt 1 5 9] 12.4700 [1.000] 12.7282 [1.000] 12.7282 [1.000] 16.3466 [0.000] 16.9329 [0.000] -[kpt 1 5 10] 17.0039 [0.000] 17.3755 [0.000] 20.5821 [0.000] 21.1122 [0.000] 23.4969 [0.000] -[kpt 1 5 11] 24.1491 [0.000] +[kpt 1 5 0] -89.3377 [1.000] -89.3351 [1.000] -86.2988 [1.000] -86.2970 [1.000] -50.2628 [1.000] +[kpt 1 5 1] -50.2628 [1.000] -50.2475 [1.000] -50.2475 [1.000] -50.2392 [1.000] -50.2359 [1.000] +[kpt 1 5 2] -47.1283 [1.000] -47.1283 [1.000] -47.1149 [1.000] -47.1140 [1.000] -47.1106 [1.000] +[kpt 1 5 3] -47.1106 [1.000] -3.3718 [1.000] -2.9288 [1.000] -2.8923 [1.000] -1.8278 [1.000] +[kpt 1 5 4] 6.7381 [1.000] 6.9956 [1.000] 7.5217 [1.000] 7.5217 [1.000] 7.7776 [1.000] +[kpt 1 5 5] 8.2520 [1.000] 8.5725 [1.000] 8.5725 [1.000] 8.6122 [1.000] 8.6122 [1.000] +[kpt 1 5 6] 9.3086 [1.000] 9.4523 [1.000] 9.8366 [1.000] 9.9644 [1.000] 10.4213 [1.000] +[kpt 1 5 7] 10.4213 [1.000] 10.7838 [1.000] 11.4282 [1.000] 11.4282 [1.000] 11.8100 [1.000] +[kpt 1 5 8] 12.2016 [1.000] 12.2805 [1.000] 12.2805 [1.000] 12.8118 [1.000] 13.0565 [1.000] +[kpt 1 5 9] 13.0565 [1.000] 13.2700 [1.000] 13.2700 [1.000] 16.3550 [0.000] 16.9757 [0.000] +[kpt 1 5 10] 17.0927 [0.000] 17.4424 [0.000] 21.0194 [0.000] 21.6060 [0.000] 23.6700 [0.000] +[kpt 1 5 11] 24.4243 [0.000] ------------ SPIN DOWN -------------- -[kpt 1 5 0] -88.9465 [1.000] -88.9439 [1.000] -86.4105 [1.000] -86.4087 [1.000] -49.8897 [1.000] -[kpt 1 5 1] -49.8897 [1.000] -49.8754 [1.000] -49.8742 [1.000] -49.8742 [1.000] -49.8721 [1.000] -[kpt 1 5 2] -47.2010 [1.000] -47.2010 [1.000] -47.1900 [1.000] -47.1890 [1.000] -47.1834 [1.000] -[kpt 1 5 3] -47.1834 [1.000] -4.0951 [1.000] -3.6846 [1.000] -3.6539 [1.000] -2.6754 [1.000] -[kpt 1 5 4] 6.7193 [1.000] 7.0137 [1.000] 7.6007 [1.000] 7.6007 [1.000] 8.1045 [1.000] -[kpt 1 5 5] 8.2873 [1.000] 8.2873 [1.000] 8.5315 [1.000] 8.8533 [1.000] 8.8533 [1.000] -[kpt 1 5 6] 9.4427 [1.000] 9.4762 [1.000] 9.8140 [1.000] 9.8221 [1.000] 10.1843 [1.000] -[kpt 1 5 7] 10.1843 [1.000] 10.2169 [1.000] 11.1035 [1.000] 11.1035 [1.000] 11.7867 [1.000] -[kpt 1 5 8] 11.8982 [1.000] 11.9922 [1.000] 11.9922 [1.000] 12.3893 [1.000] 12.3893 [1.000] -[kpt 1 5 9] 12.4735 [1.000] 12.7264 [1.000] 12.7264 [1.000] 16.3334 [0.000] 16.9195 [0.000] -[kpt 1 5 10] 16.9926 [0.000] 17.3639 [0.000] 20.5847 [0.000] 21.1098 [0.000] 23.5016 [0.000] -[kpt 1 5 11] 24.1448 [0.000] +[kpt 1 5 0] -89.3269 [1.000] -89.3244 [1.000] -86.3098 [1.000] -86.3076 [1.000] -50.2522 [1.000] +[kpt 1 5 1] -50.2522 [1.000] -50.2369 [1.000] -50.2369 [1.000] -50.2300 [1.000] -50.2267 [1.000] +[kpt 1 5 2] -47.1386 [1.000] -47.1386 [1.000] -47.1254 [1.000] -47.1229 [1.000] -47.1208 [1.000] +[kpt 1 5 3] -47.1208 [1.000] -3.3696 [1.000] -2.9306 [1.000] -2.8898 [1.000] -1.8301 [1.000] +[kpt 1 5 4] 6.7435 [1.000] 7.0017 [1.000] 7.5269 [1.000] 7.5269 [1.000] 7.7862 [1.000] +[kpt 1 5 5] 8.2618 [1.000] 8.5710 [1.000] 8.5710 [1.000] 8.6197 [1.000] 8.6197 [1.000] +[kpt 1 5 6] 9.3180 [1.000] 9.4616 [1.000] 9.8284 [1.000] 9.9638 [1.000] 10.4163 [1.000] +[kpt 1 5 7] 10.4163 [1.000] 10.7831 [1.000] 11.4289 [1.000] 11.4289 [1.000] 11.8009 [1.000] +[kpt 1 5 8] 12.2048 [1.000] 12.2767 [1.000] 12.2767 [1.000] 12.8145 [1.000] 13.0553 [1.000] +[kpt 1 5 9] 13.0553 [1.000] 13.2692 [1.000] 13.2692 [1.000] 16.3407 [0.000] 16.9615 [0.000] +[kpt 1 5 10] 17.0846 [0.000] 17.4340 [0.000] 21.0216 [0.000] 21.6040 [0.000] 23.6735 [0.000] +[kpt 1 5 11] 24.4212 [0.000] @@ -835,33 +923,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.500000 0 ------------- SPIN UP --------------- -[kpt 2 5 0] -88.9616 [1.000] -88.9613 [1.000] -86.3942 [1.000] -86.3942 [1.000] -49.8994 [1.000] -[kpt 2 5 1] -49.8992 [1.000] -49.8984 [1.000] -49.8983 [1.000] -49.8902 [1.000] -49.8898 [1.000] -[kpt 2 5 2] -47.1763 [1.000] -47.1762 [1.000] -47.1754 [1.000] -47.1753 [1.000] -47.1753 [1.000] -[kpt 2 5 3] -47.1753 [1.000] -3.8964 [1.000] -3.8950 [1.000] -3.1740 [1.000] -3.1719 [1.000] -[kpt 2 5 4] 6.8235 [1.000] 6.8236 [1.000] 7.8001 [1.000] 7.8004 [1.000] 7.8267 [1.000] -[kpt 2 5 5] 7.8270 [1.000] 8.5844 [1.000] 8.5845 [1.000] 8.9845 [1.000] 8.9847 [1.000] -[kpt 2 5 6] 9.5630 [1.000] 9.5641 [1.000] 9.6257 [1.000] 9.6268 [1.000] 9.8688 [1.000] -[kpt 2 5 7] 9.8715 [1.000] 11.1825 [1.000] 11.1827 [1.000] 11.4602 [1.000] 11.4603 [1.000] -[kpt 2 5 8] 11.5558 [1.000] 11.5559 [1.000] 12.1759 [1.000] 12.1760 [1.000] 12.6217 [1.000] -[kpt 2 5 9] 12.6234 [1.000] 12.6733 [1.000] 12.6752 [1.000] 16.6597 [0.000] 16.6598 [0.000] -[kpt 2 5 10] 17.1775 [0.000] 17.1776 [0.000] 20.8311 [0.000] 20.8321 [0.000] 23.8429 [0.000] -[kpt 2 5 11] 23.8434 [0.000] +[kpt 2 5 0] -89.3351 [1.000] -89.3351 [1.000] -86.2992 [1.000] -86.2992 [1.000] -50.2554 [1.000] +[kpt 2 5 1] -50.2549 [1.000] -50.2544 [1.000] -50.2540 [1.000] -50.2396 [1.000] -50.2388 [1.000] +[kpt 2 5 2] -47.1194 [1.000] -47.1194 [1.000] -47.1185 [1.000] -47.1185 [1.000] -47.1146 [1.000] +[kpt 2 5 3] -47.1146 [1.000] -3.1557 [1.000] -3.1546 [1.000] -2.3744 [1.000] -2.3728 [1.000] +[kpt 2 5 4] 6.8354 [1.000] 6.8369 [1.000] 7.7697 [1.000] 7.7703 [1.000] 7.8022 [1.000] +[kpt 2 5 5] 7.8033 [1.000] 8.3081 [1.000] 8.3100 [1.000] 8.7830 [1.000] 8.7847 [1.000] +[kpt 2 5 6] 9.6788 [1.000] 9.6798 [1.000] 9.7421 [1.000] 9.7424 [1.000] 10.3970 [1.000] +[kpt 2 5 7] 10.3988 [1.000] 11.1395 [1.000] 11.1399 [1.000] 11.8178 [1.000] 11.8185 [1.000] +[kpt 2 5 8] 11.9107 [1.000] 11.9109 [1.000] 12.5098 [1.000] 12.5111 [1.000] 13.1892 [1.000] +[kpt 2 5 9] 13.1909 [1.000] 13.2364 [1.000] 13.2376 [1.000] 16.6852 [0.000] 16.6867 [0.000] +[kpt 2 5 10] 17.2573 [0.000] 17.2583 [0.000] 21.2852 [0.000] 21.2865 [0.000] 24.0753 [0.000] +[kpt 2 5 11] 24.0762 [0.000] ------------ SPIN DOWN -------------- -[kpt 2 5 0] -88.9439 [1.000] -88.9439 [1.000] -86.4111 [1.000] -86.4107 [1.000] -49.8821 [1.000] -[kpt 2 5 1] -49.8819 [1.000] -49.8811 [1.000] -49.8809 [1.000] -49.8754 [1.000] -49.8754 [1.000] -[kpt 2 5 2] -47.1923 [1.000] -47.1920 [1.000] -47.1914 [1.000] -47.1911 [1.000] -47.1898 [1.000] -[kpt 2 5 3] -47.1895 [1.000] -3.8956 [1.000] -3.8937 [1.000] -3.1741 [1.000] -3.1726 [1.000] -[kpt 2 5 4] 6.8343 [1.000] 6.8356 [1.000] 7.8068 [1.000] 7.8075 [1.000] 7.8320 [1.000] -[kpt 2 5 5] 7.8328 [1.000] 8.5935 [1.000] 8.5937 [1.000] 8.9975 [1.000] 8.9978 [1.000] -[kpt 2 5 6] 9.5631 [1.000] 9.5631 [1.000] 9.6241 [1.000] 9.6242 [1.000] 9.8645 [1.000] -[kpt 2 5 7] 9.8646 [1.000] 11.1743 [1.000] 11.1745 [1.000] 11.4619 [1.000] 11.4638 [1.000] -[kpt 2 5 8] 11.5556 [1.000] 11.5574 [1.000] 12.1838 [1.000] 12.1854 [1.000] 12.6177 [1.000] -[kpt 2 5 9] 12.6183 [1.000] 12.6676 [1.000] 12.6680 [1.000] 16.6474 [0.000] 16.6477 [0.000] -[kpt 2 5 10] 17.1659 [0.000] 17.1662 [0.000] 20.8316 [0.000] 20.8327 [0.000] 23.8423 [0.000] -[kpt 2 5 11] 23.8425 [0.000] +[kpt 2 5 0] -89.3244 [1.000] -89.3244 [1.000] -86.3106 [1.000] -86.3093 [1.000] -50.2447 [1.000] +[kpt 2 5 1] -50.2444 [1.000] -50.2437 [1.000] -50.2434 [1.000] -50.2300 [1.000] -50.2300 [1.000] +[kpt 2 5 2] -47.1305 [1.000] -47.1296 [1.000] -47.1288 [1.000] -47.1279 [1.000] -47.1255 [1.000] +[kpt 2 5 3] -47.1231 [1.000] -3.1553 [1.000] -3.1540 [1.000] -2.3740 [1.000] -2.3730 [1.000] +[kpt 2 5 4] 6.8432 [1.000] 6.8437 [1.000] 7.7754 [1.000] 7.7758 [1.000] 7.8074 [1.000] +[kpt 2 5 5] 7.8079 [1.000] 8.3152 [1.000] 8.3157 [1.000] 8.7921 [1.000] 8.7922 [1.000] +[kpt 2 5 6] 9.6774 [1.000] 9.6787 [1.000] 9.7396 [1.000] 9.7402 [1.000] 10.3937 [1.000] +[kpt 2 5 7] 10.3953 [1.000] 11.1325 [1.000] 11.1349 [1.000] 11.8179 [1.000] 11.8183 [1.000] +[kpt 2 5 8] 11.9089 [1.000] 11.9096 [1.000] 12.5146 [1.000] 12.5152 [1.000] 13.1885 [1.000] +[kpt 2 5 9] 13.1887 [1.000] 13.2343 [1.000] 13.2348 [1.000] 16.6728 [0.000] 16.6784 [0.000] +[kpt 2 5 10] 17.2447 [0.000] 17.2484 [0.000] 21.2859 [0.000] 21.2868 [0.000] 24.0746 [0.000] +[kpt 2 5 11] 24.0759 [0.000] @@ -871,33 +959,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.500000 0 ------------- SPIN UP --------------- -[kpt 3 5 0] -88.9644 [1.000] -88.9640 [1.000] -86.3957 [1.000] -86.3957 [1.000] -49.9002 [1.000] -[kpt 3 5 1] -49.9001 [1.000] -49.8989 [1.000] -49.8987 [1.000] -49.8889 [1.000] -49.8886 [1.000] -[kpt 3 5 2] -47.1773 [1.000] -47.1772 [1.000] -47.1750 [1.000] -47.1749 [1.000] -47.1748 [1.000] -[kpt 3 5 3] -47.1748 [1.000] -3.5712 [1.000] -3.5712 [1.000] -3.1607 [1.000] -3.1570 [1.000] -[kpt 3 5 4] 6.5483 [1.000] 6.5489 [1.000] 6.7156 [1.000] 6.7162 [1.000] 7.1720 [1.000] -[kpt 3 5 5] 7.1727 [1.000] 7.8689 [1.000] 7.8689 [1.000] 7.9521 [1.000] 7.9530 [1.000] -[kpt 3 5 6] 9.8928 [1.000] 9.8929 [1.000] 10.2600 [1.000] 10.2601 [1.000] 10.3044 [1.000] -[kpt 3 5 7] 10.3049 [1.000] 10.9475 [1.000] 10.9478 [1.000] 11.0458 [1.000] 11.0478 [1.000] -[kpt 3 5 8] 12.4442 [1.000] 12.4447 [1.000] 12.5346 [1.000] 12.5347 [1.000] 12.6720 [1.000] -[kpt 3 5 9] 12.6740 [1.000] 14.3483 [1.000] 14.3497 [1.000] 16.8499 [0.000] 16.8502 [0.000] -[kpt 3 5 10] 18.3125 [0.000] 18.3130 [0.000] 22.2773 [0.000] 22.2787 [0.000] 22.5013 [0.000] -[kpt 3 5 11] 22.5018 [0.000] +[kpt 3 5 0] -89.3379 [1.000] -89.3379 [1.000] -86.3007 [1.000] -86.3007 [1.000] -50.2562 [1.000] +[kpt 3 5 1] -50.2558 [1.000] -50.2549 [1.000] -50.2544 [1.000] -50.2383 [1.000] -50.2375 [1.000] +[kpt 3 5 2] -47.1204 [1.000] -47.1204 [1.000] -47.1181 [1.000] -47.1181 [1.000] -47.1141 [1.000] +[kpt 3 5 3] -47.1141 [1.000] -2.7932 [1.000] -2.7931 [1.000] -2.3614 [1.000] -2.3591 [1.000] +[kpt 3 5 4] 6.6599 [1.000] 6.6615 [1.000] 6.6882 [1.000] 6.6908 [1.000] 7.2358 [1.000] +[kpt 3 5 5] 7.2375 [1.000] 7.8043 [1.000] 7.8050 [1.000] 7.8750 [1.000] 7.8769 [1.000] +[kpt 3 5 6] 9.8541 [1.000] 9.8551 [1.000] 10.2497 [1.000] 10.2498 [1.000] 10.2991 [1.000] +[kpt 3 5 7] 10.2998 [1.000] 11.0592 [1.000] 11.0602 [1.000] 11.6302 [1.000] 11.6314 [1.000] +[kpt 3 5 8] 12.6389 [1.000] 12.6399 [1.000] 12.9405 [1.000] 12.9412 [1.000] 13.1031 [1.000] +[kpt 3 5 9] 13.1043 [1.000] 14.9304 [1.000] 14.9321 [1.000] 16.8911 [0.000] 16.8928 [0.000] +[kpt 3 5 10] 18.5570 [0.000] 18.5582 [0.000] 22.6631 [0.000] 22.6653 [0.000] 22.8755 [0.000] +[kpt 3 5 11] 22.8765 [0.000] ------------ SPIN DOWN -------------- -[kpt 3 5 0] -88.9467 [1.000] -88.9467 [1.000] -86.4126 [1.000] -86.4122 [1.000] -49.8829 [1.000] -[kpt 3 5 1] -49.8827 [1.000] -49.8816 [1.000] -49.8814 [1.000] -49.8741 [1.000] -49.8741 [1.000] -[kpt 3 5 2] -47.1932 [1.000] -47.1930 [1.000] -47.1910 [1.000] -47.1907 [1.000] -47.1893 [1.000] -[kpt 3 5 3] -47.1890 [1.000] -3.5675 [1.000] -3.5640 [1.000] -3.1640 [1.000] -3.1640 [1.000] -[kpt 3 5 4] 6.5532 [1.000] 6.5540 [1.000] 6.7251 [1.000] 6.7257 [1.000] 7.1764 [1.000] -[kpt 3 5 5] 7.1771 [1.000] 7.8769 [1.000] 7.8778 [1.000] 7.9567 [1.000] 7.9568 [1.000] -[kpt 3 5 6] 9.8998 [1.000] 9.9000 [1.000] 10.2609 [1.000] 10.2615 [1.000] 10.3019 [1.000] -[kpt 3 5 7] 10.3019 [1.000] 10.9545 [1.000] 10.9557 [1.000] 11.0427 [1.000] 11.0436 [1.000] -[kpt 3 5 8] 12.4374 [1.000] 12.4379 [1.000] 12.5324 [1.000] 12.5343 [1.000] 12.6652 [1.000] -[kpt 3 5 9] 12.6653 [1.000] 14.3532 [1.000] 14.3546 [1.000] 16.8372 [0.000] 16.8375 [0.000] -[kpt 3 5 10] 18.3018 [0.000] 18.3025 [0.000] 22.2798 [0.000] 22.2812 [0.000] 22.4996 [0.000] -[kpt 3 5 11] 22.5002 [0.000] +[kpt 3 5 0] -89.3271 [1.000] -89.3271 [1.000] -86.3122 [1.000] -86.3109 [1.000] -50.2455 [1.000] +[kpt 3 5 1] -50.2452 [1.000] -50.2442 [1.000] -50.2439 [1.000] -50.2287 [1.000] -50.2287 [1.000] +[kpt 3 5 2] -47.1314 [1.000] -47.1298 [1.000] -47.1292 [1.000] -47.1275 [1.000] -47.1250 [1.000] +[kpt 3 5 3] -47.1226 [1.000] -2.7920 [1.000] -2.7900 [1.000] -2.3621 [1.000] -2.3620 [1.000] +[kpt 3 5 4] 6.6649 [1.000] 6.6659 [1.000] 6.6955 [1.000] 6.6955 [1.000] 7.2398 [1.000] +[kpt 3 5 5] 7.2410 [1.000] 7.8102 [1.000] 7.8109 [1.000] 7.8804 [1.000] 7.8806 [1.000] +[kpt 3 5 6] 9.8573 [1.000] 9.8581 [1.000] 10.2473 [1.000] 10.2492 [1.000] 10.2955 [1.000] +[kpt 3 5 7] 10.2967 [1.000] 11.0620 [1.000] 11.0634 [1.000] 11.6260 [1.000] 11.6292 [1.000] +[kpt 3 5 8] 12.6344 [1.000] 12.6361 [1.000] 12.9391 [1.000] 12.9409 [1.000] 13.0998 [1.000] +[kpt 3 5 9] 13.0999 [1.000] 14.9339 [1.000] 14.9344 [1.000] 16.8777 [0.000] 16.8814 [0.000] +[kpt 3 5 10] 18.5472 [0.000] 18.5515 [0.000] 22.6646 [0.000] 22.6670 [0.000] 22.8749 [0.000] +[kpt 3 5 11] 22.8753 [0.000] @@ -907,33 +995,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.500000 0.500000 0 ------------- SPIN UP --------------- -[kpt 4 5 0] -88.9644 [1.000] -88.9640 [1.000] -86.3957 [1.000] -86.3957 [1.000] -49.9069 [1.000] -[kpt 4 5 1] -49.9069 [1.000] -49.8910 [1.000] -49.8907 [1.000] -49.8891 [1.000] -49.8891 [1.000] -[kpt 4 5 2] -47.1865 [1.000] -47.1864 [1.000] -47.1763 [1.000] -47.1763 [1.000] -47.1652 [1.000] -[kpt 4 5 3] -47.1651 [1.000] -3.4427 [1.000] -3.4391 [1.000] -3.2904 [1.000] -3.2904 [1.000] -[kpt 4 5 4] 6.2624 [1.000] 6.2625 [1.000] 6.6888 [1.000] 6.6889 [1.000] 7.5861 [1.000] -[kpt 4 5 5] 7.5862 [1.000] 7.7764 [1.000] 7.7764 [1.000] 8.5736 [1.000] 8.5751 [1.000] -[kpt 4 5 6] 9.2618 [1.000] 9.2620 [1.000] 9.2823 [1.000] 9.2823 [1.000] 11.0712 [1.000] -[kpt 4 5 7] 11.0717 [1.000] 11.1964 [1.000] 11.1965 [1.000] 11.4301 [1.000] 11.4301 [1.000] -[kpt 4 5 8] 12.0958 [1.000] 12.0958 [1.000] 12.2990 [1.000] 12.2990 [1.000] 12.8662 [1.000] -[kpt 4 5 9] 12.8680 [1.000] 14.3132 [1.000] 14.3133 [1.000] 16.8420 [0.000] 16.8420 [0.000] -[kpt 4 5 10] 18.3271 [0.000] 18.3273 [0.000] 22.3318 [0.000] 22.3336 [0.000] 22.4318 [0.000] -[kpt 4 5 11] 22.4349 [0.000] +[kpt 4 5 0] -89.3379 [1.000] -89.3379 [1.000] -86.3007 [1.000] -86.3007 [1.000] -50.2626 [1.000] +[kpt 4 5 1] -50.2626 [1.000] -50.2452 [1.000] -50.2452 [1.000] -50.2404 [1.000] -50.2396 [1.000] +[kpt 4 5 2] -47.1296 [1.000] -47.1296 [1.000] -47.1156 [1.000] -47.1156 [1.000] -47.1083 [1.000] +[kpt 4 5 3] -47.1083 [1.000] -2.6683 [1.000] -2.6658 [1.000] -2.4876 [1.000] -2.4876 [1.000] +[kpt 4 5 4] 6.3048 [1.000] 6.3054 [1.000] 6.6574 [1.000] 6.6588 [1.000] 7.4764 [1.000] +[kpt 4 5 5] 7.4764 [1.000] 8.1099 [1.000] 8.1099 [1.000] 8.8097 [1.000] 8.8114 [1.000] +[kpt 4 5 6] 8.9513 [1.000] 8.9513 [1.000] 8.9973 [1.000] 8.9976 [1.000] 11.2049 [1.000] +[kpt 4 5 7] 11.2051 [1.000] 11.5781 [1.000] 11.5792 [1.000] 11.6564 [1.000] 11.6564 [1.000] +[kpt 4 5 8] 12.4774 [1.000] 12.4774 [1.000] 12.5509 [1.000] 12.5509 [1.000] 13.2948 [1.000] +[kpt 4 5 9] 13.2968 [1.000] 14.8969 [1.000] 14.8978 [1.000] 16.8841 [0.000] 16.8841 [0.000] +[kpt 4 5 10] 18.5726 [0.000] 18.5726 [0.000] 22.7431 [0.000] 22.7446 [0.000] 22.7778 [0.000] +[kpt 4 5 11] 22.7794 [0.000] ------------ SPIN DOWN -------------- -[kpt 4 5 0] -88.9467 [1.000] -88.9467 [1.000] -86.4126 [1.000] -86.4122 [1.000] -49.8897 [1.000] -[kpt 4 5 1] -49.8895 [1.000] -49.8762 [1.000] -49.8762 [1.000] -49.8719 [1.000] -49.8717 [1.000] -[kpt 4 5 2] -47.2023 [1.000] -47.2023 [1.000] -47.1908 [1.000] -47.1904 [1.000] -47.1811 [1.000] -[kpt 4 5 3] -47.1810 [1.000] -3.4457 [1.000] -3.4457 [1.000] -3.2870 [1.000] -3.2834 [1.000] -[kpt 4 5 4] 6.2720 [1.000] 6.2720 [1.000] 6.7017 [1.000] 6.7017 [1.000] 7.5950 [1.000] -[kpt 4 5 5] 7.5959 [1.000] 7.7691 [1.000] 7.7691 [1.000] 8.5677 [1.000] 8.5677 [1.000] -[kpt 4 5 6] 9.2751 [1.000] 9.2751 [1.000] 9.2954 [1.000] 9.2955 [1.000] 11.0648 [1.000] -[kpt 4 5 7] 11.0649 [1.000] 11.1842 [1.000] 11.1842 [1.000] 11.4398 [1.000] 11.4399 [1.000] -[kpt 4 5 8] 12.1014 [1.000] 12.1039 [1.000] 12.2867 [1.000] 12.2868 [1.000] 12.8587 [1.000] -[kpt 4 5 9] 12.8587 [1.000] 14.3225 [1.000] 14.3225 [1.000] 16.8306 [0.000] 16.8310 [0.000] -[kpt 4 5 10] 18.3148 [0.000] 18.3150 [0.000] 22.3328 [0.000] 22.3347 [0.000] 22.4322 [0.000] -[kpt 4 5 11] 22.4350 [0.000] +[kpt 4 5 0] -89.3272 [1.000] -89.3272 [1.000] -86.3121 [1.000] -86.3109 [1.000] -50.2521 [1.000] +[kpt 4 5 1] -50.2518 [1.000] -50.2347 [1.000] -50.2344 [1.000] -50.2308 [1.000] -50.2308 [1.000] +[kpt 4 5 2] -47.1399 [1.000] -47.1399 [1.000] -47.1264 [1.000] -47.1241 [1.000] -47.1185 [1.000] +[kpt 4 5 3] -47.1185 [1.000] -2.6684 [1.000] -2.6684 [1.000] -2.4869 [1.000] -2.4846 [1.000] +[kpt 4 5 4] 6.3111 [1.000] 6.3111 [1.000] 6.6661 [1.000] 6.6661 [1.000] 7.4823 [1.000] +[kpt 4 5 5] 7.4831 [1.000] 8.1055 [1.000] 8.1059 [1.000] 8.8064 [1.000] 8.8064 [1.000] +[kpt 4 5 6] 8.9598 [1.000] 8.9598 [1.000] 9.0060 [1.000] 9.0060 [1.000] 11.1967 [1.000] +[kpt 4 5 7] 11.1967 [1.000] 11.5841 [1.000] 11.5841 [1.000] 11.6499 [1.000] 11.6516 [1.000] +[kpt 4 5 8] 12.4696 [1.000] 12.4704 [1.000] 12.5524 [1.000] 12.5547 [1.000] 13.2918 [1.000] +[kpt 4 5 9] 13.2918 [1.000] 14.9018 [1.000] 14.9018 [1.000] 16.8723 [0.000] 16.8786 [0.000] +[kpt 4 5 10] 18.5601 [0.000] 18.5625 [0.000] 22.7435 [0.000] 22.7443 [0.000] 22.7783 [0.000] +[kpt 4 5 11] 22.7799 [0.000] @@ -943,131 +1031,141 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.500000 0.500000 0 ------------- SPIN UP --------------- -[kpt 5 5 0] -88.9687 [1.000] -88.9684 [1.000] -86.4002 [1.000] -86.4002 [1.000] -49.9070 [1.000] -[kpt 5 5 1] -49.9070 [1.000] -49.8892 [1.000] -49.8892 [1.000] -49.8890 [1.000] -49.8887 [1.000] -[kpt 5 5 2] -47.1853 [1.000] -47.1852 [1.000] -47.1741 [1.000] -47.1741 [1.000] -47.1650 [1.000] -[kpt 5 5 3] -47.1649 [1.000] -3.2146 [1.000] -3.2146 [1.000] -3.0823 [1.000] -3.0786 [1.000] -[kpt 5 5 4] 5.7080 [1.000] 5.7080 [1.000] 5.7158 [1.000] 5.7162 [1.000] 6.5557 [1.000] -[kpt 5 5 5] 6.5566 [1.000] 6.5711 [1.000] 6.5712 [1.000] 8.8794 [1.000] 8.8795 [1.000] -[kpt 5 5 6] 9.6610 [1.000] 9.6611 [1.000] 9.8713 [1.000] 9.8714 [1.000] 11.2567 [1.000] -[kpt 5 5 7] 11.2569 [1.000] 11.4791 [1.000] 11.4792 [1.000] 11.6402 [1.000] 11.6403 [1.000] -[kpt 5 5 8] 12.3713 [1.000] 12.3715 [1.000] 12.4686 [1.000] 12.4687 [1.000] 14.5573 [1.000] -[kpt 5 5 9] 14.5592 [1.000] 14.5681 [1.000] 14.5682 [1.000] 18.3325 [0.000] 18.3325 [0.000] -[kpt 5 5 10] 18.3424 [0.000] 18.3424 [0.000] 20.8478 [0.000] 20.8479 [0.000] 20.9667 [0.000] -[kpt 5 5 11] 20.9674 [0.000] +[kpt 5 5 0] -89.3423 [1.000] -89.3422 [1.000] -86.3052 [1.000] -86.3052 [1.000] -50.2627 [1.000] +[kpt 5 5 1] -50.2627 [1.000] -50.2453 [1.000] -50.2453 [1.000] -50.2384 [1.000] -50.2377 [1.000] +[kpt 5 5 2] -47.1284 [1.000] -47.1284 [1.000] -47.1134 [1.000] -47.1134 [1.000] -47.1080 [1.000] +[kpt 5 5 3] -47.1080 [1.000] -2.3967 [1.000] -2.3967 [1.000] -2.2674 [1.000] -2.2651 [1.000] +[kpt 5 5 4] 5.8177 [1.000] 5.8178 [1.000] 5.8623 [1.000] 5.8632 [1.000] 6.5429 [1.000] +[kpt 5 5 5] 6.5454 [1.000] 6.5508 [1.000] 6.5523 [1.000] 8.6746 [1.000] 8.6746 [1.000] +[kpt 5 5 6] 9.6391 [1.000] 9.6397 [1.000] 9.7328 [1.000] 9.7329 [1.000] 11.2526 [1.000] +[kpt 5 5 7] 11.2528 [1.000] 11.7671 [1.000] 11.7672 [1.000] 12.0991 [1.000] 12.0991 [1.000] +[kpt 5 5 8] 12.5328 [1.000] 12.5335 [1.000] 12.7312 [1.000] 12.7312 [1.000] 15.1524 [1.000] +[kpt 5 5 9] 15.1544 [1.000] 15.1670 [1.000] 15.1678 [1.000] 18.5877 [0.000] 18.5877 [0.000] +[kpt 5 5 10] 18.5972 [0.000] 18.5972 [0.000] 20.9333 [0.000] 20.9399 [0.000] 21.0725 [0.000] +[kpt 5 5 11] 21.0733 [0.000] ------------ SPIN DOWN -------------- -[kpt 5 5 0] -88.9511 [1.000] -88.9511 [1.000] -86.4171 [1.000] -86.4167 [1.000] -49.8898 [1.000] -[kpt 5 5 1] -49.8896 [1.000] -49.8742 [1.000] -49.8742 [1.000] -49.8720 [1.000] -49.8718 [1.000] -[kpt 5 5 2] -47.2011 [1.000] -47.2011 [1.000] -47.1886 [1.000] -47.1882 [1.000] -47.1808 [1.000] -[kpt 5 5 3] -47.1808 [1.000] -3.2111 [1.000] -3.2074 [1.000] -3.0856 [1.000] -3.0856 [1.000] -[kpt 5 5 4] 5.7088 [1.000] 5.7093 [1.000] 5.7197 [1.000] 5.7197 [1.000] 6.5636 [1.000] -[kpt 5 5 5] 6.5636 [1.000] 6.5831 [1.000] 6.5831 [1.000] 8.8889 [1.000] 8.8889 [1.000] -[kpt 5 5 6] 9.6595 [1.000] 9.6599 [1.000] 9.8821 [1.000] 9.8821 [1.000] 11.2470 [1.000] -[kpt 5 5 7] 11.2470 [1.000] 11.4841 [1.000] 11.4859 [1.000] 11.6370 [1.000] 11.6371 [1.000] -[kpt 5 5 8] 12.3650 [1.000] 12.3651 [1.000] 12.4575 [1.000] 12.4576 [1.000] 14.5607 [1.000] -[kpt 5 5 9] 14.5608 [1.000] 14.5757 [1.000] 14.5757 [1.000] 18.3222 [0.000] 18.3231 [0.000] -[kpt 5 5 10] 18.3300 [0.000] 18.3301 [0.000] 20.8500 [0.000] 20.8507 [0.000] 20.9652 [0.000] -[kpt 5 5 11] 20.9653 [0.000] +[kpt 5 5 0] -89.3315 [1.000] -89.3315 [1.000] -86.3166 [1.000] -86.3153 [1.000] -50.2522 [1.000] +[kpt 5 5 1] -50.2519 [1.000] -50.2348 [1.000] -50.2345 [1.000] -50.2288 [1.000] -50.2288 [1.000] +[kpt 5 5 2] -47.1387 [1.000] -47.1387 [1.000] -47.1242 [1.000] -47.1219 [1.000] -47.1182 [1.000] +[kpt 5 5 3] -47.1182 [1.000] -2.3957 [1.000] -2.3936 [1.000] -2.2679 [1.000] -2.2679 [1.000] +[kpt 5 5 4] 5.8187 [1.000] 5.8198 [1.000] 5.8654 [1.000] 5.8654 [1.000] 6.5496 [1.000] +[kpt 5 5 5] 6.5496 [1.000] 6.5590 [1.000] 6.5590 [1.000] 8.6815 [1.000] 8.6818 [1.000] +[kpt 5 5 6] 9.6456 [1.000] 9.6456 [1.000] 9.7321 [1.000] 9.7322 [1.000] 11.2458 [1.000] +[kpt 5 5 7] 11.2458 [1.000] 11.7668 [1.000] 11.7694 [1.000] 12.0940 [1.000] 12.0956 [1.000] +[kpt 5 5 8] 12.5288 [1.000] 12.5288 [1.000] 12.7245 [1.000] 12.7249 [1.000] 15.1553 [1.000] +[kpt 5 5 9] 15.1554 [1.000] 15.1709 [1.000] 15.1709 [1.000] 18.5782 [0.000] 18.5830 [0.000] +[kpt 5 5 10] 18.5848 [0.000] 18.5872 [0.000] 20.9342 [0.000] 20.9407 [0.000] 21.0717 [0.000] +[kpt 5 5 11] 21.0791 [0.000] Total charge in supercell = 96.00000000 - quench: [md: 0/100 scf: 5/100 step time: 1.40 scf time: 8.58 secs RMS[dV]: 3.27e-02 RMS[+U_occ]: 7.18e-03] + quench: [md: 0/100 scf: 5/100 step time: 2.12 scf time: 15.96 secs RMS[dV]: 4.49e-02 RMS[+U_occ]: 5.76e-03] -average potential = -3.25e-15 -Davidson converged in 2 steps +average potential = 1.35e-15 +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps -FERMI ENERGY = 15.32160811 eV -@@ EIGENVALUE SUM = -49.497490 Ha +FERMI ENERGY = 15.39469987 eV +@@ EIGENVALUE SUM = -49.051810 Ha @@ ION_ION = -478.596300 Ha -@@ ELECTROSTATIC = -176.426149 Ha -@@ VXC = -95.993010 Ha -@@ EXC = -73.029320 Ha -@@ HUBBARD ENERGY = 0.153824 Ha -@@ TOTAL ENERGY = -677.725118 Ha -@@ estimated error = 5.91e-02 Ha -@@ TOTAL MAGNETIZATION = 0.00138169 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 9.76962476 Bohr mag/cell +@@ ELECTROSTATIC = -176.902481 Ha +@@ VXC = -96.123242 Ha +@@ EXC = -73.126180 Ha +@@ HUBBARD ENERGY = 0.153584 Ha +@@ TOTAL ENERGY = -677.713460 Ha +@@ estimated error = 1.74e-02 Ha +@@ TOTAL MAGNETIZATION = 0.00072882 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 10.83386309 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 6/100 step time: 1.20 scf time: 9.78 secs RMS[dV]: 2.66e-02 RMS[+U_occ]: 2.61e-03] + quench: [md: 0/100 scf: 6/100 step time: 2.40 scf time: 18.36 secs RMS[dV]: 1.10e-02 RMS[+U_occ]: 1.24e-03] -average potential = 9.04e-15 +average potential = 2.04e-15 +Davidson converged in 3 steps +Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 15.28615726 eV -@@ EIGENVALUE SUM = -49.569412 Ha +FERMI ENERGY = 15.29400747 eV +@@ EIGENVALUE SUM = -49.575461 Ha @@ ION_ION = -478.596300 Ha -@@ ELECTROSTATIC = -176.358689 Ha -@@ VXC = -95.935598 Ha -@@ EXC = -72.987447 Ha -@@ HUBBARD ENERGY = 0.158569 Ha -@@ TOTAL ENERGY = -677.734675 Ha -@@ estimated error = 8.65e-04 Ha -@@ TOTAL MAGNETIZATION = 0.00055629 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 8.50479044 Bohr mag/cell +@@ ELECTROSTATIC = -176.352040 Ha +@@ VXC = -95.952527 Ha +@@ EXC = -72.999572 Ha +@@ HUBBARD ENERGY = 0.157138 Ha +@@ TOTAL ENERGY = -677.731272 Ha +@@ estimated error = 3.35e-03 Ha +@@ TOTAL MAGNETIZATION = 0.00032376 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 9.07871482 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 7/100 step time: 1.54 scf time: 11.32 secs RMS[dV]: 2.40e-03 RMS[+U_occ]: 1.21e-03] + quench: [md: 0/100 scf: 7/100 step time: 2.43 scf time: 20.79 secs RMS[dV]: 4.39e-03 RMS[+U_occ]: 1.53e-03] -average potential = -8.28e-15 +average potential = -9.02e-16 +Davidson converged in 3 steps +Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 15.29095114 eV -@@ EIGENVALUE SUM = -49.288212 Ha +FERMI ENERGY = 15.28561875 eV +@@ EIGENVALUE SUM = -49.382892 Ha @@ ION_ION = -478.596300 Ha -@@ ELECTROSTATIC = -176.647869 Ha -@@ VXC = -95.947387 Ha -@@ EXC = -72.997110 Ha -@@ HUBBARD ENERGY = 0.158160 Ha -@@ TOTAL ENERGY = -677.736742 Ha -@@ estimated error = 5.74e-04 Ha -@@ TOTAL MAGNETIZATION = 0.00012437 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 7.80593283 Bohr mag/cell +@@ ELECTROSTATIC = -176.550381 Ha +@@ VXC = -95.942297 Ha +@@ EXC = -72.992840 Ha +@@ HUBBARD ENERGY = 0.157313 Ha +@@ TOTAL ENERGY = -677.735843 Ha +@@ estimated error = 5.66e-04 Ha +@@ TOTAL MAGNETIZATION = 0.00012742 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 8.19540138 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 8/100 step time: 1.50 scf time: 12.82 secs RMS[dV]: 1.67e-03 RMS[+U_occ]: 2.05e-04] + quench: [md: 0/100 scf: 8/100 step time: 2.87 scf time: 23.66 secs RMS[dV]: 1.72e-03 RMS[+U_occ]: 5.32e-05] -average potential = -2.95e-15 +average potential = -7.96e-16 +Davidson converged in 2 steps +Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 15.28170972 eV -@@ EIGENVALUE SUM = -49.403383 Ha +FERMI ENERGY = 15.28172435 eV +@@ EIGENVALUE SUM = -49.408953 Ha @@ ION_ION = -478.596300 Ha -@@ ELECTROSTATIC = -176.526671 Ha -@@ VXC = -95.928860 Ha -@@ EXC = -72.983236 Ha -@@ HUBBARD ENERGY = 0.159340 Ha -@@ TOTAL ENERGY = -677.736736 Ha -@@ estimated error = 4.01e-04 Ha -@@ TOTAL MAGNETIZATION = 0.00005173 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 7.69402505 Bohr mag/cell +@@ ELECTROSTATIC = -176.521750 Ha +@@ VXC = -95.932765 Ha +@@ EXC = -72.986024 Ha +@@ HUBBARD ENERGY = 0.158807 Ha +@@ TOTAL ENERGY = -677.736590 Ha +@@ estimated error = 3.97e-04 Ha +@@ TOTAL MAGNETIZATION = 0.00004606 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 7.83209171 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 9/100 step time: 1.22 scf time: 14.04 secs RMS[dV]: 2.14e-03 RMS[+U_occ]: 3.40e-04] + quench: [md: 0/100 scf: 9/100 step time: 2.00 scf time: 25.66 secs RMS[dV]: 2.41e-03 RMS[+U_occ]: 5.57e-04] -average potential = 5.94e-17 +average potential = 3.53e-15 +Davidson converged in 3 steps +Davidson converged in 4 steps Davidson converged in 3 steps -FERMI ENERGY = 15.28120401 eV -@@ EIGENVALUE SUM = -49.407748 Ha +FERMI ENERGY = 15.28191455 eV +@@ EIGENVALUE SUM = -49.415154 Ha @@ ION_ION = -478.596300 Ha -@@ ELECTROSTATIC = -176.523217 Ha -@@ VXC = -95.927184 Ha -@@ EXC = -72.981997 Ha -@@ HUBBARD ENERGY = 0.159725 Ha -@@ TOTAL ENERGY = -677.736758 Ha -@@ estimated error = 4.47e-06 Ha -@@ TOTAL MAGNETIZATION = 0.00004520 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 7.67857677 Bohr mag/cell +@@ ELECTROSTATIC = -176.516014 Ha +@@ VXC = -95.929299 Ha +@@ EXC = -72.983541 Ha +@@ HUBBARD ENERGY = 0.159692 Ha +@@ TOTAL ENERGY = -677.736748 Ha +@@ estimated error = 1.45e-05 Ha +@@ TOTAL MAGNETIZATION = 0.00002421 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 7.72180417 Bohr mag/cell Charge density mixing: Broyden WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 2 files = 7.8 Mb -WriteData: writing took 0.1 seconds, writing speed 82.060 Mbps -WriteRestart: writing took 0.1 seconds +WriteData: total size of each of the 4 files = 12.4 Mb +WriteData: writing took 0.2 seconds, writing speed 69.240 Mbps +WriteRestart: writing took 0.4 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 @@ -1075,33 +1173,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 0 10 0] -89.0432 [1.000] -89.0405 [1.000] -87.4800 [1.000] -87.4794 [1.000] -50.0044 [1.000] -[kpt 0 10 1] -50.0044 [1.000] -50.0003 [1.000] -49.9979 [1.000] -49.9903 [1.000] -49.9903 [1.000] -[kpt 0 10 2] -48.1494 [1.000] -48.1494 [1.000] -48.1442 [1.000] -48.1417 [1.000] -48.1340 [1.000] -[kpt 0 10 3] -48.1340 [1.000] -4.1866 [1.000] -3.1922 [1.000] -2.8329 [1.000] -2.4556 [1.000] -[kpt 0 10 4] 7.8353 [1.000] 7.9339 [1.000] 7.9339 [1.000] 8.3232 [1.000] 8.7255 [1.000] -[kpt 0 10 5] 8.7255 [1.000] 8.7288 [1.000] 8.8034 [1.000] 8.8564 [1.000] 8.8972 [1.000] -[kpt 0 10 6] 8.8972 [1.000] 9.3268 [1.000] 9.3743 [1.000] 9.7453 [1.000] 10.5031 [1.000] -[kpt 0 10 7] 10.5031 [1.000] 10.6181 [1.000] 10.6181 [1.000] 11.0038 [1.000] 11.5371 [1.000] -[kpt 0 10 8] 11.5683 [1.000] 11.5683 [1.000] 11.5810 [1.000] 11.5810 [1.000] 11.6167 [1.000] -[kpt 0 10 9] 13.0052 [1.000] 13.0138 [1.000] 13.0138 [1.000] 15.7960 [0.000] 16.0997 [0.000] -[kpt 0 10 10] 16.1188 [0.000] 16.3898 [0.000] 17.1390 [0.000] 21.1660 [0.000] 21.3855 [0.000] +[kpt 0 10 0] -89.0585 [1.000] -89.0557 [1.000] -87.4761 [1.000] -87.4755 [1.000] -50.0187 [1.000] +[kpt 0 10 1] -50.0187 [1.000] -50.0144 [1.000] -50.0120 [1.000] -50.0045 [1.000] -50.0045 [1.000] +[kpt 0 10 2] -48.1468 [1.000] -48.1468 [1.000] -48.1417 [1.000] -48.1392 [1.000] -48.1314 [1.000] +[kpt 0 10 3] -48.1314 [1.000] -4.1806 [1.000] -3.1842 [1.000] -2.8262 [1.000] -2.4497 [1.000] +[kpt 0 10 4] 7.8265 [1.000] 7.9266 [1.000] 7.9266 [1.000] 8.3128 [1.000] 8.7296 [1.000] +[kpt 0 10 5] 8.7296 [1.000] 8.7328 [1.000] 8.7935 [1.000] 8.8472 [1.000] 8.8876 [1.000] +[kpt 0 10 6] 8.8876 [1.000] 9.3179 [1.000] 9.3730 [1.000] 9.7332 [1.000] 10.5000 [1.000] +[kpt 0 10 7] 10.5000 [1.000] 10.6168 [1.000] 10.6168 [1.000] 11.0046 [1.000] 11.5422 [1.000] +[kpt 0 10 8] 11.5746 [1.000] 11.5746 [1.000] 11.5870 [1.000] 11.5870 [1.000] 11.6236 [1.000] +[kpt 0 10 9] 13.0124 [1.000] 13.0207 [1.000] 13.0207 [1.000] 15.8019 [0.000] 16.1053 [0.000] +[kpt 0 10 10] 16.1244 [0.000] 16.3959 [0.000] 17.1408 [0.000] 21.1635 [0.000] 21.3844 [0.000] [kpt 0 10 11] 21.5943 [0.000] ------------ SPIN DOWN -------------- -[kpt 0 10 0] -89.0433 [1.000] -89.0406 [1.000] -87.4798 [1.000] -87.4792 [1.000] -50.0045 [1.000] -[kpt 0 10 1] -50.0045 [1.000] -50.0005 [1.000] -49.9980 [1.000] -49.9903 [1.000] -49.9903 [1.000] -[kpt 0 10 2] -48.1492 [1.000] -48.1492 [1.000] -48.1440 [1.000] -48.1415 [1.000] -48.1338 [1.000] -[kpt 0 10 3] -48.1338 [1.000] -4.1866 [1.000] -3.1916 [1.000] -2.8330 [1.000] -2.4563 [1.000] -[kpt 0 10 4] 7.8353 [1.000] 7.9339 [1.000] 7.9339 [1.000] 8.3232 [1.000] 8.7255 [1.000] -[kpt 0 10 5] 8.7255 [1.000] 8.7288 [1.000] 8.8033 [1.000] 8.8563 [1.000] 8.8971 [1.000] -[kpt 0 10 6] 8.8971 [1.000] 9.3269 [1.000] 9.3743 [1.000] 9.7453 [1.000] 10.5032 [1.000] -[kpt 0 10 7] 10.5032 [1.000] 10.6182 [1.000] 10.6182 [1.000] 11.0039 [1.000] 11.5365 [1.000] -[kpt 0 10 8] 11.5684 [1.000] 11.5684 [1.000] 11.5810 [1.000] 11.5810 [1.000] 11.6172 [1.000] -[kpt 0 10 9] 13.0052 [1.000] 13.0136 [1.000] 13.0136 [1.000] 15.7960 [0.000] 16.0998 [0.000] -[kpt 0 10 10] 16.1189 [0.000] 16.3898 [0.000] 17.1390 [0.000] 21.1660 [0.000] 21.3855 [0.000] -[kpt 0 10 11] 21.5944 [0.000] +[kpt 0 10 0] -89.0579 [1.000] -89.0552 [1.000] -87.4766 [1.000] -87.4760 [1.000] -50.0181 [1.000] +[kpt 0 10 1] -50.0181 [1.000] -50.0140 [1.000] -50.0115 [1.000] -50.0040 [1.000] -50.0040 [1.000] +[kpt 0 10 2] -48.1473 [1.000] -48.1473 [1.000] -48.1421 [1.000] -48.1396 [1.000] -48.1319 [1.000] +[kpt 0 10 3] -48.1319 [1.000] -4.1807 [1.000] -3.1850 [1.000] -2.8262 [1.000] -2.4489 [1.000] +[kpt 0 10 4] 7.8267 [1.000] 7.9268 [1.000] 7.9268 [1.000] 8.3133 [1.000] 8.7295 [1.000] +[kpt 0 10 5] 8.7295 [1.000] 8.7328 [1.000] 8.7939 [1.000] 8.8475 [1.000] 8.8879 [1.000] +[kpt 0 10 6] 8.8879 [1.000] 9.3183 [1.000] 9.3728 [1.000] 9.7336 [1.000] 10.4999 [1.000] +[kpt 0 10 7] 10.4999 [1.000] 10.6166 [1.000] 10.6166 [1.000] 11.0042 [1.000] 11.5429 [1.000] +[kpt 0 10 8] 11.5745 [1.000] 11.5745 [1.000] 11.5870 [1.000] 11.5870 [1.000] 11.6229 [1.000] +[kpt 0 10 9] 13.0123 [1.000] 13.0207 [1.000] 13.0207 [1.000] 15.8021 [0.000] 16.1049 [0.000] +[kpt 0 10 10] 16.1239 [0.000] 16.3960 [0.000] 17.1408 [0.000] 21.1637 [0.000] 21.3844 [0.000] +[kpt 0 10 11] 21.5942 [0.000] @@ -1111,33 +1209,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 1 10 0] -89.0441 [1.000] -89.0415 [1.000] -87.4790 [1.000] -87.4774 [1.000] -50.0062 [1.000] -[kpt 1 10 1] -50.0062 [1.000] -50.0002 [1.000] -49.9968 [1.000] -49.9908 [1.000] -49.9908 [1.000] -[kpt 1 10 2] -48.1513 [1.000] -48.1513 [1.000] -48.1443 [1.000] -48.1436 [1.000] -48.1345 [1.000] -[kpt 1 10 3] -48.1345 [1.000] -3.6025 [1.000] -3.1751 [1.000] -3.1456 [1.000] -2.0872 [1.000] -[kpt 1 10 4] 6.7251 [1.000] 6.9920 [1.000] 7.6535 [1.000] 7.6535 [1.000] 8.0482 [1.000] -[kpt 1 10 5] 8.2172 [1.000] 8.2172 [1.000] 8.3221 [1.000] 8.8360 [1.000] 8.8360 [1.000] -[kpt 1 10 6] 9.1508 [1.000] 9.3354 [1.000] 9.7448 [1.000] 9.7555 [1.000] 9.8149 [1.000] -[kpt 1 10 7] 9.8149 [1.000] 10.5474 [1.000] 11.0034 [1.000] 11.3502 [1.000] 11.3502 [1.000] -[kpt 1 10 8] 11.7450 [1.000] 11.7450 [1.000] 12.0971 [1.000] 12.7048 [1.000] 12.8467 [1.000] -[kpt 1 10 9] 12.8467 [1.000] 12.8580 [1.000] 12.8580 [1.000] 15.7925 [0.000] 16.3834 [0.000] -[kpt 1 10 10] 16.5694 [0.000] 16.8682 [0.000] 20.9000 [0.000] 21.2828 [0.000] 23.6639 [0.000] -[kpt 1 10 11] 24.1226 [0.000] +[kpt 1 10 0] -89.0593 [1.000] -89.0568 [1.000] -87.4751 [1.000] -87.4735 [1.000] -50.0204 [1.000] +[kpt 1 10 1] -50.0204 [1.000] -50.0143 [1.000] -50.0109 [1.000] -50.0050 [1.000] -50.0050 [1.000] +[kpt 1 10 2] -48.1487 [1.000] -48.1487 [1.000] -48.1418 [1.000] -48.1410 [1.000] -48.1319 [1.000] +[kpt 1 10 3] -48.1319 [1.000] -3.5949 [1.000] -3.1699 [1.000] -3.1378 [1.000] -2.0809 [1.000] +[kpt 1 10 4] 6.7200 [1.000] 6.9860 [1.000] 7.6473 [1.000] 7.6473 [1.000] 8.0377 [1.000] +[kpt 1 10 5] 8.2200 [1.000] 8.2200 [1.000] 8.3117 [1.000] 8.8262 [1.000] 8.8262 [1.000] +[kpt 1 10 6] 9.1513 [1.000] 9.3265 [1.000] 9.7327 [1.000] 9.7613 [1.000] 9.8169 [1.000] +[kpt 1 10 7] 9.8169 [1.000] 10.5539 [1.000] 11.0042 [1.000] 11.3488 [1.000] 11.3488 [1.000] +[kpt 1 10 8] 11.7491 [1.000] 11.7491 [1.000] 12.0967 [1.000] 12.7045 [1.000] 12.8497 [1.000] +[kpt 1 10 9] 12.8497 [1.000] 12.8652 [1.000] 12.8652 [1.000] 15.7985 [0.000] 16.3895 [0.000] +[kpt 1 10 10] 16.5746 [0.000] 16.8734 [0.000] 20.9027 [0.000] 21.2872 [0.000] 23.6635 [0.000] +[kpt 1 10 11] 24.1248 [0.000] ------------ SPIN DOWN -------------- -[kpt 1 10 0] -89.0442 [1.000] -89.0417 [1.000] -87.4788 [1.000] -87.4772 [1.000] -50.0062 [1.000] -[kpt 1 10 1] -50.0062 [1.000] -50.0003 [1.000] -49.9970 [1.000] -49.9908 [1.000] -49.9908 [1.000] -[kpt 1 10 2] -48.1511 [1.000] -48.1511 [1.000] -48.1442 [1.000] -48.1434 [1.000] -48.1343 [1.000] -[kpt 1 10 3] -48.1343 [1.000] -3.6019 [1.000] -3.1757 [1.000] -3.1450 [1.000] -2.0879 [1.000] -[kpt 1 10 4] 6.7248 [1.000] 6.9918 [1.000] 7.6534 [1.000] 7.6534 [1.000] 8.0482 [1.000] -[kpt 1 10 5] 8.2175 [1.000] 8.2175 [1.000] 8.3221 [1.000] 8.8359 [1.000] 8.8359 [1.000] -[kpt 1 10 6] 9.1509 [1.000] 9.3355 [1.000] 9.7448 [1.000] 9.7559 [1.000] 9.8151 [1.000] -[kpt 1 10 7] 9.8151 [1.000] 10.5478 [1.000] 11.0035 [1.000] 11.3498 [1.000] 11.3498 [1.000] -[kpt 1 10 8] 11.7453 [1.000] 11.7453 [1.000] 12.0969 [1.000] 12.7044 [1.000] 12.8462 [1.000] -[kpt 1 10 9] 12.8462 [1.000] 12.8585 [1.000] 12.8585 [1.000] 15.7925 [0.000] 16.3834 [0.000] -[kpt 1 10 10] 16.5694 [0.000] 16.8683 [0.000] 20.8999 [0.000] 21.2830 [0.000] 23.6637 [0.000] -[kpt 1 10 11] 24.1227 [0.000] +[kpt 1 10 0] -89.0588 [1.000] -89.0562 [1.000] -87.4756 [1.000] -87.4740 [1.000] -50.0198 [1.000] +[kpt 1 10 1] -50.0198 [1.000] -50.0138 [1.000] -50.0105 [1.000] -50.0044 [1.000] -50.0044 [1.000] +[kpt 1 10 2] -48.1492 [1.000] -48.1492 [1.000] -48.1423 [1.000] -48.1415 [1.000] -48.1324 [1.000] +[kpt 1 10 3] -48.1324 [1.000] -3.5956 [1.000] -3.1692 [1.000] -3.1386 [1.000] -2.0800 [1.000] +[kpt 1 10 4] 6.7204 [1.000] 6.9864 [1.000] 7.6476 [1.000] 7.6476 [1.000] 8.0380 [1.000] +[kpt 1 10 5] 8.2196 [1.000] 8.2196 [1.000] 8.3122 [1.000] 8.8265 [1.000] 8.8265 [1.000] +[kpt 1 10 6] 9.1510 [1.000] 9.3268 [1.000] 9.7331 [1.000] 9.7608 [1.000] 9.8165 [1.000] +[kpt 1 10 7] 9.8165 [1.000] 10.5532 [1.000] 11.0038 [1.000] 11.3494 [1.000] 11.3494 [1.000] +[kpt 1 10 8] 11.7485 [1.000] 11.7485 [1.000] 12.0970 [1.000] 12.7051 [1.000] 12.8504 [1.000] +[kpt 1 10 9] 12.8504 [1.000] 12.8645 [1.000] 12.8645 [1.000] 15.7987 [0.000] 16.3897 [0.000] +[kpt 1 10 10] 16.5743 [0.000] 16.8730 [0.000] 20.9030 [0.000] 21.2869 [0.000] 23.6638 [0.000] +[kpt 1 10 11] 24.1245 [0.000] @@ -1147,33 +1245,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.500000 0 ------------- SPIN UP --------------- -[kpt 2 10 0] -89.0415 [1.000] -89.0415 [1.000] -87.4795 [1.000] -87.4795 [1.000] -50.0002 [1.000] -[kpt 2 10 1] -50.0002 [1.000] -49.9985 [1.000] -49.9985 [1.000] -49.9975 [1.000] -49.9975 [1.000] -[kpt 2 10 2] -48.1441 [1.000] -48.1441 [1.000] -48.1428 [1.000] -48.1428 [1.000] -48.1419 [1.000] -[kpt 2 10 3] -48.1419 [1.000] -3.3941 [1.000] -3.3940 [1.000] -2.6286 [1.000] -2.6285 [1.000] -[kpt 2 10 4] 6.8376 [1.000] 6.8376 [1.000] 7.8412 [1.000] 7.8412 [1.000] 7.8530 [1.000] -[kpt 2 10 5] 7.8530 [1.000] 8.4236 [1.000] 8.4236 [1.000] 8.8212 [1.000] 8.8212 [1.000] -[kpt 2 10 6] 9.3868 [1.000] 9.3868 [1.000] 9.4192 [1.000] 9.4193 [1.000] 10.1751 [1.000] -[kpt 2 10 7] 10.1752 [1.000] 10.5467 [1.000] 10.5467 [1.000] 11.5220 [1.000] 11.5220 [1.000] -[kpt 2 10 8] 11.5655 [1.000] 11.5655 [1.000] 12.4033 [1.000] 12.4033 [1.000] 12.8551 [1.000] -[kpt 2 10 9] 12.8552 [1.000] 12.8811 [1.000] 12.8812 [1.000] 16.1108 [0.000] 16.1108 [0.000] -[kpt 2 10 10] 16.7118 [0.000] 16.7119 [0.000] 21.0808 [0.000] 21.0808 [0.000] 23.9061 [0.000] -[kpt 2 10 11] 23.9062 [0.000] +[kpt 2 10 0] -89.0568 [1.000] -89.0568 [1.000] -87.4756 [1.000] -87.4756 [1.000] -50.0143 [1.000] +[kpt 2 10 1] -50.0143 [1.000] -50.0127 [1.000] -50.0127 [1.000] -50.0117 [1.000] -50.0117 [1.000] +[kpt 2 10 2] -48.1416 [1.000] -48.1416 [1.000] -48.1403 [1.000] -48.1403 [1.000] -48.1394 [1.000] +[kpt 2 10 3] -48.1394 [1.000] -3.3874 [1.000] -3.3873 [1.000] -2.6218 [1.000] -2.6218 [1.000] +[kpt 2 10 4] 6.8328 [1.000] 6.8328 [1.000] 7.8371 [1.000] 7.8372 [1.000] 7.8490 [1.000] +[kpt 2 10 5] 7.8490 [1.000] 8.4153 [1.000] 8.4153 [1.000] 8.8117 [1.000] 8.8117 [1.000] +[kpt 2 10 6] 9.3845 [1.000] 9.3845 [1.000] 9.4169 [1.000] 9.4169 [1.000] 10.1793 [1.000] +[kpt 2 10 7] 10.1793 [1.000] 10.5444 [1.000] 10.5444 [1.000] 11.5241 [1.000] 11.5241 [1.000] +[kpt 2 10 8] 11.5675 [1.000] 11.5675 [1.000] 12.4044 [1.000] 12.4044 [1.000] 12.8602 [1.000] +[kpt 2 10 9] 12.8603 [1.000] 12.8861 [1.000] 12.8861 [1.000] 16.1166 [0.000] 16.1166 [0.000] +[kpt 2 10 10] 16.7172 [0.000] 16.7172 [0.000] 21.0843 [0.000] 21.0843 [0.000] 23.9071 [0.000] +[kpt 2 10 11] 23.9071 [0.000] ------------ SPIN DOWN -------------- -[kpt 2 10 0] -89.0416 [1.000] -89.0416 [1.000] -87.4793 [1.000] -87.4793 [1.000] -50.0004 [1.000] -[kpt 2 10 1] -50.0004 [1.000] -49.9985 [1.000] -49.9985 [1.000] -49.9976 [1.000] -49.9976 [1.000] -[kpt 2 10 2] -48.1440 [1.000] -48.1440 [1.000] -48.1427 [1.000] -48.1427 [1.000] -48.1418 [1.000] -[kpt 2 10 3] -48.1418 [1.000] -3.3940 [1.000] -3.3939 [1.000] -2.6287 [1.000] -2.6286 [1.000] -[kpt 2 10 4] 6.8377 [1.000] 6.8378 [1.000] 7.8413 [1.000] 7.8413 [1.000] 7.8530 [1.000] -[kpt 2 10 5] 7.8530 [1.000] 8.4236 [1.000] 8.4236 [1.000] 8.8212 [1.000] 8.8212 [1.000] -[kpt 2 10 6] 9.3867 [1.000] 9.3867 [1.000] 9.4192 [1.000] 9.4192 [1.000] 10.1747 [1.000] -[kpt 2 10 7] 10.1747 [1.000] 10.5468 [1.000] 10.5468 [1.000] 11.5221 [1.000] 11.5222 [1.000] -[kpt 2 10 8] 11.5657 [1.000] 11.5657 [1.000] 12.4036 [1.000] 12.4036 [1.000] 12.8550 [1.000] -[kpt 2 10 9] 12.8551 [1.000] 12.8810 [1.000] 12.8810 [1.000] 16.1109 [0.000] 16.1109 [0.000] -[kpt 2 10 10] 16.7119 [0.000] 16.7119 [0.000] 21.0808 [0.000] 21.0808 [0.000] 23.9061 [0.000] -[kpt 2 10 11] 23.9061 [0.000] +[kpt 2 10 0] -89.0562 [1.000] -89.0562 [1.000] -87.4761 [1.000] -87.4761 [1.000] -50.0139 [1.000] +[kpt 2 10 1] -50.0139 [1.000] -50.0122 [1.000] -50.0122 [1.000] -50.0112 [1.000] -50.0112 [1.000] +[kpt 2 10 2] -48.1421 [1.000] -48.1420 [1.000] -48.1408 [1.000] -48.1407 [1.000] -48.1399 [1.000] +[kpt 2 10 3] -48.1398 [1.000] -3.3875 [1.000] -3.3875 [1.000] -2.6217 [1.000] -2.6217 [1.000] +[kpt 2 10 4] 6.8329 [1.000] 6.8329 [1.000] 7.8372 [1.000] 7.8372 [1.000] 7.8490 [1.000] +[kpt 2 10 5] 7.8491 [1.000] 8.4155 [1.000] 8.4155 [1.000] 8.8120 [1.000] 8.8120 [1.000] +[kpt 2 10 6] 9.3845 [1.000] 9.3846 [1.000] 9.4170 [1.000] 9.4170 [1.000] 10.1798 [1.000] +[kpt 2 10 7] 10.1798 [1.000] 10.5442 [1.000] 10.5442 [1.000] 11.5238 [1.000] 11.5238 [1.000] +[kpt 2 10 8] 11.5673 [1.000] 11.5673 [1.000] 12.4042 [1.000] 12.4042 [1.000] 12.8603 [1.000] +[kpt 2 10 9] 12.8603 [1.000] 12.8862 [1.000] 12.8862 [1.000] 16.1163 [0.000] 16.1163 [0.000] +[kpt 2 10 10] 16.7172 [0.000] 16.7172 [0.000] 21.0843 [0.000] 21.0843 [0.000] 23.9071 [0.000] +[kpt 2 10 11] 23.9071 [0.000] @@ -1183,33 +1281,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.500000 0 ------------- SPIN UP --------------- -[kpt 3 10 0] -89.0443 [1.000] -89.0443 [1.000] -87.4810 [1.000] -87.4810 [1.000] -49.9993 [1.000] -[kpt 3 10 1] -49.9993 [1.000] -49.9989 [1.000] -49.9989 [1.000] -49.9980 [1.000] -49.9980 [1.000] -[kpt 3 10 2] -48.1438 [1.000] -48.1438 [1.000] -48.1436 [1.000] -48.1436 [1.000] -48.1415 [1.000] -[kpt 3 10 3] -48.1415 [1.000] -3.0462 [1.000] -3.0462 [1.000] -2.6194 [1.000] -2.6192 [1.000] -[kpt 3 10 4] 6.5612 [1.000] 6.5612 [1.000] 6.6884 [1.000] 6.6884 [1.000] 7.2896 [1.000] -[kpt 3 10 5] 7.2896 [1.000] 7.8696 [1.000] 7.8696 [1.000] 7.9228 [1.000] 7.9228 [1.000] -[kpt 3 10 6] 9.6303 [1.000] 9.6303 [1.000] 9.8938 [1.000] 9.8938 [1.000] 9.9073 [1.000] -[kpt 3 10 7] 9.9073 [1.000] 11.0706 [1.000] 11.0706 [1.000] 11.3612 [1.000] 11.3612 [1.000] -[kpt 3 10 8] 12.1171 [1.000] 12.1171 [1.000] 12.5649 [1.000] 12.5649 [1.000] 12.7230 [1.000] -[kpt 3 10 9] 12.7231 [1.000] 14.7261 [1.000] 14.7261 [1.000] 16.3292 [0.000] 16.3292 [0.000] -[kpt 3 10 10] 17.9658 [0.000] 17.9659 [0.000] 22.5301 [0.000] 22.5302 [0.000] 22.6902 [0.000] -[kpt 3 10 11] 22.6902 [0.000] +[kpt 3 10 0] -89.0596 [1.000] -89.0596 [1.000] -87.4771 [1.000] -87.4771 [1.000] -50.0135 [1.000] +[kpt 3 10 1] -50.0135 [1.000] -50.0130 [1.000] -50.0130 [1.000] -50.0122 [1.000] -50.0122 [1.000] +[kpt 3 10 2] -48.1412 [1.000] -48.1412 [1.000] -48.1411 [1.000] -48.1411 [1.000] -48.1390 [1.000] +[kpt 3 10 3] -48.1390 [1.000] -3.0380 [1.000] -3.0380 [1.000] -2.6137 [1.000] -2.6137 [1.000] +[kpt 3 10 4] 6.5593 [1.000] 6.5593 [1.000] 6.6823 [1.000] 6.6823 [1.000] 7.2863 [1.000] +[kpt 3 10 5] 7.2863 [1.000] 7.8652 [1.000] 7.8653 [1.000] 7.9176 [1.000] 7.9176 [1.000] +[kpt 3 10 6] 9.6256 [1.000] 9.6256 [1.000] 9.8902 [1.000] 9.8902 [1.000] 9.9038 [1.000] +[kpt 3 10 7] 9.9038 [1.000] 11.0667 [1.000] 11.0667 [1.000] 11.3677 [1.000] 11.3677 [1.000] +[kpt 3 10 8] 12.1189 [1.000] 12.1189 [1.000] 12.5692 [1.000] 12.5692 [1.000] 12.7251 [1.000] +[kpt 3 10 9] 12.7252 [1.000] 14.7292 [1.000] 14.7292 [1.000] 16.3349 [0.000] 16.3349 [0.000] +[kpt 3 10 10] 17.9718 [0.000] 17.9718 [0.000] 22.5334 [0.000] 22.5334 [0.000] 22.6929 [0.000] +[kpt 3 10 11] 22.6929 [0.000] ------------ SPIN DOWN -------------- -[kpt 3 10 0] -89.0445 [1.000] -89.0445 [1.000] -87.4809 [1.000] -87.4808 [1.000] -49.9994 [1.000] -[kpt 3 10 1] -49.9994 [1.000] -49.9991 [1.000] -49.9991 [1.000] -49.9981 [1.000] -49.9980 [1.000] -[kpt 3 10 2] -48.1436 [1.000] -48.1436 [1.000] -48.1434 [1.000] -48.1434 [1.000] -48.1414 [1.000] -[kpt 3 10 3] -48.1414 [1.000] -3.0457 [1.000] -3.0455 [1.000] -2.6199 [1.000] -2.6199 [1.000] -[kpt 3 10 4] 6.5612 [1.000] 6.5612 [1.000] 6.6883 [1.000] 6.6883 [1.000] 7.2895 [1.000] -[kpt 3 10 5] 7.2895 [1.000] 7.8697 [1.000] 7.8698 [1.000] 7.9227 [1.000] 7.9227 [1.000] -[kpt 3 10 6] 9.6304 [1.000] 9.6304 [1.000] 9.8938 [1.000] 9.8938 [1.000] 9.9073 [1.000] -[kpt 3 10 7] 9.9073 [1.000] 11.0706 [1.000] 11.0706 [1.000] 11.3611 [1.000] 11.3612 [1.000] -[kpt 3 10 8] 12.1171 [1.000] 12.1172 [1.000] 12.5652 [1.000] 12.5653 [1.000] 12.7227 [1.000] -[kpt 3 10 9] 12.7227 [1.000] 14.7260 [1.000] 14.7261 [1.000] 16.3292 [0.000] 16.3292 [0.000] -[kpt 3 10 10] 17.9659 [0.000] 17.9659 [0.000] 22.5302 [0.000] 22.5303 [0.000] 22.6901 [0.000] -[kpt 3 10 11] 22.6901 [0.000] +[kpt 3 10 0] -89.0590 [1.000] -89.0590 [1.000] -87.4777 [1.000] -87.4776 [1.000] -50.0130 [1.000] +[kpt 3 10 1] -50.0130 [1.000] -50.0126 [1.000] -50.0126 [1.000] -50.0117 [1.000] -50.0117 [1.000] +[kpt 3 10 2] -48.1417 [1.000] -48.1416 [1.000] -48.1416 [1.000] -48.1415 [1.000] -48.1395 [1.000] +[kpt 3 10 3] -48.1394 [1.000] -3.0388 [1.000] -3.0388 [1.000] -2.6130 [1.000] -2.6130 [1.000] +[kpt 3 10 4] 6.5594 [1.000] 6.5595 [1.000] 6.6826 [1.000] 6.6826 [1.000] 7.2865 [1.000] +[kpt 3 10 5] 7.2865 [1.000] 7.8652 [1.000] 7.8652 [1.000] 7.9179 [1.000] 7.9179 [1.000] +[kpt 3 10 6] 9.6257 [1.000] 9.6257 [1.000] 9.8901 [1.000] 9.8901 [1.000] 9.9038 [1.000] +[kpt 3 10 7] 9.9038 [1.000] 11.0669 [1.000] 11.0669 [1.000] 11.3677 [1.000] 11.3677 [1.000] +[kpt 3 10 8] 12.1187 [1.000] 12.1187 [1.000] 12.5687 [1.000] 12.5687 [1.000] 12.7256 [1.000] +[kpt 3 10 9] 12.7256 [1.000] 14.7293 [1.000] 14.7293 [1.000] 16.3349 [0.000] 16.3350 [0.000] +[kpt 3 10 10] 17.9716 [0.000] 17.9716 [0.000] 22.5333 [0.000] 22.5333 [0.000] 22.6930 [0.000] +[kpt 3 10 11] 22.6930 [0.000] @@ -1219,33 +1317,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.500000 0.500000 0 ------------- SPIN UP --------------- -[kpt 4 10 0] -89.0444 [1.000] -89.0443 [1.000] -87.4810 [1.000] -87.4810 [1.000] -50.0060 [1.000] -[kpt 4 10 1] -50.0060 [1.000] -50.0010 [1.000] -50.0010 [1.000] -49.9884 [1.000] -49.9884 [1.000] -[kpt 4 10 2] -48.1524 [1.000] -48.1524 [1.000] -48.1451 [1.000] -48.1451 [1.000] -48.1323 [1.000] -[kpt 4 10 3] -48.1323 [1.000] -2.9213 [1.000] -2.9212 [1.000] -2.7460 [1.000] -2.7460 [1.000] -[kpt 4 10 4] 6.3540 [1.000] 6.3540 [1.000] 6.6673 [1.000] 6.6674 [1.000] 7.6326 [1.000] -[kpt 4 10 5] 7.6326 [1.000] 7.7653 [1.000] 7.7653 [1.000] 8.3603 [1.000] 8.3603 [1.000] -[kpt 4 10 6] 9.1492 [1.000] 9.1492 [1.000] 9.2209 [1.000] 9.2209 [1.000] 10.4328 [1.000] -[kpt 4 10 7] 10.4328 [1.000] 11.3889 [1.000] 11.3889 [1.000] 11.5883 [1.000] 11.5883 [1.000] -[kpt 4 10 8] 11.8349 [1.000] 11.8349 [1.000] 12.4293 [1.000] 12.4293 [1.000] 12.8025 [1.000] -[kpt 4 10 9] 12.8026 [1.000] 14.6904 [1.000] 14.6904 [1.000] 16.3221 [0.000] 16.3221 [0.000] -[kpt 4 10 10] 17.9834 [0.000] 17.9834 [0.000] 22.5651 [0.000] 22.5651 [0.000] 22.6494 [0.000] -[kpt 4 10 11] 22.6494 [0.000] +[kpt 4 10 0] -89.0596 [1.000] -89.0596 [1.000] -87.4771 [1.000] -87.4771 [1.000] -50.0202 [1.000] +[kpt 4 10 1] -50.0202 [1.000] -50.0151 [1.000] -50.0151 [1.000] -50.0026 [1.000] -50.0026 [1.000] +[kpt 4 10 2] -48.1499 [1.000] -48.1499 [1.000] -48.1425 [1.000] -48.1425 [1.000] -48.1298 [1.000] +[kpt 4 10 3] -48.1298 [1.000] -2.9162 [1.000] -2.9162 [1.000] -2.7373 [1.000] -2.7373 [1.000] +[kpt 4 10 4] 6.3506 [1.000] 6.3506 [1.000] 6.6615 [1.000] 6.6615 [1.000] 7.6259 [1.000] +[kpt 4 10 5] 7.6259 [1.000] 7.7676 [1.000] 7.7676 [1.000] 8.3619 [1.000] 8.3619 [1.000] +[kpt 4 10 6] 9.1386 [1.000] 9.1386 [1.000] 9.2093 [1.000] 9.2093 [1.000] 10.4335 [1.000] +[kpt 4 10 7] 10.4335 [1.000] 11.3947 [1.000] 11.3947 [1.000] 11.5857 [1.000] 11.5857 [1.000] +[kpt 4 10 8] 11.8369 [1.000] 11.8369 [1.000] 12.4311 [1.000] 12.4311 [1.000] 12.8065 [1.000] +[kpt 4 10 9] 12.8065 [1.000] 14.6947 [1.000] 14.6947 [1.000] 16.3275 [0.000] 16.3275 [0.000] +[kpt 4 10 10] 17.9892 [0.000] 17.9892 [0.000] 22.5687 [0.000] 22.5687 [0.000] 22.6517 [0.000] +[kpt 4 10 11] 22.6517 [0.000] ------------ SPIN DOWN -------------- -[kpt 4 10 0] -89.0445 [1.000] -89.0445 [1.000] -87.4809 [1.000] -87.4808 [1.000] -50.0060 [1.000] -[kpt 4 10 1] -50.0060 [1.000] -50.0012 [1.000] -50.0012 [1.000] -49.9884 [1.000] -49.9884 [1.000] -[kpt 4 10 2] -48.1523 [1.000] -48.1523 [1.000] -48.1449 [1.000] -48.1449 [1.000] -48.1322 [1.000] -[kpt 4 10 3] -48.1322 [1.000] -2.9219 [1.000] -2.9219 [1.000] -2.7455 [1.000] -2.7453 [1.000] -[kpt 4 10 4] 6.3542 [1.000] 6.3542 [1.000] 6.6675 [1.000] 6.6675 [1.000] 7.6326 [1.000] -[kpt 4 10 5] 7.6326 [1.000] 7.7651 [1.000] 7.7651 [1.000] 8.3602 [1.000] 8.3602 [1.000] -[kpt 4 10 6] 9.1491 [1.000] 9.1491 [1.000] 9.2209 [1.000] 9.2209 [1.000] 10.4329 [1.000] -[kpt 4 10 7] 10.4329 [1.000] 11.3885 [1.000] 11.3885 [1.000] 11.5884 [1.000] 11.5884 [1.000] -[kpt 4 10 8] 11.8348 [1.000] 11.8348 [1.000] 12.4297 [1.000] 12.4298 [1.000] 12.8022 [1.000] -[kpt 4 10 9] 12.8022 [1.000] 14.6909 [1.000] 14.6909 [1.000] 16.3222 [0.000] 16.3222 [0.000] -[kpt 4 10 10] 17.9833 [0.000] 17.9833 [0.000] 22.5652 [0.000] 22.5652 [0.000] 22.6493 [0.000] -[kpt 4 10 11] 22.6493 [0.000] +[kpt 4 10 0] -89.0590 [1.000] -89.0590 [1.000] -87.4777 [1.000] -87.4776 [1.000] -50.0196 [1.000] +[kpt 4 10 1] -50.0196 [1.000] -50.0147 [1.000] -50.0147 [1.000] -50.0021 [1.000] -50.0021 [1.000] +[kpt 4 10 2] -48.1503 [1.000] -48.1503 [1.000] -48.1430 [1.000] -48.1430 [1.000] -48.1302 [1.000] +[kpt 4 10 3] -48.1302 [1.000] -2.9155 [1.000] -2.9155 [1.000] -2.7381 [1.000] -2.7381 [1.000] +[kpt 4 10 4] 6.3506 [1.000] 6.3506 [1.000] 6.6617 [1.000] 6.6617 [1.000] 7.6261 [1.000] +[kpt 4 10 5] 7.6261 [1.000] 7.7678 [1.000] 7.7678 [1.000] 8.3619 [1.000] 8.3619 [1.000] +[kpt 4 10 6] 9.1390 [1.000] 9.1390 [1.000] 9.2097 [1.000] 9.2097 [1.000] 10.4331 [1.000] +[kpt 4 10 7] 10.4331 [1.000] 11.3953 [1.000] 11.3953 [1.000] 11.5856 [1.000] 11.5856 [1.000] +[kpt 4 10 8] 11.8368 [1.000] 11.8368 [1.000] 12.4307 [1.000] 12.4307 [1.000] 12.8068 [1.000] +[kpt 4 10 9] 12.8068 [1.000] 14.6942 [1.000] 14.6942 [1.000] 16.3271 [0.000] 16.3271 [0.000] +[kpt 4 10 10] 17.9894 [0.000] 17.9894 [0.000] 22.5685 [0.000] 22.5685 [0.000] 22.6518 [0.000] +[kpt 4 10 11] 22.6518 [0.000] @@ -1255,131 +1353,141 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.500000 0.500000 0 ------------- SPIN UP --------------- -[kpt 5 10 0] -89.0487 [1.000] -89.0487 [1.000] -87.4854 [1.000] -87.4854 [1.000] -50.0062 [1.000] -[kpt 5 10 1] -50.0062 [1.000] -49.9991 [1.000] -49.9991 [1.000] -49.9885 [1.000] -49.9885 [1.000] -[kpt 5 10 2] -48.1512 [1.000] -48.1512 [1.000] -48.1429 [1.000] -48.1429 [1.000] -48.1321 [1.000] -[kpt 5 10 3] -48.1321 [1.000] -2.6647 [1.000] -2.6647 [1.000] -2.5351 [1.000] -2.5350 [1.000] -[kpt 5 10 4] 5.7688 [1.000] 5.7688 [1.000] 5.7845 [1.000] 5.7846 [1.000] 6.5215 [1.000] -[kpt 5 10 5] 6.5216 [1.000] 6.5374 [1.000] 6.5375 [1.000] 8.8839 [1.000] 8.8839 [1.000] -[kpt 5 10 6] 9.4828 [1.000] 9.4828 [1.000] 9.7153 [1.000] 9.7153 [1.000] 10.5378 [1.000] -[kpt 5 10 7] 10.5378 [1.000] 11.6352 [1.000] 11.6352 [1.000] 11.8856 [1.000] 11.8856 [1.000] -[kpt 5 10 8] 11.9932 [1.000] 11.9932 [1.000] 12.1869 [1.000] 12.1869 [1.000] 14.9114 [1.000] -[kpt 5 10 9] 14.9114 [1.000] 14.9296 [1.000] 14.9296 [1.000] 17.9978 [0.000] 17.9978 [0.000] -[kpt 5 10 10] 18.0118 [0.000] 18.0118 [0.000] 20.9278 [0.000] 20.9278 [0.000] 21.0047 [0.000] -[kpt 5 10 11] 21.0047 [0.000] +[kpt 5 10 0] -89.0640 [1.000] -89.0639 [1.000] -87.4815 [1.000] -87.4815 [1.000] -50.0204 [1.000] +[kpt 5 10 1] -50.0204 [1.000] -50.0132 [1.000] -50.0132 [1.000] -50.0027 [1.000] -50.0027 [1.000] +[kpt 5 10 2] -48.1487 [1.000] -48.1486 [1.000] -48.1403 [1.000] -48.1403 [1.000] -48.1295 [1.000] +[kpt 5 10 3] -48.1295 [1.000] -2.6560 [1.000] -2.6560 [1.000] -2.5296 [1.000] -2.5296 [1.000] +[kpt 5 10 4] 5.7672 [1.000] 5.7672 [1.000] 5.7848 [1.000] 5.7848 [1.000] 6.5158 [1.000] +[kpt 5 10 5] 6.5158 [1.000] 6.5321 [1.000] 6.5321 [1.000] 8.8748 [1.000] 8.8748 [1.000] +[kpt 5 10 6] 9.4807 [1.000] 9.4807 [1.000] 9.7064 [1.000] 9.7064 [1.000] 10.5377 [1.000] +[kpt 5 10 7] 10.5377 [1.000] 11.6345 [1.000] 11.6345 [1.000] 11.8888 [1.000] 11.8888 [1.000] +[kpt 5 10 8] 11.9944 [1.000] 11.9944 [1.000] 12.1906 [1.000] 12.1906 [1.000] 14.9162 [1.000] +[kpt 5 10 9] 14.9162 [1.000] 14.9325 [1.000] 14.9325 [1.000] 18.0039 [0.000] 18.0039 [0.000] +[kpt 5 10 10] 18.0175 [0.000] 18.0175 [0.000] 20.9285 [0.000] 20.9286 [0.000] 21.0052 [0.000] +[kpt 5 10 11] 21.0052 [0.000] ------------ SPIN DOWN -------------- -[kpt 5 10 0] -89.0488 [1.000] -89.0488 [1.000] -87.4853 [1.000] -87.4853 [1.000] -50.0062 [1.000] -[kpt 5 10 1] -50.0062 [1.000] -49.9992 [1.000] -49.9992 [1.000] -49.9885 [1.000] -49.9885 [1.000] -[kpt 5 10 2] -48.1510 [1.000] -48.1510 [1.000] -48.1427 [1.000] -48.1427 [1.000] -48.1319 [1.000] -[kpt 5 10 3] -48.1319 [1.000] -2.6642 [1.000] -2.6640 [1.000] -2.5357 [1.000] -2.5357 [1.000] -[kpt 5 10 4] 5.7688 [1.000] 5.7688 [1.000] 5.7847 [1.000] 5.7847 [1.000] 6.5214 [1.000] -[kpt 5 10 5] 6.5214 [1.000] 6.5376 [1.000] 6.5376 [1.000] 8.8837 [1.000] 8.8837 [1.000] -[kpt 5 10 6] 9.4828 [1.000] 9.4828 [1.000] 9.7153 [1.000] 9.7153 [1.000] 10.5379 [1.000] -[kpt 5 10 7] 10.5379 [1.000] 11.6354 [1.000] 11.6355 [1.000] 11.8852 [1.000] 11.8852 [1.000] -[kpt 5 10 8] 11.9933 [1.000] 11.9933 [1.000] 12.1867 [1.000] 12.1868 [1.000] 14.9118 [1.000] -[kpt 5 10 9] 14.9118 [1.000] 14.9294 [1.000] 14.9294 [1.000] 17.9979 [0.000] 17.9979 [0.000] -[kpt 5 10 10] 18.0116 [0.000] 18.0116 [0.000] 20.9279 [0.000] 20.9280 [0.000] 21.0046 [0.000] -[kpt 5 10 11] 21.0046 [0.000] +[kpt 5 10 0] -89.0634 [1.000] -89.0634 [1.000] -87.4821 [1.000] -87.4820 [1.000] -50.0198 [1.000] +[kpt 5 10 1] -50.0198 [1.000] -50.0127 [1.000] -50.0127 [1.000] -50.0022 [1.000] -50.0022 [1.000] +[kpt 5 10 2] -48.1491 [1.000] -48.1491 [1.000] -48.1409 [1.000] -48.1408 [1.000] -48.1300 [1.000] +[kpt 5 10 3] -48.1300 [1.000] -2.6568 [1.000] -2.6568 [1.000] -2.5288 [1.000] -2.5288 [1.000] +[kpt 5 10 4] 5.7674 [1.000] 5.7674 [1.000] 5.7846 [1.000] 5.7846 [1.000] 6.5161 [1.000] +[kpt 5 10 5] 6.5161 [1.000] 6.5323 [1.000] 6.5323 [1.000] 8.8752 [1.000] 8.8752 [1.000] +[kpt 5 10 6] 9.4808 [1.000] 9.4808 [1.000] 9.7067 [1.000] 9.7067 [1.000] 10.5374 [1.000] +[kpt 5 10 7] 10.5374 [1.000] 11.6342 [1.000] 11.6342 [1.000] 11.8894 [1.000] 11.8894 [1.000] +[kpt 5 10 8] 11.9941 [1.000] 11.9941 [1.000] 12.1906 [1.000] 12.1906 [1.000] 14.9156 [1.000] +[kpt 5 10 9] 14.9156 [1.000] 14.9328 [1.000] 14.9328 [1.000] 18.0034 [0.000] 18.0035 [0.000] +[kpt 5 10 10] 18.0177 [0.000] 18.0178 [0.000] 20.9284 [0.000] 20.9284 [0.000] 21.0053 [0.000] +[kpt 5 10 11] 21.0054 [0.000] Total charge in supercell = 96.00000000 - quench: [md: 0/100 scf: 10/100 step time: 1.82 scf time: 15.97 secs RMS[dV]: 1.40e-04 RMS[+U_occ]: 9.58e-05] + quench: [md: 0/100 scf: 10/100 step time: 3.24 scf time: 29.30 secs RMS[dV]: 3.34e-04 RMS[+U_occ]: 3.16e-04] -average potential = -8.34e-16 +average potential = 2.20e-15 +Davidson converged in 3 steps +Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 15.28199043 eV -@@ EIGENVALUE SUM = -49.392300 Ha +FERMI ENERGY = 15.28108315 eV +@@ EIGENVALUE SUM = -49.395454 Ha @@ ION_ION = -478.596300 Ha -@@ ELECTROSTATIC = -176.538488 Ha -@@ VXC = -95.925606 Ha -@@ EXC = -72.980895 Ha -@@ HUBBARD ENERGY = 0.159808 Ha -@@ TOTAL ENERGY = -677.736789 Ha -@@ estimated error = 2.62e-06 Ha -@@ TOTAL MAGNETIZATION = 0.00001092 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 7.61294247 Bohr mag/cell +@@ ELECTROSTATIC = -176.535425 Ha +@@ VXC = -95.925691 Ha +@@ EXC = -72.980929 Ha +@@ HUBBARD ENERGY = 0.159702 Ha +@@ TOTAL ENERGY = -677.736809 Ha +@@ estimated error = 1.66e-05 Ha +@@ TOTAL MAGNETIZATION = 0.00000806 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 7.63429050 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 11/100 step time: 1.65 scf time: 17.61 secs RMS[dV]: 1.76e-04 RMS[+U_occ]: 1.86e-05] + quench: [md: 0/100 scf: 11/100 step time: 2.47 scf time: 31.76 secs RMS[dV]: 3.82e-04 RMS[+U_occ]: 1.59e-05] -average potential = -2.58e-15 +average potential = -3.93e-16 +Davidson converged in 3 steps +Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 15.28184222 eV -@@ EIGENVALUE SUM = -49.391041 Ha +FERMI ENERGY = 15.28142288 eV +@@ EIGENVALUE SUM = -49.393884 Ha @@ ION_ION = -478.596300 Ha -@@ ELECTROSTATIC = -176.539761 Ha -@@ VXC = -95.925648 Ha -@@ EXC = -72.980934 Ha -@@ HUBBARD ENERGY = 0.159844 Ha -@@ TOTAL ENERGY = -677.736790 Ha -@@ estimated error = 3.47e-07 Ha -@@ TOTAL MAGNETIZATION = 0.00000652 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 7.60626371 Bohr mag/cell +@@ ELECTROSTATIC = -176.536819 Ha +@@ VXC = -95.925424 Ha +@@ EXC = -72.980757 Ha +@@ HUBBARD ENERGY = 0.159798 Ha +@@ TOTAL ENERGY = -677.736815 Ha +@@ estimated error = 2.26e-06 Ha +@@ TOTAL MAGNETIZATION = 0.00000298 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 7.60979910 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 12/100 step time: 1.32 scf time: 18.94 secs RMS[dV]: 8.08e-05 RMS[+U_occ]: 9.58e-06] + quench: [md: 0/100 scf: 12/100 step time: 2.57 scf time: 34.33 secs RMS[dV]: 1.94e-04 RMS[+U_occ]: 3.59e-05] -average potential = 7.57e-15 +average potential = 1.90e-15 +Davidson converged in 3 steps +Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 15.28171163 eV -@@ EIGENVALUE SUM = -49.391630 Ha +FERMI ENERGY = 15.28170934 eV +@@ EIGENVALUE SUM = -49.393025 Ha @@ ION_ION = -478.596300 Ha -@@ ELECTROSTATIC = -176.538997 Ha -@@ VXC = -95.924906 Ha -@@ EXC = -72.980390 Ha -@@ HUBBARD ENERGY = 0.159890 Ha -@@ TOTAL ENERGY = -677.736791 Ha -@@ estimated error = 1.41e-07 Ha -@@ TOTAL MAGNETIZATION = 0.00000009 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 7.59453136 Bohr mag/cell +@@ ELECTROSTATIC = -176.537714 Ha +@@ VXC = -95.925301 Ha +@@ EXC = -72.980678 Ha +@@ HUBBARD ENERGY = 0.159876 Ha +@@ TOTAL ENERGY = -677.736817 Ha +@@ estimated error = 2.37e-07 Ha +@@ TOTAL MAGNETIZATION = 0.00000119 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 7.60061530 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 13/100 step time: 1.56 scf time: 20.50 secs RMS[dV]: 4.92e-05 RMS[+U_occ]: 1.23e-05] + quench: [md: 0/100 scf: 13/100 step time: 2.94 scf time: 37.28 secs RMS[dV]: 5.78e-05 RMS[+U_occ]: 2.76e-05] -average potential = 8.52e-16 -Davidson converged in 4 steps +average potential = -4.71e-17 +Davidson converged in 2 steps +Davidson converged in 3 steps +Davidson converged in 3 steps -FERMI ENERGY = 15.28166689 eV -@@ EIGENVALUE SUM = -49.392165 Ha +FERMI ENERGY = 15.28169426 eV +@@ EIGENVALUE SUM = -49.392512 Ha @@ ION_ION = -478.596300 Ha -@@ ELECTROSTATIC = -176.538462 Ha -@@ VXC = -95.924757 Ha -@@ EXC = -72.980280 Ha -@@ HUBBARD ENERGY = 0.159912 Ha -@@ TOTAL ENERGY = -677.736791 Ha -@@ estimated error = 6.30e-09 Ha -@@ TOTAL MAGNETIZATION = -0.00000028 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 7.59388903 Bohr mag/cell +@@ ELECTROSTATIC = -176.538236 Ha +@@ VXC = -95.925127 Ha +@@ EXC = -72.980550 Ha +@@ HUBBARD ENERGY = 0.159892 Ha +@@ TOTAL ENERGY = -677.736817 Ha +@@ estimated error = 4.76e-08 Ha +@@ TOTAL MAGNETIZATION = 0.00000096 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 7.59916344 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 14/100 step time: 1.76 scf time: 22.26 secs RMS[dV]: 8.91e-06 RMS[+U_occ]: 5.73e-06] + quench: [md: 0/100 scf: 14/100 step time: 2.48 scf time: 39.76 secs RMS[dV]: 2.21e-05 RMS[+U_occ]: 5.54e-06] -average potential = -5.08e-15 -Davidson converged in 2 steps +average potential = 3.43e-15 +Davidson converged in 4 steps +Davidson converged in 4 steps +Davidson converged in 4 steps -FERMI ENERGY = 15.28168210 eV -@@ EIGENVALUE SUM = -49.391852 Ha +FERMI ENERGY = 15.28174136 eV +@@ EIGENVALUE SUM = -49.391278 Ha @@ ION_ION = -478.596300 Ha -@@ ELECTROSTATIC = -176.538797 Ha -@@ VXC = -95.924779 Ha +@@ ELECTROSTATIC = -176.539381 Ha +@@ VXC = -95.924777 Ha @@ EXC = -72.980296 Ha -@@ HUBBARD ENERGY = 0.159915 Ha -@@ TOTAL ENERGY = -677.736791 Ha -@@ estimated error = 4.25e-09 Ha -@@ TOTAL MAGNETIZATION = -0.00000028 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 7.59385616 Bohr mag/cell +@@ HUBBARD ENERGY = 0.159903 Ha +@@ TOTAL ENERGY = -677.736817 Ha +@@ estimated error = 9.15e-09 Ha +@@ TOTAL MAGNETIZATION = -0.00000012 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 7.59334430 Bohr mag/cell Charge density mixing: Broyden WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 2 files = 8.7 Mb -WriteData: writing took 0.1 seconds, writing speed 87.344 Mbps -WriteRestart: writing took 0.1 seconds +WriteData: total size of each of the 4 files = 12.6 Mb +WriteData: writing took 0.2 seconds, writing speed 69.746 Mbps +WriteRestart: writing took 0.3 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 @@ -1387,33 +1495,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 0 15 0] -89.0172 [1.000] -89.0145 [1.000] -87.4927 [1.000] -87.4921 [1.000] -49.9797 [1.000] -[kpt 0 15 1] -49.9797 [1.000] -49.9762 [1.000] -49.9738 [1.000] -49.9655 [1.000] -49.9655 [1.000] -[kpt 0 15 2] -48.1590 [1.000] -48.1590 [1.000] -48.1540 [1.000] -48.1515 [1.000] -48.1436 [1.000] -[kpt 0 15 3] -48.1436 [1.000] -4.1902 [1.000] -3.1979 [1.000] -2.8363 [1.000] -2.4573 [1.000] -[kpt 0 15 4] 7.8498 [1.000] 7.9453 [1.000] 7.9453 [1.000] 8.3414 [1.000] 8.7232 [1.000] -[kpt 0 15 5] 8.7232 [1.000] 8.7266 [1.000] 8.8208 [1.000] 8.8727 [1.000] 8.9126 [1.000] -[kpt 0 15 6] 8.9126 [1.000] 9.3435 [1.000] 9.3737 [1.000] 9.7660 [1.000] 10.5057 [1.000] -[kpt 0 15 7] 10.5057 [1.000] 10.6172 [1.000] 10.6172 [1.000] 10.9988 [1.000] 11.5345 [1.000] -[kpt 0 15 8] 11.5643 [1.000] 11.5643 [1.000] 11.5778 [1.000] 11.5778 [1.000] 11.6125 [1.000] -[kpt 0 15 9] 13.0010 [1.000] 13.0102 [1.000] 13.0102 [1.000] 15.7852 [0.000] 16.0905 [0.000] -[kpt 0 15 10] 16.1094 [0.000] 16.3790 [0.000] 17.1387 [0.000] 21.1701 [0.000] 21.3875 [0.000] -[kpt 0 15 11] 21.5943 [0.000] +[kpt 0 15 0] -89.0166 [1.000] -89.0139 [1.000] -87.4925 [1.000] -87.4919 [1.000] -49.9792 [1.000] +[kpt 0 15 1] -49.9792 [1.000] -49.9757 [1.000] -49.9732 [1.000] -49.9650 [1.000] -49.9650 [1.000] +[kpt 0 15 2] -48.1588 [1.000] -48.1588 [1.000] -48.1538 [1.000] -48.1513 [1.000] -48.1434 [1.000] +[kpt 0 15 3] -48.1434 [1.000] -4.1904 [1.000] -3.1981 [1.000] -2.8365 [1.000] -2.4575 [1.000] +[kpt 0 15 4] 7.8501 [1.000] 7.9456 [1.000] 7.9456 [1.000] 8.3418 [1.000] 8.7230 [1.000] +[kpt 0 15 5] 8.7230 [1.000] 8.7265 [1.000] 8.8211 [1.000] 8.8731 [1.000] 8.9130 [1.000] +[kpt 0 15 6] 8.9130 [1.000] 9.3439 [1.000] 9.3739 [1.000] 9.7664 [1.000] 10.5060 [1.000] +[kpt 0 15 7] 10.5060 [1.000] 10.6174 [1.000] 10.6174 [1.000] 10.9989 [1.000] 11.5342 [1.000] +[kpt 0 15 8] 11.5641 [1.000] 11.5641 [1.000] 11.5776 [1.000] 11.5776 [1.000] 11.6123 [1.000] +[kpt 0 15 9] 13.0008 [1.000] 13.0100 [1.000] 13.0100 [1.000] 15.7857 [0.000] 16.0908 [0.000] +[kpt 0 15 10] 16.1097 [0.000] 16.3795 [0.000] 17.1386 [0.000] 21.1701 [0.000] 21.3876 [0.000] +[kpt 0 15 11] 21.5944 [0.000] ------------ SPIN DOWN -------------- -[kpt 0 15 0] -89.0172 [1.000] -89.0144 [1.000] -87.4927 [1.000] -87.4921 [1.000] -49.9797 [1.000] -[kpt 0 15 1] -49.9797 [1.000] -49.9762 [1.000] -49.9737 [1.000] -49.9655 [1.000] -49.9655 [1.000] -[kpt 0 15 2] -48.1590 [1.000] -48.1590 [1.000] -48.1540 [1.000] -48.1515 [1.000] -48.1436 [1.000] -[kpt 0 15 3] -48.1436 [1.000] -4.1902 [1.000] -3.1979 [1.000] -2.8363 [1.000] -2.4573 [1.000] -[kpt 0 15 4] 7.8498 [1.000] 7.9453 [1.000] 7.9453 [1.000] 8.3414 [1.000] 8.7232 [1.000] -[kpt 0 15 5] 8.7232 [1.000] 8.7266 [1.000] 8.8208 [1.000] 8.8727 [1.000] 8.9126 [1.000] -[kpt 0 15 6] 8.9126 [1.000] 9.3435 [1.000] 9.3737 [1.000] 9.7660 [1.000] 10.5057 [1.000] -[kpt 0 15 7] 10.5057 [1.000] 10.6172 [1.000] 10.6172 [1.000] 10.9987 [1.000] 11.5344 [1.000] -[kpt 0 15 8] 11.5643 [1.000] 11.5643 [1.000] 11.5778 [1.000] 11.5778 [1.000] 11.6125 [1.000] -[kpt 0 15 9] 13.0010 [1.000] 13.0102 [1.000] 13.0102 [1.000] 15.7852 [0.000] 16.0905 [0.000] -[kpt 0 15 10] 16.1094 [0.000] 16.3790 [0.000] 17.1387 [0.000] 21.1701 [0.000] 21.3875 [0.000] -[kpt 0 15 11] 21.5943 [0.000] +[kpt 0 15 0] -89.0166 [1.000] -89.0139 [1.000] -87.4925 [1.000] -87.4919 [1.000] -49.9792 [1.000] +[kpt 0 15 1] -49.9792 [1.000] -49.9757 [1.000] -49.9732 [1.000] -49.9650 [1.000] -49.9650 [1.000] +[kpt 0 15 2] -48.1588 [1.000] -48.1588 [1.000] -48.1538 [1.000] -48.1513 [1.000] -48.1434 [1.000] +[kpt 0 15 3] -48.1434 [1.000] -4.1904 [1.000] -3.1981 [1.000] -2.8365 [1.000] -2.4575 [1.000] +[kpt 0 15 4] 7.8501 [1.000] 7.9456 [1.000] 7.9456 [1.000] 8.3418 [1.000] 8.7230 [1.000] +[kpt 0 15 5] 8.7230 [1.000] 8.7265 [1.000] 8.8211 [1.000] 8.8731 [1.000] 8.9130 [1.000] +[kpt 0 15 6] 8.9130 [1.000] 9.3439 [1.000] 9.3739 [1.000] 9.7664 [1.000] 10.5060 [1.000] +[kpt 0 15 7] 10.5060 [1.000] 10.6174 [1.000] 10.6174 [1.000] 10.9990 [1.000] 11.5342 [1.000] +[kpt 0 15 8] 11.5641 [1.000] 11.5641 [1.000] 11.5776 [1.000] 11.5776 [1.000] 11.6123 [1.000] +[kpt 0 15 9] 13.0008 [1.000] 13.0100 [1.000] 13.0100 [1.000] 15.7857 [0.000] 16.0908 [0.000] +[kpt 0 15 10] 16.1097 [0.000] 16.3795 [0.000] 17.1386 [0.000] 21.1701 [0.000] 21.3876 [0.000] +[kpt 0 15 11] 21.5944 [0.000] @@ -1423,32 +1531,32 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 1 15 0] -89.0181 [1.000] -89.0155 [1.000] -87.4917 [1.000] -87.4901 [1.000] -49.9814 [1.000] -[kpt 1 15 1] -49.9814 [1.000] -49.9761 [1.000] -49.9727 [1.000] -49.9660 [1.000] -49.9660 [1.000] -[kpt 1 15 2] -48.1609 [1.000] -48.1609 [1.000] -48.1541 [1.000] -48.1534 [1.000] -48.1441 [1.000] -[kpt 1 15 3] -48.1441 [1.000] -3.6083 [1.000] -3.1764 [1.000] -3.1512 [1.000] -2.0892 [1.000] -[kpt 1 15 4] 6.7350 [1.000] 7.0035 [1.000] 7.6652 [1.000] 7.6652 [1.000] 8.0661 [1.000] -[kpt 1 15 5] 8.2134 [1.000] 8.2134 [1.000] 8.3404 [1.000] 8.8530 [1.000] 8.8530 [1.000] -[kpt 1 15 6] 9.1468 [1.000] 9.3522 [1.000] 9.7517 [1.000] 9.7655 [1.000] 9.8100 [1.000] -[kpt 1 15 7] 9.8100 [1.000] 10.5428 [1.000] 10.9983 [1.000] 11.3571 [1.000] 11.3571 [1.000] -[kpt 1 15 8] 11.7391 [1.000] 11.7391 [1.000] 12.1016 [1.000] 12.7093 [1.000] 12.8491 [1.000] -[kpt 1 15 9] 12.8491 [1.000] 12.8506 [1.000] 12.8506 [1.000] 15.7817 [0.000] 16.3725 [0.000] -[kpt 1 15 10] 16.5614 [0.000] 16.8596 [0.000] 20.8999 [0.000] 21.2799 [0.000] 23.6667 [0.000] +[kpt 1 15 0] -89.0175 [1.000] -89.0149 [1.000] -87.4915 [1.000] -87.4899 [1.000] -49.9809 [1.000] +[kpt 1 15 1] -49.9809 [1.000] -49.9755 [1.000] -49.9722 [1.000] -49.9655 [1.000] -49.9655 [1.000] +[kpt 1 15 2] -48.1607 [1.000] -48.1607 [1.000] -48.1539 [1.000] -48.1532 [1.000] -48.1439 [1.000] +[kpt 1 15 3] -48.1439 [1.000] -3.6085 [1.000] -3.1766 [1.000] -3.1515 [1.000] -2.0894 [1.000] +[kpt 1 15 4] 6.7352 [1.000] 7.0037 [1.000] 7.6654 [1.000] 7.6654 [1.000] 8.0665 [1.000] +[kpt 1 15 5] 8.2134 [1.000] 8.2134 [1.000] 8.3407 [1.000] 8.8533 [1.000] 8.8533 [1.000] +[kpt 1 15 6] 9.1470 [1.000] 9.3525 [1.000] 9.7516 [1.000] 9.7659 [1.000] 9.8101 [1.000] +[kpt 1 15 7] 9.8101 [1.000] 10.5427 [1.000] 10.9985 [1.000] 11.3571 [1.000] 11.3571 [1.000] +[kpt 1 15 8] 11.7390 [1.000] 11.7390 [1.000] 12.1016 [1.000] 12.7092 [1.000] 12.8490 [1.000] +[kpt 1 15 9] 12.8490 [1.000] 12.8504 [1.000] 12.8504 [1.000] 15.7822 [0.000] 16.3730 [0.000] +[kpt 1 15 10] 16.5617 [0.000] 16.8599 [0.000] 20.8998 [0.000] 21.2798 [0.000] 23.6666 [0.000] [kpt 1 15 11] 24.1210 [0.000] ------------ SPIN DOWN -------------- -[kpt 1 15 0] -89.0181 [1.000] -89.0155 [1.000] -87.4917 [1.000] -87.4901 [1.000] -49.9814 [1.000] -[kpt 1 15 1] -49.9814 [1.000] -49.9761 [1.000] -49.9727 [1.000] -49.9660 [1.000] -49.9660 [1.000] -[kpt 1 15 2] -48.1609 [1.000] -48.1609 [1.000] -48.1541 [1.000] -48.1534 [1.000] -48.1441 [1.000] -[kpt 1 15 3] -48.1441 [1.000] -3.6083 [1.000] -3.1764 [1.000] -3.1512 [1.000] -2.0892 [1.000] -[kpt 1 15 4] 6.7350 [1.000] 7.0035 [1.000] 7.6652 [1.000] 7.6652 [1.000] 8.0661 [1.000] -[kpt 1 15 5] 8.2134 [1.000] 8.2134 [1.000] 8.3404 [1.000] 8.8530 [1.000] 8.8530 [1.000] -[kpt 1 15 6] 9.1468 [1.000] 9.3522 [1.000] 9.7517 [1.000] 9.7655 [1.000] 9.8100 [1.000] -[kpt 1 15 7] 9.8100 [1.000] 10.5428 [1.000] 10.9983 [1.000] 11.3571 [1.000] 11.3571 [1.000] -[kpt 1 15 8] 11.7391 [1.000] 11.7391 [1.000] 12.1016 [1.000] 12.7093 [1.000] 12.8491 [1.000] -[kpt 1 15 9] 12.8491 [1.000] 12.8506 [1.000] 12.8506 [1.000] 15.7817 [0.000] 16.3725 [0.000] -[kpt 1 15 10] 16.5614 [0.000] 16.8596 [0.000] 20.8999 [0.000] 21.2799 [0.000] 23.6667 [0.000] +[kpt 1 15 0] -89.0175 [1.000] -89.0149 [1.000] -87.4915 [1.000] -87.4899 [1.000] -49.9809 [1.000] +[kpt 1 15 1] -49.9809 [1.000] -49.9755 [1.000] -49.9722 [1.000] -49.9655 [1.000] -49.9655 [1.000] +[kpt 1 15 2] -48.1607 [1.000] -48.1607 [1.000] -48.1539 [1.000] -48.1532 [1.000] -48.1439 [1.000] +[kpt 1 15 3] -48.1439 [1.000] -3.6085 [1.000] -3.1766 [1.000] -3.1515 [1.000] -2.0894 [1.000] +[kpt 1 15 4] 6.7352 [1.000] 7.0037 [1.000] 7.6654 [1.000] 7.6654 [1.000] 8.0665 [1.000] +[kpt 1 15 5] 8.2134 [1.000] 8.2134 [1.000] 8.3407 [1.000] 8.8533 [1.000] 8.8533 [1.000] +[kpt 1 15 6] 9.1470 [1.000] 9.3525 [1.000] 9.7516 [1.000] 9.7659 [1.000] 9.8101 [1.000] +[kpt 1 15 7] 9.8101 [1.000] 10.5427 [1.000] 10.9985 [1.000] 11.3571 [1.000] 11.3571 [1.000] +[kpt 1 15 8] 11.7391 [1.000] 11.7391 [1.000] 12.1016 [1.000] 12.7092 [1.000] 12.8490 [1.000] +[kpt 1 15 9] 12.8490 [1.000] 12.8504 [1.000] 12.8504 [1.000] 15.7822 [0.000] 16.3730 [0.000] +[kpt 1 15 10] 16.5617 [0.000] 16.8599 [0.000] 20.8998 [0.000] 21.2798 [0.000] 23.6666 [0.000] [kpt 1 15 11] 24.1210 [0.000] @@ -1459,32 +1567,32 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.500000 0 ------------- SPIN UP --------------- -[kpt 2 15 0] -89.0155 [1.000] -89.0155 [1.000] -87.4922 [1.000] -87.4922 [1.000] -49.9761 [1.000] -[kpt 2 15 1] -49.9761 [1.000] -49.9737 [1.000] -49.9737 [1.000] -49.9728 [1.000] -49.9728 [1.000] -[kpt 2 15 2] -48.1539 [1.000] -48.1539 [1.000] -48.1525 [1.000] -48.1525 [1.000] -48.1515 [1.000] -[kpt 2 15 3] -48.1515 [1.000] -3.3981 [1.000] -3.3981 [1.000] -2.6319 [1.000] -2.6319 [1.000] -[kpt 2 15 4] 6.8477 [1.000] 6.8477 [1.000] 7.8492 [1.000] 7.8492 [1.000] 7.8608 [1.000] -[kpt 2 15 5] 7.8608 [1.000] 8.4367 [1.000] 8.4367 [1.000] 8.8382 [1.000] 8.8382 [1.000] -[kpt 2 15 6] 9.3903 [1.000] 9.3903 [1.000] 9.4228 [1.000] 9.4228 [1.000] 10.1737 [1.000] -[kpt 2 15 7] 10.1737 [1.000] 10.5479 [1.000] 10.5479 [1.000] 11.5213 [1.000] 11.5213 [1.000] -[kpt 2 15 8] 11.5650 [1.000] 11.5650 [1.000] 12.4058 [1.000] 12.4058 [1.000] 12.8522 [1.000] -[kpt 2 15 9] 12.8522 [1.000] 12.8787 [1.000] 12.8787 [1.000] 16.1011 [0.000] 16.1011 [0.000] -[kpt 2 15 10] 16.7029 [0.000] 16.7029 [0.000] 21.0793 [0.000] 21.0793 [0.000] 23.9069 [0.000] +[kpt 2 15 0] -89.0149 [1.000] -89.0149 [1.000] -87.4920 [1.000] -87.4920 [1.000] -49.9756 [1.000] +[kpt 2 15 1] -49.9755 [1.000] -49.9732 [1.000] -49.9732 [1.000] -49.9722 [1.000] -49.9722 [1.000] +[kpt 2 15 2] -48.1537 [1.000] -48.1537 [1.000] -48.1523 [1.000] -48.1523 [1.000] -48.1514 [1.000] +[kpt 2 15 3] -48.1514 [1.000] -3.3983 [1.000] -3.3983 [1.000] -2.6322 [1.000] -2.6322 [1.000] +[kpt 2 15 4] 6.8479 [1.000] 6.8479 [1.000] 7.8494 [1.000] 7.8494 [1.000] 7.8610 [1.000] +[kpt 2 15 5] 7.8610 [1.000] 8.4370 [1.000] 8.4370 [1.000] 8.8386 [1.000] 8.8386 [1.000] +[kpt 2 15 6] 9.3905 [1.000] 9.3905 [1.000] 9.4230 [1.000] 9.4230 [1.000] 10.1736 [1.000] +[kpt 2 15 7] 10.1736 [1.000] 10.5481 [1.000] 10.5481 [1.000] 11.5213 [1.000] 11.5213 [1.000] +[kpt 2 15 8] 11.5650 [1.000] 11.5650 [1.000] 12.4058 [1.000] 12.4058 [1.000] 12.8521 [1.000] +[kpt 2 15 9] 12.8521 [1.000] 12.8785 [1.000] 12.8786 [1.000] 16.1014 [0.000] 16.1014 [0.000] +[kpt 2 15 10] 16.7033 [0.000] 16.7033 [0.000] 21.0792 [0.000] 21.0792 [0.000] 23.9069 [0.000] [kpt 2 15 11] 23.9069 [0.000] ------------ SPIN DOWN -------------- -[kpt 2 15 0] -89.0155 [1.000] -89.0155 [1.000] -87.4922 [1.000] -87.4922 [1.000] -49.9761 [1.000] -[kpt 2 15 1] -49.9761 [1.000] -49.9737 [1.000] -49.9737 [1.000] -49.9728 [1.000] -49.9728 [1.000] -[kpt 2 15 2] -48.1539 [1.000] -48.1539 [1.000] -48.1525 [1.000] -48.1525 [1.000] -48.1516 [1.000] -[kpt 2 15 3] -48.1516 [1.000] -3.3981 [1.000] -3.3981 [1.000] -2.6319 [1.000] -2.6319 [1.000] -[kpt 2 15 4] 6.8477 [1.000] 6.8477 [1.000] 7.8492 [1.000] 7.8492 [1.000] 7.8608 [1.000] -[kpt 2 15 5] 7.8608 [1.000] 8.4367 [1.000] 8.4367 [1.000] 8.8382 [1.000] 8.8382 [1.000] -[kpt 2 15 6] 9.3903 [1.000] 9.3903 [1.000] 9.4228 [1.000] 9.4228 [1.000] 10.1737 [1.000] -[kpt 2 15 7] 10.1737 [1.000] 10.5479 [1.000] 10.5479 [1.000] 11.5213 [1.000] 11.5213 [1.000] -[kpt 2 15 8] 11.5650 [1.000] 11.5650 [1.000] 12.4058 [1.000] 12.4058 [1.000] 12.8522 [1.000] -[kpt 2 15 9] 12.8522 [1.000] 12.8787 [1.000] 12.8787 [1.000] 16.1011 [0.000] 16.1011 [0.000] -[kpt 2 15 10] 16.7029 [0.000] 16.7029 [0.000] 21.0793 [0.000] 21.0793 [0.000] 23.9069 [0.000] +[kpt 2 15 0] -89.0149 [1.000] -89.0149 [1.000] -87.4920 [1.000] -87.4920 [1.000] -49.9756 [1.000] +[kpt 2 15 1] -49.9756 [1.000] -49.9732 [1.000] -49.9732 [1.000] -49.9722 [1.000] -49.9722 [1.000] +[kpt 2 15 2] -48.1537 [1.000] -48.1537 [1.000] -48.1523 [1.000] -48.1523 [1.000] -48.1514 [1.000] +[kpt 2 15 3] -48.1513 [1.000] -3.3983 [1.000] -3.3983 [1.000] -2.6322 [1.000] -2.6322 [1.000] +[kpt 2 15 4] 6.8479 [1.000] 6.8479 [1.000] 7.8494 [1.000] 7.8494 [1.000] 7.8610 [1.000] +[kpt 2 15 5] 7.8610 [1.000] 8.4370 [1.000] 8.4370 [1.000] 8.8386 [1.000] 8.8386 [1.000] +[kpt 2 15 6] 9.3905 [1.000] 9.3905 [1.000] 9.4230 [1.000] 9.4230 [1.000] 10.1736 [1.000] +[kpt 2 15 7] 10.1736 [1.000] 10.5481 [1.000] 10.5481 [1.000] 11.5213 [1.000] 11.5213 [1.000] +[kpt 2 15 8] 11.5650 [1.000] 11.5650 [1.000] 12.4058 [1.000] 12.4058 [1.000] 12.8521 [1.000] +[kpt 2 15 9] 12.8521 [1.000] 12.8785 [1.000] 12.8786 [1.000] 16.1014 [0.000] 16.1014 [0.000] +[kpt 2 15 10] 16.7033 [0.000] 16.7033 [0.000] 21.0792 [0.000] 21.0792 [0.000] 23.9069 [0.000] [kpt 2 15 11] 23.9069 [0.000] @@ -1495,33 +1603,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.500000 0 ------------- SPIN UP --------------- -[kpt 3 15 0] -89.0183 [1.000] -89.0183 [1.000] -87.4938 [1.000] -87.4938 [1.000] -49.9748 [1.000] -[kpt 3 15 1] -49.9748 [1.000] -49.9746 [1.000] -49.9746 [1.000] -49.9732 [1.000] -49.9732 [1.000] -[kpt 3 15 2] -48.1534 [1.000] -48.1534 [1.000] -48.1534 [1.000] -48.1534 [1.000] -48.1512 [1.000] -[kpt 3 15 3] -48.1512 [1.000] -3.0524 [1.000] -3.0524 [1.000] -2.6207 [1.000] -2.6207 [1.000] -[kpt 3 15 4] 6.5658 [1.000] 6.5658 [1.000] 6.7001 [1.000] 6.7001 [1.000] 7.2973 [1.000] -[kpt 3 15 5] 7.2973 [1.000] 7.8777 [1.000] 7.8777 [1.000] 7.9322 [1.000] 7.9322 [1.000] -[kpt 3 15 6] 9.6381 [1.000] 9.6381 [1.000] 9.8981 [1.000] 9.8981 [1.000] 9.9114 [1.000] -[kpt 3 15 7] 9.9114 [1.000] 11.0802 [1.000] 11.0802 [1.000] 11.3568 [1.000] 11.3568 [1.000] -[kpt 3 15 8] 12.1143 [1.000] 12.1144 [1.000] 12.5611 [1.000] 12.5611 [1.000] 12.7238 [1.000] -[kpt 3 15 9] 12.7239 [1.000] 14.7270 [1.000] 14.7270 [1.000] 16.3194 [0.000] 16.3194 [0.000] -[kpt 3 15 10] 17.9577 [0.000] 17.9577 [0.000] 22.5282 [0.000] 22.5282 [0.000] 22.6898 [0.000] -[kpt 3 15 11] 22.6898 [0.000] +[kpt 3 15 0] -89.0177 [1.000] -89.0177 [1.000] -87.4935 [1.000] -87.4935 [1.000] -49.9743 [1.000] +[kpt 3 15 1] -49.9743 [1.000] -49.9740 [1.000] -49.9740 [1.000] -49.9727 [1.000] -49.9727 [1.000] +[kpt 3 15 2] -48.1532 [1.000] -48.1532 [1.000] -48.1532 [1.000] -48.1532 [1.000] -48.1510 [1.000] +[kpt 3 15 3] -48.1510 [1.000] -3.0527 [1.000] -3.0527 [1.000] -2.6209 [1.000] -2.6209 [1.000] +[kpt 3 15 4] 6.5659 [1.000] 6.5659 [1.000] 6.7003 [1.000] 6.7004 [1.000] 7.2974 [1.000] +[kpt 3 15 5] 7.2974 [1.000] 7.8779 [1.000] 7.8779 [1.000] 7.9324 [1.000] 7.9324 [1.000] +[kpt 3 15 6] 9.6383 [1.000] 9.6383 [1.000] 9.8983 [1.000] 9.8984 [1.000] 9.9117 [1.000] +[kpt 3 15 7] 9.9117 [1.000] 11.0803 [1.000] 11.0803 [1.000] 11.3568 [1.000] 11.3568 [1.000] +[kpt 3 15 8] 12.1144 [1.000] 12.1144 [1.000] 12.5610 [1.000] 12.5610 [1.000] 12.7238 [1.000] +[kpt 3 15 9] 12.7238 [1.000] 14.7269 [1.000] 14.7269 [1.000] 16.3198 [0.000] 16.3198 [0.000] +[kpt 3 15 10] 17.9578 [0.000] 17.9579 [0.000] 22.5281 [0.000] 22.5281 [0.000] 22.6897 [0.000] +[kpt 3 15 11] 22.6897 [0.000] ------------ SPIN DOWN -------------- -[kpt 3 15 0] -89.0183 [1.000] -89.0183 [1.000] -87.4938 [1.000] -87.4938 [1.000] -49.9748 [1.000] -[kpt 3 15 1] -49.9748 [1.000] -49.9746 [1.000] -49.9746 [1.000] -49.9732 [1.000] -49.9732 [1.000] -[kpt 3 15 2] -48.1534 [1.000] -48.1534 [1.000] -48.1534 [1.000] -48.1534 [1.000] -48.1512 [1.000] -[kpt 3 15 3] -48.1512 [1.000] -3.0524 [1.000] -3.0524 [1.000] -2.6207 [1.000] -2.6207 [1.000] -[kpt 3 15 4] 6.5658 [1.000] 6.5658 [1.000] 6.7001 [1.000] 6.7001 [1.000] 7.2973 [1.000] -[kpt 3 15 5] 7.2973 [1.000] 7.8777 [1.000] 7.8777 [1.000] 7.9322 [1.000] 7.9322 [1.000] -[kpt 3 15 6] 9.6381 [1.000] 9.6381 [1.000] 9.8981 [1.000] 9.8981 [1.000] 9.9114 [1.000] -[kpt 3 15 7] 9.9114 [1.000] 11.0802 [1.000] 11.0802 [1.000] 11.3568 [1.000] 11.3568 [1.000] -[kpt 3 15 8] 12.1143 [1.000] 12.1143 [1.000] 12.5611 [1.000] 12.5611 [1.000] 12.7238 [1.000] -[kpt 3 15 9] 12.7238 [1.000] 14.7270 [1.000] 14.7270 [1.000] 16.3194 [0.000] 16.3194 [0.000] -[kpt 3 15 10] 17.9577 [0.000] 17.9577 [0.000] 22.5282 [0.000] 22.5282 [0.000] 22.6898 [0.000] -[kpt 3 15 11] 22.6898 [0.000] +[kpt 3 15 0] -89.0177 [1.000] -89.0177 [1.000] -87.4935 [1.000] -87.4935 [1.000] -49.9743 [1.000] +[kpt 3 15 1] -49.9743 [1.000] -49.9741 [1.000] -49.9741 [1.000] -49.9727 [1.000] -49.9727 [1.000] +[kpt 3 15 2] -48.1532 [1.000] -48.1532 [1.000] -48.1532 [1.000] -48.1532 [1.000] -48.1510 [1.000] +[kpt 3 15 3] -48.1509 [1.000] -3.0527 [1.000] -3.0526 [1.000] -2.6209 [1.000] -2.6209 [1.000] +[kpt 3 15 4] 6.5659 [1.000] 6.5659 [1.000] 6.7003 [1.000] 6.7004 [1.000] 7.2974 [1.000] +[kpt 3 15 5] 7.2974 [1.000] 7.8779 [1.000] 7.8779 [1.000] 7.9324 [1.000] 7.9324 [1.000] +[kpt 3 15 6] 9.6383 [1.000] 9.6383 [1.000] 9.8983 [1.000] 9.8984 [1.000] 9.9117 [1.000] +[kpt 3 15 7] 9.9117 [1.000] 11.0803 [1.000] 11.0803 [1.000] 11.3568 [1.000] 11.3568 [1.000] +[kpt 3 15 8] 12.1144 [1.000] 12.1144 [1.000] 12.5610 [1.000] 12.5610 [1.000] 12.7238 [1.000] +[kpt 3 15 9] 12.7238 [1.000] 14.7269 [1.000] 14.7269 [1.000] 16.3198 [0.000] 16.3198 [0.000] +[kpt 3 15 10] 17.9578 [0.000] 17.9579 [0.000] 22.5281 [0.000] 22.5281 [0.000] 22.6897 [0.000] +[kpt 3 15 11] 22.6897 [0.000] @@ -1531,33 +1639,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.500000 0.500000 0 ------------- SPIN UP --------------- -[kpt 4 15 0] -89.0183 [1.000] -89.0183 [1.000] -87.4937 [1.000] -87.4937 [1.000] -49.9812 [1.000] -[kpt 4 15 1] -49.9812 [1.000] -49.9769 [1.000] -49.9769 [1.000] -49.9636 [1.000] -49.9636 [1.000] -[kpt 4 15 2] -48.1621 [1.000] -48.1620 [1.000] -48.1549 [1.000] -48.1549 [1.000] -48.1420 [1.000] -[kpt 4 15 3] -48.1420 [1.000] -2.9222 [1.000] -2.9221 [1.000] -2.7529 [1.000] -2.7529 [1.000] -[kpt 4 15 4] 6.3616 [1.000] 6.3616 [1.000] 6.6791 [1.000] 6.6791 [1.000] 7.6448 [1.000] -[kpt 4 15 5] 7.6448 [1.000] 7.7633 [1.000] 7.7633 [1.000] 8.3572 [1.000] 8.3572 [1.000] -[kpt 4 15 6] 9.1675 [1.000] 9.1675 [1.000] 9.2404 [1.000] 9.2404 [1.000] 10.4279 [1.000] -[kpt 4 15 7] 10.4279 [1.000] 11.3855 [1.000] 11.3855 [1.000] 11.5957 [1.000] 11.5957 [1.000] -[kpt 4 15 8] 11.8311 [1.000] 11.8311 [1.000] 12.4320 [1.000] 12.4320 [1.000] 12.7985 [1.000] -[kpt 4 15 9] 12.7985 [1.000] 14.6895 [1.000] 14.6895 [1.000] 16.3131 [0.000] 16.3131 [0.000] -[kpt 4 15 10] 17.9754 [0.000] 17.9754 [0.000] 22.5625 [0.000] 22.5625 [0.000] 22.6496 [0.000] -[kpt 4 15 11] 22.6496 [0.000] +[kpt 4 15 0] -89.0177 [1.000] -89.0177 [1.000] -87.4935 [1.000] -87.4935 [1.000] -49.9807 [1.000] +[kpt 4 15 1] -49.9807 [1.000] -49.9764 [1.000] -49.9764 [1.000] -49.9631 [1.000] -49.9631 [1.000] +[kpt 4 15 2] -48.1619 [1.000] -48.1619 [1.000] -48.1547 [1.000] -48.1547 [1.000] -48.1418 [1.000] +[kpt 4 15 3] -48.1418 [1.000] -2.9224 [1.000] -2.9224 [1.000] -2.7531 [1.000] -2.7531 [1.000] +[kpt 4 15 4] 6.3617 [1.000] 6.3617 [1.000] 6.6793 [1.000] 6.6793 [1.000] 7.6450 [1.000] +[kpt 4 15 5] 7.6450 [1.000] 7.7634 [1.000] 7.7634 [1.000] 8.3572 [1.000] 8.3572 [1.000] +[kpt 4 15 6] 9.1678 [1.000] 9.1678 [1.000] 9.2408 [1.000] 9.2408 [1.000] 10.4281 [1.000] +[kpt 4 15 7] 10.4281 [1.000] 11.3855 [1.000] 11.3855 [1.000] 11.5958 [1.000] 11.5958 [1.000] +[kpt 4 15 8] 11.8311 [1.000] 11.8311 [1.000] 12.4320 [1.000] 12.4320 [1.000] 12.7984 [1.000] +[kpt 4 15 9] 12.7984 [1.000] 14.6894 [1.000] 14.6894 [1.000] 16.3134 [0.000] 16.3134 [0.000] +[kpt 4 15 10] 17.9756 [0.000] 17.9756 [0.000] 22.5624 [0.000] 22.5624 [0.000] 22.6495 [0.000] +[kpt 4 15 11] 22.6495 [0.000] ------------ SPIN DOWN -------------- -[kpt 4 15 0] -89.0183 [1.000] -89.0183 [1.000] -87.4938 [1.000] -87.4937 [1.000] -49.9812 [1.000] -[kpt 4 15 1] -49.9812 [1.000] -49.9769 [1.000] -49.9769 [1.000] -49.9636 [1.000] -49.9636 [1.000] -[kpt 4 15 2] -48.1621 [1.000] -48.1621 [1.000] -48.1549 [1.000] -48.1549 [1.000] -48.1420 [1.000] -[kpt 4 15 3] -48.1420 [1.000] -2.9222 [1.000] -2.9222 [1.000] -2.7529 [1.000] -2.7529 [1.000] -[kpt 4 15 4] 6.3616 [1.000] 6.3616 [1.000] 6.6791 [1.000] 6.6791 [1.000] 7.6448 [1.000] -[kpt 4 15 5] 7.6448 [1.000] 7.7633 [1.000] 7.7633 [1.000] 8.3572 [1.000] 8.3572 [1.000] -[kpt 4 15 6] 9.1675 [1.000] 9.1675 [1.000] 9.2404 [1.000] 9.2404 [1.000] 10.4279 [1.000] -[kpt 4 15 7] 10.4279 [1.000] 11.3855 [1.000] 11.3855 [1.000] 11.5957 [1.000] 11.5957 [1.000] -[kpt 4 15 8] 11.8311 [1.000] 11.8311 [1.000] 12.4321 [1.000] 12.4321 [1.000] 12.7985 [1.000] -[kpt 4 15 9] 12.7985 [1.000] 14.6895 [1.000] 14.6895 [1.000] 16.3131 [0.000] 16.3131 [0.000] -[kpt 4 15 10] 17.9754 [0.000] 17.9754 [0.000] 22.5625 [0.000] 22.5625 [0.000] 22.6496 [0.000] -[kpt 4 15 11] 22.6496 [0.000] +[kpt 4 15 0] -89.0177 [1.000] -89.0177 [1.000] -87.4935 [1.000] -87.4935 [1.000] -49.9807 [1.000] +[kpt 4 15 1] -49.9807 [1.000] -49.9764 [1.000] -49.9764 [1.000] -49.9631 [1.000] -49.9631 [1.000] +[kpt 4 15 2] -48.1618 [1.000] -48.1618 [1.000] -48.1547 [1.000] -48.1547 [1.000] -48.1418 [1.000] +[kpt 4 15 3] -48.1418 [1.000] -2.9224 [1.000] -2.9224 [1.000] -2.7531 [1.000] -2.7531 [1.000] +[kpt 4 15 4] 6.3617 [1.000] 6.3617 [1.000] 6.6793 [1.000] 6.6793 [1.000] 7.6450 [1.000] +[kpt 4 15 5] 7.6450 [1.000] 7.7633 [1.000] 7.7634 [1.000] 8.3572 [1.000] 8.3572 [1.000] +[kpt 4 15 6] 9.1678 [1.000] 9.1678 [1.000] 9.2408 [1.000] 9.2408 [1.000] 10.4281 [1.000] +[kpt 4 15 7] 10.4281 [1.000] 11.3855 [1.000] 11.3855 [1.000] 11.5958 [1.000] 11.5958 [1.000] +[kpt 4 15 8] 11.8311 [1.000] 11.8312 [1.000] 12.4320 [1.000] 12.4320 [1.000] 12.7984 [1.000] +[kpt 4 15 9] 12.7984 [1.000] 14.6894 [1.000] 14.6894 [1.000] 16.3134 [0.000] 16.3134 [0.000] +[kpt 4 15 10] 17.9756 [0.000] 17.9756 [0.000] 22.5624 [0.000] 22.5624 [0.000] 22.6495 [0.000] +[kpt 4 15 11] 22.6495 [0.000] @@ -1567,46 +1675,86 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.500000 0.500000 0 ------------- SPIN UP --------------- -[kpt 5 15 0] -89.0227 [1.000] -89.0227 [1.000] -87.4982 [1.000] -87.4982 [1.000] -49.9814 [1.000] -[kpt 5 15 1] -49.9814 [1.000] -49.9750 [1.000] -49.9750 [1.000] -49.9637 [1.000] -49.9637 [1.000] -[kpt 5 15 2] -48.1608 [1.000] -48.1608 [1.000] -48.1527 [1.000] -48.1527 [1.000] -48.1417 [1.000] -[kpt 5 15 3] -48.1417 [1.000] -2.6715 [1.000] -2.6715 [1.000] -2.5363 [1.000] -2.5362 [1.000] -[kpt 5 15 4] 5.7733 [1.000] 5.7733 [1.000] 5.7857 [1.000] 5.7857 [1.000] 6.5325 [1.000] -[kpt 5 15 5] 6.5325 [1.000] 6.5483 [1.000] 6.5483 [1.000] 8.8998 [1.000] 8.8998 [1.000] -[kpt 5 15 6] 9.4863 [1.000] 9.4863 [1.000] 9.7300 [1.000] 9.7300 [1.000] 10.5347 [1.000] -[kpt 5 15 7] 10.5347 [1.000] 11.6401 [1.000] 11.6401 [1.000] 11.8857 [1.000] 11.8857 [1.000] -[kpt 5 15 8] 11.9907 [1.000] 11.9907 [1.000] 12.1826 [1.000] 12.1826 [1.000] 14.9094 [1.000] -[kpt 5 15 9] 14.9094 [1.000] 14.9308 [1.000] 14.9308 [1.000] 17.9896 [0.000] 17.9896 [0.000] -[kpt 5 15 10] 18.0039 [0.000] 18.0039 [0.000] 20.9276 [0.000] 20.9276 [0.000] 21.0050 [0.000] +[kpt 5 15 0] -89.0221 [1.000] -89.0221 [1.000] -87.4980 [1.000] -87.4980 [1.000] -49.9809 [1.000] +[kpt 5 15 1] -49.9809 [1.000] -49.9744 [1.000] -49.9744 [1.000] -49.9632 [1.000] -49.9632 [1.000] +[kpt 5 15 2] -48.1606 [1.000] -48.1606 [1.000] -48.1525 [1.000] -48.1525 [1.000] -48.1415 [1.000] +[kpt 5 15 3] -48.1415 [1.000] -2.6718 [1.000] -2.6718 [1.000] -2.5365 [1.000] -2.5365 [1.000] +[kpt 5 15 4] 5.7733 [1.000] 5.7733 [1.000] 5.7857 [1.000] 5.7857 [1.000] 6.5327 [1.000] +[kpt 5 15 5] 6.5327 [1.000] 6.5485 [1.000] 6.5485 [1.000] 8.9001 [1.000] 8.9001 [1.000] +[kpt 5 15 6] 9.4865 [1.000] 9.4865 [1.000] 9.7303 [1.000] 9.7303 [1.000] 10.5349 [1.000] +[kpt 5 15 7] 10.5349 [1.000] 11.6402 [1.000] 11.6402 [1.000] 11.8858 [1.000] 11.8858 [1.000] +[kpt 5 15 8] 11.9908 [1.000] 11.9908 [1.000] 12.1827 [1.000] 12.1827 [1.000] 14.9092 [1.000] +[kpt 5 15 9] 14.9092 [1.000] 14.9307 [1.000] 14.9307 [1.000] 17.9897 [0.000] 17.9897 [0.000] +[kpt 5 15 10] 18.0042 [0.000] 18.0042 [0.000] 20.9276 [0.000] 20.9276 [0.000] 21.0050 [0.000] [kpt 5 15 11] 21.0050 [0.000] ------------ SPIN DOWN -------------- -[kpt 5 15 0] -89.0227 [1.000] -89.0227 [1.000] -87.4982 [1.000] -87.4982 [1.000] -49.9814 [1.000] -[kpt 5 15 1] -49.9814 [1.000] -49.9749 [1.000] -49.9749 [1.000] -49.9637 [1.000] -49.9637 [1.000] -[kpt 5 15 2] -48.1608 [1.000] -48.1608 [1.000] -48.1527 [1.000] -48.1527 [1.000] -48.1417 [1.000] -[kpt 5 15 3] -48.1417 [1.000] -2.6715 [1.000] -2.6715 [1.000] -2.5363 [1.000] -2.5363 [1.000] -[kpt 5 15 4] 5.7733 [1.000] 5.7733 [1.000] 5.7857 [1.000] 5.7857 [1.000] 6.5325 [1.000] -[kpt 5 15 5] 6.5325 [1.000] 6.5483 [1.000] 6.5483 [1.000] 8.8998 [1.000] 8.8998 [1.000] -[kpt 5 15 6] 9.4863 [1.000] 9.4863 [1.000] 9.7300 [1.000] 9.7300 [1.000] 10.5347 [1.000] -[kpt 5 15 7] 10.5347 [1.000] 11.6401 [1.000] 11.6401 [1.000] 11.8857 [1.000] 11.8857 [1.000] -[kpt 5 15 8] 11.9907 [1.000] 11.9907 [1.000] 12.1826 [1.000] 12.1826 [1.000] 14.9094 [1.000] -[kpt 5 15 9] 14.9094 [1.000] 14.9308 [1.000] 14.9308 [1.000] 17.9896 [0.000] 17.9896 [0.000] -[kpt 5 15 10] 18.0039 [0.000] 18.0039 [0.000] 20.9276 [0.000] 20.9276 [0.000] 21.0050 [0.000] +[kpt 5 15 0] -89.0221 [1.000] -89.0221 [1.000] -87.4980 [1.000] -87.4980 [1.000] -49.9809 [1.000] +[kpt 5 15 1] -49.9809 [1.000] -49.9744 [1.000] -49.9744 [1.000] -49.9632 [1.000] -49.9632 [1.000] +[kpt 5 15 2] -48.1606 [1.000] -48.1606 [1.000] -48.1525 [1.000] -48.1525 [1.000] -48.1415 [1.000] +[kpt 5 15 3] -48.1415 [1.000] -2.6718 [1.000] -2.6718 [1.000] -2.5365 [1.000] -2.5365 [1.000] +[kpt 5 15 4] 5.7733 [1.000] 5.7733 [1.000] 5.7857 [1.000] 5.7857 [1.000] 6.5327 [1.000] +[kpt 5 15 5] 6.5327 [1.000] 6.5485 [1.000] 6.5485 [1.000] 8.9001 [1.000] 8.9001 [1.000] +[kpt 5 15 6] 9.4865 [1.000] 9.4865 [1.000] 9.7303 [1.000] 9.7303 [1.000] 10.5349 [1.000] +[kpt 5 15 7] 10.5349 [1.000] 11.6402 [1.000] 11.6402 [1.000] 11.8858 [1.000] 11.8858 [1.000] +[kpt 5 15 8] 11.9908 [1.000] 11.9908 [1.000] 12.1827 [1.000] 12.1827 [1.000] 14.9092 [1.000] +[kpt 5 15 9] 14.9092 [1.000] 14.9307 [1.000] 14.9307 [1.000] 17.9897 [0.000] 17.9897 [0.000] +[kpt 5 15 10] 18.0042 [0.000] 18.0042 [0.000] 20.9276 [0.000] 20.9276 [0.000] 21.0050 [0.000] [kpt 5 15 11] 21.0050 [0.000] Total charge in supercell = 96.00000000 - quench: [md: 0/100 scf: 15/100 step time: 1.29 scf time: 23.66 secs RMS[dV]: 7.65e-06 RMS[+U_occ]: 7.98e-07] + quench: [md: 0/100 scf: 15/100 step time: 4.01 scf time: 44.10 secs RMS[dV]: 1.96e-05 RMS[+U_occ]: 4.63e-06] +average potential = 2.14e-15 +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps - Convergence criterion reached: Energy variation (7.52e-10) is lower than threshold (1.00e-09) +FERMI ENERGY = 15.28173194 eV +@@ EIGENVALUE SUM = -49.391517 Ha +@@ ION_ION = -478.596300 Ha +@@ ELECTROSTATIC = -176.539153 Ha +@@ VXC = -95.924796 Ha +@@ EXC = -72.980310 Ha +@@ HUBBARD ENERGY = 0.159909 Ha +@@ TOTAL ENERGY = -677.736817 Ha +@@ estimated error = 1.36e-08 Ha +@@ TOTAL MAGNETIZATION = -0.00000007 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 7.59372390 Bohr mag/cell +Charge density mixing: Broyden + quench: [md: 0/100 scf: 16/100 step time: 1.87 scf time: 45.97 secs RMS[dV]: 1.54e-05 RMS[+U_occ]: 2.24e-06] + + +average potential = -5.39e-15 +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps + +FERMI ENERGY = 15.28170263 eV +@@ EIGENVALUE SUM = -49.391785 Ha +@@ ION_ION = -478.596300 Ha +@@ ELECTROSTATIC = -176.538886 Ha +@@ VXC = -95.924782 Ha +@@ EXC = -72.980299 Ha +@@ HUBBARD ENERGY = 0.159915 Ha +@@ TOTAL ENERGY = -677.736817 Ha +@@ estimated error = 2.17e-09 Ha +@@ TOTAL MAGNETIZATION = -0.00000009 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 7.59384960 Bohr mag/cell +Charge density mixing: Broyden + quench: [md: 0/100 scf: 17/100 step time: 2.44 scf time: 48.41 secs RMS[dV]: 4.47e-06 RMS[+U_occ]: 2.35e-06] + + + + Convergence criterion reached: Energy variation (9.56e-10) is lower than threshold (1.00e-09) potential convergence has been achieved. stopping ... -[ 0 16 16 26 ] Quench.cpp: final total energy = -677.73679120 Ha +[ 0 18 18 51 ] Quench.cpp: final total energy = -677.73681717 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 @@ -1614,33 +1762,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 0 16 0] -89.0172 [1.000] -89.0145 [1.000] -87.4927 [1.000] -87.4921 [1.000] -49.9797 [1.000] -[kpt 0 16 1] -49.9797 [1.000] -49.9762 [1.000] -49.9738 [1.000] -49.9655 [1.000] -49.9655 [1.000] -[kpt 0 16 2] -48.1590 [1.000] -48.1590 [1.000] -48.1540 [1.000] -48.1515 [1.000] -48.1436 [1.000] -[kpt 0 16 3] -48.1436 [1.000] -4.1902 [1.000] -3.1979 [1.000] -2.8363 [1.000] -2.4573 [1.000] -[kpt 0 16 4] 7.8498 [1.000] 7.9453 [1.000] 7.9453 [1.000] 8.3414 [1.000] 8.7232 [1.000] -[kpt 0 16 5] 8.7232 [1.000] 8.7266 [1.000] 8.8208 [1.000] 8.8727 [1.000] 8.9126 [1.000] -[kpt 0 16 6] 8.9126 [1.000] 9.3435 [1.000] 9.3737 [1.000] 9.7660 [1.000] 10.5057 [1.000] -[kpt 0 16 7] 10.5057 [1.000] 10.6172 [1.000] 10.6172 [1.000] 10.9988 [1.000] 11.5345 [1.000] -[kpt 0 16 8] 11.5643 [1.000] 11.5643 [1.000] 11.5778 [1.000] 11.5778 [1.000] 11.6125 [1.000] -[kpt 0 16 9] 13.0010 [1.000] 13.0102 [1.000] 13.0102 [1.000] 15.7852 [0.000] 16.0905 [0.000] -[kpt 0 16 10] 16.1094 [0.000] 16.3790 [0.000] 17.1387 [0.000] 21.1701 [0.000] 21.3875 [0.000] -[kpt 0 16 11] 21.5943 [0.000] +[kpt 0 18 0] -89.0171 [1.000] -89.0144 [1.000] -87.4927 [1.000] -87.4922 [1.000] -49.9796 [1.000] +[kpt 0 18 1] -49.9796 [1.000] -49.9762 [1.000] -49.9737 [1.000] -49.9655 [1.000] -49.9655 [1.000] +[kpt 0 18 2] -48.1591 [1.000] -48.1591 [1.000] -48.1540 [1.000] -48.1515 [1.000] -48.1437 [1.000] +[kpt 0 18 3] -48.1437 [1.000] -4.1901 [1.000] -3.1979 [1.000] -2.8363 [1.000] -2.4572 [1.000] +[kpt 0 18 4] 7.8499 [1.000] 7.9454 [1.000] 7.9454 [1.000] 8.3414 [1.000] 8.7232 [1.000] +[kpt 0 18 5] 8.7232 [1.000] 8.7266 [1.000] 8.8208 [1.000] 8.8727 [1.000] 8.9127 [1.000] +[kpt 0 18 6] 8.9127 [1.000] 9.3436 [1.000] 9.3737 [1.000] 9.7660 [1.000] 10.5057 [1.000] +[kpt 0 18 7] 10.5057 [1.000] 10.6172 [1.000] 10.6172 [1.000] 10.9987 [1.000] 11.5345 [1.000] +[kpt 0 18 8] 11.5643 [1.000] 11.5643 [1.000] 11.5778 [1.000] 11.5778 [1.000] 11.6125 [1.000] +[kpt 0 18 9] 13.0010 [1.000] 13.0102 [1.000] 13.0102 [1.000] 15.7852 [0.000] 16.0905 [0.000] +[kpt 0 18 10] 16.1094 [0.000] 16.3790 [0.000] 17.1387 [0.000] 21.1701 [0.000] 21.3875 [0.000] +[kpt 0 18 11] 21.5943 [0.000] ------------ SPIN DOWN -------------- -[kpt 0 16 0] -89.0172 [1.000] -89.0144 [1.000] -87.4927 [1.000] -87.4921 [1.000] -49.9797 [1.000] -[kpt 0 16 1] -49.9797 [1.000] -49.9762 [1.000] -49.9737 [1.000] -49.9655 [1.000] -49.9655 [1.000] -[kpt 0 16 2] -48.1590 [1.000] -48.1590 [1.000] -48.1540 [1.000] -48.1515 [1.000] -48.1436 [1.000] -[kpt 0 16 3] -48.1436 [1.000] -4.1902 [1.000] -3.1979 [1.000] -2.8363 [1.000] -2.4573 [1.000] -[kpt 0 16 4] 7.8498 [1.000] 7.9453 [1.000] 7.9453 [1.000] 8.3414 [1.000] 8.7232 [1.000] -[kpt 0 16 5] 8.7232 [1.000] 8.7266 [1.000] 8.8208 [1.000] 8.8727 [1.000] 8.9126 [1.000] -[kpt 0 16 6] 8.9126 [1.000] 9.3435 [1.000] 9.3737 [1.000] 9.7660 [1.000] 10.5057 [1.000] -[kpt 0 16 7] 10.5057 [1.000] 10.6172 [1.000] 10.6172 [1.000] 10.9987 [1.000] 11.5344 [1.000] -[kpt 0 16 8] 11.5643 [1.000] 11.5643 [1.000] 11.5778 [1.000] 11.5778 [1.000] 11.6125 [1.000] -[kpt 0 16 9] 13.0010 [1.000] 13.0102 [1.000] 13.0102 [1.000] 15.7852 [0.000] 16.0905 [0.000] -[kpt 0 16 10] 16.1094 [0.000] 16.3790 [0.000] 17.1387 [0.000] 21.1701 [0.000] 21.3875 [0.000] -[kpt 0 16 11] 21.5943 [0.000] +[kpt 0 18 0] -89.0171 [1.000] -89.0144 [1.000] -87.4927 [1.000] -87.4922 [1.000] -49.9796 [1.000] +[kpt 0 18 1] -49.9796 [1.000] -49.9762 [1.000] -49.9737 [1.000] -49.9655 [1.000] -49.9655 [1.000] +[kpt 0 18 2] -48.1591 [1.000] -48.1591 [1.000] -48.1540 [1.000] -48.1515 [1.000] -48.1437 [1.000] +[kpt 0 18 3] -48.1437 [1.000] -4.1901 [1.000] -3.1979 [1.000] -2.8363 [1.000] -2.4572 [1.000] +[kpt 0 18 4] 7.8499 [1.000] 7.9454 [1.000] 7.9454 [1.000] 8.3414 [1.000] 8.7232 [1.000] +[kpt 0 18 5] 8.7232 [1.000] 8.7266 [1.000] 8.8208 [1.000] 8.8727 [1.000] 8.9127 [1.000] +[kpt 0 18 6] 8.9127 [1.000] 9.3436 [1.000] 9.3737 [1.000] 9.7660 [1.000] 10.5057 [1.000] +[kpt 0 18 7] 10.5057 [1.000] 10.6172 [1.000] 10.6172 [1.000] 10.9987 [1.000] 11.5345 [1.000] +[kpt 0 18 8] 11.5643 [1.000] 11.5643 [1.000] 11.5778 [1.000] 11.5778 [1.000] 11.6125 [1.000] +[kpt 0 18 9] 13.0010 [1.000] 13.0102 [1.000] 13.0102 [1.000] 15.7852 [0.000] 16.0905 [0.000] +[kpt 0 18 10] 16.1094 [0.000] 16.3790 [0.000] 17.1387 [0.000] 21.1701 [0.000] 21.3875 [0.000] +[kpt 0 18 11] 21.5943 [0.000] @@ -1650,33 +1798,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 1 16 0] -89.0181 [1.000] -89.0155 [1.000] -87.4917 [1.000] -87.4901 [1.000] -49.9814 [1.000] -[kpt 1 16 1] -49.9814 [1.000] -49.9761 [1.000] -49.9727 [1.000] -49.9660 [1.000] -49.9660 [1.000] -[kpt 1 16 2] -48.1609 [1.000] -48.1609 [1.000] -48.1541 [1.000] -48.1534 [1.000] -48.1441 [1.000] -[kpt 1 16 3] -48.1441 [1.000] -3.6083 [1.000] -3.1764 [1.000] -3.1512 [1.000] -2.0892 [1.000] -[kpt 1 16 4] 6.7350 [1.000] 7.0035 [1.000] 7.6652 [1.000] 7.6652 [1.000] 8.0661 [1.000] -[kpt 1 16 5] 8.2134 [1.000] 8.2134 [1.000] 8.3404 [1.000] 8.8530 [1.000] 8.8530 [1.000] -[kpt 1 16 6] 9.1468 [1.000] 9.3522 [1.000] 9.7517 [1.000] 9.7655 [1.000] 9.8100 [1.000] -[kpt 1 16 7] 9.8100 [1.000] 10.5428 [1.000] 10.9983 [1.000] 11.3571 [1.000] 11.3571 [1.000] -[kpt 1 16 8] 11.7391 [1.000] 11.7391 [1.000] 12.1016 [1.000] 12.7093 [1.000] 12.8491 [1.000] -[kpt 1 16 9] 12.8491 [1.000] 12.8506 [1.000] 12.8506 [1.000] 15.7817 [0.000] 16.3725 [0.000] -[kpt 1 16 10] 16.5614 [0.000] 16.8596 [0.000] 20.8999 [0.000] 21.2799 [0.000] 23.6667 [0.000] -[kpt 1 16 11] 24.1210 [0.000] +[kpt 1 18 0] -89.0180 [1.000] -89.0154 [1.000] -87.4918 [1.000] -87.4901 [1.000] -49.9813 [1.000] +[kpt 1 18 1] -49.9813 [1.000] -49.9760 [1.000] -49.9726 [1.000] -49.9659 [1.000] -49.9659 [1.000] +[kpt 1 18 2] -48.1609 [1.000] -48.1609 [1.000] -48.1542 [1.000] -48.1534 [1.000] -48.1442 [1.000] +[kpt 1 18 3] -48.1442 [1.000] -3.6083 [1.000] -3.1763 [1.000] -3.1512 [1.000] -2.0892 [1.000] +[kpt 1 18 4] 6.7350 [1.000] 7.0035 [1.000] 7.6652 [1.000] 7.6652 [1.000] 8.0662 [1.000] +[kpt 1 18 5] 8.2133 [1.000] 8.2133 [1.000] 8.3404 [1.000] 8.8531 [1.000] 8.8531 [1.000] +[kpt 1 18 6] 9.1468 [1.000] 9.3522 [1.000] 9.7517 [1.000] 9.7655 [1.000] 9.8100 [1.000] +[kpt 1 18 7] 9.8100 [1.000] 10.5428 [1.000] 10.9983 [1.000] 11.3571 [1.000] 11.3571 [1.000] +[kpt 1 18 8] 11.7390 [1.000] 11.7390 [1.000] 12.1016 [1.000] 12.7093 [1.000] 12.8492 [1.000] +[kpt 1 18 9] 12.8492 [1.000] 12.8506 [1.000] 12.8506 [1.000] 15.7817 [0.000] 16.3725 [0.000] +[kpt 1 18 10] 16.5614 [0.000] 16.8596 [0.000] 20.8999 [0.000] 21.2799 [0.000] 23.6667 [0.000] +[kpt 1 18 11] 24.1210 [0.000] ------------ SPIN DOWN -------------- -[kpt 1 16 0] -89.0181 [1.000] -89.0155 [1.000] -87.4917 [1.000] -87.4901 [1.000] -49.9814 [1.000] -[kpt 1 16 1] -49.9814 [1.000] -49.9761 [1.000] -49.9727 [1.000] -49.9660 [1.000] -49.9660 [1.000] -[kpt 1 16 2] -48.1609 [1.000] -48.1609 [1.000] -48.1541 [1.000] -48.1534 [1.000] -48.1441 [1.000] -[kpt 1 16 3] -48.1441 [1.000] -3.6083 [1.000] -3.1764 [1.000] -3.1512 [1.000] -2.0892 [1.000] -[kpt 1 16 4] 6.7350 [1.000] 7.0035 [1.000] 7.6652 [1.000] 7.6652 [1.000] 8.0661 [1.000] -[kpt 1 16 5] 8.2134 [1.000] 8.2134 [1.000] 8.3404 [1.000] 8.8530 [1.000] 8.8530 [1.000] -[kpt 1 16 6] 9.1468 [1.000] 9.3522 [1.000] 9.7517 [1.000] 9.7655 [1.000] 9.8100 [1.000] -[kpt 1 16 7] 9.8100 [1.000] 10.5428 [1.000] 10.9983 [1.000] 11.3571 [1.000] 11.3571 [1.000] -[kpt 1 16 8] 11.7391 [1.000] 11.7391 [1.000] 12.1016 [1.000] 12.7093 [1.000] 12.8491 [1.000] -[kpt 1 16 9] 12.8491 [1.000] 12.8506 [1.000] 12.8506 [1.000] 15.7817 [0.000] 16.3725 [0.000] -[kpt 1 16 10] 16.5614 [0.000] 16.8596 [0.000] 20.8999 [0.000] 21.2799 [0.000] 23.6667 [0.000] -[kpt 1 16 11] 24.1210 [0.000] +[kpt 1 18 0] -89.0180 [1.000] -89.0154 [1.000] -87.4918 [1.000] -87.4902 [1.000] -49.9813 [1.000] +[kpt 1 18 1] -49.9813 [1.000] -49.9760 [1.000] -49.9726 [1.000] -49.9659 [1.000] -49.9659 [1.000] +[kpt 1 18 2] -48.1609 [1.000] -48.1609 [1.000] -48.1542 [1.000] -48.1534 [1.000] -48.1442 [1.000] +[kpt 1 18 3] -48.1442 [1.000] -3.6083 [1.000] -3.1763 [1.000] -3.1512 [1.000] -2.0892 [1.000] +[kpt 1 18 4] 6.7350 [1.000] 7.0035 [1.000] 7.6652 [1.000] 7.6652 [1.000] 8.0662 [1.000] +[kpt 1 18 5] 8.2133 [1.000] 8.2133 [1.000] 8.3404 [1.000] 8.8531 [1.000] 8.8531 [1.000] +[kpt 1 18 6] 9.1468 [1.000] 9.3522 [1.000] 9.7517 [1.000] 9.7655 [1.000] 9.8100 [1.000] +[kpt 1 18 7] 9.8100 [1.000] 10.5428 [1.000] 10.9983 [1.000] 11.3571 [1.000] 11.3571 [1.000] +[kpt 1 18 8] 11.7390 [1.000] 11.7390 [1.000] 12.1016 [1.000] 12.7093 [1.000] 12.8492 [1.000] +[kpt 1 18 9] 12.8492 [1.000] 12.8506 [1.000] 12.8506 [1.000] 15.7817 [0.000] 16.3725 [0.000] +[kpt 1 18 10] 16.5614 [0.000] 16.8596 [0.000] 20.8999 [0.000] 21.2799 [0.000] 23.6667 [0.000] +[kpt 1 18 11] 24.1210 [0.000] @@ -1686,33 +1834,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.500000 0 ------------- SPIN UP --------------- -[kpt 2 16 0] -89.0155 [1.000] -89.0155 [1.000] -87.4922 [1.000] -87.4922 [1.000] -49.9761 [1.000] -[kpt 2 16 1] -49.9761 [1.000] -49.9737 [1.000] -49.9737 [1.000] -49.9728 [1.000] -49.9728 [1.000] -[kpt 2 16 2] -48.1539 [1.000] -48.1539 [1.000] -48.1525 [1.000] -48.1525 [1.000] -48.1515 [1.000] -[kpt 2 16 3] -48.1515 [1.000] -3.3981 [1.000] -3.3981 [1.000] -2.6319 [1.000] -2.6319 [1.000] -[kpt 2 16 4] 6.8477 [1.000] 6.8477 [1.000] 7.8492 [1.000] 7.8492 [1.000] 7.8608 [1.000] -[kpt 2 16 5] 7.8608 [1.000] 8.4367 [1.000] 8.4367 [1.000] 8.8382 [1.000] 8.8382 [1.000] -[kpt 2 16 6] 9.3903 [1.000] 9.3903 [1.000] 9.4228 [1.000] 9.4228 [1.000] 10.1737 [1.000] -[kpt 2 16 7] 10.1737 [1.000] 10.5479 [1.000] 10.5479 [1.000] 11.5213 [1.000] 11.5213 [1.000] -[kpt 2 16 8] 11.5650 [1.000] 11.5650 [1.000] 12.4058 [1.000] 12.4058 [1.000] 12.8522 [1.000] -[kpt 2 16 9] 12.8522 [1.000] 12.8787 [1.000] 12.8787 [1.000] 16.1011 [0.000] 16.1011 [0.000] -[kpt 2 16 10] 16.7029 [0.000] 16.7029 [0.000] 21.0793 [0.000] 21.0793 [0.000] 23.9069 [0.000] -[kpt 2 16 11] 23.9069 [0.000] +[kpt 2 18 0] -89.0154 [1.000] -89.0154 [1.000] -87.4922 [1.000] -87.4922 [1.000] -49.9760 [1.000] +[kpt 2 18 1] -49.9760 [1.000] -49.9737 [1.000] -49.9737 [1.000] -49.9727 [1.000] -49.9727 [1.000] +[kpt 2 18 2] -48.1540 [1.000] -48.1540 [1.000] -48.1525 [1.000] -48.1525 [1.000] -48.1516 [1.000] +[kpt 2 18 3] -48.1516 [1.000] -3.3981 [1.000] -3.3981 [1.000] -2.6319 [1.000] -2.6319 [1.000] +[kpt 2 18 4] 6.8477 [1.000] 6.8478 [1.000] 7.8492 [1.000] 7.8493 [1.000] 7.8608 [1.000] +[kpt 2 18 5] 7.8608 [1.000] 8.4368 [1.000] 8.4368 [1.000] 8.8382 [1.000] 8.8382 [1.000] +[kpt 2 18 6] 9.3903 [1.000] 9.3903 [1.000] 9.4228 [1.000] 9.4229 [1.000] 10.1737 [1.000] +[kpt 2 18 7] 10.1737 [1.000] 10.5478 [1.000] 10.5478 [1.000] 11.5213 [1.000] 11.5213 [1.000] +[kpt 2 18 8] 11.5650 [1.000] 11.5650 [1.000] 12.4058 [1.000] 12.4058 [1.000] 12.8522 [1.000] +[kpt 2 18 9] 12.8523 [1.000] 12.8787 [1.000] 12.8787 [1.000] 16.1011 [0.000] 16.1011 [0.000] +[kpt 2 18 10] 16.7029 [0.000] 16.7029 [0.000] 21.0793 [0.000] 21.0793 [0.000] 23.9069 [0.000] +[kpt 2 18 11] 23.9069 [0.000] ------------ SPIN DOWN -------------- -[kpt 2 16 0] -89.0155 [1.000] -89.0155 [1.000] -87.4922 [1.000] -87.4922 [1.000] -49.9761 [1.000] -[kpt 2 16 1] -49.9761 [1.000] -49.9737 [1.000] -49.9737 [1.000] -49.9728 [1.000] -49.9728 [1.000] -[kpt 2 16 2] -48.1539 [1.000] -48.1539 [1.000] -48.1525 [1.000] -48.1525 [1.000] -48.1516 [1.000] -[kpt 2 16 3] -48.1516 [1.000] -3.3981 [1.000] -3.3981 [1.000] -2.6319 [1.000] -2.6319 [1.000] -[kpt 2 16 4] 6.8477 [1.000] 6.8477 [1.000] 7.8492 [1.000] 7.8492 [1.000] 7.8608 [1.000] -[kpt 2 16 5] 7.8608 [1.000] 8.4367 [1.000] 8.4367 [1.000] 8.8382 [1.000] 8.8382 [1.000] -[kpt 2 16 6] 9.3903 [1.000] 9.3903 [1.000] 9.4228 [1.000] 9.4228 [1.000] 10.1737 [1.000] -[kpt 2 16 7] 10.1737 [1.000] 10.5479 [1.000] 10.5479 [1.000] 11.5213 [1.000] 11.5213 [1.000] -[kpt 2 16 8] 11.5650 [1.000] 11.5650 [1.000] 12.4058 [1.000] 12.4058 [1.000] 12.8522 [1.000] -[kpt 2 16 9] 12.8522 [1.000] 12.8787 [1.000] 12.8787 [1.000] 16.1011 [0.000] 16.1011 [0.000] -[kpt 2 16 10] 16.7029 [0.000] 16.7029 [0.000] 21.0793 [0.000] 21.0793 [0.000] 23.9069 [0.000] -[kpt 2 16 11] 23.9069 [0.000] +[kpt 2 18 0] -89.0154 [1.000] -89.0154 [1.000] -87.4923 [1.000] -87.4922 [1.000] -49.9760 [1.000] +[kpt 2 18 1] -49.9760 [1.000] -49.9737 [1.000] -49.9737 [1.000] -49.9727 [1.000] -49.9727 [1.000] +[kpt 2 18 2] -48.1540 [1.000] -48.1540 [1.000] -48.1525 [1.000] -48.1525 [1.000] -48.1516 [1.000] +[kpt 2 18 3] -48.1516 [1.000] -3.3981 [1.000] -3.3981 [1.000] -2.6319 [1.000] -2.6319 [1.000] +[kpt 2 18 4] 6.8477 [1.000] 6.8478 [1.000] 7.8492 [1.000] 7.8493 [1.000] 7.8608 [1.000] +[kpt 2 18 5] 7.8608 [1.000] 8.4368 [1.000] 8.4368 [1.000] 8.8382 [1.000] 8.8382 [1.000] +[kpt 2 18 6] 9.3903 [1.000] 9.3903 [1.000] 9.4228 [1.000] 9.4229 [1.000] 10.1737 [1.000] +[kpt 2 18 7] 10.1737 [1.000] 10.5478 [1.000] 10.5478 [1.000] 11.5213 [1.000] 11.5213 [1.000] +[kpt 2 18 8] 11.5650 [1.000] 11.5650 [1.000] 12.4058 [1.000] 12.4058 [1.000] 12.8522 [1.000] +[kpt 2 18 9] 12.8523 [1.000] 12.8787 [1.000] 12.8787 [1.000] 16.1011 [0.000] 16.1011 [0.000] +[kpt 2 18 10] 16.7029 [0.000] 16.7029 [0.000] 21.0793 [0.000] 21.0793 [0.000] 23.9069 [0.000] +[kpt 2 18 11] 23.9069 [0.000] @@ -1722,33 +1870,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.500000 0 ------------- SPIN UP --------------- -[kpt 3 16 0] -89.0183 [1.000] -89.0183 [1.000] -87.4938 [1.000] -87.4938 [1.000] -49.9748 [1.000] -[kpt 3 16 1] -49.9748 [1.000] -49.9746 [1.000] -49.9746 [1.000] -49.9732 [1.000] -49.9732 [1.000] -[kpt 3 16 2] -48.1534 [1.000] -48.1534 [1.000] -48.1534 [1.000] -48.1534 [1.000] -48.1512 [1.000] -[kpt 3 16 3] -48.1512 [1.000] -3.0524 [1.000] -3.0524 [1.000] -2.6207 [1.000] -2.6207 [1.000] -[kpt 3 16 4] 6.5658 [1.000] 6.5658 [1.000] 6.7001 [1.000] 6.7001 [1.000] 7.2973 [1.000] -[kpt 3 16 5] 7.2973 [1.000] 7.8777 [1.000] 7.8777 [1.000] 7.9322 [1.000] 7.9322 [1.000] -[kpt 3 16 6] 9.6381 [1.000] 9.6381 [1.000] 9.8981 [1.000] 9.8981 [1.000] 9.9114 [1.000] -[kpt 3 16 7] 9.9114 [1.000] 11.0802 [1.000] 11.0802 [1.000] 11.3568 [1.000] 11.3568 [1.000] -[kpt 3 16 8] 12.1143 [1.000] 12.1144 [1.000] 12.5611 [1.000] 12.5611 [1.000] 12.7238 [1.000] -[kpt 3 16 9] 12.7239 [1.000] 14.7270 [1.000] 14.7270 [1.000] 16.3194 [0.000] 16.3194 [0.000] -[kpt 3 16 10] 17.9577 [0.000] 17.9577 [0.000] 22.5282 [0.000] 22.5282 [0.000] 22.6898 [0.000] -[kpt 3 16 11] 22.6898 [0.000] +[kpt 3 18 0] -89.0182 [1.000] -89.0182 [1.000] -87.4938 [1.000] -87.4938 [1.000] -49.9747 [1.000] +[kpt 3 18 1] -49.9747 [1.000] -49.9745 [1.000] -49.9745 [1.000] -49.9732 [1.000] -49.9732 [1.000] +[kpt 3 18 2] -48.1535 [1.000] -48.1535 [1.000] -48.1534 [1.000] -48.1534 [1.000] -48.1512 [1.000] +[kpt 3 18 3] -48.1512 [1.000] -3.0524 [1.000] -3.0524 [1.000] -2.6206 [1.000] -2.6206 [1.000] +[kpt 3 18 4] 6.5658 [1.000] 6.5658 [1.000] 6.7001 [1.000] 6.7001 [1.000] 7.2973 [1.000] +[kpt 3 18 5] 7.2973 [1.000] 7.8777 [1.000] 7.8778 [1.000] 7.9322 [1.000] 7.9322 [1.000] +[kpt 3 18 6] 9.6381 [1.000] 9.6381 [1.000] 9.8981 [1.000] 9.8981 [1.000] 9.9114 [1.000] +[kpt 3 18 7] 9.9115 [1.000] 11.0802 [1.000] 11.0802 [1.000] 11.3569 [1.000] 11.3569 [1.000] +[kpt 3 18 8] 12.1143 [1.000] 12.1143 [1.000] 12.5610 [1.000] 12.5611 [1.000] 12.7239 [1.000] +[kpt 3 18 9] 12.7239 [1.000] 14.7270 [1.000] 14.7270 [1.000] 16.3194 [0.000] 16.3194 [0.000] +[kpt 3 18 10] 17.9577 [0.000] 17.9577 [0.000] 22.5282 [0.000] 22.5282 [0.000] 22.6898 [0.000] +[kpt 3 18 11] 22.6898 [0.000] ------------ SPIN DOWN -------------- -[kpt 3 16 0] -89.0183 [1.000] -89.0183 [1.000] -87.4938 [1.000] -87.4938 [1.000] -49.9748 [1.000] -[kpt 3 16 1] -49.9748 [1.000] -49.9746 [1.000] -49.9746 [1.000] -49.9732 [1.000] -49.9732 [1.000] -[kpt 3 16 2] -48.1534 [1.000] -48.1534 [1.000] -48.1534 [1.000] -48.1534 [1.000] -48.1512 [1.000] -[kpt 3 16 3] -48.1512 [1.000] -3.0524 [1.000] -3.0524 [1.000] -2.6207 [1.000] -2.6207 [1.000] -[kpt 3 16 4] 6.5658 [1.000] 6.5658 [1.000] 6.7001 [1.000] 6.7001 [1.000] 7.2973 [1.000] -[kpt 3 16 5] 7.2973 [1.000] 7.8777 [1.000] 7.8777 [1.000] 7.9322 [1.000] 7.9322 [1.000] -[kpt 3 16 6] 9.6381 [1.000] 9.6381 [1.000] 9.8981 [1.000] 9.8981 [1.000] 9.9114 [1.000] -[kpt 3 16 7] 9.9114 [1.000] 11.0802 [1.000] 11.0802 [1.000] 11.3568 [1.000] 11.3568 [1.000] -[kpt 3 16 8] 12.1143 [1.000] 12.1143 [1.000] 12.5611 [1.000] 12.5611 [1.000] 12.7238 [1.000] -[kpt 3 16 9] 12.7238 [1.000] 14.7270 [1.000] 14.7270 [1.000] 16.3194 [0.000] 16.3194 [0.000] -[kpt 3 16 10] 17.9577 [0.000] 17.9577 [0.000] 22.5282 [0.000] 22.5282 [0.000] 22.6898 [0.000] -[kpt 3 16 11] 22.6898 [0.000] +[kpt 3 18 0] -89.0182 [1.000] -89.0182 [1.000] -87.4938 [1.000] -87.4938 [1.000] -49.9747 [1.000] +[kpt 3 18 1] -49.9747 [1.000] -49.9745 [1.000] -49.9745 [1.000] -49.9732 [1.000] -49.9732 [1.000] +[kpt 3 18 2] -48.1535 [1.000] -48.1535 [1.000] -48.1534 [1.000] -48.1534 [1.000] -48.1512 [1.000] +[kpt 3 18 3] -48.1512 [1.000] -3.0524 [1.000] -3.0524 [1.000] -2.6206 [1.000] -2.6206 [1.000] +[kpt 3 18 4] 6.5658 [1.000] 6.5658 [1.000] 6.7001 [1.000] 6.7001 [1.000] 7.2973 [1.000] +[kpt 3 18 5] 7.2973 [1.000] 7.8777 [1.000] 7.8778 [1.000] 7.9322 [1.000] 7.9322 [1.000] +[kpt 3 18 6] 9.6381 [1.000] 9.6381 [1.000] 9.8981 [1.000] 9.8981 [1.000] 9.9114 [1.000] +[kpt 3 18 7] 9.9115 [1.000] 11.0802 [1.000] 11.0802 [1.000] 11.3569 [1.000] 11.3569 [1.000] +[kpt 3 18 8] 12.1143 [1.000] 12.1143 [1.000] 12.5610 [1.000] 12.5611 [1.000] 12.7239 [1.000] +[kpt 3 18 9] 12.7239 [1.000] 14.7270 [1.000] 14.7270 [1.000] 16.3194 [0.000] 16.3194 [0.000] +[kpt 3 18 10] 17.9577 [0.000] 17.9577 [0.000] 22.5282 [0.000] 22.5282 [0.000] 22.6898 [0.000] +[kpt 3 18 11] 22.6898 [0.000] @@ -1758,33 +1906,33 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.500000 0.500000 0 ------------- SPIN UP --------------- -[kpt 4 16 0] -89.0183 [1.000] -89.0183 [1.000] -87.4937 [1.000] -87.4937 [1.000] -49.9812 [1.000] -[kpt 4 16 1] -49.9812 [1.000] -49.9769 [1.000] -49.9769 [1.000] -49.9636 [1.000] -49.9636 [1.000] -[kpt 4 16 2] -48.1621 [1.000] -48.1620 [1.000] -48.1549 [1.000] -48.1549 [1.000] -48.1420 [1.000] -[kpt 4 16 3] -48.1420 [1.000] -2.9222 [1.000] -2.9221 [1.000] -2.7529 [1.000] -2.7529 [1.000] -[kpt 4 16 4] 6.3616 [1.000] 6.3616 [1.000] 6.6791 [1.000] 6.6791 [1.000] 7.6448 [1.000] -[kpt 4 16 5] 7.6448 [1.000] 7.7633 [1.000] 7.7633 [1.000] 8.3572 [1.000] 8.3572 [1.000] -[kpt 4 16 6] 9.1675 [1.000] 9.1675 [1.000] 9.2404 [1.000] 9.2404 [1.000] 10.4279 [1.000] -[kpt 4 16 7] 10.4279 [1.000] 11.3855 [1.000] 11.3855 [1.000] 11.5957 [1.000] 11.5957 [1.000] -[kpt 4 16 8] 11.8311 [1.000] 11.8311 [1.000] 12.4320 [1.000] 12.4320 [1.000] 12.7985 [1.000] -[kpt 4 16 9] 12.7985 [1.000] 14.6895 [1.000] 14.6895 [1.000] 16.3131 [0.000] 16.3131 [0.000] -[kpt 4 16 10] 17.9754 [0.000] 17.9754 [0.000] 22.5625 [0.000] 22.5625 [0.000] 22.6496 [0.000] -[kpt 4 16 11] 22.6496 [0.000] +[kpt 4 18 0] -89.0182 [1.000] -89.0182 [1.000] -87.4938 [1.000] -87.4938 [1.000] -49.9811 [1.000] +[kpt 4 18 1] -49.9811 [1.000] -49.9768 [1.000] -49.9768 [1.000] -49.9635 [1.000] -49.9635 [1.000] +[kpt 4 18 2] -48.1621 [1.000] -48.1621 [1.000] -48.1549 [1.000] -48.1549 [1.000] -48.1420 [1.000] +[kpt 4 18 3] -48.1420 [1.000] -2.9221 [1.000] -2.9221 [1.000] -2.7529 [1.000] -2.7529 [1.000] +[kpt 4 18 4] 6.3616 [1.000] 6.3616 [1.000] 6.6791 [1.000] 6.6791 [1.000] 7.6449 [1.000] +[kpt 4 18 5] 7.6449 [1.000] 7.7634 [1.000] 7.7634 [1.000] 8.3572 [1.000] 8.3572 [1.000] +[kpt 4 18 6] 9.1675 [1.000] 9.1675 [1.000] 9.2404 [1.000] 9.2404 [1.000] 10.4279 [1.000] +[kpt 4 18 7] 10.4279 [1.000] 11.3855 [1.000] 11.3855 [1.000] 11.5957 [1.000] 11.5957 [1.000] +[kpt 4 18 8] 11.8311 [1.000] 11.8311 [1.000] 12.4321 [1.000] 12.4321 [1.000] 12.7985 [1.000] +[kpt 4 18 9] 12.7985 [1.000] 14.6895 [1.000] 14.6895 [1.000] 16.3131 [0.000] 16.3131 [0.000] +[kpt 4 18 10] 17.9754 [0.000] 17.9754 [0.000] 22.5625 [0.000] 22.5625 [0.000] 22.6496 [0.000] +[kpt 4 18 11] 22.6496 [0.000] ------------ SPIN DOWN -------------- -[kpt 4 16 0] -89.0183 [1.000] -89.0183 [1.000] -87.4938 [1.000] -87.4937 [1.000] -49.9812 [1.000] -[kpt 4 16 1] -49.9812 [1.000] -49.9769 [1.000] -49.9769 [1.000] -49.9636 [1.000] -49.9636 [1.000] -[kpt 4 16 2] -48.1621 [1.000] -48.1621 [1.000] -48.1549 [1.000] -48.1549 [1.000] -48.1420 [1.000] -[kpt 4 16 3] -48.1420 [1.000] -2.9222 [1.000] -2.9222 [1.000] -2.7529 [1.000] -2.7529 [1.000] -[kpt 4 16 4] 6.3616 [1.000] 6.3616 [1.000] 6.6791 [1.000] 6.6791 [1.000] 7.6448 [1.000] -[kpt 4 16 5] 7.6448 [1.000] 7.7633 [1.000] 7.7633 [1.000] 8.3572 [1.000] 8.3572 [1.000] -[kpt 4 16 6] 9.1675 [1.000] 9.1675 [1.000] 9.2404 [1.000] 9.2404 [1.000] 10.4279 [1.000] -[kpt 4 16 7] 10.4279 [1.000] 11.3855 [1.000] 11.3855 [1.000] 11.5957 [1.000] 11.5957 [1.000] -[kpt 4 16 8] 11.8311 [1.000] 11.8311 [1.000] 12.4321 [1.000] 12.4321 [1.000] 12.7985 [1.000] -[kpt 4 16 9] 12.7985 [1.000] 14.6895 [1.000] 14.6895 [1.000] 16.3131 [0.000] 16.3131 [0.000] -[kpt 4 16 10] 17.9754 [0.000] 17.9754 [0.000] 22.5625 [0.000] 22.5625 [0.000] 22.6496 [0.000] -[kpt 4 16 11] 22.6496 [0.000] +[kpt 4 18 0] -89.0182 [1.000] -89.0182 [1.000] -87.4938 [1.000] -87.4938 [1.000] -49.9811 [1.000] +[kpt 4 18 1] -49.9811 [1.000] -49.9768 [1.000] -49.9768 [1.000] -49.9635 [1.000] -49.9635 [1.000] +[kpt 4 18 2] -48.1621 [1.000] -48.1621 [1.000] -48.1549 [1.000] -48.1549 [1.000] -48.1420 [1.000] +[kpt 4 18 3] -48.1420 [1.000] -2.9221 [1.000] -2.9221 [1.000] -2.7529 [1.000] -2.7529 [1.000] +[kpt 4 18 4] 6.3616 [1.000] 6.3616 [1.000] 6.6791 [1.000] 6.6791 [1.000] 7.6449 [1.000] +[kpt 4 18 5] 7.6449 [1.000] 7.7634 [1.000] 7.7634 [1.000] 8.3572 [1.000] 8.3572 [1.000] +[kpt 4 18 6] 9.1675 [1.000] 9.1675 [1.000] 9.2404 [1.000] 9.2404 [1.000] 10.4279 [1.000] +[kpt 4 18 7] 10.4279 [1.000] 11.3855 [1.000] 11.3855 [1.000] 11.5957 [1.000] 11.5957 [1.000] +[kpt 4 18 8] 11.8311 [1.000] 11.8311 [1.000] 12.4321 [1.000] 12.4321 [1.000] 12.7985 [1.000] +[kpt 4 18 9] 12.7985 [1.000] 14.6895 [1.000] 14.6895 [1.000] 16.3131 [0.000] 16.3131 [0.000] +[kpt 4 18 10] 17.9754 [0.000] 17.9754 [0.000] 22.5625 [0.000] 22.5625 [0.000] 22.6496 [0.000] +[kpt 4 18 11] 22.6496 [0.000] @@ -1794,44 +1942,44 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.500000 0.500000 0 ------------- SPIN UP --------------- -[kpt 5 16 0] -89.0227 [1.000] -89.0227 [1.000] -87.4982 [1.000] -87.4982 [1.000] -49.9814 [1.000] -[kpt 5 16 1] -49.9814 [1.000] -49.9750 [1.000] -49.9750 [1.000] -49.9637 [1.000] -49.9637 [1.000] -[kpt 5 16 2] -48.1608 [1.000] -48.1608 [1.000] -48.1527 [1.000] -48.1527 [1.000] -48.1417 [1.000] -[kpt 5 16 3] -48.1417 [1.000] -2.6715 [1.000] -2.6715 [1.000] -2.5363 [1.000] -2.5362 [1.000] -[kpt 5 16 4] 5.7733 [1.000] 5.7733 [1.000] 5.7857 [1.000] 5.7857 [1.000] 6.5325 [1.000] -[kpt 5 16 5] 6.5325 [1.000] 6.5483 [1.000] 6.5483 [1.000] 8.8998 [1.000] 8.8998 [1.000] -[kpt 5 16 6] 9.4863 [1.000] 9.4863 [1.000] 9.7300 [1.000] 9.7300 [1.000] 10.5347 [1.000] -[kpt 5 16 7] 10.5347 [1.000] 11.6401 [1.000] 11.6401 [1.000] 11.8857 [1.000] 11.8857 [1.000] -[kpt 5 16 8] 11.9907 [1.000] 11.9907 [1.000] 12.1826 [1.000] 12.1826 [1.000] 14.9094 [1.000] -[kpt 5 16 9] 14.9094 [1.000] 14.9308 [1.000] 14.9308 [1.000] 17.9896 [0.000] 17.9896 [0.000] -[kpt 5 16 10] 18.0039 [0.000] 18.0039 [0.000] 20.9276 [0.000] 20.9276 [0.000] 21.0050 [0.000] -[kpt 5 16 11] 21.0050 [0.000] +[kpt 5 18 0] -89.0226 [1.000] -89.0226 [1.000] -87.4982 [1.000] -87.4982 [1.000] -49.9813 [1.000] +[kpt 5 18 1] -49.9813 [1.000] -49.9749 [1.000] -49.9749 [1.000] -49.9636 [1.000] -49.9636 [1.000] +[kpt 5 18 2] -48.1608 [1.000] -48.1608 [1.000] -48.1527 [1.000] -48.1527 [1.000] -48.1417 [1.000] +[kpt 5 18 3] -48.1417 [1.000] -2.6716 [1.000] -2.6716 [1.000] -2.5362 [1.000] -2.5362 [1.000] +[kpt 5 18 4] 5.7733 [1.000] 5.7733 [1.000] 5.7857 [1.000] 5.7857 [1.000] 6.5325 [1.000] +[kpt 5 18 5] 6.5325 [1.000] 6.5483 [1.000] 6.5483 [1.000] 8.8998 [1.000] 8.8998 [1.000] +[kpt 5 18 6] 9.4863 [1.000] 9.4863 [1.000] 9.7300 [1.000] 9.7300 [1.000] 10.5347 [1.000] +[kpt 5 18 7] 10.5347 [1.000] 11.6401 [1.000] 11.6401 [1.000] 11.8858 [1.000] 11.8858 [1.000] +[kpt 5 18 8] 11.9907 [1.000] 11.9907 [1.000] 12.1827 [1.000] 12.1827 [1.000] 14.9094 [1.000] +[kpt 5 18 9] 14.9094 [1.000] 14.9308 [1.000] 14.9308 [1.000] 17.9896 [0.000] 17.9896 [0.000] +[kpt 5 18 10] 18.0039 [0.000] 18.0039 [0.000] 20.9276 [0.000] 20.9276 [0.000] 21.0050 [0.000] +[kpt 5 18 11] 21.0050 [0.000] ------------ SPIN DOWN -------------- -[kpt 5 16 0] -89.0227 [1.000] -89.0227 [1.000] -87.4982 [1.000] -87.4982 [1.000] -49.9814 [1.000] -[kpt 5 16 1] -49.9814 [1.000] -49.9749 [1.000] -49.9749 [1.000] -49.9637 [1.000] -49.9637 [1.000] -[kpt 5 16 2] -48.1608 [1.000] -48.1608 [1.000] -48.1527 [1.000] -48.1527 [1.000] -48.1417 [1.000] -[kpt 5 16 3] -48.1417 [1.000] -2.6715 [1.000] -2.6715 [1.000] -2.5363 [1.000] -2.5363 [1.000] -[kpt 5 16 4] 5.7733 [1.000] 5.7733 [1.000] 5.7857 [1.000] 5.7857 [1.000] 6.5325 [1.000] -[kpt 5 16 5] 6.5325 [1.000] 6.5483 [1.000] 6.5483 [1.000] 8.8998 [1.000] 8.8998 [1.000] -[kpt 5 16 6] 9.4863 [1.000] 9.4863 [1.000] 9.7300 [1.000] 9.7300 [1.000] 10.5347 [1.000] -[kpt 5 16 7] 10.5347 [1.000] 11.6401 [1.000] 11.6401 [1.000] 11.8857 [1.000] 11.8857 [1.000] -[kpt 5 16 8] 11.9907 [1.000] 11.9907 [1.000] 12.1826 [1.000] 12.1826 [1.000] 14.9094 [1.000] -[kpt 5 16 9] 14.9094 [1.000] 14.9308 [1.000] 14.9308 [1.000] 17.9896 [0.000] 17.9896 [0.000] -[kpt 5 16 10] 18.0039 [0.000] 18.0039 [0.000] 20.9276 [0.000] 20.9276 [0.000] 21.0050 [0.000] -[kpt 5 16 11] 21.0050 [0.000] +[kpt 5 18 0] -89.0226 [1.000] -89.0226 [1.000] -87.4982 [1.000] -87.4982 [1.000] -49.9813 [1.000] +[kpt 5 18 1] -49.9813 [1.000] -49.9749 [1.000] -49.9749 [1.000] -49.9636 [1.000] -49.9636 [1.000] +[kpt 5 18 2] -48.1609 [1.000] -48.1609 [1.000] -48.1527 [1.000] -48.1527 [1.000] -48.1417 [1.000] +[kpt 5 18 3] -48.1417 [1.000] -2.6716 [1.000] -2.6716 [1.000] -2.5362 [1.000] -2.5362 [1.000] +[kpt 5 18 4] 5.7733 [1.000] 5.7733 [1.000] 5.7857 [1.000] 5.7857 [1.000] 6.5325 [1.000] +[kpt 5 18 5] 6.5325 [1.000] 6.5483 [1.000] 6.5483 [1.000] 8.8998 [1.000] 8.8998 [1.000] +[kpt 5 18 6] 9.4863 [1.000] 9.4863 [1.000] 9.7300 [1.000] 9.7300 [1.000] 10.5347 [1.000] +[kpt 5 18 7] 10.5347 [1.000] 11.6401 [1.000] 11.6401 [1.000] 11.8858 [1.000] 11.8858 [1.000] +[kpt 5 18 8] 11.9907 [1.000] 11.9907 [1.000] 12.1827 [1.000] 12.1827 [1.000] 14.9094 [1.000] +[kpt 5 18 9] 14.9094 [1.000] 14.9308 [1.000] 14.9308 [1.000] 17.9896 [0.000] 17.9896 [0.000] +[kpt 5 18 10] 18.0039 [0.000] 18.0039 [0.000] 20.9276 [0.000] 20.9276 [0.000] 21.0050 [0.000] +[kpt 5 18 11] 21.0050 [0.000] Total charge in supercell = 96.00000000 - volume and energy per atom = 9.06721526 -2305.26955189 eV + volume and energy per atom = 9.06721526 -2305.26964022 eV - Vdd took 0.000668 seconds + Vdd took 0.000189 seconds WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 2 files = 8.7 Mb -WriteData: writing took 0.1 seconds, writing speed 83.534 Mbps -WriteRestart: writing took 0.1 seconds +WriteData: total size of each of the 4 files = 12.9 Mb +WriteData: writing took 0.2 seconds, writing speed 70.707 Mbps +WriteRestart: writing took 0.3 seconds @@ -1859,156 +2007,160 @@ WriteRestart: writing took 0.1 seconds max |F| = 0.00000000 Ha/a0 (ion 1) WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 2 files = 8.7 Mb -WriteData: writing took 0.1 seconds, writing speed 87.368 Mbps -WriteRestart: writing took 0.1 seconds +WriteData: total size of each of the 4 files = 12.9 Mb +WriteData: writing took 0.2 seconds, writing speed 70.657 Mbps +WriteRestart: writing took 0.3 seconds --------TIMING INFORMATION FOR Processor owned the most atoms---------------- Total time Per SCF/step -1-TOTAL 28.78 1.80 +1-TOTAL 52.11 2.89 ----------------------------------------------------------------------------- - 1-TOTAL: Init 2.64 0.17 - 1-TOTAL: run 26.14 1.63 + 1-TOTAL: Init 2.13 0.12 + 1-TOTAL: run 49.98 2.78 --------------------------------------------------------------------------- - 1-TOTAL: run: Force 1.56 0.10 - 1-TOTAL: run: Scf steps 22.74 1.42 + 1-TOTAL: run: Force 0.96 0.05 + 1-TOTAL: run: Scf steps 47.13 2.62 -2-Force 1.56 0.10 +2-Force 0.96 0.05 ----------------------------------------------------------------------------- - 2-Force: LDA+U 0.15 0.01 + 2-Force: LDA+U 0.26 0.01 --------------------------------------------------------------------------- - 2-Force: LDAU: non-local-betaxpsi 0.03 0.00 + 2-Force: LDAU: non-local-betaxpsi 0.04 0.00 2-Force: LDAU: non-local-partial 0.00 0.00 - 2-Force: core correction 0.32 0.02 - 2-Force: corrections 0.53 0.03 - 2-Force: ion-ion 0.07 0.00 - 2-Force: local 0.21 0.01 - 2-Force: non-local 0.29 0.02 - 2-Force: non-local-betaxpsi 0.09 0.01 + 2-Force: core correction 0.00 0.00 + 2-Force: corrections 0.18 0.01 + 2-Force: ion-ion 0.04 0.00 + 2-Force: local 0.05 0.00 + 2-Force: non-local 0.43 0.02 + 2-Force: non-local-betaxpsi 0.15 0.01 2-Force: non-local-get gamma 0.00 0.00 - 2-Force: non-local-nlforce_par_Q 0.06 0.00 + 2-Force: non-local-nlforce_par_Q 0.01 0.00 2-Force: non-local-nlforce_par_gamma 0.00 0.00 2-Force: non-local-nlforce_par_omega 0.00 0.00 - 2-Force: non-local-partial gamma 0.00 0.00 - 2-Force: non-local-veff grad 0.06 0.00 + 2-Force: non-local-partial gamma 0.01 0.00 + 2-Force: non-local-veff grad 0.01 0.00 2-Force: symmetrization 0.00 0.00 -2-Init 2.64 0.17 +2-Init 2.13 0.12 ----------------------------------------------------------------------------- - 2-Init: GetNewRho 0.04 0.00 - 2-Init: KpointClass 0.57 0.04 - 2-Init: LcaoGetPsi 0.07 0.00 - 2-Init: LcaoGetRho 0.46 0.03 - 2-Init: ReinitIonicPotentials 0.24 0.01 - 2-Init: betaxpsi 0.08 0.00 - 2-Init: exchange/correlation 0.03 0.00 + 2-Init: GetNewRho 0.03 0.00 + 2-Init: KpointClass 0.44 0.02 + 2-Init: LcaoGetPsi 0.08 0.00 + 2-Init: LcaoGetRho 0.17 0.01 + 2-Init: ReinitIonicPotentials 0.23 0.01 + 2-Init: betaxpsi 0.12 0.01 + 2-Init: exchange/correlation 0.02 0.00 2-Init: hartree 0.01 0.00 2-Init: normalization 0.01 0.00 - 2-Init: radial potentials 0.54 0.03 - 2-Init: subdiag 0.17 0.01 - 2-Init: weights 0.03 0.00 + 2-Init: radial potentials 0.38 0.02 + 2-Init: subdiag 0.28 0.02 + 2-Init: weights 0.05 0.00 -2-Scf steps 22.74 1.42 +2-Scf steps 47.13 2.62 ----------------------------------------------------------------------------- - 2-Scf steps: Davidson 14.48 0.91 - 2-Scf steps: GetNewRho 0.55 0.03 - 2-Scf steps: Hartree 0.68 0.04 - 2-Scf steps: MgridSubspace 3.93 0.25 - 2-Scf steps: MixRho 0.32 0.02 - 2-Scf steps: exchange/correlation 0.49 0.03 - -3-MgridSubspace 3.93 0.25 + 2-Scf steps: Davidson 34.05 1.89 + 2-Scf steps: GetNewRho 0.45 0.03 + 2-Scf steps: Hartree 0.21 0.01 + 2-Scf steps: MgridSubspace 9.13 0.51 + 2-Scf steps: MixRho 0.09 0.01 + 2-Scf steps: exchange/correlation 0.31 0.02 + +3-MgridSubspace 9.13 0.51 ----------------------------------------------------------------------------- - 3-MgridSubspace: AppNls 0.74 0.05 - 3-MgridSubspace: Beta x psi 0.43 0.03 - 3-MgridSubspace: Diagonalization 0.79 0.05 - 3-MgridSubspace: Mg_eig 1.84 0.11 - 3-MgridSubspace: ldaUop x psi 0.10 0.01 + 3-MgridSubspace: AppNls 0.48 0.03 + 3-MgridSubspace: Beta x psi 0.87 0.05 + 3-MgridSubspace: Diagonalization 1.25 0.07 + 3-MgridSubspace: Mg_eig 0.03 0.00 + 3-MgridSubspace: ldaUop x psi 0.20 0.01 -3-ReinitIonicPotentials 0.24 0.01 +3-ReinitIonicPotentials 0.23 0.01 ----------------------------------------------------------------------------- 3-ReinitIonicPotentials: GetNlop 0.04 0.00 - 3-ReinitIonicPotentials: GetWeight 0.13 0.01 + 3-ReinitIonicPotentials: GetWeight 0.17 0.01 3-ReinitIonicPotentials: get_QI 0.00 0.00 3-ReinitIonicPotentials: get_qqq 0.00 0.00 - 3-ReinitIonicPotentials: init_nuc 0.06 0.00 + 3-ReinitIonicPotentials: init_nuc 0.02 0.00 -4-Diagonalization 0.96 0.06 +4-Diagonalization 1.53 0.09 ----------------------------------------------------------------------------- - 4-Diagonalization: AppNls 0.39 0.02 - 4-Diagonalization: Eigensolver 0.00 0.00 - 4-Diagonalization: Update orbitals 0.18 0.01 - 4-Diagonalization: apply operators 0.62 0.04 - 4-Diagonalization: dsygvx/zhegvx/folded 0.00 0.00 - 4-Diagonalization: lapack 0.00 0.00 - 4-Diagonalization: matrix setup/reduce 0.16 0.01 - -5-Functional 0.51 0.03 + 4-Diagonalization: Eigensolver 0.07 0.00 + 4-Diagonalization: Hpsi 0.94 0.05 + 4-Diagonalization: Update orbitals 0.15 0.01 + 4-Diagonalization: dsygvx/zhegvx/folded 0.06 0.00 + 4-Diagonalization: lapack 0.07 0.00 + 4-Diagonalization: matrix setup/reduce 0.37 0.02 + +5-Functional 0.32 0.02 ----------------------------------------------------------------------------- - 5-Functional: vxc 0.51 0.03 + 5-Functional: vxc 0.32 0.02 5-Functional: vxc grad 0.00 0.00 - 5-Functional: vxc local 0.46 0.03 + 5-Functional: vxc local 0.21 0.01 5-Functional: vxc nonlocal 0.00 0.00 -6-Davidson 14.48 0.91 +6-Davidson 34.05 1.89 ----------------------------------------------------------------------------- - 6-Davidson: Betaxpsi 1.67 0.10 - 6-Davidson: apply hamiltonian 4.58 0.29 - 6-Davidson: diagonalization 0.19 0.01 - 6-Davidson: generate residuals 1.75 0.11 - 6-Davidson: ldaUop x psi 0.46 0.03 - 6-Davidson: matrix setup/reduce 2.11 0.13 - 6-Davidson: normalization 0.28 0.02 - 6-Davidson: precondition 1.99 0.12 - 6-Davidson: rotate orbitals 0.75 0.05 - -AppNls 4.29 0.27 + 6-Davidson: Betaxpsi 3.90 0.22 + 6-Davidson: apply hamiltonian 7.51 0.42 + 6-Davidson: diagonalization 2.05 0.11 + 6-Davidson: generate residuals 1.74 0.10 + 6-Davidson: ldaUop x psi 1.30 0.07 + 6-Davidson: matrix setup/reduce 4.59 0.25 + 6-Davidson: normalization 0.78 0.04 + 6-Davidson: precondition 10.47 0.58 + 6-Davidson: rotate orbitals 0.75 0.04 + +AppNls 3.20 0.18 ----------------------------------------------------------------------------- AppNls: data_rearrange 0.01 0.00 --------------------------------------------------------------------------- AppNls: data_rearrange: alloc and zeros 0.00 0.00 AppNls: data_rearrange: dnm 0.00 0.00 AppNls: data_rearrange: sint 0.00 0.00 - AppNls: ldaU 0.84 0.05 - AppNls: nv 2.36 0.15 + AppNls: ldaU 0.42 0.02 + AppNls: nv 2.35 0.13 AppNls: nv_work 0.00 0.00 +Compute Hpsi 0.94 0.05 +----------------------------------------------------------------------------- + Compute Hpsi: AppNls 0.31 0.02 + Compute Hpsi: Threaded Apply H 0.64 0.04 + GlobalSums 0.15 0.01 -Init 2.07 0.13 +Init 1.69 0.09 -Init Voronoi 0.47 0.03 +Init Voronoi 0.18 0.01 Mix LdaU 0.00 0.00 ----------------------------------------------------------------------------- Mix LdaU: Linear 0.00 0.00 -Mix rho 0.33 0.02 +Mix rho 0.10 0.01 ----------------------------------------------------------------------------- - Mix rho: Broyden 0.30 0.02 + Mix rho: Broyden 0.06 0.00 Mix rho: Linear 0.01 0.00 -Orbital 0.01 0.00 +Orbital 0.02 0.00 ----------------------------------------------------------------------------- - Orbital: phase and set 0.01 0.00 - Orbital: proj cal 0.01 0.00 + Orbital: phase and set 0.02 0.00 + Orbital: proj cal 0.02 0.00 -VhPfft 0.64 0.04 +VhPfft 0.20 0.01 -Weight 0.02 0.00 +Weight 0.04 0.00 -radial beta 0.44 0.03 +radial beta 0.29 0.02 ------------------------- TIMING INFORMATION FOR THREADS ------------------- Min Max Avg -GlobalSums 0.02 0.02 0.02 +GlobalSums 2.77 2.77 1.39 ----------------------------------------------------------------------------- -Mg_eig 1.83 1.83 1.83 +Mg_eig 6.28 6.28 3.14 ----------------------------------------------------------------------------- - Mg_eig: apply hamiltonian 1.23 1.23 1.23 - Mg_eig: mgrid_solv 0.22 0.22 0.22 + Mg_eig: apply hamiltonian 3.01 3.01 1.50 + Mg_eig: mgrid_solv 1.30 1.30 0.65 diff --git a/tests/RMG/Ni_Semilocal/input b/tests/RMG/Ni_Semilocal/input index ff357be5e..6ffc1a8bd 100644 --- a/tests/RMG/Ni_Semilocal/input +++ b/tests/RMG/Ni_Semilocal/input @@ -1,7 +1,7 @@ # Description of run. description="Nickel atom test using semi-local potential" use_bessel_projectors = "true" -test_energy = "-113.34191089" +test_energy = "-113.34192292" # Wavefunction grid wavefunction_grid="96 96 96" diff --git a/tests/RMG/Ni_Semilocal/input.00.log b/tests/RMG/Ni_Semilocal/input.00.log index 7faa08bfa..6caffcbf6 100644 --- a/tests/RMG/Ni_Semilocal/input.00.log +++ b/tests/RMG/Ni_Semilocal/input.00.log @@ -1,4 +1,4 @@ -RMG initialization ... 1 image(s) total, 1 per node. 24 MPI processes/image. Thread level 2. +RMG initialization ... 1 image(s) total, 1 per node. 16 MPI processes/image. Thread level 2. * * * * * * * * * * @@ -8,9 +8,9 @@ RMG initialization ... 1 image(s) total, 1 per node. 24 MPI processes/image. Thr -- A Real Space Multigrid Electronic structure code -- -- More information at www.rmgdft.org -- -Code Revision: v4.0.0_beta_1429_g1c94fe76 -Build Date: Nov 23 2022 08:43:49 -Start time: Wed Nov 23 08:51:15 2022 +Code Revision: 5.0.0_beta1_135_ga9bc109b +Build Date: Mar 29 2023 18:32:46 +Start time: Wed Mar 29 18:42:07 2023 NOTICE: RMG internal pseudopotentials have switched to ONCVP from Ultrasoft. You can revert to Ultrasoft by @@ -31,15 +31,15 @@ Run Setup System charge: Neutral Processor Topology - Total PEs: 24 - X direction: 6 + Total PEs: 16 + X direction: 4 Y direction: 2 Z direction: 2 - MG Threads/PE: 1 - OMP Threads/PE: 1 + MG Threads/PE: 2 + OMP Threads/PE: 2 Grid Points (Linear Anisotropy: 1.000) - X: Total: 96 Per PE: 16 Spacing:0.188 a0 + X: Total: 96 Per PE: 24 Spacing:0.188 a0 Y: Total: 96 Per PE: 48 Spacing:0.188 a0 Z: Total: 96 Per PE: 48 Spacing:0.188 a0 @@ -126,8 +126,8 @@ Pseudopotential generation information: Memory usage (Mbytes): Min Max Total - wave functions 18.88 18.88 453.01 - beta-functions 26.54 26.54 637.03 + wave functions 28.31 28.31 453.00 + beta-functions 39.81 39.81 637.03 @@ -140,33 +140,33 @@ Initial Ionic Positions And Displacements (Angstrom) Species X Y Z dX dY dZ Ni 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -Diagonalization using scalapack for step=0 count=1 +Diagonalization using scalapack for step=0 count=0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 -1 0] -70.9213 [2.000] -70.9213 [2.000] -70.9213 [2.000] -8.4235 [1.600] -8.4235 [1.600] -[kpt 0 -1 1] -8.4230 [1.600] -8.4230 [1.600] -8.4230 [1.600] -5.2479 [2.000] 813.7041 [0.000] -[kpt 0 -1 2] 1632.2214 [0.000] 1694.6095 [0.000] 1755.1851 [0.000] 1854.8160 [0.000] 1914.0788 [0.000] -[kpt 0 -1 3] 1922.6746 [0.000] +[kpt 0 -1 0] -70.9213 [2.000] -70.9213 [2.000] -70.9213 [2.000] -8.4236 [1.600] -8.4236 [1.600] +[kpt 0 -1 1] -8.4231 [1.600] -8.4231 [1.600] -8.4231 [1.600] -5.2535 [2.000] 813.6329 [0.000] +[kpt 0 -1 2] 1632.0840 [0.000] 1694.4729 [0.000] 1755.0309 [0.000] 1854.6561 [0.000] 1913.9101 [0.000] +[kpt 0 -1 3] 1922.5032 [0.000] Charge density mixing: Linear with a constant of 0.50 - charge density is NEGATIVE after interpolation, minimum is -7.107210e-09 - minimum charge density with core charge added is -7.107210e-09 + charge density is NEGATIVE after interpolation, minimum is -2.221505e-09 + minimum charge density with core charge added is -2.221505e-09 -Diagonalization using scalapack for step=0 count=2 +Diagonalization using scalapack for step=0 count=1 -FERMI ENERGY = -5.26862679 eV -@@ EIGENVALUE SUM = -18.529190 Ha +FERMI ENERGY = -5.26923371 eV +@@ EIGENVALUE SUM = -18.529344 Ha @@ ION_ION = -20.176338 Ha -@@ ELECTROSTATIC = -78.289183 Ha -@@ VXC = -15.795317 Ha -@@ EXC = -12.144945 Ha -@@ TOTAL ENERGY = -113.344340 Ha +@@ ELECTROSTATIC = -78.289208 Ha +@@ VXC = -15.795314 Ha +@@ EXC = -12.144946 Ha +@@ TOTAL ENERGY = -113.344522 Ha @@ estimated error = **************** Charge density mixing: Linear with a constant of 0.50 WriteRestart: Output file given as /dev/null, no restart data written ... @@ -174,218 +174,218 @@ WriteRestart: Output file given as /dev/null, no restart data written ... KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 0 0] -70.9830 [2.000] -70.9830 [2.000] -70.9830 [2.000] -8.4715 [1.600] -8.4715 [1.600] -[kpt 0 0 1] -8.4710 [1.600] -8.4710 [1.600] -8.4710 [1.600] -5.2686 [2.000] 0.4816 [0.000] -[kpt 0 0 2] 8.6578 [0.000] 11.0702 [0.000] 14.6794 [0.000] 17.7674 [0.000] 21.3980 [0.000] -[kpt 0 0 3] 24.1837 [0.000] +[kpt 0 0 0] -70.9833 [2.000] -70.9833 [2.000] -70.9833 [2.000] -8.4716 [1.600] -8.4716 [1.600] +[kpt 0 0 1] -8.4712 [1.600] -8.4712 [1.600] -8.4712 [1.600] -5.2692 [2.000] 0.4769 [0.000] +[kpt 0 0 2] 8.4482 [0.000] 10.8518 [0.000] 14.3075 [0.000] 17.2094 [0.000] 20.7505 [0.000] +[kpt 0 0 3] 23.6401 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 0/100 scf: 0/100 step time: 0.93 scf time: 0.95 secs RMS[dV]: 7.46e-03 ] + quench: [md: 0/100 scf: 0/100 step time: 1.37 scf time: 1.41 secs RMS[dV]: 7.46e-03 ] -average potential = -2.80e-16 +average potential = 1.23e-15 -Diagonalization using scalapack for step=1 count=3 +Diagonalization using scalapack for step=1 count=2 -FERMI ENERGY = -5.29448444 eV -@@ EIGENVALUE SUM = -18.558669 Ha +FERMI ENERGY = -5.29444704 eV +@@ EIGENVALUE SUM = -18.558656 Ha @@ ION_ION = -20.176338 Ha -@@ ELECTROSTATIC = -78.254794 Ha -@@ VXC = -15.791160 Ha -@@ EXC = -12.141908 Ha -@@ TOTAL ENERGY = -113.340550 Ha +@@ ELECTROSTATIC = -78.254838 Ha +@@ VXC = -15.791162 Ha +@@ EXC = -12.141912 Ha +@@ TOTAL ENERGY = -113.340581 Ha @@ estimated error = 1.63e-05 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 1/100 step time: 0.84 scf time: 1.79 secs RMS[dV]: 4.84e-03 ] + quench: [md: 0/100 scf: 1/100 step time: 1.50 scf time: 2.91 secs RMS[dV]: 4.72e-03 ] -average potential = 1.09e-15 +average potential = 3.31e-15 -Diagonalization using scalapack for step=2 count=4 +Diagonalization using scalapack for step=2 count=3 -FERMI ENERGY = -5.30626773 eV -@@ EIGENVALUE SUM = -18.573453 Ha +FERMI ENERGY = -5.30621385 eV +@@ EIGENVALUE SUM = -18.573396 Ha @@ ION_ION = -20.176338 Ha -@@ ELECTROSTATIC = -78.239387 Ha -@@ VXC = -15.789379 Ha -@@ EXC = -12.140588 Ha -@@ TOTAL ENERGY = -113.340386 Ha -@@ estimated error = 3.38e-06 Ha +@@ ELECTROSTATIC = -78.239477 Ha +@@ VXC = -15.789390 Ha +@@ EXC = -12.140598 Ha +@@ TOTAL ENERGY = -113.340419 Ha +@@ estimated error = 3.37e-06 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 2/100 step time: 0.84 scf time: 2.62 secs RMS[dV]: 1.96e-03 ] + quench: [md: 0/100 scf: 2/100 step time: 1.42 scf time: 4.33 secs RMS[dV]: 1.95e-03 ] -average potential = -1.81e-16 +average potential = -2.96e-16 -Diagonalization using scalapack for step=3 count=5 +Diagonalization using scalapack for step=3 count=4 -FERMI ENERGY = -5.30983442 eV -@@ EIGENVALUE SUM = -18.577780 Ha +FERMI ENERGY = -5.30973065 eV +@@ EIGENVALUE SUM = -18.577662 Ha @@ ION_ION = -20.176338 Ha -@@ ELECTROSTATIC = -78.235587 Ha -@@ VXC = -15.788978 Ha -@@ EXC = -12.140336 Ha -@@ TOTAL ENERGY = -113.341062 Ha -@@ estimated error = 3.42e-07 Ha +@@ ELECTROSTATIC = -78.235746 Ha +@@ VXC = -15.788998 Ha +@@ EXC = -12.140353 Ha +@@ TOTAL ENERGY = -113.341100 Ha +@@ estimated error = 3.38e-07 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 3/100 step time: 0.84 scf time: 3.46 secs RMS[dV]: 8.34e-03 ] + quench: [md: 0/100 scf: 3/100 step time: 1.49 scf time: 5.81 secs RMS[dV]: 8.36e-03 ] -average potential = 7.89e-16 +average potential = -9.70e-16 Davidson incomplete convergence steps = 8 -FERMI ENERGY = -5.30992425 eV -@@ EIGENVALUE SUM = -18.577826 Ha +FERMI ENERGY = -5.30980316 eV +@@ EIGENVALUE SUM = -18.577656 Ha @@ ION_ION = -20.176338 Ha -@@ ELECTROSTATIC = -78.236406 Ha -@@ VXC = -15.789039 Ha -@@ EXC = -12.140491 Ha -@@ TOTAL ENERGY = -113.342022 Ha -@@ estimated error = 1.02e-07 Ha +@@ ELECTROSTATIC = -78.236593 Ha +@@ VXC = -15.789063 Ha +@@ EXC = -12.140511 Ha +@@ TOTAL ENERGY = -113.342034 Ha +@@ estimated error = 1.04e-07 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 4/100 step time: 1.12 scf time: 4.58 secs RMS[dV]: 4.66e-02 ] + quench: [md: 0/100 scf: 4/100 step time: 2.80 scf time: 8.62 secs RMS[dV]: 4.68e-02 ] -average potential = -1.48e-16 +average potential = -5.59e-16 Davidson converged in 4 steps -FERMI ENERGY = -5.30684654 eV -@@ EIGENVALUE SUM = -18.572568 Ha +FERMI ENERGY = -5.30682253 eV +@@ EIGENVALUE SUM = -18.572547 Ha @@ ION_ION = -20.176338 Ha -@@ ELECTROSTATIC = -78.241915 Ha -@@ VXC = -15.789935 Ha -@@ EXC = -12.141026 Ha -@@ TOTAL ENERGY = -113.341911 Ha -@@ estimated error = 5.85e-07 Ha +@@ ELECTROSTATIC = -78.241947 Ha +@@ VXC = -15.789940 Ha +@@ EXC = -12.141030 Ha +@@ TOTAL ENERGY = -113.341923 Ha +@@ estimated error = 5.56e-07 Ha Charge density mixing: Broyden KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 [kpt 0 5 0] -71.0646 [2.000] -71.0646 [2.000] -71.0646 [2.000] -8.5483 [1.600] -8.5483 [1.600] -[kpt 0 5 1] -8.5478 [1.600] -8.5478 [1.600] -8.5478 [1.600] -5.3068 [2.000] -0.0970 [0.000] -[kpt 0 5 2] -0.0914 [0.000] -0.0912 [0.000] -0.0911 [0.000] 1.1563 [0.000] 1.1566 [0.000] -[kpt 0 5 3] 2.0061 [0.000] +[kpt 0 5 1] -8.5477 [1.600] -8.5477 [1.600] -8.5477 [1.600] -5.3068 [2.000] -0.0970 [0.000] +[kpt 0 5 2] -0.0913 [0.000] -0.0912 [0.000] -0.0911 [0.000] 1.1562 [0.000] 1.1565 [0.000] +[kpt 0 5 3] 2.0055 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 0/100 scf: 5/100 step time: 0.84 scf time: 5.42 secs RMS[dV]: 5.49e-02 ] + quench: [md: 0/100 scf: 5/100 step time: 1.62 scf time: 10.24 secs RMS[dV]: 5.51e-02 ] -average potential = 1.40e-16 +average potential = -1.00e-15 Davidson converged in 3 steps -FERMI ENERGY = -5.30647505 eV -@@ EIGENVALUE SUM = -18.572084 Ha +FERMI ENERGY = -5.30646656 eV +@@ EIGENVALUE SUM = -18.572073 Ha @@ ION_ION = -20.176338 Ha -@@ ELECTROSTATIC = -78.242408 Ha -@@ VXC = -15.789985 Ha -@@ EXC = -12.141066 Ha -@@ TOTAL ENERGY = -113.341911 Ha -@@ estimated error = 1.89e-08 Ha +@@ ELECTROSTATIC = -78.242431 Ha +@@ VXC = -15.789989 Ha +@@ EXC = -12.141070 Ha +@@ TOTAL ENERGY = -113.341923 Ha +@@ estimated error = 1.85e-08 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 6/100 step time: 0.78 scf time: 6.20 secs RMS[dV]: 3.19e-04 ] + quench: [md: 0/100 scf: 6/100 step time: 1.17 scf time: 11.41 secs RMS[dV]: 3.31e-04 ] -average potential = -5.51e-16 +average potential = 2.71e-15 Davidson converged in 3 steps -FERMI ENERGY = -5.30653267 eV -@@ EIGENVALUE SUM = -18.572389 Ha +FERMI ENERGY = -5.30653315 eV +@@ EIGENVALUE SUM = -18.572382 Ha @@ ION_ION = -20.176338 Ha -@@ ELECTROSTATIC = -78.242088 Ha -@@ VXC = -15.789928 Ha -@@ EXC = -12.141024 Ha -@@ TOTAL ENERGY = -113.341911 Ha -@@ estimated error = 3.96e-09 Ha +@@ ELECTROSTATIC = -78.242107 Ha +@@ VXC = -15.789933 Ha +@@ EXC = -12.141029 Ha +@@ TOTAL ENERGY = -113.341923 Ha +@@ estimated error = 3.90e-09 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 7/100 step time: 0.79 scf time: 6.99 secs RMS[dV]: 2.57e-04 ] + quench: [md: 0/100 scf: 7/100 step time: 1.39 scf time: 12.80 secs RMS[dV]: 2.56e-04 ] -average potential = 1.43e-15 +average potential = -9.05e-16 Davidson converged in 3 steps -FERMI ENERGY = -5.30649003 eV -@@ EIGENVALUE SUM = -18.572267 Ha +FERMI ENERGY = -5.30648882 eV +@@ EIGENVALUE SUM = -18.572260 Ha @@ ION_ION = -20.176338 Ha -@@ ELECTROSTATIC = -78.242214 Ha -@@ VXC = -15.789948 Ha -@@ EXC = -12.141040 Ha -@@ TOTAL ENERGY = -113.341911 Ha -@@ estimated error = 5.60e-10 Ha +@@ ELECTROSTATIC = -78.242233 Ha +@@ VXC = -15.789953 Ha +@@ EXC = -12.141044 Ha +@@ TOTAL ENERGY = -113.341923 Ha +@@ estimated error = 5.61e-10 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 8/100 step time: 0.80 scf time: 7.78 secs RMS[dV]: 7.37e-05 ] + quench: [md: 0/100 scf: 8/100 step time: 1.37 scf time: 14.17 secs RMS[dV]: 6.84e-05 ] -average potential = -1.00e-15 +average potential = 6.74e-16 Davidson converged in 3 steps -FERMI ENERGY = -5.30650720 eV -@@ EIGENVALUE SUM = -18.572233 Ha +FERMI ENERGY = -5.30650868 eV +@@ EIGENVALUE SUM = -18.572231 Ha @@ ION_ION = -20.176338 Ha -@@ ELECTROSTATIC = -78.242250 Ha -@@ VXC = -15.789958 Ha -@@ EXC = -12.141048 Ha -@@ TOTAL ENERGY = -113.341911 Ha -@@ estimated error = 5.28e-11 Ha +@@ ELECTROSTATIC = -78.242265 Ha +@@ VXC = -15.789962 Ha +@@ EXC = -12.141052 Ha +@@ TOTAL ENERGY = -113.341923 Ha +@@ estimated error = 5.15e-11 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 9/100 step time: 0.82 scf time: 8.60 secs RMS[dV]: 6.71e-05 ] + quench: [md: 0/100 scf: 9/100 step time: 1.40 scf time: 15.57 secs RMS[dV]: 9.85e-05 ] -average potential = -4.85e-16 +average potential = 1.55e-15 Davidson converged in 3 steps -FERMI ENERGY = -5.30651184 eV -@@ EIGENVALUE SUM = -18.572249 Ha +FERMI ENERGY = -5.30651164 eV +@@ EIGENVALUE SUM = -18.572246 Ha @@ ION_ION = -20.176338 Ha -@@ ELECTROSTATIC = -78.242233 Ha -@@ VXC = -15.789955 Ha -@@ EXC = -12.141046 Ha -@@ TOTAL ENERGY = -113.341911 Ha -@@ estimated error = 1.25e-11 Ha +@@ ELECTROSTATIC = -78.242249 Ha +@@ VXC = -15.789959 Ha +@@ EXC = -12.141050 Ha +@@ TOTAL ENERGY = -113.341923 Ha +@@ estimated error = 1.16e-11 Ha Charge density mixing: Broyden KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 10 0] -71.0642 [2.000] -71.0642 [2.000] -71.0642 [2.000] -8.5477 [1.600] -8.5477 [1.600] +[kpt 0 10 0] -71.0641 [2.000] -71.0641 [2.000] -71.0641 [2.000] -8.5477 [1.600] -8.5477 [1.600] [kpt 0 10 1] -8.5471 [1.600] -8.5471 [1.600] -8.5471 [1.600] -5.3065 [2.000] -0.1012 [0.000] [kpt 0 10 2] -0.0920 [0.000] -0.0920 [0.000] -0.0920 [0.000] 1.1512 [0.000] 1.1512 [0.000] -[kpt 0 10 3] 2.0023 [0.000] +[kpt 0 10 3] 2.0020 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 0/100 scf: 10/100 step time: 0.89 scf time: 9.49 secs RMS[dV]: 2.70e-05 ] + quench: [md: 0/100 scf: 10/100 step time: 1.39 scf time: 16.96 secs RMS[dV]: 4.23e-05 ] - Convergence criterion reached: Energy variation (1.36e-12) is lower than threshold (1.00e-11) + Convergence criterion reached: Energy variation (6.61e-13) is lower than threshold (1.00e-11) potential convergence has been achieved. stopping ... -[ 0 11 11 12 ] Quench.cpp: final total energy = -113.34191089 Ha +[ 0 11 11 19 ] Quench.cpp: final total energy = -113.34192292 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 11 0] -71.0642 [2.000] -71.0642 [2.000] -71.0642 [2.000] -8.5477 [1.600] -8.5477 [1.600] +[kpt 0 11 0] -71.0641 [2.000] -71.0641 [2.000] -71.0641 [2.000] -8.5477 [1.600] -8.5477 [1.600] [kpt 0 11 1] -8.5471 [1.600] -8.5471 [1.600] -8.5471 [1.600] -5.3065 [2.000] -0.1012 [0.000] [kpt 0 11 2] -0.0920 [0.000] -0.0920 [0.000] -0.0920 [0.000] 1.1512 [0.000] 1.1512 [0.000] -[kpt 0 11 3] 2.0023 [0.000] +[kpt 0 11 3] 2.0020 [0.000] Total charge in supercell = 16.00000000 - volume and energy per atom = 864.21323680 -3084.19031709 eV + volume and energy per atom = 864.21323680 -3084.19064443 eV - Vdd took 0.001178 seconds + Vdd took 0.001481 seconds WriteRestart: Output file given as /dev/null, no restart data written ... @@ -412,21 +412,21 @@ WriteRestart: Output file given as /dev/null, no restart data written ... --------TIMING INFORMATION FOR Processor owned the most atoms---------------- Total time Per SCF/step -1-TOTAL 16.15 1.47 +1-TOTAL 19.42 1.77 ----------------------------------------------------------------------------- - 1-TOTAL: Init 2.27 0.21 - 1-TOTAL: run 13.89 1.26 + 1-TOTAL: Init 2.21 0.20 + 1-TOTAL: run 17.22 1.57 --------------------------------------------------------------------------- - 1-TOTAL: run: Force 0.20 0.02 - 1-TOTAL: run: Scf steps 9.48 0.86 + 1-TOTAL: run: Force 0.18 0.02 + 1-TOTAL: run: Scf steps 16.92 1.54 -2-Force 0.20 0.02 +2-Force 0.18 0.02 ----------------------------------------------------------------------------- - 2-Force: core correction 0.02 0.00 + 2-Force: core correction 0.00 0.00 2-Force: corrections 0.04 0.00 - 2-Force: ion-ion 0.01 0.00 - 2-Force: local 0.06 0.01 - 2-Force: non-local 0.07 0.01 + 2-Force: ion-ion 0.02 0.00 + 2-Force: local 0.05 0.00 + 2-Force: non-local 0.06 0.01 2-Force: non-local-betaxpsi 0.03 0.00 2-Force: non-local-get gamma 0.00 0.00 2-Force: non-local-nlforce_par_Q 0.01 0.00 @@ -435,122 +435,129 @@ WriteRestart: Output file given as /dev/null, no restart data written ... 2-Force: non-local-partial gamma 0.00 0.00 2-Force: non-local-veff grad 0.01 0.00 -2-Init 2.27 0.21 +2-Init 2.21 0.20 ----------------------------------------------------------------------------- - 2-Init: GetNewRho 0.04 0.00 - 2-Init: KpointClass 0.66 0.06 - 2-Init: LcaoGetPsi 0.03 0.00 - 2-Init: LcaoGetRho 0.01 0.00 - 2-Init: ReinitIonicPotentials 0.41 0.04 - 2-Init: betaxpsi 0.02 0.00 + 2-Init: GetNewRho 0.09 0.01 + 2-Init: KpointClass 0.39 0.04 + 2-Init: LcaoGetPsi 0.04 0.00 + 2-Init: LcaoGetRho 0.03 0.00 + 2-Init: ReinitIonicPotentials 0.44 0.04 + 2-Init: betaxpsi 0.03 0.00 2-Init: exchange/correlation 0.19 0.02 - 2-Init: hartree 0.22 0.02 + 2-Init: hartree 0.18 0.02 2-Init: normalization 0.00 0.00 - 2-Init: radial potentials 0.16 0.01 - 2-Init: subdiag 0.14 0.01 - 2-Init: weights 0.11 0.01 + 2-Init: radial potentials 0.17 0.02 + 2-Init: subdiag 0.11 0.01 + 2-Init: weights 0.22 0.02 -2-Scf steps 9.48 0.86 +2-Scf steps 16.92 1.54 ----------------------------------------------------------------------------- - 2-Scf steps: Davidson 2.31 0.21 - 2-Scf steps: GetNewRho 0.36 0.03 - 2-Scf steps: Hartree 2.42 0.22 - 2-Scf steps: MgridSubspace 1.52 0.14 - 2-Scf steps: MixRho 0.33 0.03 - 2-Scf steps: exchange/correlation 1.08 0.10 - -3-MgridSubspace 1.52 0.14 + 2-Scf steps: Davidson 7.34 0.67 + 2-Scf steps: GetNewRho 0.94 0.09 + 2-Scf steps: Hartree 2.14 0.19 + 2-Scf steps: MgridSubspace 3.69 0.34 + 2-Scf steps: MixRho 0.26 0.02 + 2-Scf steps: exchange/correlation 1.18 0.11 + +3-MgridSubspace 3.69 0.34 ----------------------------------------------------------------------------- - 3-MgridSubspace: AppNls 0.19 0.02 - 3-MgridSubspace: Beta x psi 0.20 0.02 - 3-MgridSubspace: Diagonalization 0.17 0.02 - 3-MgridSubspace: Mg_eig 0.92 0.08 + 3-MgridSubspace: AppNls 0.14 0.01 + 3-MgridSubspace: Beta x psi 0.34 0.03 + 3-MgridSubspace: Diagonalization 0.51 0.05 + 3-MgridSubspace: Mg_eig 0.00 0.00 -3-ReinitIonicPotentials 0.41 0.04 +3-ReinitIonicPotentials 0.44 0.04 ----------------------------------------------------------------------------- 3-ReinitIonicPotentials: GetNlop 0.02 0.00 - 3-ReinitIonicPotentials: GetWeight 0.28 0.03 + 3-ReinitIonicPotentials: GetWeight 0.32 0.03 3-ReinitIonicPotentials: get_QI 0.00 0.00 3-ReinitIonicPotentials: get_qqq 0.00 0.00 - 3-ReinitIonicPotentials: init_nuc 0.11 0.01 + 3-ReinitIonicPotentials: init_nuc 0.10 0.01 -4-Diagonalization 0.31 0.03 +4-Diagonalization 0.62 0.06 ----------------------------------------------------------------------------- - 4-Diagonalization: AppNls 0.09 0.01 - 4-Diagonalization: Eigensolver 0.04 0.00 + 4-Diagonalization: ELPA/PDSYGVX/PZHEGVX 0.00 0.00 + 4-Diagonalization: Hpsi 0.42 0.04 4-Diagonalization: MPI_Bcast 0.00 0.00 - 4-Diagonalization: PDSYGVX/PZHEGVX 0.00 0.00 - 4-Diagonalization: Update orbitals 0.05 0.00 - 4-Diagonalization: apply operators 0.19 0.02 - 4-Diagonalization: distribute matrices. 0.00 0.00 - 4-Diagonalization: matrix setup/reduce 0.03 0.00 - 4-Diagonalization: scalapack 0.04 0.00 - -5-Functional 1.18 0.11 + 4-Diagonalization: Update orbitals 0.03 0.00 + --------------------------------------------------------------------------- + 4-Diagonalization: Update orbitals: gather 0.00 0.00 + 4-Diagonalization: Update orbitals: gemm 0.01 0.00 + 4-Diagonalization: matrix 0.15 0.01 + --------------------------------------------------------------------------- + 4-Diagonalization: matrix: Allreduce 0.08 0.01 + 4-Diagonalization: matrix: Gemm 0.07 0.01 + +5-Functional 1.28 0.12 ----------------------------------------------------------------------------- - 5-Functional: apply gradient 0.23 0.02 - 5-Functional: apply laplacian 0.09 0.01 - 5-Functional: libxc 0.40 0.04 - 5-Functional: vxc 1.13 0.10 - 5-Functional: vxc grad 0.86 0.08 - 5-Functional: vxc local 0.23 0.02 + 5-Functional: apply gradient 0.36 0.03 + 5-Functional: apply laplacian 0.08 0.01 + 5-Functional: libxc 0.36 0.03 + 5-Functional: vxc 1.24 0.11 + 5-Functional: vxc grad 0.91 0.08 + 5-Functional: vxc local 0.22 0.02 5-Functional: vxc nonlocal 0.00 0.00 -6-Davidson 2.31 0.21 +6-Davidson 7.34 0.67 ----------------------------------------------------------------------------- - 6-Davidson: Betaxpsi 0.46 0.04 - 6-Davidson: apply hamiltonian 0.71 0.06 - 6-Davidson: diagonalization 0.04 0.00 - 6-Davidson: generate residuals 0.28 0.03 - 6-Davidson: matrix setup/reduce 0.29 0.03 - 6-Davidson: normalization 0.03 0.00 - 6-Davidson: precondition 0.36 0.03 - 6-Davidson: refresh h_psi and s_psi 0.03 0.00 + 6-Davidson: Betaxpsi 0.80 0.07 + 6-Davidson: apply hamiltonian 1.99 0.18 + 6-Davidson: diagonalization 0.06 0.01 + 6-Davidson: generate residuals 0.25 0.02 + 6-Davidson: matrix setup/reduce 0.70 0.06 + 6-Davidson: normalization 0.29 0.03 + 6-Davidson: precondition 3.16 0.29 + 6-Davidson: refresh h_psi and s_psi 0.02 0.00 6-Davidson: reset hr,sr,vr 0.00 0.00 - 6-Davidson: rotate orbitals 0.11 0.01 + 6-Davidson: rotate orbitals 0.06 0.01 -AppNls 0.74 0.07 +AppNls 0.58 0.05 ----------------------------------------------------------------------------- AppNls: data_rearrange 0.00 0.00 --------------------------------------------------------------------------- AppNls: data_rearrange: alloc and zeros 0.00 0.00 AppNls: data_rearrange: dnm 0.00 0.00 AppNls: data_rearrange: sint 0.00 0.00 - AppNls: nv 0.67 0.06 + AppNls: nv 0.53 0.05 AppNls: nv_work 0.00 0.00 -App_gradient 0.29 0.03 +App_gradient 0.41 0.04 + +Compute Hpsi 0.42 0.04 +----------------------------------------------------------------------------- + Compute Hpsi: AppNls 0.06 0.01 + Compute Hpsi: Threaded Apply H 0.36 0.03 GlobalSums 0.11 0.01 -Init 1.61 0.15 +Init 1.82 0.17 -Init Voronoi 0.02 0.00 +Init Voronoi 0.04 0.00 -Mix rho 0.33 0.03 +Mix rho 0.27 0.02 ----------------------------------------------------------------------------- - Mix rho: Broyden 0.30 0.03 - Mix rho: Linear 0.02 0.00 + Mix rho: Broyden 0.20 0.02 + Mix rho: Linear 0.01 0.00 -Orbital 0.01 0.00 +Orbital 0.02 0.00 ----------------------------------------------------------------------------- - Orbital: phase and set 0.01 0.00 - Orbital: proj cal 0.01 0.00 + Orbital: phase and set 0.02 0.00 + Orbital: proj cal 0.02 0.00 -VhPfft 2.45 0.22 +VhPfft 2.17 0.20 -Weight 0.10 0.01 +Weight 0.20 0.02 -radial beta 0.11 0.01 +radial beta 0.09 0.01 ------------------------- TIMING INFORMATION FOR THREADS ------------------- Min Max Avg -GlobalSums 0.08 0.08 0.08 +GlobalSums 1.44 1.44 0.72 ----------------------------------------------------------------------------- -Mg_eig 0.91 0.91 0.91 +Mg_eig 2.68 2.68 1.34 ----------------------------------------------------------------------------- - Mg_eig: apply hamiltonian 0.50 0.50 0.50 - Mg_eig: mgrid_solv 0.11 0.11 0.11 + Mg_eig: apply hamiltonian 0.94 0.94 0.47 + Mg_eig: mgrid_solv 0.73 0.73 0.36 diff --git a/tests/RMG/Pt-bulk-spinorbit/input b/tests/RMG/Pt-bulk-spinorbit/input index acaa8979e..0041f103f 100644 --- a/tests/RMG/Pt-bulk-spinorbit/input +++ b/tests/RMG/Pt-bulk-spinorbit/input @@ -1,7 +1,7 @@ # Description of run. description="atom_Pt_pp" -test_energy="-45.09801696" +test_energy="-45.09801722" test_steps = "9" test_steps_tolerance = "1" diff --git a/tests/RMG/Pt-bulk-spinorbit/input.ref.log b/tests/RMG/Pt-bulk-spinorbit/input.ref.log index e715250e3..a72552729 100644 --- a/tests/RMG/Pt-bulk-spinorbit/input.ref.log +++ b/tests/RMG/Pt-bulk-spinorbit/input.ref.log @@ -1,4 +1,4 @@ -RMG initialization ... 1 image(s) total, 1 per node. 24 MPI processes/image. Thread level 2. +RMG initialization ... 1 image(s) total, 1 per node. 16 MPI processes/image. Thread level 2. * * * * * * * * * * @@ -8,9 +8,9 @@ RMG initialization ... 1 image(s) total, 1 per node. 24 MPI processes/image. Thr -- A Real Space Multigrid Electronic structure code -- -- More information at www.rmgdft.org -- -Code Revision: v4.0.0_beta_1428_gc19fd2a4 -Build Date: Nov 23 2022 08:22:11 -Start time: Wed Nov 23 08:27:16 2022 +Code Revision: 5.0.0_beta1_135_ga9bc109b +Build Date: Mar 29 2023 18:32:46 +Start time: Wed Mar 29 18:36:03 2023 NOTICE: RMG internal pseudopotentials have switched to ONCVP from Ultrasoft. You can revert to Ultrasoft by @@ -31,15 +31,15 @@ Run Setup System charge: Neutral Processor Topology - Total PEs: 12 - X direction: 3 + Total PEs: 8 + X direction: 2 Y direction: 2 Z direction: 2 MG Threads/PE: 1 OMP Threads/PE: 1 Grid Points (Linear Anisotropy: 1.000) - X: Total: 32 Per PE: 11 Spacing:0.164 a0 + X: Total: 32 Per PE: 16 Spacing:0.164 a0 Y: Total: 32 Per PE: 16 Spacing:0.164 a0 Z: Total: 32 Per PE: 16 Spacing:0.164 a0 @@ -150,9 +150,9 @@ Pseudopotential generation information: Memory usage (Mbytes): Min Max Total - wave functions 32.77 36.05 838.89 - beta-functions 1.07 1.17 27.31 - q-functions 2.49 6.84 122.33 + wave functions 52.43 52.43 3355.51 + beta-functions 68.24 68.24 545.91 + q-functions 7.17 8.13 122.33 @@ -183,10 +183,10 @@ Diagonalization using lapack for step=0 count=5 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.125000 -[kpt 0 -1 0] 8.9917 [1.000] 8.9918 [1.000] 13.8667 [1.000] 13.8667 [1.000] 14.0411 [1.000] +[kpt 0 -1 0] 8.9914 [1.000] 8.9914 [1.000] 13.8667 [1.000] 13.8667 [1.000] 14.0411 [1.000] [kpt 0 -1 1] 14.0411 [1.000] 15.0855 [1.000] 15.0855 [1.000] 16.5214 [1.000] 16.5214 [1.000] -[kpt 0 -1 2] 16.7327 [1.000] 16.7327 [1.000] 2864.2923 [0.000] 2865.0249 [0.000] 3180.0164 [0.000] -[kpt 0 -1 3] 3180.6989 [0.000] 3252.3983 [0.000] 3252.9541 [0.000] 3431.9284 [0.000] 3432.5454 [0.000] +[kpt 0 -1 2] 16.7327 [1.000] 16.7327 [1.000] 2864.2868 [0.000] 2865.0198 [0.000] 3180.0086 [0.000] +[kpt 0 -1 3] 3180.6914 [0.000] 3252.3944 [0.000] 3252.9487 [0.000] 3431.9071 [0.000] 3432.5248 [0.000] @@ -194,10 +194,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.125000 0.375000 -[kpt 1 -1 0] 11.0413 [1.000] 11.0413 [1.000] 13.7629 [1.000] 13.7629 [1.000] 14.2945 [1.000] -[kpt 1 -1 1] 14.2945 [1.000] 15.3726 [1.000] 15.3726 [1.000] 16.5127 [1.000] 16.5127 [1.000] -[kpt 1 -1 2] 18.3919 [0.537] 18.3919 [0.537] 2874.5077 [0.000] 2874.7171 [0.000] 3023.8344 [0.000] -[kpt 1 -1 3] 3024.6765 [0.000] 3287.5244 [0.000] 3289.1978 [0.000] 3562.0724 [0.000] 3562.3375 [0.000] +[kpt 1 -1 0] 11.0402 [1.000] 11.0402 [1.000] 13.7627 [1.000] 13.7627 [1.000] 14.2941 [1.000] +[kpt 1 -1 1] 14.2941 [1.000] 15.3726 [1.000] 15.3726 [1.000] 16.5127 [1.000] 16.5127 [1.000] +[kpt 1 -1 2] 18.3912 [0.538] 18.3912 [0.538] 2874.5144 [0.000] 2874.7236 [0.000] 3023.8284 [0.000] +[kpt 1 -1 3] 3024.6708 [0.000] 3287.5393 [0.000] 3289.2135 [0.000] 3562.0733 [0.000] 3562.3393 [0.000] @@ -205,10 +205,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.125000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 0.125000 -0.375000 -[kpt 2 -1 0] 11.2863 [1.000] 11.2863 [1.000] 13.6852 [1.000] 13.6852 [1.000] 14.9434 [1.000] -[kpt 2 -1 1] 14.9434 [1.000] 16.6857 [1.000] 16.6858 [1.000] 18.3488 [0.590] 18.3488 [0.590] -[kpt 2 -1 2] 23.4492 [0.000] 23.4492 [0.000] 2438.7598 [0.000] 2442.4785 [0.000] 2854.4335 [0.000] -[kpt 2 -1 3] 2856.0510 [0.000] 3268.3380 [0.000] 3272.7675 [0.000] 3480.3260 [0.000] 3481.2375 [0.000] +[kpt 2 -1 0] 11.2857 [1.000] 11.2857 [1.000] 13.6851 [1.000] 13.6851 [1.000] 14.9433 [1.000] +[kpt 2 -1 1] 14.9433 [1.000] 16.6853 [1.000] 16.6854 [1.000] 18.3486 [0.590] 18.3487 [0.590] +[kpt 2 -1 2] 23.4379 [0.000] 23.4379 [0.000] 2438.7370 [0.000] 2442.4548 [0.000] 2854.4302 [0.000] +[kpt 2 -1 3] 2856.0482 [0.000] 3268.3565 [0.000] 3272.7849 [0.000] 3480.3370 [0.000] 3481.2486 [0.000] @@ -216,10 +216,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 0.125000 -0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 0.125000 -0.125000 -[kpt 3 -1 0] 10.2237 [1.000] 10.2237 [1.000] 13.3685 [1.000] 13.3685 [1.000] 14.3588 [1.000] -[kpt 3 -1 1] 14.3588 [1.000] 15.5901 [1.000] 15.5901 [1.000] 16.3113 [1.000] 16.3113 [1.000] -[kpt 3 -1 2] 17.3021 [0.996] 17.3022 [0.996] 2783.9939 [0.000] 2785.4800 [0.000] 3033.5445 [0.000] -[kpt 3 -1 3] 3034.0237 [0.000] 3078.5334 [0.000] 3079.1649 [0.000] 3370.8219 [0.000] 3370.9231 [0.000] +[kpt 3 -1 0] 10.2230 [1.000] 10.2230 [1.000] 13.3684 [1.000] 13.3684 [1.000] 14.3587 [1.000] +[kpt 3 -1 1] 14.3587 [1.000] 15.5900 [1.000] 15.5900 [1.000] 16.3112 [1.000] 16.3112 [1.000] +[kpt 3 -1 2] 17.3021 [0.996] 17.3021 [0.996] 2783.9876 [0.000] 2785.4731 [0.000] 3033.5586 [0.000] +[kpt 3 -1 3] 3034.0373 [0.000] 3078.5240 [0.000] 3079.1562 [0.000] 3370.8220 [0.000] 3370.9238 [0.000] @@ -227,10 +227,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 0.125000 -0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.125000 0.375000 0.375000 -[kpt 4 -1 0] 11.5709 [1.000] 11.5709 [1.000] 12.5141 [1.000] 12.5141 [1.000] 14.8117 [1.000] -[kpt 4 -1 1] 14.8118 [1.000] 16.4963 [1.000] 16.4963 [1.000] 17.8459 [0.947] 17.8459 [0.947] -[kpt 4 -1 2] 18.6386 [0.253] 18.6386 [0.253] 2651.8290 [0.000] 2652.6980 [0.000] 3153.0042 [0.000] -[kpt 4 -1 3] 3155.4495 [0.000] 3411.0884 [0.000] 3412.5795 [0.000] 3613.4639 [0.000] 3613.8559 [0.000] +[kpt 4 -1 0] 11.5699 [1.000] 11.5699 [1.000] 12.5140 [1.000] 12.5140 [1.000] 14.8106 [1.000] +[kpt 4 -1 1] 14.8106 [1.000] 16.4961 [1.000] 16.4961 [1.000] 17.8452 [0.947] 17.8452 [0.947] +[kpt 4 -1 2] 18.6371 [0.254] 18.6371 [0.254] 2651.8175 [0.000] 2652.6867 [0.000] 3153.0634 [0.000] +[kpt 4 -1 3] 3155.5097 [0.000] 3411.0990 [0.000] 3412.5879 [0.000] 3613.4524 [0.000] 3613.8446 [0.000] @@ -238,10 +238,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.125000 0.375000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.125000 0.375000 -0.375000 -[kpt 5 -1 0] 12.2719 [1.000] 12.2719 [1.000] 12.9932 [1.000] 12.9932 [1.000] 14.8325 [1.000] -[kpt 5 -1 1] 14.8326 [1.000] 16.7710 [1.000] 16.7710 [1.000] 18.4122 [0.512] 18.4122 [0.512] -[kpt 5 -1 2] 25.6656 [0.000] 25.6656 [0.000] 2257.9307 [0.000] 2261.6495 [0.000] 3104.8302 [0.000] -[kpt 5 -1 3] 3105.6943 [0.000] 3245.6833 [0.000] 3246.9461 [0.000] 3362.4213 [0.000] 3364.0832 [0.000] +[kpt 5 -1 0] 12.2717 [1.000] 12.2717 [1.000] 12.9931 [1.000] 12.9931 [1.000] 14.8321 [1.000] +[kpt 5 -1 1] 14.8321 [1.000] 16.7708 [1.000] 16.7709 [1.000] 18.4121 [0.512] 18.4121 [0.512] +[kpt 5 -1 2] 25.6437 [0.000] 25.6438 [0.000] 2257.9546 [0.000] 2261.6681 [0.000] 3104.8126 [0.000] +[kpt 5 -1 3] 3105.6789 [0.000] 3245.6845 [0.000] 3246.9470 [0.000] 3362.4254 [0.000] 3364.0858 [0.000] @@ -249,10 +249,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.125000 0.375000 -0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.125000 0.375000 -0.125000 -[kpt 6 -1 0] 12.1028 [1.000] 12.1028 [1.000] 13.5148 [1.000] 13.5148 [1.000] 14.0936 [1.000] -[kpt 6 -1 1] 14.0937 [1.000] 15.9854 [1.000] 15.9855 [1.000] 17.6504 [0.979] 17.6505 [0.979] -[kpt 6 -1 2] 20.9394 [0.000] 20.9394 [0.000] 2776.1955 [0.000] 2778.4344 [0.000] 2981.3122 [0.000] -[kpt 6 -1 3] 2982.0202 [0.000] 3152.2548 [0.000] 3153.2424 [0.000] 3571.7693 [0.000] 3572.3624 [0.000] +[kpt 6 -1 0] 12.1018 [1.000] 12.1018 [1.000] 13.5148 [1.000] 13.5148 [1.000] 14.0928 [1.000] +[kpt 6 -1 1] 14.0929 [1.000] 15.9851 [1.000] 15.9852 [1.000] 17.6503 [0.979] 17.6503 [0.979] +[kpt 6 -1 2] 20.9334 [0.000] 20.9335 [0.000] 2776.2021 [0.000] 2778.4413 [0.000] 2981.3015 [0.000] +[kpt 6 -1 3] 2982.0096 [0.000] 3152.2960 [0.000] 3153.2814 [0.000] 3571.7701 [0.000] 3572.3636 [0.000] @@ -260,10 +260,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.125000 0.375000 -0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.125000 -0.375000 -0.375000 -[kpt 7 -1 0] 11.3700 [1.000] 11.3700 [1.000] 11.8892 [1.000] 11.8892 [1.000] 17.0965 [0.999] -[kpt 7 -1 1] 17.0966 [0.999] 17.6658 [0.978] 17.6658 [0.978] 18.7323 [0.175] 18.7323 [0.175] -[kpt 7 -1 2] 25.0291 [0.000] 25.0291 [0.000] 2432.8888 [0.000] 2434.9843 [0.000] 2846.6649 [0.000] -[kpt 7 -1 3] 2847.5636 [0.000] 3366.4885 [0.000] 3368.0130 [0.000] 3485.0938 [0.000] 3485.6435 [0.000] +[kpt 7 -1 0] 11.3697 [1.000] 11.3697 [1.000] 11.8892 [1.000] 11.8892 [1.000] 17.0960 [0.999] +[kpt 7 -1 1] 17.0961 [0.999] 17.6657 [0.978] 17.6657 [0.978] 18.7321 [0.175] 18.7321 [0.175] +[kpt 7 -1 2] 25.0096 [0.000] 25.0096 [0.000] 2432.8511 [0.000] 2434.9453 [0.000] 2846.6770 [0.000] +[kpt 7 -1 3] 2847.5751 [0.000] 3366.4773 [0.000] 3368.0033 [0.000] 3485.0617 [0.000] 3485.6116 [0.000] @@ -271,10 +271,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.125000 -0.375000 -0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.375000 0.375000 0.375000 -[kpt 8 -1 0] 10.8154 [1.000] 10.8154 [1.000] 13.8669 [1.000] 13.8669 [1.000] 14.9580 [1.000] -[kpt 8 -1 1] 14.9580 [1.000] 16.8032 [1.000] 16.8032 [1.000] 17.9686 [0.906] 17.9686 [0.906] -[kpt 8 -1 2] 18.1022 [0.832] 18.1022 [0.832] 2764.9249 [0.000] 2768.2058 [0.000] 2956.8026 [0.000] -[kpt 8 -1 3] 2960.1073 [0.000] 3070.6906 [0.000] 3070.8887 [0.000] 3371.8700 [0.000] 3372.0290 [0.000] +[kpt 8 -1 0] 10.8147 [1.000] 10.8147 [1.000] 13.8669 [1.000] 13.8669 [1.000] 14.9579 [1.000] +[kpt 8 -1 1] 14.9579 [1.000] 16.8008 [1.000] 16.8009 [1.000] 17.9670 [0.906] 17.9671 [0.906] +[kpt 8 -1 2] 18.1021 [0.832] 18.1021 [0.832] 2764.9364 [0.000] 2768.2179 [0.000] 2956.7907 [0.000] +[kpt 8 -1 3] 2960.0961 [0.000] 3070.6799 [0.000] 3070.8770 [0.000] 3371.8694 [0.000] 3372.0279 [0.000] @@ -282,10 +282,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.375000 0.375000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.375000 0.375000 -0.375000 -[kpt 9 -1 0] 12.2353 [1.000] 12.2354 [1.000] 13.4800 [1.000] 13.4800 [1.000] 15.1597 [1.000] -[kpt 9 -1 1] 15.1598 [1.000] 15.9053 [1.000] 15.9053 [1.000] 17.7591 [0.965] 17.7591 [0.965] -[kpt 9 -1 2] 23.8024 [0.000] 23.8024 [0.000] 1941.9366 [0.000] 1946.4409 [0.000] 2762.4272 [0.000] -[kpt 9 -1 3] 2763.9079 [0.000] 3430.7870 [0.000] 3432.1855 [0.000] 3611.2640 [0.000] 3612.2331 [0.000] +[kpt 9 -1 0] 12.2348 [1.000] 12.2348 [1.000] 13.4798 [1.000] 13.4799 [1.000] 15.1595 [1.000] +[kpt 9 -1 1] 15.1596 [1.000] 15.9052 [1.000] 15.9053 [1.000] 17.7590 [0.965] 17.7590 [0.965] +[kpt 9 -1 2] 23.7865 [0.000] 23.7866 [0.000] 1941.9216 [0.000] 1946.4255 [0.000] 2762.4123 [0.000] +[kpt 9 -1 3] 2763.8914 [0.000] 3430.7892 [0.000] 3432.1867 [0.000] 3611.2650 [0.000] 3612.2342 [0.000] @@ -306,13 +306,13 @@ Diagonalization using lapack for step=0 count=9 Diagonalization using lapack for step=0 count=10 -FERMI ENERGY = 19.33121110 eV -@@ EIGENVALUE SUM = 5.547091 Ha +FERMI ENERGY = 19.36505123 eV +@@ EIGENVALUE SUM = 5.571895 Ha @@ ION_ION = -30.895297 Ha -@@ ELECTROSTATIC = -2.263676 Ha -@@ VXC = -7.578058 Ha -@@ EXC = -25.118558 Ha -@@ TOTAL ENERGY = -45.152383 Ha +@@ ELECTROSTATIC = -2.263476 Ha +@@ VXC = -7.577952 Ha +@@ EXC = -25.118450 Ha +@@ TOTAL ENERGY = -45.127377 Ha @@ estimated error = **************** Charge density mixing: Linear with a constant of 0.50 @@ -322,17 +322,17 @@ Charge density mixing: Linear with a constant of 0.50 Creating directory Waves successfully WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 10.1 Mb -WriteData: writing took 0.0 seconds, writing speed 1170.210 Mbps +WriteData: total size of each of the 8 files = 14.8 Mb +WriteData: writing took 0.0 seconds, writing speed 842.675 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.125000 -[kpt 0 0 0] 8.3313 [1.000] 8.3316 [1.000] 14.5838 [1.000] 14.5855 [1.000] 14.8587 [1.000] -[kpt 0 0 1] 14.8604 [1.000] 15.7363 [1.000] 15.7412 [1.000] 17.4028 [1.000] 17.4039 [1.000] -[kpt 0 0 2] 17.6187 [1.000] 17.6216 [1.000] 41.1201 [0.000] 41.1710 [0.000] 44.5303 [0.000] -[kpt 0 0 3] 44.8249 [0.000] 51.5452 [0.000] 51.7326 [0.000] 65.5743 [0.000] 65.8930 [0.000] +[kpt 0 0 0] 8.3560 [1.000] 8.3575 [1.000] 14.5983 [1.000] 14.6003 [1.000] 14.8668 [1.000] +[kpt 0 0 1] 14.8687 [1.000] 15.7450 [1.000] 15.7503 [1.000] 17.4157 [1.000] 17.4186 [1.000] +[kpt 0 0 2] 17.6239 [1.000] 17.6265 [1.000] 44.4555 [0.000] 44.4930 [0.000] 50.5934 [0.000] +[kpt 0 0 3] 50.8723 [0.000] 65.5034 [0.000] 65.7448 [0.000] 78.1582 [0.000] 78.6409 [0.000] @@ -340,10 +340,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.125000 0.375000 -[kpt 1 0 0] 10.8348 [1.000] 10.8389 [1.000] 14.0724 [1.000] 14.0769 [1.000] 14.8025 [1.000] -[kpt 1 0 1] 14.8056 [1.000] 16.0151 [1.000] 16.0178 [1.000] 17.2576 [1.000] 17.2676 [1.000] -[kpt 1 0 2] 19.2573 [0.591] 19.2630 [0.584] 37.6733 [0.000] 37.7587 [0.000] 47.5919 [0.000] -[kpt 1 0 3] 47.9987 [0.000] 53.0145 [0.000] 53.3018 [0.000] 87.7166 [0.000] 88.0782 [0.000] +[kpt 1 0 0] 10.8835 [1.000] 10.8890 [1.000] 14.1528 [1.000] 14.1574 [1.000] 14.8778 [1.000] +[kpt 1 0 1] 14.8803 [1.000] 16.0418 [1.000] 16.0452 [1.000] 17.2870 [1.000] 17.2982 [1.000] +[kpt 1 0 2] 19.2870 [0.596] 19.2939 [0.588] 43.6557 [0.000] 43.8333 [0.000] 56.9367 [0.000] +[kpt 1 0 3] 57.1867 [0.000] 61.4093 [0.000] 61.6895 [0.000] 104.3277 [0.000] 105.0705 [0.000] @@ -351,10 +351,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.125000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 0.125000 -0.375000 -[kpt 2 0 0] 11.5203 [1.000] 11.5226 [1.000] 14.3140 [1.000] 14.3203 [1.000] 15.3985 [1.000] -[kpt 2 0 1] 15.4168 [1.000] 16.0315 [1.000] 16.0600 [1.000] 19.3396 [0.490] 19.3489 [0.478] -[kpt 2 0 2] 20.8553 [0.000] 20.9070 [0.000] 25.0687 [0.000] 25.1079 [0.000] 51.5548 [0.000] -[kpt 2 0 3] 52.0010 [0.000] 67.2015 [0.000] 67.6060 [0.000] 82.5531 [0.000] 84.4499 [0.000] +[kpt 2 0 0] 11.5486 [1.000] 11.5514 [1.000] 14.3596 [1.000] 14.3654 [1.000] 15.5111 [1.000] +[kpt 2 0 1] 15.5324 [1.000] 16.4587 [1.000] 16.4984 [1.000] 19.3865 [0.473] 19.3944 [0.463] +[kpt 2 0 2] 21.8987 [0.000] 21.9712 [0.000] 26.2668 [0.000] 26.3678 [0.000] 62.5935 [0.000] +[kpt 2 0 3] 63.2264 [0.000] 77.7661 [0.000] 78.6785 [0.000] 102.0330 [0.000] 104.0422 [0.000] @@ -362,10 +362,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 0.125000 -0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 0.125000 -0.125000 -[kpt 3 0 0] 9.8093 [1.000] 9.8101 [1.000] 13.8967 [1.000] 13.9004 [1.000] 15.1265 [1.000] -[kpt 3 0 1] 15.1329 [1.000] 16.2315 [1.000] 16.2380 [1.000] 16.9909 [1.000] 16.9947 [1.000] -[kpt 3 0 2] 18.2151 [0.996] 18.2172 [0.996] 40.0624 [0.000] 40.4194 [0.000] 52.7951 [0.000] -[kpt 3 0 3] 53.0678 [0.000] 77.7284 [0.000] 78.3721 [0.000] 107.4230 [0.000] 108.5212 [0.000] +[kpt 3 0 0] 9.8446 [1.000] 9.8470 [1.000] 13.9318 [1.000] 13.9359 [1.000] 15.1506 [1.000] +[kpt 3 0 1] 15.1576 [1.000] 16.2578 [1.000] 16.2644 [1.000] 17.0295 [1.000] 17.0331 [1.000] +[kpt 3 0 2] 18.2275 [0.997] 18.2326 [0.997] 47.2745 [0.000] 47.4096 [0.000] 65.1960 [0.000] +[kpt 3 0 3] 65.3213 [0.000] 103.6798 [0.000] 104.5004 [0.000] 120.5200 [0.000] 121.1936 [0.000] @@ -373,10 +373,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 0.125000 -0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.125000 0.375000 0.375000 -[kpt 4 0 0] 11.5846 [1.000] 11.5927 [1.000] 12.9363 [1.000] 12.9400 [1.000] 15.0865 [1.000] -[kpt 4 0 1] 15.1036 [1.000] 17.1682 [1.000] 17.1762 [1.000] 18.6145 [0.973] 18.6250 [0.972] -[kpt 4 0 2] 19.3148 [0.521] 19.3254 [0.507] 39.5678 [0.000] 40.7762 [0.000] 43.2666 [0.000] -[kpt 4 0 3] 44.1955 [0.000] 58.8027 [0.000] 59.0289 [0.000] 63.0976 [0.000] 63.6215 [0.000] +[kpt 4 0 0] 11.6206 [1.000] 11.6284 [1.000] 12.9726 [1.000] 12.9758 [1.000] 15.1940 [1.000] +[kpt 4 0 1] 15.2126 [1.000] 17.2218 [1.000] 17.2294 [1.000] 18.6685 [0.970] 18.6761 [0.969] +[kpt 4 0 2] 19.3611 [0.505] 19.3713 [0.492] 45.9082 [0.000] 46.5720 [0.000] 48.8948 [0.000] +[kpt 4 0 3] 49.4064 [0.000] 69.1813 [0.000] 70.1608 [0.000] 80.4112 [0.000] 81.8125 [0.000] @@ -384,10 +384,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.125000 0.375000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.125000 0.375000 -0.375000 -[kpt 5 0 0] 12.5692 [1.000] 12.5742 [1.000] 13.1143 [1.000] 13.1208 [1.000] 14.8709 [1.000] -[kpt 5 0 1] 14.8934 [1.000] 17.4137 [1.000] 17.4254 [1.000] 19.4145 [0.397] 19.4245 [0.385] -[kpt 5 0 2] 24.5981 [0.000] 24.6339 [0.000] 26.5519 [0.000] 26.6857 [0.000] 40.7772 [0.000] -[kpt 5 0 3] 42.2112 [0.000] 58.8862 [0.000] 59.2420 [0.000] 78.5125 [0.000] 80.3905 [0.000] +[kpt 5 0 0] 12.6176 [1.000] 12.6231 [1.000] 13.1592 [1.000] 13.1682 [1.000] 15.0372 [1.000] +[kpt 5 0 1] 15.0604 [1.000] 17.4744 [1.000] 17.4862 [1.000] 19.4378 [0.410] 19.4454 [0.401] +[kpt 5 0 2] 24.7982 [0.000] 24.8223 [0.000] 28.4761 [0.000] 28.6470 [0.000] 51.3343 [0.000] +[kpt 5 0 3] 52.5487 [0.000] 65.1059 [0.000] 65.7299 [0.000] 86.9613 [0.000] 89.0521 [0.000] @@ -395,10 +395,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.125000 0.375000 -0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.125000 0.375000 -0.125000 -[kpt 6 0 0] 12.2298 [1.000] 12.2379 [1.000] 13.7845 [1.000] 13.7951 [1.000] 14.2020 [1.000] -[kpt 6 0 1] 14.2214 [1.000] 16.5188 [1.000] 16.5398 [1.000] 18.4459 [0.988] 18.4665 [0.987] -[kpt 6 0 2] 20.9817 [0.000] 20.9957 [0.000] 30.1242 [0.000] 30.7221 [0.000] 44.9048 [0.000] -[kpt 6 0 3] 46.0995 [0.000] 56.9664 [0.000] 57.3682 [0.000] 83.7461 [0.000] 84.7418 [0.000] +[kpt 6 0 0] 12.2623 [1.000] 12.2711 [1.000] 13.9123 [1.000] 13.9313 [1.000] 14.2783 [1.000] +[kpt 6 0 1] 14.3106 [1.000] 16.5837 [1.000] 16.6085 [1.000] 18.4957 [0.987] 18.5146 [0.986] +[kpt 6 0 2] 21.1835 [0.000] 21.1972 [0.000] 34.0312 [0.000] 34.6853 [0.000] 51.9755 [0.000] +[kpt 6 0 3] 52.8562 [0.000] 67.6990 [0.000] 68.1490 [0.000] 97.9974 [0.000] 99.4401 [0.000] @@ -406,10 +406,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.125000 0.375000 -0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.125000 -0.375000 -0.375000 -[kpt 7 0 0] 11.6576 [1.000] 11.6606 [1.000] 12.2895 [1.000] 12.2924 [1.000] 17.1790 [1.000] -[kpt 7 0 1] 17.2495 [1.000] 18.4891 [0.985] 18.4953 [0.985] 19.6823 [0.147] 19.6909 [0.142] -[kpt 7 0 2] 22.0216 [0.000] 22.0903 [0.000] 28.8165 [0.000] 29.0521 [0.000] 37.9360 [0.000] -[kpt 7 0 3] 38.2325 [0.000] 63.7884 [0.000] 64.9312 [0.000] 79.9033 [0.000] 80.9812 [0.000] +[kpt 7 0 0] 11.6733 [1.000] 11.6750 [1.000] 12.3150 [1.000] 12.3186 [1.000] 17.4448 [1.000] +[kpt 7 0 1] 17.5095 [1.000] 18.5361 [0.984] 18.5418 [0.984] 19.7291 [0.139] 19.7333 [0.137] +[kpt 7 0 2] 22.7551 [0.000] 22.8018 [0.000] 31.4963 [0.000] 31.8018 [0.000] 46.9499 [0.000] +[kpt 7 0 3] 47.3422 [0.000] 79.8310 [0.000] 81.1345 [0.000] 95.8154 [0.000] 97.5553 [0.000] @@ -417,10 +417,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.125000 -0.375000 -0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.375000 0.375000 0.375000 -[kpt 8 0 0] 10.9322 [1.000] 10.9331 [1.000] 14.6307 [1.000] 14.6317 [1.000] 15.5547 [1.000] -[kpt 8 0 1] 15.5598 [1.000] 16.1024 [1.000] 16.1709 [1.000] 18.3718 [0.992] 18.3769 [0.992] -[kpt 8 0 2] 19.0548 [0.799] 19.0582 [0.797] 33.5240 [0.000] 34.2256 [0.000] 50.6855 [0.000] -[kpt 8 0 3] 51.6013 [0.000] 69.9777 [0.000] 70.2685 [0.000] 111.7118 [0.000] 113.3138 [0.000] +[kpt 8 0 0] 10.9487 [1.000] 10.9501 [1.000] 14.6457 [1.000] 14.6467 [1.000] 15.5824 [1.000] +[kpt 8 0 1] 15.5877 [1.000] 16.3753 [1.000] 16.4609 [1.000] 18.4636 [0.989] 18.4695 [0.989] +[kpt 8 0 2] 19.0589 [0.822] 19.0627 [0.819] 37.8879 [0.000] 38.8506 [0.000] 59.7095 [0.000] +[kpt 8 0 3] 60.7424 [0.000] 96.9865 [0.000] 97.4181 [0.000] 123.5550 [0.000] 124.2780 [0.000] @@ -428,19 +428,19 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.375000 0.375000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.375000 0.375000 -0.375000 -[kpt 9 0 0] 12.5843 [1.000] 12.5865 [1.000] 13.7240 [1.000] 13.7274 [1.000] 15.1126 [1.000] -[kpt 9 0 1] 15.1235 [1.000] 16.4821 [1.000] 16.4908 [1.000] 18.6860 [0.962] 18.6935 [0.960] -[kpt 9 0 2] 23.3609 [0.000] 23.3651 [0.000] 31.0247 [0.000] 31.0966 [0.000] 41.9638 [0.000] -[kpt 9 0 3] 42.1320 [0.000] 54.8129 [0.000] 55.6334 [0.000] 77.7021 [0.000] 78.1979 [0.000] +[kpt 9 0 0] 12.6090 [1.000] 12.6127 [1.000] 13.7631 [1.000] 13.7671 [1.000] 15.2725 [1.000] +[kpt 9 0 1] 15.2819 [1.000] 16.5262 [1.000] 16.5419 [1.000] 18.6967 [0.966] 18.7052 [0.964] +[kpt 9 0 2] 23.4706 [0.000] 23.4756 [0.000] 32.5190 [0.000] 32.5938 [0.000] 47.8014 [0.000] +[kpt 9 0 3] 48.1300 [0.000] 65.3738 [0.000] 66.3210 [0.000] 88.6916 [0.000] 89.4590 [0.000] -Total charge in supercell = 9.97996647 - quench: [md: 0/100 scf: 0/100 step time: 1.43 scf time: 1.47 secs RMS[dV]: 1.37e-02 ] +Total charge in supercell = 9.98190401 + quench: [md: 0/100 scf: 0/100 step time: 2.01 scf time: 2.09 secs RMS[dV]: 1.37e-02 ] -average potential = 2.64e-16 +average potential = -1.11e-16 Diagonalization using lapack for step=1 count=11 @@ -457,19 +457,19 @@ Diagonalization using lapack for step=1 count=14 Diagonalization using lapack for step=1 count=15 -FERMI ENERGY = 18.74309040 eV -@@ EIGENVALUE SUM = 5.412700 Ha +FERMI ENERGY = 18.96470718 eV +@@ EIGENVALUE SUM = 5.470331 Ha @@ ION_ION = -30.895297 Ha -@@ ELECTROSTATIC = -2.088668 Ha -@@ VXC = -7.481354 Ha -@@ EXC = -25.020012 Ha -@@ TOTAL ENERGY = -45.109924 Ha -@@ estimated error = 1.46e-02 Ha +@@ ELECTROSTATIC = -2.150576 Ha +@@ VXC = -7.514071 Ha +@@ EXC = -25.052700 Ha +@@ TOTAL ENERGY = -45.114171 Ha +@@ estimated error = 6.21e-03 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 1/100 step time: 1.47 scf time: 2.94 secs RMS[dV]: 1.23e-02 ] + quench: [md: 0/100 scf: 1/100 step time: 1.99 scf time: 4.08 secs RMS[dV]: 7.90e-03 ] -average potential = -6.25e-17 +average potential = 3.24e-16 Diagonalization using lapack for step=2 count=16 @@ -486,19 +486,19 @@ Diagonalization using lapack for step=2 count=19 Diagonalization using lapack for step=2 count=20 -FERMI ENERGY = 18.23936371 eV -@@ EIGENVALUE SUM = 5.293490 Ha +FERMI ENERGY = 18.42847067 eV +@@ EIGENVALUE SUM = 5.339476 Ha @@ ION_ION = -30.895297 Ha -@@ ELECTROSTATIC = -1.952144 Ha -@@ VXC = -7.405667 Ha -@@ EXC = -24.943026 Ha -@@ TOTAL ENERGY = -45.091311 Ha -@@ estimated error = 9.49e-03 Ha +@@ ELECTROSTATIC = -2.001599 Ha +@@ VXC = -7.431649 Ha +@@ EXC = -24.968852 Ha +@@ TOTAL ENERGY = -45.094622 Ha +@@ estimated error = 1.10e-02 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 2/100 step time: 1.51 scf time: 4.45 secs RMS[dV]: 9.93e-03 ] + quench: [md: 0/100 scf: 2/100 step time: 1.99 scf time: 6.06 secs RMS[dV]: 1.07e-02 ] -average potential = -1.77e-16 +average potential = 2.28e-16 Diagonalization using lapack for step=3 count=21 @@ -515,61 +515,61 @@ Diagonalization using lapack for step=3 count=24 Diagonalization using lapack for step=3 count=25 -FERMI ENERGY = 18.05436042 eV -@@ EIGENVALUE SUM = 5.247867 Ha +FERMI ENERGY = 18.15307796 eV +@@ EIGENVALUE SUM = 5.272159 Ha @@ ION_ION = -30.895297 Ha -@@ ELECTROSTATIC = -1.908054 Ha -@@ VXC = -7.381823 Ha -@@ EXC = -24.919066 Ha -@@ TOTAL ENERGY = -45.092728 Ha -@@ estimated error = 1.07e-03 Ha +@@ ELECTROSTATIC = -1.932445 Ha +@@ VXC = -7.394006 Ha +@@ EXC = -24.930881 Ha +@@ TOTAL ENERGY = -45.092457 Ha +@@ estimated error = 2.51e-03 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 3/100 step time: 1.42 scf time: 5.88 secs RMS[dV]: 3.48e-03 ] + quench: [md: 0/100 scf: 3/100 step time: 1.98 scf time: 8.05 secs RMS[dV]: 5.24e-03 ] -average potential = 2.78e-17 +average potential = -1.13e-16 Davidson incomplete convergence steps = 8 Davidson incomplete convergence steps = 8 -Davidson converged in 7 steps +Davidson converged in 8 steps Davidson incomplete convergence steps = 8 -Davidson converged in 7 steps +Davidson converged in 6 steps -FERMI ENERGY = 18.01997000 eV -@@ EIGENVALUE SUM = 5.238319 Ha +FERMI ENERGY = 18.05267977 eV +@@ EIGENVALUE SUM = 5.247196 Ha @@ ION_ION = -30.895297 Ha -@@ ELECTROSTATIC = -1.903404 Ha -@@ VXC = -7.380231 Ha -@@ EXC = -24.917870 Ha -@@ TOTAL ENERGY = -45.098022 Ha -@@ estimated error = 3.94e-05 Ha +@@ ELECTROSTATIC = -1.912687 Ha +@@ VXC = -7.384208 Ha +@@ EXC = -24.921424 Ha +@@ TOTAL ENERGY = -45.098004 Ha +@@ estimated error = 2.45e-04 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 4/100 step time: 1.95 scf time: 7.82 secs RMS[dV]: 8.06e-04 ] + quench: [md: 0/100 scf: 4/100 step time: 2.36 scf time: 10.40 secs RMS[dV]: 1.81e-03 ] -average potential = -1.32e-16 -Davidson converged in 2 steps +average potential = -3.69e-17 +Davidson converged in 3 steps +Davidson converged in 8 steps +Davidson converged in 1 steps Davidson converged in 5 steps -Davidson converged in 2 steps -Davidson converged in 4 steps -Davidson converged in 2 steps +Davidson converged in 1 steps -FERMI ENERGY = 18.03831616 eV -@@ EIGENVALUE SUM = 5.242532 Ha +FERMI ENERGY = 18.03739954 eV +@@ EIGENVALUE SUM = 5.242593 Ha @@ ION_ION = -30.895297 Ha -@@ ELECTROSTATIC = -1.907121 Ha -@@ VXC = -7.383396 Ha -@@ EXC = -24.921526 Ha -@@ TOTAL ENERGY = -45.098015 Ha -@@ estimated error = 2.80e-05 Ha +@@ ELECTROSTATIC = -1.907471 Ha +@@ VXC = -7.382897 Ha +@@ EXC = -24.920735 Ha +@@ TOTAL ENERGY = -45.098014 Ha +@@ estimated error = 6.19e-05 Ha Charge density mixing: Broyden KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.125000 -[kpt 0 5 0] 8.2972 [1.000] 8.2972 [1.000] 13.6067 [1.000] 13.6067 [1.000] 13.8062 [1.000] -[kpt 0 5 1] 13.8062 [1.000] 14.8103 [1.000] 14.8103 [1.000] 16.2716 [1.000] 16.2716 [1.000] -[kpt 0 5 2] 16.4834 [1.000] 16.4835 [1.000] 35.7262 [0.000] 35.7263 [0.000] 36.4331 [0.000] -[kpt 0 5 3] 36.4331 [0.000] 39.8429 [0.000] 39.8430 [0.000] 40.6949 [0.000] 40.6950 [0.000] +[kpt 0 5 0] 8.2994 [1.000] 8.2994 [1.000] 13.6059 [1.000] 13.6059 [1.000] 13.8053 [1.000] +[kpt 0 5 1] 13.8053 [1.000] 14.8095 [1.000] 14.8095 [1.000] 16.2715 [1.000] 16.2715 [1.000] +[kpt 0 5 2] 16.4833 [1.000] 16.4833 [1.000] 35.7299 [0.000] 35.7299 [0.000] 36.4365 [0.000] +[kpt 0 5 3] 36.4365 [0.000] 39.8461 [0.000] 39.8461 [0.000] 40.6986 [0.000] 40.6987 [0.000] @@ -577,10 +577,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.125000 0.375000 -[kpt 1 5 0] 10.6589 [1.000] 10.6589 [1.000] 13.3745 [1.000] 13.3745 [1.000] 13.9261 [1.000] -[kpt 1 5 1] 13.9261 [1.000] 15.0868 [1.000] 15.0868 [1.000] 16.1915 [1.000] 16.1915 [1.000] -[kpt 1 5 2] 18.0200 [0.596] 18.0201 [0.596] 30.1053 [0.000] 30.1053 [0.000] 34.9639 [0.000] -[kpt 1 5 3] 34.9640 [0.000] 37.6885 [0.000] 37.6886 [0.000] 41.7115 [0.000] 41.7116 [0.000] +[kpt 1 5 0] 10.6606 [1.000] 10.6606 [1.000] 13.3745 [1.000] 13.3745 [1.000] 13.9261 [1.000] +[kpt 1 5 1] 13.9261 [1.000] 15.0867 [1.000] 15.0867 [1.000] 16.1910 [1.000] 16.1910 [1.000] +[kpt 1 5 2] 18.0195 [0.594] 18.0195 [0.594] 30.1066 [0.000] 30.1066 [0.000] 34.9660 [0.000] +[kpt 1 5 3] 34.9660 [0.000] 37.6910 [0.000] 37.6910 [0.000] 41.7142 [0.000] 41.7143 [0.000] @@ -588,10 +588,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.125000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 0.125000 -0.375000 -[kpt 2 5 0] 11.0278 [1.000] 11.0278 [1.000] 13.4335 [1.000] 13.4335 [1.000] 14.5936 [1.000] -[kpt 2 5 1] 14.5937 [1.000] 15.3931 [1.000] 15.3931 [1.000] 17.9999 [0.698] 17.9999 [0.697] -[kpt 2 5 2] 19.8721 [0.000] 19.8721 [0.000] 24.1113 [0.000] 24.1113 [0.000] 34.5180 [0.000] -[kpt 2 5 3] 34.5180 [0.000] 36.2274 [0.000] 36.2274 [0.000] 37.5985 [0.000] 37.5985 [0.000] +[kpt 2 5 0] 11.0284 [1.000] 11.0284 [1.000] 13.4336 [1.000] 13.4336 [1.000] 14.5940 [1.000] +[kpt 2 5 1] 14.5940 [1.000] 15.3938 [1.000] 15.3938 [1.000] 17.9990 [0.697] 17.9990 [0.697] +[kpt 2 5 2] 19.8727 [0.000] 19.8727 [0.000] 24.1113 [0.000] 24.1113 [0.000] 34.5207 [0.000] +[kpt 2 5 3] 34.5208 [0.000] 36.2290 [0.000] 36.2291 [0.000] 37.6000 [0.000] 37.6000 [0.000] @@ -599,10 +599,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 0.125000 -0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 0.125000 -0.125000 -[kpt 3 5 0] 9.7188 [1.000] 9.7188 [1.000] 13.0737 [1.000] 13.0737 [1.000] 14.1042 [1.000] -[kpt 3 5 1] 14.1042 [1.000] 15.2905 [1.000] 15.2905 [1.000] 15.9916 [1.000] 15.9916 [1.000] -[kpt 3 5 2] 17.0367 [1.000] 17.0367 [1.000] 33.4449 [0.000] 33.4449 [0.000] 36.9090 [0.000] -[kpt 3 5 3] 36.9090 [0.000] 37.7518 [0.000] 37.7518 [0.000] 39.9751 [0.000] 39.9753 [0.000] +[kpt 3 5 0] 9.7210 [1.000] 9.7210 [1.000] 13.0733 [1.000] 13.0733 [1.000] 14.1037 [1.000] +[kpt 3 5 1] 14.1037 [1.000] 15.2899 [1.000] 15.2899 [1.000] 15.9914 [1.000] 15.9914 [1.000] +[kpt 3 5 2] 17.0364 [1.000] 17.0364 [1.000] 33.4468 [0.000] 33.4468 [0.000] 36.9122 [0.000] +[kpt 3 5 3] 36.9123 [0.000] 37.7540 [0.000] 37.7540 [0.000] 39.9779 [0.000] 39.9781 [0.000] @@ -610,10 +610,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 0.125000 -0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.125000 0.375000 0.375000 -[kpt 4 5 0] 11.2813 [1.000] 11.2813 [1.000] 12.2152 [1.000] 12.2152 [1.000] 14.3894 [1.000] -[kpt 4 5 1] 14.3894 [1.000] 16.1512 [1.000] 16.1512 [1.000] 17.4083 [1.000] 17.4083 [1.000] -[kpt 4 5 2] 18.1310 [0.083] 18.1310 [0.083] 30.2559 [0.000] 30.2559 [0.000] 33.6772 [0.000] -[kpt 4 5 3] 33.6772 [0.000] 34.9554 [0.000] 34.9554 [0.000] 38.1949 [0.000] 38.1949 [0.000] +[kpt 4 5 0] 11.2828 [1.000] 11.2828 [1.000] 12.2151 [1.000] 12.2151 [1.000] 14.3898 [1.000] +[kpt 4 5 1] 14.3898 [1.000] 16.1508 [1.000] 16.1508 [1.000] 17.4079 [1.000] 17.4079 [1.000] +[kpt 4 5 2] 18.1305 [0.081] 18.1305 [0.081] 30.2572 [0.000] 30.2572 [0.000] 33.6788 [0.000] +[kpt 4 5 3] 33.6788 [0.000] 34.9572 [0.000] 34.9572 [0.000] 38.1968 [0.000] 38.1970 [0.000] @@ -621,10 +621,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.125000 0.375000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.125000 0.375000 -0.375000 -[kpt 5 5 0] 11.9886 [1.000] 11.9886 [1.000] 12.5445 [1.000] 12.5445 [1.000] 14.1169 [1.000] -[kpt 5 5 1] 14.1169 [1.000] 16.3455 [1.000] 16.3455 [1.000] 18.0428 [0.476] 18.0428 [0.476] -[kpt 5 5 2] 23.2435 [0.000] 23.2435 [0.000] 25.0603 [0.000] 25.0603 [0.000] 29.1037 [0.000] -[kpt 5 5 3] 29.1037 [0.000] 31.6915 [0.000] 31.6915 [0.000] 40.6409 [0.000] 40.6411 [0.000] +[kpt 5 5 0] 11.9894 [1.000] 11.9894 [1.000] 12.5450 [1.000] 12.5450 [1.000] 14.1171 [1.000] +[kpt 5 5 1] 14.1171 [1.000] 16.3457 [1.000] 16.3457 [1.000] 18.0415 [0.478] 18.0415 [0.478] +[kpt 5 5 2] 23.2440 [0.000] 23.2440 [0.000] 25.0613 [0.000] 25.0613 [0.000] 29.1048 [0.000] +[kpt 5 5 3] 29.1048 [0.000] 31.6931 [0.000] 31.6932 [0.000] 40.6431 [0.000] 40.6433 [0.000] @@ -632,10 +632,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.125000 0.375000 -0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.125000 0.375000 -0.125000 -[kpt 6 5 0] 11.7921 [1.000] 11.7921 [1.000] 13.1551 [1.000] 13.1551 [1.000] 13.5258 [1.000] -[kpt 6 5 1] 13.5258 [1.000] 15.6009 [1.000] 15.6009 [1.000] 17.2362 [1.000] 17.2362 [1.000] -[kpt 6 5 2] 19.9136 [0.000] 19.9136 [0.000] 27.1983 [0.000] 27.1983 [0.000] 32.3828 [0.000] -[kpt 6 5 3] 32.3828 [0.000] 35.1069 [0.000] 35.1069 [0.000] 39.6603 [0.000] 39.6604 [0.000] +[kpt 6 5 0] 11.7929 [1.000] 11.7930 [1.000] 13.1557 [1.000] 13.1557 [1.000] 13.5261 [1.000] +[kpt 6 5 1] 13.5261 [1.000] 15.6009 [1.000] 15.6009 [1.000] 17.2354 [1.000] 17.2354 [1.000] +[kpt 6 5 2] 19.9134 [0.000] 19.9134 [0.000] 27.1992 [0.000] 27.1992 [0.000] 32.3842 [0.000] +[kpt 6 5 3] 32.3842 [0.000] 35.1089 [0.000] 35.1089 [0.000] 39.6623 [0.000] 39.6623 [0.000] @@ -643,10 +643,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.125000 0.375000 -0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.125000 -0.375000 -0.375000 -[kpt 7 5 0] 11.1554 [1.000] 11.1554 [1.000] 11.6086 [1.000] 11.6086 [1.000] 16.1774 [1.000] -[kpt 7 5 1] 16.1774 [1.000] 17.2584 [1.000] 17.2584 [1.000] 18.3411 [-0.010] 18.3411 [-0.010] -[kpt 7 5 2] 20.7392 [0.000] 20.7392 [0.000] 26.8308 [0.000] 26.8308 [0.000] 29.6285 [0.000] -[kpt 7 5 3] 29.6285 [0.000] 31.4617 [0.000] 31.4617 [0.000] 38.6805 [0.000] 38.6806 [0.000] +[kpt 7 5 0] 11.1565 [1.000] 11.1566 [1.000] 11.6087 [1.000] 11.6087 [1.000] 16.1776 [1.000] +[kpt 7 5 1] 16.1776 [1.000] 17.2580 [1.000] 17.2580 [1.000] 18.3402 [-0.010] 18.3402 [-0.010] +[kpt 7 5 2] 20.7397 [0.000] 20.7398 [0.000] 26.8316 [0.000] 26.8316 [0.000] 29.6299 [0.000] +[kpt 7 5 3] 29.6299 [0.000] 31.4636 [0.000] 31.4636 [0.000] 38.6821 [0.000] 38.6821 [0.000] @@ -654,10 +654,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.125000 -0.375000 -0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.375000 0.375000 0.375000 -[kpt 8 5 0] 10.5214 [1.000] 10.5214 [1.000] 13.6441 [1.000] 13.6441 [1.000] 14.6984 [1.000] -[kpt 8 5 1] 14.6984 [1.000] 15.2609 [1.000] 15.2609 [1.000] 17.2523 [1.000] 17.2523 [1.000] -[kpt 8 5 2] 17.8125 [1.044] 17.8125 [1.044] 26.6601 [0.000] 26.6601 [0.000] 34.8518 [0.000] -[kpt 8 5 3] 34.8518 [0.000] 38.5389 [0.000] 38.5389 [0.000] 40.2132 [0.000] 40.2132 [0.000] +[kpt 8 5 0] 10.5224 [1.000] 10.5224 [1.000] 13.6437 [1.000] 13.6438 [1.000] 14.6985 [1.000] +[kpt 8 5 1] 14.6985 [1.000] 15.2623 [1.000] 15.2623 [1.000] 17.2516 [1.000] 17.2516 [1.000] +[kpt 8 5 2] 17.8118 [1.044] 17.8118 [1.044] 26.6607 [0.000] 26.6607 [0.000] 34.8554 [0.000] +[kpt 8 5 3] 34.8555 [0.000] 38.5399 [0.000] 38.5399 [0.000] 40.2143 [0.000] 40.2144 [0.000] @@ -665,89 +665,108 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.375000 0.375000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.375000 0.375000 -0.375000 -[kpt 9 5 0] 11.9686 [1.000] 11.9686 [1.000] 13.0455 [1.000] 13.0455 [1.000] 14.1342 [1.000] -[kpt 9 5 1] 14.1342 [1.000] 15.5554 [1.000] 15.5554 [1.000] 17.4274 [1.000] 17.4274 [1.000] -[kpt 9 5 2] 21.8687 [0.000] 21.8687 [0.000] 25.0747 [0.000] 25.0747 [0.000] 30.3063 [0.000] -[kpt 9 5 3] 30.3063 [0.000] 36.1590 [0.000] 36.1590 [0.000] 37.2620 [0.000] 37.2621 [0.000] +[kpt 9 5 0] 11.9689 [1.000] 11.9689 [1.000] 13.0464 [1.000] 13.0464 [1.000] 14.1347 [1.000] +[kpt 9 5 1] 14.1347 [1.000] 15.5555 [1.000] 15.5555 [1.000] 17.4264 [1.000] 17.4264 [1.000] +[kpt 9 5 2] 21.8692 [0.000] 21.8692 [0.000] 25.0753 [0.000] 25.0753 [0.000] 30.3075 [0.000] +[kpt 9 5 3] 30.3075 [0.000] 36.1603 [0.000] 36.1604 [0.000] 37.2646 [0.000] 37.2646 [0.000] Total charge in supercell = 10.00000000 - quench: [md: 0/100 scf: 5/100 step time: 0.93 scf time: 8.75 secs RMS[dV]: 4.85e-04 ] + quench: [md: 0/100 scf: 5/100 step time: 1.03 scf time: 11.44 secs RMS[dV]: 9.72e-04 ] -average potential = -7.29e-17 -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps +average potential = -2.03e-16 +Davidson converged in 3 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 3 steps +Davidson converged in 2 steps -FERMI ENERGY = 18.03415329 eV -@@ EIGENVALUE SUM = 5.241249 Ha +FERMI ENERGY = 18.03387485 eV +@@ EIGENVALUE SUM = 5.241079 Ha @@ ION_ION = -30.895297 Ha -@@ ELECTROSTATIC = -1.905640 Ha -@@ VXC = -7.383102 Ha -@@ EXC = -24.921431 Ha +@@ ELECTROSTATIC = -1.905381 Ha +@@ VXC = -7.383185 Ha +@@ EXC = -24.921603 Ha @@ TOTAL ENERGY = -45.098017 Ha -@@ estimated error = 5.15e-06 Ha +@@ estimated error = 1.36e-05 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 6/100 step time: 0.68 scf time: 9.43 secs RMS[dV]: 2.83e-04 ] + quench: [md: 0/100 scf: 6/100 step time: 1.00 scf time: 12.44 secs RMS[dV]: 5.06e-04 ] -average potential = -4.34e-17 +average potential = 9.93e-17 Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 18.03265369 eV -@@ EIGENVALUE SUM = 5.240667 Ha +FERMI ENERGY = 18.03273988 eV +@@ EIGENVALUE SUM = 5.240688 Ha @@ ION_ION = -30.895297 Ha -@@ ELECTROSTATIC = -1.904875 Ha -@@ VXC = -7.383157 Ha -@@ EXC = -24.921669 Ha +@@ ELECTROSTATIC = -1.904895 Ha +@@ VXC = -7.383165 Ha +@@ EXC = -24.921679 Ha @@ TOTAL ENERGY = -45.098017 Ha -@@ estimated error = 1.02e-06 Ha +@@ estimated error = 3.19e-07 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 7/100 step time: 0.88 scf time: 10.30 secs RMS[dV]: 1.53e-04 ] + quench: [md: 0/100 scf: 7/100 step time: 1.15 scf time: 13.58 secs RMS[dV]: 8.58e-05 ] -average potential = 5.90e-17 +average potential = 5.20e-18 +Davidson converged in 3 steps Davidson converged in 3 steps -Davidson converged in 4 steps Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 18.03297496 eV -@@ EIGENVALUE SUM = 5.240743 Ha +FERMI ENERGY = 18.03305029 eV +@@ EIGENVALUE SUM = 5.240762 Ha @@ ION_ION = -30.895297 Ha -@@ ELECTROSTATIC = -1.904944 Ha -@@ VXC = -7.383209 Ha -@@ EXC = -24.921728 Ha +@@ ELECTROSTATIC = -1.904963 Ha +@@ VXC = -7.383221 Ha +@@ EXC = -24.921740 Ha @@ TOTAL ENERGY = -45.098017 Ha -@@ estimated error = 2.56e-09 Ha +@@ estimated error = 3.72e-09 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 8/100 step time: 1.06 scf time: 11.37 secs RMS[dV]: 7.02e-06 ] + quench: [md: 0/100 scf: 8/100 step time: 1.25 scf time: 14.84 secs RMS[dV]: 9.45e-06 ] +average potential = -1.50e-16 +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 3 steps +Davidson converged in 2 steps +Davidson converged in 2 steps + +FERMI ENERGY = 18.03290025 eV +@@ EIGENVALUE SUM = 5.240725 Ha +@@ ION_ION = -30.895297 Ha +@@ ELECTROSTATIC = -1.904929 Ha +@@ VXC = -7.383197 Ha +@@ EXC = -24.921714 Ha +@@ TOTAL ENERGY = -45.098017 Ha +@@ estimated error = 1.21e-09 Ha +Charge density mixing: Broyden + quench: [md: 0/100 scf: 9/100 step time: 1.17 scf time: 16.00 secs RMS[dV]: 3.39e-06 ] + - Convergence criterion reached: Energy variation (4.00e-10) is lower than threshold (1.00e-09) + + Convergence criterion reached: Energy variation (5.02e-12) is lower than threshold (1.00e-09) potential convergence has been achieved. stopping ... -[ 0 9 9 13 ] Quench.cpp: final total energy = -45.09801696 Ha +[ 0 10 10 18 ] Quench.cpp: final total energy = -45.09801722 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.125000 -[kpt 0 9 0] 8.2937 [1.000] 8.2937 [1.000] 13.6016 [1.000] 13.6016 [1.000] 13.8010 [1.000] -[kpt 0 9 1] 13.8010 [1.000] 14.8053 [1.000] 14.8053 [1.000] 16.2661 [1.000] 16.2661 [1.000] -[kpt 0 9 2] 16.4780 [1.000] 16.4780 [1.000] 35.7219 [0.000] 35.7219 [0.000] 36.4299 [0.000] -[kpt 0 9 3] 36.4299 [0.000] 39.8399 [0.000] 39.8399 [0.000] 40.6915 [0.000] 40.6915 [0.000] +[kpt 0 10 0] 8.2937 [1.000] 8.2937 [1.000] 13.6015 [1.000] 13.6015 [1.000] 13.8009 [1.000] +[kpt 0 10 1] 13.8009 [1.000] 14.8052 [1.000] 14.8052 [1.000] 16.2661 [1.000] 16.2661 [1.000] +[kpt 0 10 2] 16.4780 [1.000] 16.4780 [1.000] 35.7219 [0.000] 35.7219 [0.000] 36.4299 [0.000] +[kpt 0 10 3] 36.4299 [0.000] 39.8399 [0.000] 39.8399 [0.000] 40.6915 [0.000] 40.6915 [0.000] @@ -755,10 +774,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.125000 0.375000 -[kpt 1 9 0] 10.6551 [1.000] 10.6551 [1.000] 13.3697 [1.000] 13.3697 [1.000] 13.9211 [1.000] -[kpt 1 9 1] 13.9211 [1.000] 15.0817 [1.000] 15.0817 [1.000] 16.1863 [1.000] 16.1863 [1.000] -[kpt 1 9 2] 18.0147 [0.596] 18.0147 [0.596] 30.1017 [0.000] 30.1017 [0.000] 34.9597 [0.000] -[kpt 1 9 3] 34.9597 [0.000] 37.6851 [0.000] 37.6851 [0.000] 41.7070 [0.000] 41.7073 [0.000] +[kpt 1 10 0] 10.6551 [1.000] 10.6551 [1.000] 13.3697 [1.000] 13.3697 [1.000] 13.9210 [1.000] +[kpt 1 10 1] 13.9210 [1.000] 15.0816 [1.000] 15.0816 [1.000] 16.1862 [1.000] 16.1862 [1.000] +[kpt 1 10 2] 18.0147 [0.596] 18.0147 [0.596] 30.1017 [0.000] 30.1017 [0.000] 34.9597 [0.000] +[kpt 1 10 3] 34.9597 [0.000] 37.6851 [0.000] 37.6851 [0.000] 41.7067 [0.000] 41.7067 [0.000] @@ -766,10 +785,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.125000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 0.125000 -0.375000 -[kpt 2 9 0] 11.0234 [1.000] 11.0234 [1.000] 13.4284 [1.000] 13.4284 [1.000] 14.5886 [1.000] -[kpt 2 9 1] 14.5886 [1.000] 15.3886 [1.000] 15.3886 [1.000] 17.9945 [0.698] 17.9945 [0.698] -[kpt 2 9 2] 19.8673 [0.000] 19.8673 [0.000] 24.1074 [0.000] 24.1074 [0.000] 34.5142 [0.000] -[kpt 2 9 3] 34.5142 [0.000] 36.2237 [0.000] 36.2237 [0.000] 37.5945 [0.000] 37.5945 [0.000] +[kpt 2 10 0] 11.0234 [1.000] 11.0234 [1.000] 13.4284 [1.000] 13.4284 [1.000] 14.5886 [1.000] +[kpt 2 10 1] 14.5886 [1.000] 15.3885 [1.000] 15.3885 [1.000] 17.9944 [0.698] 17.9944 [0.698] +[kpt 2 10 2] 19.8673 [0.000] 19.8673 [0.000] 24.1074 [0.000] 24.1074 [0.000] 34.5143 [0.000] +[kpt 2 10 3] 34.5143 [0.000] 36.2237 [0.000] 36.2237 [0.000] 37.5945 [0.000] 37.5945 [0.000] @@ -777,10 +796,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 0.125000 -0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 0.125000 -0.125000 -[kpt 3 9 0] 9.7153 [1.000] 9.7153 [1.000] 13.0688 [1.000] 13.0688 [1.000] 14.0990 [1.000] -[kpt 3 9 1] 14.0990 [1.000] 15.2854 [1.000] 15.2854 [1.000] 15.9864 [1.000] 15.9864 [1.000] -[kpt 3 9 2] 17.0312 [1.000] 17.0312 [1.000] 33.4415 [0.000] 33.4415 [0.000] 36.9047 [0.000] -[kpt 3 9 3] 36.9047 [0.000] 37.7480 [0.000] 37.7480 [0.000] 39.9710 [0.000] 39.9712 [0.000] +[kpt 3 10 0] 9.7153 [1.000] 9.7153 [1.000] 13.0687 [1.000] 13.0687 [1.000] 14.0990 [1.000] +[kpt 3 10 1] 14.0990 [1.000] 15.2854 [1.000] 15.2854 [1.000] 15.9864 [1.000] 15.9864 [1.000] +[kpt 3 10 2] 17.0312 [1.000] 17.0312 [1.000] 33.4415 [0.000] 33.4415 [0.000] 36.9047 [0.000] +[kpt 3 10 3] 36.9047 [0.000] 37.7480 [0.000] 37.7480 [0.000] 39.9710 [0.000] 39.9711 [0.000] @@ -788,10 +807,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 0.125000 -0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.125000 0.375000 0.375000 -[kpt 4 9 0] 11.2772 [1.000] 11.2772 [1.000] 12.2104 [1.000] 12.2104 [1.000] 14.3846 [1.000] -[kpt 4 9 1] 14.3846 [1.000] 16.1460 [1.000] 16.1460 [1.000] 17.4031 [1.000] 17.4031 [1.000] -[kpt 4 9 2] 18.1258 [0.083] 18.1258 [0.083] 30.2524 [0.000] 30.2524 [0.000] 33.6733 [0.000] -[kpt 4 9 3] 33.6733 [0.000] 34.9512 [0.000] 34.9512 [0.000] 38.1910 [0.000] 38.1910 [0.000] +[kpt 4 10 0] 11.2772 [1.000] 11.2772 [1.000] 12.2103 [1.000] 12.2103 [1.000] 14.3846 [1.000] +[kpt 4 10 1] 14.3846 [1.000] 16.1460 [1.000] 16.1460 [1.000] 17.4030 [1.000] 17.4030 [1.000] +[kpt 4 10 2] 18.1257 [0.082] 18.1257 [0.082] 30.2524 [0.000] 30.2524 [0.000] 33.6733 [0.000] +[kpt 4 10 3] 33.6733 [0.000] 34.9512 [0.000] 34.9512 [0.000] 38.1910 [0.000] 38.1910 [0.000] @@ -799,10 +818,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.125000 0.375000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.125000 0.375000 -0.375000 -[kpt 5 9 0] 11.9840 [1.000] 11.9840 [1.000] 12.5398 [1.000] 12.5398 [1.000] 14.1122 [1.000] -[kpt 5 9 1] 14.1122 [1.000] 16.3403 [1.000] 16.3403 [1.000] 18.0374 [0.476] 18.0374 [0.476] -[kpt 5 9 2] 23.2392 [0.000] 23.2392 [0.000] 25.0565 [0.000] 25.0565 [0.000] 29.0995 [0.000] -[kpt 5 9 3] 29.0995 [0.000] 31.6871 [0.000] 31.6871 [0.000] 40.6366 [0.000] 40.6366 [0.000] +[kpt 5 10 0] 11.9839 [1.000] 11.9839 [1.000] 12.5398 [1.000] 12.5398 [1.000] 14.1121 [1.000] +[kpt 5 10 1] 14.1121 [1.000] 16.3402 [1.000] 16.3402 [1.000] 18.0374 [0.476] 18.0374 [0.476] +[kpt 5 10 2] 23.2392 [0.000] 23.2392 [0.000] 25.0565 [0.000] 25.0565 [0.000] 29.0995 [0.000] +[kpt 5 10 3] 29.0995 [0.000] 31.6871 [0.000] 31.6871 [0.000] 40.6366 [0.000] 40.6366 [0.000] @@ -810,10 +829,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.125000 0.375000 -0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.125000 0.375000 -0.125000 -[kpt 6 9 0] 11.7878 [1.000] 11.7878 [1.000] 13.1503 [1.000] 13.1503 [1.000] 13.5211 [1.000] -[kpt 6 9 1] 13.5211 [1.000] 15.5957 [1.000] 15.5957 [1.000] 17.2309 [1.000] 17.2309 [1.000] -[kpt 6 9 2] 19.9087 [0.000] 19.9087 [0.000] 27.1946 [0.000] 27.1946 [0.000] 32.3787 [0.000] -[kpt 6 9 3] 32.3787 [0.000] 35.1027 [0.000] 35.1027 [0.000] 39.6565 [0.000] 39.6565 [0.000] +[kpt 6 10 0] 11.7878 [1.000] 11.7878 [1.000] 13.1503 [1.000] 13.1503 [1.000] 13.5211 [1.000] +[kpt 6 10 1] 13.5211 [1.000] 15.5957 [1.000] 15.5957 [1.000] 17.2308 [1.000] 17.2308 [1.000] +[kpt 6 10 2] 19.9086 [0.000] 19.9086 [0.000] 27.1946 [0.000] 27.1946 [0.000] 32.3787 [0.000] +[kpt 6 10 3] 32.3787 [0.000] 35.1027 [0.000] 35.1027 [0.000] 39.6565 [0.000] 39.6565 [0.000] @@ -821,10 +840,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.125000 0.375000 -0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.125000 -0.375000 -0.375000 -[kpt 7 9 0] 11.1509 [1.000] 11.1509 [1.000] 11.6038 [1.000] 11.6038 [1.000] 16.1726 [1.000] -[kpt 7 9 1] 16.1726 [1.000] 17.2529 [1.000] 17.2529 [1.000] 18.3357 [-0.010] 18.3357 [-0.010] -[kpt 7 9 2] 20.7345 [0.000] 20.7345 [0.000] 26.8275 [0.000] 26.8275 [0.000] 29.6244 [0.000] -[kpt 7 9 3] 29.6244 [0.000] 31.4578 [0.000] 31.4578 [0.000] 38.6767 [0.000] 38.6767 [0.000] +[kpt 7 10 0] 11.1509 [1.000] 11.1509 [1.000] 11.6038 [1.000] 11.6038 [1.000] 16.1725 [1.000] +[kpt 7 10 1] 16.1725 [1.000] 17.2529 [1.000] 17.2529 [1.000] 18.3357 [-0.010] 18.3357 [-0.010] +[kpt 7 10 2] 20.7345 [0.000] 20.7345 [0.000] 26.8275 [0.000] 26.8275 [0.000] 29.6244 [0.000] +[kpt 7 10 3] 29.6244 [0.000] 31.4578 [0.000] 31.4578 [0.000] 38.6767 [0.000] 38.6767 [0.000] @@ -832,10 +851,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.125000 -0.375000 -0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.375000 0.375000 0.375000 -[kpt 8 9 0] 10.5173 [1.000] 10.5173 [1.000] 13.6389 [1.000] 13.6389 [1.000] 14.6934 [1.000] -[kpt 8 9 1] 14.6934 [1.000] 15.2568 [1.000] 15.2568 [1.000] 17.2470 [1.000] 17.2470 [1.000] -[kpt 8 9 2] 17.8071 [1.044] 17.8071 [1.044] 26.6563 [0.000] 26.6563 [0.000] 34.8483 [0.000] -[kpt 8 9 3] 34.8483 [0.000] 38.5355 [0.000] 38.5355 [0.000] 40.2094 [0.000] 40.2094 [0.000] +[kpt 8 10 0] 10.5172 [1.000] 10.5172 [1.000] 13.6388 [1.000] 13.6388 [1.000] 14.6933 [1.000] +[kpt 8 10 1] 14.6933 [1.000] 15.2568 [1.000] 15.2568 [1.000] 17.2469 [1.000] 17.2469 [1.000] +[kpt 8 10 2] 17.8070 [1.044] 17.8070 [1.044] 26.6563 [0.000] 26.6563 [0.000] 34.8483 [0.000] +[kpt 8 10 3] 34.8483 [0.000] 38.5355 [0.000] 38.5355 [0.000] 40.2094 [0.000] 40.2094 [0.000] @@ -843,24 +862,24 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.375000 0.375000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.375000 0.375000 -0.375000 -[kpt 9 9 0] 11.9640 [1.000] 11.9640 [1.000] 13.0408 [1.000] 13.0408 [1.000] 14.1295 [1.000] -[kpt 9 9 1] 14.1295 [1.000] 15.5502 [1.000] 15.5502 [1.000] 17.4221 [1.000] 17.4221 [1.000] -[kpt 9 9 2] 21.8645 [0.000] 21.8645 [0.000] 25.0705 [0.000] 25.0705 [0.000] 30.3021 [0.000] -[kpt 9 9 3] 30.3021 [0.000] 36.1550 [0.000] 36.1550 [0.000] 37.2579 [0.000] 37.2579 [0.000] +[kpt 9 10 0] 11.9639 [1.000] 11.9639 [1.000] 13.0408 [1.000] 13.0408 [1.000] 14.1295 [1.000] +[kpt 9 10 1] 14.1295 [1.000] 15.5502 [1.000] 15.5502 [1.000] 17.4220 [1.000] 17.4220 [1.000] +[kpt 9 10 2] 21.8645 [0.000] 21.8645 [0.000] 25.0705 [0.000] 25.0705 [0.000] 30.3021 [0.000] +[kpt 9 10 3] 30.3021 [0.000] 36.1550 [0.000] 36.1550 [0.000] 37.2579 [0.000] 37.2579 [0.000] Total charge in supercell = 10.00000000 - volume and energy per atom = 15.13404856 -1227.17947966 eV + volume and energy per atom = 15.13404856 -1227.17948666 eV Voronoi rho_x 0 -0.000000 Voronoi rho_y 0 -0.000000 - Voronoi rho_z 0 -0.000000 - Vdd took 0.000270 seconds + Voronoi rho_z 0 0.000000 + Vdd took 0.000454 seconds WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 10.1 Mb -WriteData: writing took 0.0 seconds, writing speed 1485.939 Mbps +WriteData: total size of each of the 8 files = 14.8 Mb +WriteData: writing took 0.0 seconds, writing speed 837.157 Mbps WriteRestart: writing took 0.0 seconds @@ -869,7 +888,7 @@ WriteRestart: writing took 0.0 seconds Charge analysis using: Voronoi Deformation Density @ION Ion Species X Y Z Charge FX FY FZ Movable -@ION 1 Pt 0.0000000 0.0000000 0.0000000 -0.000 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 1 Pt 0.0000000 0.0000000 0.0000000 2.803 0.0000000 0.0000000 0.0000000 1 1 1 mean FX = 0.00000000 Ha/a0 mean FY = 0.00000000 Ha/a0 @@ -882,154 +901,158 @@ WriteRestart: writing took 0.0 seconds max |F| = 0.00000000 Ha/a0 (ion 1) WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 10.1 Mb -WriteData: writing took 0.0 seconds, writing speed 1749.443 Mbps +WriteData: total size of each of the 8 files = 14.8 Mb +WriteData: writing took 0.0 seconds, writing speed 1428.004 Mbps WriteRestart: writing took 0.0 seconds --------TIMING INFORMATION FOR Processor owned the most atoms---------------- Total time Per SCF/step -1-TOTAL 13.83 1.54 +1-TOTAL 18.93 1.89 ----------------------------------------------------------------------------- - 1-TOTAL: Init 1.91 0.21 - 1-TOTAL: run 11.92 1.32 + 1-TOTAL: Init 2.31 0.23 + 1-TOTAL: run 16.62 1.66 --------------------------------------------------------------------------- - 1-TOTAL: run: Force 0.33 0.04 - 1-TOTAL: run: Scf steps 11.32 1.26 + 1-TOTAL: run: Force 0.56 0.06 + 1-TOTAL: run: Scf steps 15.93 1.59 -2-Force 0.33 0.04 +2-Force 0.56 0.06 ----------------------------------------------------------------------------- - 2-Force: core correction 0.03 0.00 - 2-Force: corrections 0.04 0.00 + 2-Force: core correction 0.05 0.01 + 2-Force: corrections 0.06 0.01 2-Force: ion-ion 0.00 0.00 2-Force: local 0.00 0.00 - 2-Force: non-local 0.26 0.03 - 2-Force: non-local-betaxpsi 0.01 0.00 + 2-Force: non-local 0.44 0.04 + 2-Force: non-local-betaxpsi 0.02 0.00 2-Force: non-local-get gamma 0.00 0.00 - 2-Force: non-local-nlforce_par_Q 0.16 0.02 + 2-Force: non-local-nlforce_par_Q 0.23 0.02 2-Force: non-local-nlforce_par_gamma 0.00 0.00 2-Force: non-local-nlforce_par_omega 0.00 0.00 - 2-Force: non-local-partial gamma 0.00 0.00 + 2-Force: non-local-partial gamma 0.02 0.00 2-Force: non-local-veff grad 0.00 0.00 2-Force: symmetrization 0.00 0.00 -2-Init 1.91 0.21 +2-Init 2.31 0.23 ----------------------------------------------------------------------------- - 2-Init: GetNewRho 0.18 0.02 - 2-Init: KpointClass 0.65 0.07 + 2-Init: GetNewRho 0.25 0.02 + 2-Init: KpointClass 0.43 0.04 2-Init: LcaoGetPsi 0.02 0.00 - 2-Init: LcaoGetRho 0.03 0.00 - 2-Init: ReinitIonicPotentials 0.28 0.03 + 2-Init: LcaoGetRho 0.06 0.01 + 2-Init: ReinitIonicPotentials 0.40 0.04 2-Init: betaxpsi 0.01 0.00 - 2-Init: exchange/correlation 0.03 0.00 + 2-Init: exchange/correlation 0.05 0.00 2-Init: hartree 0.01 0.00 - 2-Init: normalization 0.01 0.00 - 2-Init: qfunct 0.28 0.03 - 2-Init: radial potentials 0.16 0.02 + 2-Init: normalization 0.00 0.00 + 2-Init: qfunct 0.59 0.06 + 2-Init: radial potentials 0.20 0.02 2-Init: subdiag 0.12 0.01 - 2-Init: weights 0.02 0.00 + 2-Init: weights 0.03 0.00 -2-Scf steps 11.32 1.26 +2-Scf steps 15.93 1.59 ----------------------------------------------------------------------------- - 2-Scf steps: Davidson 3.89 0.43 - 2-Scf steps: GetNewRho 1.62 0.18 - 2-Scf steps: Hartree 0.05 0.01 - 2-Scf steps: MgridSubspace 4.71 0.52 + 2-Scf steps: Davidson 5.42 0.54 + 2-Scf steps: GetNewRho 2.43 0.24 + 2-Scf steps: Hartree 0.08 0.01 + 2-Scf steps: MgridSubspace 6.42 0.64 2-Scf steps: MixRho 0.02 0.00 - 2-Scf steps: exchange/correlation 0.20 0.02 + 2-Scf steps: exchange/correlation 0.38 0.04 -3-MgridSubspace 4.71 0.52 +3-MgridSubspace 6.42 0.64 ----------------------------------------------------------------------------- - 3-MgridSubspace: AppNls 0.13 0.01 - 3-MgridSubspace: Beta x psi 0.07 0.01 - 3-MgridSubspace: Diagonalization 0.29 0.03 - 3-MgridSubspace: Mg_eig 4.22 0.47 + 3-MgridSubspace: AppNls 0.16 0.02 + 3-MgridSubspace: Beta x psi 0.12 0.01 + 3-MgridSubspace: Diagonalization 0.43 0.04 + 3-MgridSubspace: Mg_eig 5.70 0.57 -3-ReinitIonicPotentials 0.28 0.03 +3-ReinitIonicPotentials 0.40 0.04 ----------------------------------------------------------------------------- 3-ReinitIonicPotentials: GetNlop 0.00 0.00 3-ReinitIonicPotentials: GetWeight 0.03 0.00 - 3-ReinitIonicPotentials: get_QI 0.02 0.00 - 3-ReinitIonicPotentials: get_qqq 0.22 0.02 - 3-ReinitIonicPotentials: init_nuc 0.00 0.00 + 3-ReinitIonicPotentials: get_QI 0.03 0.00 + 3-ReinitIonicPotentials: get_qqq 0.33 0.03 + 3-ReinitIonicPotentials: init_nuc 0.01 0.00 -4-Diagonalization 0.41 0.05 +4-Diagonalization 0.55 0.05 ----------------------------------------------------------------------------- - 4-Diagonalization: AppNls 0.06 0.01 4-Diagonalization: Eigensolver 0.00 0.00 - 4-Diagonalization: Update orbitals 0.02 0.00 - 4-Diagonalization: apply operators 0.36 0.04 + 4-Diagonalization: Hpsi 0.44 0.04 + 4-Diagonalization: Update orbitals 0.03 0.00 4-Diagonalization: dsygvx/zhegvx/folded 0.00 0.00 4-Diagonalization: lapack 0.00 0.00 - 4-Diagonalization: matrix setup/reduce 0.03 0.00 + 4-Diagonalization: matrix setup/reduce 0.07 0.01 -5-Functional 0.23 0.03 +5-Functional 0.41 0.04 ----------------------------------------------------------------------------- - 5-Functional: apply gradient 0.06 0.01 - 5-Functional: libxc 0.16 0.02 - 5-Functional: vxc 0.22 0.02 - 5-Functional: vxc grad 0.17 0.02 - 5-Functional: vxc local 0.05 0.01 + 5-Functional: apply gradient 0.09 0.01 + 5-Functional: libxc 0.29 0.03 + 5-Functional: vxc 0.41 0.04 + 5-Functional: vxc grad 0.32 0.03 + 5-Functional: vxc local 0.09 0.01 5-Functional: vxc nonlocal 0.00 0.00 -6-Davidson 3.89 0.43 +6-Davidson 5.42 0.54 ----------------------------------------------------------------------------- - 6-Davidson: Betaxpsi 0.10 0.01 - 6-Davidson: apply hamiltonian 1.04 0.12 - 6-Davidson: diagonalization 0.06 0.01 - 6-Davidson: generate residuals 0.18 0.02 - 6-Davidson: matrix setup/reduce 0.24 0.03 - 6-Davidson: normalization 0.07 0.01 - 6-Davidson: precondition 2.04 0.23 - 6-Davidson: refresh h_psi and s_psi 0.03 0.00 + 6-Davidson: Betaxpsi 0.25 0.02 + 6-Davidson: apply hamiltonian 1.77 0.18 + 6-Davidson: diagonalization 0.12 0.01 + 6-Davidson: generate residuals 0.25 0.02 + 6-Davidson: matrix setup/reduce 0.51 0.05 + 6-Davidson: normalization 0.12 0.01 + 6-Davidson: precondition 2.20 0.22 + 6-Davidson: refresh h_psi and s_psi 0.04 0.00 6-Davidson: reset hr,sr,vr 0.00 0.00 - 6-Davidson: rotate orbitals 0.06 0.01 + 6-Davidson: rotate orbitals 0.11 0.01 -AppNls 0.38 0.04 +AppNls 0.51 0.05 ----------------------------------------------------------------------------- AppNls: data_rearrange 0.01 0.00 --------------------------------------------------------------------------- AppNls: data_rearrange: alloc and zeros 0.00 0.00 AppNls: data_rearrange: dnm 0.00 0.00 AppNls: data_rearrange: sint 0.00 0.00 - AppNls: ns 0.09 0.01 - AppNls: ns_work 0.01 0.00 - AppNls: nv 0.10 0.01 + AppNls: ns 0.17 0.02 + AppNls: ns_work 0.00 0.00 + AppNls: nv 0.21 0.02 AppNls: nv_work 0.00 0.00 -App_gradient 0.15 0.02 +App_gradient 0.26 0.03 + +Compute Hpsi 0.44 0.04 +----------------------------------------------------------------------------- + Compute Hpsi: AppNls 0.08 0.01 + Compute Hpsi: Threaded Apply H 0.36 0.04 -GlobalSums 0.11 0.01 +GlobalSums 0.09 0.01 -Init 1.25 0.14 +Init 1.88 0.19 -Init Voronoi 0.03 0.00 +Init Voronoi 0.06 0.01 -Mix rho 0.02 0.00 +Mix rho 0.03 0.00 ----------------------------------------------------------------------------- Mix rho: Broyden 0.02 0.00 Mix rho: Linear 0.00 0.00 -Orbital 0.00 0.00 +Orbital 0.01 0.00 ----------------------------------------------------------------------------- - Orbital: phase and set 0.00 0.00 - Orbital: proj cal 0.00 0.00 + Orbital: phase and set 0.01 0.00 + Orbital: proj cal 0.01 0.00 -VhPfft 0.05 0.01 +VhPfft 0.08 0.01 -Weight 0.01 0.00 +Weight 0.02 0.00 -radial beta 0.12 0.01 +radial beta 0.10 0.01 ------------------------- TIMING INFORMATION FOR THREADS ------------------- Min Max Avg -GlobalSums 0.21 0.21 0.21 +GlobalSums 0.26 0.26 0.26 ----------------------------------------------------------------------------- -Mg_eig 4.21 4.21 4.21 +Mg_eig 5.69 5.69 5.69 ----------------------------------------------------------------------------- - Mg_eig: apply hamiltonian 2.71 2.71 2.71 - Mg_eig: mgrid_solv 1.12 1.12 1.12 + Mg_eig: apply hamiltonian 3.91 3.91 3.91 + Mg_eig: mgrid_solv 1.41 1.41 1.41 diff --git a/tests/RMG/Re_2atom/input b/tests/RMG/Re_2atom/input index fc92d627b..51d2722a9 100644 --- a/tests/RMG/Re_2atom/input +++ b/tests/RMG/Re_2atom/input @@ -1,7 +1,7 @@ # Rhenium test cell. Structure is HCP with gamma=60 # test_energy = "-159.84996716" -test_steps = "10" +test_steps = "13" test_steps_tolerance = "1" diff --git a/tests/RMG/Re_2atom/input.ref.log b/tests/RMG/Re_2atom/input.ref.log index 0a886c229..840aa6cfd 100644 --- a/tests/RMG/Re_2atom/input.ref.log +++ b/tests/RMG/Re_2atom/input.ref.log @@ -1,4 +1,4 @@ -RMG initialization ... 1 image(s) total, 1 per node. 24 MPI processes/image. Thread level 2. +RMG initialization ... 1 image(s) total, 1 per node. 16 MPI processes/image. Thread level 2. * * * * * * * * * * @@ -8,9 +8,9 @@ RMG initialization ... 1 image(s) total, 1 per node. 24 MPI processes/image. Thr -- A Real Space Multigrid Electronic structure code -- -- More information at www.rmgdft.org -- -Code Revision: v4.0.0_beta_1416_g833060f1 -Build Date: Nov 21 2022 17:21:43 -Start time: Wed Nov 23 08:55:13 2022 +Code Revision: 5.0.0_beta1_135_ga9bc109b +Build Date: Mar 29 2023 18:32:46 +Start time: Wed Mar 29 18:36:30 2023 NOTICE: RMG internal pseudopotentials have switched to ONCVP from Ultrasoft. You can revert to Ultrasoft by @@ -31,15 +31,15 @@ Run Setup System charge: Neutral Processor Topology - Total PEs: 6 - X direction: 3 + Total PEs: 4 + X direction: 2 Y direction: 2 Z direction: 1 - MG Threads/PE: 1 - OMP Threads/PE: 1 + MG Threads/PE: 2 + OMP Threads/PE: 2 Grid Points (Linear Anisotropy: 1.239) - X: Total: 24 Per PE: 8 Spacing:0.218 a0 + X: Total: 24 Per PE: 12 Spacing:0.218 a0 Y: Total: 24 Per PE: 12 Spacing:0.218 a0 Z: Total: 48 Per PE: 48 Spacing:0.176 a0 @@ -194,8 +194,8 @@ Pseudopotential generation information: Memory usage (Mbytes): Min Max Total - wave functions 58.98 58.98 1415.60 - beta-functions 4.72 4.72 113.30 + wave functions 88.47 88.47 1415.59 + beta-functions 226.56 226.56 906.23 @@ -238,10 +238,10 @@ Diagonalization using lapack for step=0 count=8 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.071429 0.071429 0.125000 [kpt 0 -1 0] -54.9590 [2.000] -54.8494 [2.000] -17.5549 [2.000] -16.6096 [2.000] -16.5787 [2.000] -[kpt 0 -1 1] -16.4802 [2.000] -16.4135 [2.000] -16.4118 [2.000] 14.3186 [2.000] 17.5574 [2.000] -[kpt 0 -1 2] 22.1852 [2.000] 22.7591 [2.000] 22.8384 [2.000] 23.2235 [2.000] 23.6082 [2.000] -[kpt 0 -1 3] 24.6139 [2.000] 24.6567 [2.000] 26.6268 [0.000] 27.8516 [0.000] 31.0265 [0.000] -[kpt 0 -1 4] 1603.0111 [0.000] 1765.8274 [0.000] 1938.7437 [0.000] 2090.8249 [0.000] 2134.4901 [0.000] +[kpt 0 -1 1] -16.4802 [2.000] -16.4135 [2.000] -16.4118 [2.000] 14.3180 [2.000] 17.5567 [2.000] +[kpt 0 -1 2] 22.1852 [2.000] 22.7591 [2.000] 22.8383 [2.000] 23.2234 [2.000] 23.6082 [2.000] +[kpt 0 -1 3] 24.6138 [2.000] 24.6566 [2.000] 26.6253 [0.000] 27.8516 [0.000] 31.0107 [0.000] +[kpt 0 -1 4] 1603.0079 [0.000] 1765.8292 [0.000] 1938.7427 [0.000] 2090.8285 [0.000] 2134.4872 [0.000] @@ -250,10 +250,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.071429 0.071429 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.071429 0.071429 0.375000 [kpt 1 -1 0] -54.9270 [2.000] -54.8816 [2.000] -17.2622 [2.000] -16.8080 [2.000] -16.5561 [2.000] -[kpt 1 -1 1] -16.5302 [2.000] -16.4795 [2.000] -16.4611 [2.000] 15.6269 [2.000] 17.2059 [2.000] -[kpt 1 -1 2] 21.9262 [2.000] 22.0628 [2.000] 22.3149 [2.000] 22.5627 [2.000] 22.9625 [2.000] -[kpt 1 -1 3] 23.2284 [2.000] 26.1171 [0.000] 26.1913 [0.000] 27.4085 [0.000] 27.6435 [0.000] -[kpt 1 -1 4] 1605.3131 [0.000] 1746.5095 [0.000] 1838.6970 [0.000] 1892.1147 [0.000] 2042.7862 [0.000] +[kpt 1 -1 1] -16.5302 [2.000] -16.4795 [2.000] -16.4611 [2.000] 15.6260 [2.000] 17.2047 [2.000] +[kpt 1 -1 2] 21.9261 [2.000] 22.0619 [2.000] 22.3148 [2.000] 22.5627 [2.000] 22.9625 [2.000] +[kpt 1 -1 3] 23.2273 [2.000] 26.1170 [0.000] 26.1911 [0.000] 27.4085 [0.000] 27.6429 [0.000] +[kpt 1 -1 4] 1605.3122 [0.000] 1746.5082 [0.000] 1838.6980 [0.000] 1892.1165 [0.000] 2042.7826 [0.000] @@ -262,10 +262,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.071429 0.071429 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.071429 0.214286 0.125000 [kpt 2 -1 0] -54.9326 [2.000] -54.8374 [2.000] -17.4626 [2.000] -16.8297 [2.000] -16.7524 [2.000] -[kpt 2 -1 1] -16.6320 [2.000] -16.4657 [2.000] -16.4529 [2.000] 15.4485 [2.000] 18.6192 [2.000] -[kpt 2 -1 2] 21.3147 [2.000] 21.9372 [2.000] 22.7696 [2.000] 23.3255 [2.000] 24.0179 [2.000] -[kpt 2 -1 3] 24.2693 [2.000] 24.9919 [0.000] 25.1488 [0.000] 28.1022 [0.000] 32.5510 [0.000] -[kpt 2 -1 4] 1405.7350 [0.000] 1641.8691 [0.000] 1774.3808 [0.000] 2059.1320 [0.000] 2139.9789 [0.000] +[kpt 2 -1 1] -16.6320 [2.000] -16.4657 [2.000] -16.4529 [2.000] 15.4477 [2.000] 18.6184 [2.000] +[kpt 2 -1 2] 21.3147 [2.000] 21.9365 [2.000] 22.7695 [2.000] 23.3254 [2.000] 24.0179 [2.000] +[kpt 2 -1 3] 24.2692 [2.000] 24.9918 [0.000] 25.1481 [0.000] 28.1021 [0.000] 32.5310 [0.000] +[kpt 2 -1 4] 1405.7341 [0.000] 1641.8702 [0.000] 1774.3735 [0.000] 2059.1316 [0.000] 2139.9758 [0.000] @@ -274,10 +274,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.071429 0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.071429 0.214286 0.375000 [kpt 3 -1 0] -54.9047 [2.000] -54.8652 [2.000] -17.2596 [2.000] -16.9540 [2.000] -16.7208 [2.000] -[kpt 3 -1 1] -16.6200 [2.000] -16.5503 [2.000] -16.5198 [2.000] 16.6174 [2.000] 18.2931 [2.000] -[kpt 3 -1 2] 20.6852 [2.000] 21.4282 [2.000] 21.9462 [2.000] 22.9951 [2.000] 23.4456 [2.000] -[kpt 3 -1 3] 23.9324 [2.000] 26.0048 [0.000] 26.4394 [0.000] 27.3907 [0.000] 28.7175 [0.000] -[kpt 3 -1 4] 1567.3451 [0.000] 1644.6022 [0.000] 1767.2272 [0.000] 1843.8599 [0.000] 1925.3740 [0.000] +[kpt 3 -1 1] -16.6200 [2.000] -16.5503 [2.000] -16.5198 [2.000] 16.6162 [2.000] 18.2912 [2.000] +[kpt 3 -1 2] 20.6850 [2.000] 21.4281 [2.000] 21.9461 [2.000] 22.9947 [2.000] 23.4454 [2.000] +[kpt 3 -1 3] 23.9323 [2.000] 26.0044 [0.000] 26.4390 [0.000] 27.3906 [0.000] 28.7139 [0.000] +[kpt 3 -1 4] 1567.3413 [0.000] 1644.6009 [0.000] 1767.2325 [0.000] 1843.8587 [0.000] 1925.3646 [0.000] @@ -286,10 +286,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.071429 0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.071429 0.357143 0.125000 [kpt 4 -1 0] -54.8868 [2.000] -54.8212 [2.000] -17.3408 [2.000] -17.1535 [2.000] -17.0638 [2.000] -[kpt 4 -1 1] -16.7735 [2.000] -16.5629 [2.000] -16.5335 [2.000] 17.2871 [2.000] 18.9819 [2.000] -[kpt 4 -1 2] 20.0390 [2.000] 21.4406 [2.000] 22.5948 [2.000] 22.9735 [2.000] 24.0003 [2.000] -[kpt 4 -1 3] 25.8707 [0.000] 26.7782 [0.000] 27.2984 [0.000] 28.3987 [0.000] 33.6098 [0.000] -[kpt 4 -1 4] 1617.7937 [0.000] 1671.4083 [0.000] 1830.8973 [0.000] 2033.7379 [0.000] 2264.8480 [0.000] +[kpt 4 -1 1] -16.7735 [2.000] -16.5629 [2.000] -16.5335 [2.000] 17.2858 [2.000] 18.9816 [2.000] +[kpt 4 -1 2] 20.0386 [2.000] 21.4404 [2.000] 22.5943 [2.000] 22.9728 [2.000] 23.9996 [2.000] +[kpt 4 -1 3] 25.8702 [0.000] 26.7780 [0.000] 27.2976 [0.000] 28.3985 [0.000] 33.5785 [0.000] +[kpt 4 -1 4] 1617.7933 [0.000] 1671.4107 [0.000] 1830.8935 [0.000] 2033.7400 [0.000] 2264.8367 [0.000] @@ -298,10 +298,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.071429 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.071429 0.357143 0.375000 [kpt 5 -1 0] -54.8676 [2.000] -54.8403 [2.000] -17.3847 [2.000] -17.2688 [2.000] -16.8405 [2.000] -[kpt 5 -1 1] -16.7183 [2.000] -16.6361 [2.000] -16.5810 [2.000] 17.6664 [2.000] 18.7037 [2.000] -[kpt 5 -1 2] 20.0938 [2.000] 21.0772 [2.000] 22.9457 [2.000] 23.5398 [2.000] 24.1855 [2.000] -[kpt 5 -1 3] 25.4254 [0.000] 27.0528 [0.000] 27.5085 [0.000] 27.9797 [0.000] 30.3538 [0.000] -[kpt 5 -1 4] 1423.6100 [0.000] 1709.0849 [0.000] 1813.0161 [0.000] 1883.2205 [0.000] 2248.2530 [0.000] +[kpt 5 -1 1] -16.7183 [2.000] -16.6361 [2.000] -16.5810 [2.000] 17.6653 [2.000] 18.7025 [2.000] +[kpt 5 -1 2] 20.0935 [2.000] 21.0769 [2.000] 22.9443 [2.000] 23.5385 [2.000] 24.1838 [2.000] +[kpt 5 -1 3] 25.4251 [0.000] 27.0523 [0.000] 27.5067 [0.000] 27.9790 [0.000] 30.3422 [0.000] +[kpt 5 -1 4] 1423.6030 [0.000] 1709.0912 [0.000] 1813.0099 [0.000] 1883.2218 [0.000] 2248.2557 [0.000] @@ -310,10 +310,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.071429 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.071429 0.500000 0.125000 [kpt 6 -1 0] -54.8531 [2.000] -54.8161 [2.000] -17.4777 [2.000] -17.2891 [2.000] -17.0381 [2.000] -[kpt 6 -1 1] -16.8466 [2.000] -16.6763 [2.000] -16.5852 [2.000] 17.9039 [2.000] 18.3784 [2.000] -[kpt 6 -1 2] 19.5591 [2.000] 21.6042 [2.000] 22.3584 [2.000] 23.9960 [2.000] 25.5824 [0.000] -[kpt 6 -1 3] 28.0435 [0.000] 28.3754 [0.000] 28.4515 [0.000] 31.3139 [0.000] 34.0561 [0.000] -[kpt 6 -1 4] 1516.0580 [0.000] 1634.7620 [0.000] 1883.5724 [0.000] 1935.8939 [0.000] 2062.4491 [0.000] +[kpt 6 -1 1] -16.8466 [2.000] -16.6763 [2.000] -16.5852 [2.000] 17.9032 [2.000] 18.3782 [2.000] +[kpt 6 -1 2] 19.5587 [2.000] 21.6028 [2.000] 22.3583 [2.000] 23.9955 [2.000] 25.5805 [0.000] +[kpt 6 -1 3] 28.0435 [0.000] 28.3752 [0.000] 28.4513 [0.000] 31.2996 [0.000] 34.0249 [0.000] +[kpt 6 -1 4] 1516.0615 [0.000] 1634.7619 [0.000] 1883.6212 [0.000] 1935.8943 [0.000] 2062.4308 [0.000] @@ -322,10 +322,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.071429 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.071429 0.500000 0.375000 [kpt 7 -1 0] -54.8423 [2.000] -54.8270 [2.000] -17.5339 [2.000] -17.4556 [2.000] -16.8449 [2.000] -[kpt 7 -1 1] -16.7345 [2.000] -16.7069 [2.000] -16.6110 [2.000] 17.5925 [2.000] 18.3287 [2.000] -[kpt 7 -1 2] 19.9457 [2.000] 20.6111 [2.000] 23.2828 [2.000] 25.7101 [0.000] 25.8328 [0.000] -[kpt 7 -1 3] 27.7349 [0.000] 28.1905 [0.000] 28.7013 [0.000] 32.3192 [0.000] 34.9687 [0.000] -[kpt 7 -1 4] 1305.0150 [0.000] 1540.6145 [0.000] 1846.0937 [0.000] 1907.7483 [0.000] 1987.5052 [0.000] +[kpt 7 -1 1] -16.7345 [2.000] -16.7069 [2.000] -16.6110 [2.000] 17.5921 [2.000] 18.3280 [2.000] +[kpt 7 -1 2] 19.9455 [2.000] 20.6110 [2.000] 23.2825 [2.000] 25.7093 [0.000] 25.8325 [0.000] +[kpt 7 -1 3] 27.7345 [0.000] 28.1904 [0.000] 28.7013 [0.000] 32.2989 [0.000] 34.9347 [0.000] +[kpt 7 -1 4] 1304.9975 [0.000] 1540.6240 [0.000] 1846.0911 [0.000] 1907.7447 [0.000] 1987.5056 [0.000] @@ -334,10 +334,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.071429 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.071429 -0.357143 0.125000 [kpt 8 -1 0] -54.8661 [2.000] -54.8170 [2.000] -17.4107 [2.000] -17.2305 [2.000] -17.0879 [2.000] -[kpt 8 -1 1] -16.8228 [2.000] -16.6250 [2.000] -16.5670 [2.000] 17.7906 [2.000] 18.6219 [2.000] -[kpt 8 -1 2] 19.6610 [2.000] 21.4648 [2.000] 22.5792 [2.000] 23.6418 [2.000] 24.5640 [2.000] -[kpt 8 -1 3] 27.2039 [0.000] 27.8132 [0.000] 28.1603 [0.000] 29.1266 [0.000] 34.4608 [0.000] -[kpt 8 -1 4] 1576.7081 [0.000] 1771.8006 [0.000] 1939.1846 [0.000] 2094.5244 [0.000] 2141.0393 [0.000] +[kpt 8 -1 1] -16.8228 [2.000] -16.6250 [2.000] -16.5670 [2.000] 17.7896 [2.000] 18.6217 [2.000] +[kpt 8 -1 2] 19.6604 [2.000] 21.4638 [2.000] 22.5790 [2.000] 23.6414 [2.000] 24.5626 [2.000] +[kpt 8 -1 3] 27.2032 [0.000] 27.8129 [0.000] 28.1598 [0.000] 29.1231 [0.000] 34.4241 [0.000] +[kpt 8 -1 4] 1576.7148 [0.000] 1771.8019 [0.000] 1939.1785 [0.000] 2094.5246 [0.000] 2141.0318 [0.000] @@ -346,10 +346,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.071429 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.071429 -0.357143 0.375000 [kpt 9 -1 0] -54.8517 [2.000] -54.8314 [2.000] -17.4790 [2.000] -17.3925 [2.000] -16.8430 [2.000] -[kpt 9 -1 1] -16.7413 [2.000] -16.6761 [2.000] -16.5993 [2.000] 17.6749 [2.000] 18.4714 [2.000] -[kpt 9 -1 2] 19.9928 [2.000] 20.7901 [2.000] 23.3606 [2.000] 24.7697 [2.000] 25.7429 [0.000] -[kpt 9 -1 3] 26.1478 [0.000] 27.5293 [0.000] 28.5085 [0.000] 29.2203 [0.000] 32.3149 [0.000] -[kpt 9 -1 4] 1586.2881 [0.000] 1727.4873 [0.000] 1818.9726 [0.000] 1885.9961 [0.000] 2030.2370 [0.000] +[kpt 9 -1 1] -16.7413 [2.000] -16.6761 [2.000] -16.5993 [2.000] 17.6742 [2.000] 18.4706 [2.000] +[kpt 9 -1 2] 19.9925 [2.000] 20.7899 [2.000] 23.3602 [2.000] 24.7682 [2.000] 25.7425 [0.000] +[kpt 9 -1 3] 26.1441 [0.000] 27.5287 [0.000] 28.5083 [0.000] 29.2139 [0.000] 32.2915 [0.000] +[kpt 9 -1 4] 1586.2709 [0.000] 1727.5013 [0.000] 1818.9595 [0.000] 1885.9987 [0.000] 2030.2198 [0.000] @@ -358,10 +358,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.071429 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.071429 -0.214286 0.125000 [kpt 10 -1 0] -54.9104 [2.000] -54.8286 [2.000] -17.3861 [2.000] -17.0086 [2.000] -16.9165 [2.000] -[kpt 10 -1 1] -16.7067 [2.000] -16.5097 [2.000] -16.4911 [2.000] 16.3902 [2.000] 19.1273 [2.000] -[kpt 10 -1 2] 20.8433 [2.000] 21.2391 [2.000] 22.2965 [2.000] 23.1206 [2.000] 24.1261 [2.000] -[kpt 10 -1 3] 24.8959 [0.500] 25.5798 [0.000] 26.0469 [0.000] 28.2416 [0.000] 33.0356 [0.000] -[kpt 10 -1 4] 1398.4115 [0.000] 1642.3265 [0.000] 1774.1884 [0.000] 2053.4615 [0.000] 2139.4901 [0.000] +[kpt 10 -1 1] -16.7067 [2.000] -16.5097 [2.000] -16.4911 [2.000] 16.3890 [2.000] 19.1267 [2.000] +[kpt 10 -1 2] 20.8429 [2.000] 21.2387 [2.000] 22.2961 [2.000] 23.1204 [2.000] 24.1259 [2.000] +[kpt 10 -1 3] 24.8957 [0.500] 25.5795 [0.000] 26.0466 [0.000] 28.2415 [0.000] 33.0110 [0.000] +[kpt 10 -1 4] 1398.4137 [0.000] 1642.3252 [0.000] 1774.1883 [0.000] 2053.4545 [0.000] 2139.4874 [0.000] @@ -370,10 +370,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.071429 -0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.071429 -0.214286 0.375000 [kpt 11 -1 0] -54.8864 [2.000] -54.8525 [2.000] -17.2983 [2.000] -17.1082 [2.000] -16.8066 [2.000] -[kpt 11 -1 1] -16.6735 [2.000] -16.5920 [2.000] -16.5555 [2.000] 17.2899 [2.000] 18.8041 [2.000] -[kpt 11 -1 2] 20.2532 [2.000] 21.2630 [2.000] 21.9610 [2.000] 22.9712 [2.000] 23.8134 [2.000] -[kpt 11 -1 3] 24.7428 [2.000] 26.4153 [0.000] 26.7562 [0.000] 27.4957 [0.000] 29.4366 [0.000] -[kpt 11 -1 4] 1568.5399 [0.000] 1649.1409 [0.000] 1765.5093 [0.000] 1843.8754 [0.000] 1927.0523 [0.000] +[kpt 11 -1 1] -16.6735 [2.000] -16.5920 [2.000] -16.5555 [2.000] 17.2885 [2.000] 18.8022 [2.000] +[kpt 11 -1 2] 20.2530 [2.000] 21.2626 [2.000] 21.9606 [2.000] 22.9705 [2.000] 23.8132 [2.000] +[kpt 11 -1 3] 24.7426 [2.000] 26.4147 [0.000] 26.7554 [0.000] 27.4954 [0.000] 29.4304 [0.000] +[kpt 11 -1 4] 1568.5442 [0.000] 1649.1368 [0.000] 1765.5228 [0.000] 1843.8781 [0.000] 1927.0619 [0.000] @@ -382,10 +382,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.071429 -0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.071429 -0.071429 0.125000 [kpt 12 -1 0] -54.9497 [2.000] -54.8450 [2.000] -17.5229 [2.000] -16.6879 [2.000] -16.6254 [2.000] -[kpt 12 -1 1] -16.5527 [2.000] -16.4307 [2.000] -16.4266 [2.000] 14.7145 [2.000] 17.9493 [2.000] -[kpt 12 -1 2] 21.8029 [2.000] 22.7885 [2.000] 22.9572 [2.000] 23.1346 [2.000] 23.9270 [2.000] -[kpt 12 -1 3] 24.2145 [2.000] 24.5310 [2.000] 25.6677 [0.000] 27.9593 [0.000] 31.8463 [0.000] -[kpt 12 -1 4] 1606.0251 [0.000] 1677.5116 [0.000] 1828.4956 [0.000] 2025.3388 [0.000] 2274.0714 [0.000] +[kpt 12 -1 1] -16.5527 [2.000] -16.4307 [2.000] -16.4266 [2.000] 14.7138 [2.000] 17.9485 [2.000] +[kpt 12 -1 2] 21.8029 [2.000] 22.7881 [2.000] 22.9571 [2.000] 23.1346 [2.000] 23.9269 [2.000] +[kpt 12 -1 3] 24.2144 [2.000] 24.5310 [2.000] 25.6666 [0.000] 27.9592 [0.000] 31.8292 [0.000] +[kpt 12 -1 4] 1606.0220 [0.000] 1677.5191 [0.000] 1828.4930 [0.000] 2025.3431 [0.000] 2274.0649 [0.000] @@ -394,10 +394,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.071429 -0.071429 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.071429 -0.071429 0.375000 [kpt 13 -1 0] -54.9191 [2.000] -54.8757 [2.000] -17.2568 [2.000] -16.8509 [2.000] -16.6205 [2.000] -[kpt 13 -1 1] -16.5637 [2.000] -16.5124 [2.000] -16.4830 [2.000] 15.9878 [2.000] 17.6076 [2.000] -[kpt 13 -1 2] 21.4131 [2.000] 21.7282 [2.000] 22.1574 [2.000] 22.8753 [2.000] 23.2405 [2.000] -[kpt 13 -1 3] 23.2957 [2.000] 26.0289 [0.000] 26.2497 [0.000] 27.3998 [0.000] 28.0651 [0.000] -[kpt 13 -1 4] 1414.0731 [0.000] 1710.4208 [0.000] 1826.2268 [0.000] 1882.8498 [0.000] 2243.2694 [0.000] +[kpt 13 -1 1] -16.5637 [2.000] -16.5124 [2.000] -16.4830 [2.000] 15.9868 [2.000] 17.6062 [2.000] +[kpt 13 -1 2] 21.4126 [2.000] 21.7281 [2.000] 22.1573 [2.000] 22.8753 [2.000] 23.2396 [2.000] +[kpt 13 -1 3] 23.2956 [2.000] 26.0287 [0.000] 26.2495 [0.000] 27.3997 [0.000] 28.0633 [0.000] +[kpt 13 -1 4] 1414.0685 [0.000] 1710.4191 [0.000] 1826.2226 [0.000] 1882.8493 [0.000] 2243.2705 [0.000] @@ -406,10 +406,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.071429 -0.071429 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.214286 0.214286 0.125000 [kpt 14 -1 0] -54.9248 [2.000] -54.8341 [2.000] -17.4354 [2.000] -16.9133 [2.000] -16.7918 [2.000] -[kpt 14 -1 1] -16.6727 [2.000] -16.4710 [2.000] -16.4629 [2.000] 15.7686 [2.000] 18.7721 [2.000] -[kpt 14 -1 2] 21.3692 [2.000] 21.5420 [2.000] 22.4555 [2.000] 23.4106 [2.000] 24.1966 [2.000] -[kpt 14 -1 3] 24.6367 [2.000] 25.0203 [0.000] 25.1140 [0.000] 28.2197 [0.000] 32.7293 [0.000] -[kpt 14 -1 4] 1578.7046 [0.000] 1629.3926 [0.000] 1923.4493 [0.000] 1936.6557 [0.000] 2095.7872 [0.000] +[kpt 14 -1 1] -16.6727 [2.000] -16.4710 [2.000] -16.4629 [2.000] 15.7677 [2.000] 18.7713 [2.000] +[kpt 14 -1 2] 21.3691 [2.000] 21.5413 [2.000] 22.4553 [2.000] 23.4106 [2.000] 24.1964 [2.000] +[kpt 14 -1 3] 24.6366 [2.000] 25.0198 [0.000] 25.1140 [0.000] 28.2197 [0.000] 32.7077 [0.000] +[kpt 14 -1 4] 1578.7121 [0.000] 1629.3933 [0.000] 1923.4675 [0.000] 1936.6540 [0.000] 2095.7841 [0.000] @@ -418,10 +418,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.214286 0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.214286 0.214286 0.375000 [kpt 15 -1 0] -54.8983 [2.000] -54.8606 [2.000] -17.2711 [2.000] -17.0114 [2.000] -16.7659 [2.000] -[kpt 15 -1 1] -16.6123 [2.000] -16.5853 [2.000] -16.5254 [2.000] 16.8488 [2.000] 18.4695 [2.000] -[kpt 15 -1 2] 20.4969 [2.000] 21.3565 [2.000] 22.0037 [2.000] 23.1123 [2.000] 23.5394 [2.000] -[kpt 15 -1 3] 24.2132 [2.000] 26.0407 [0.000] 26.4943 [0.000] 27.4388 [0.000] 28.9316 [0.000] -[kpt 15 -1 4] 1364.7874 [0.000] 1688.0458 [0.000] 1829.1341 [0.000] 1921.5591 [0.000] 1988.2916 [0.000] +[kpt 15 -1 1] -16.6123 [2.000] -16.5853 [2.000] -16.5254 [2.000] 16.8475 [2.000] 18.4676 [2.000] +[kpt 15 -1 2] 20.4967 [2.000] 21.3563 [2.000] 22.0034 [2.000] 23.1116 [2.000] 23.5394 [2.000] +[kpt 15 -1 3] 24.2131 [2.000] 26.0406 [0.000] 26.4935 [0.000] 27.4388 [0.000] 28.9271 [0.000] +[kpt 15 -1 4] 1364.7841 [0.000] 1688.0618 [0.000] 1829.1347 [0.000] 1921.5552 [0.000] 1988.2894 [0.000] @@ -430,10 +430,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.214286 0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.214286 0.357143 0.125000 [kpt 16 -1 0] -54.8917 [2.000] -54.8225 [2.000] -17.3286 [2.000] -17.1044 [2.000] -17.0335 [2.000] -[kpt 16 -1 1] -16.7695 [2.000] -16.5847 [2.000] -16.5329 [2.000] 17.2599 [2.000] 19.6592 [2.000] -[kpt 16 -1 2] 20.1707 [2.000] 20.8291 [2.000] 22.2643 [2.000] 22.7758 [2.000] 23.9042 [2.000] -[kpt 16 -1 3] 25.0849 [0.000] 26.8511 [0.000] 27.2735 [0.000] 28.2822 [0.000] 33.4965 [0.000] -[kpt 16 -1 4] 1594.0649 [0.000] 1768.6713 [0.000] 1941.3825 [0.000] 2094.7325 [0.000] 2137.3550 [0.000] +[kpt 16 -1 1] -16.7695 [2.000] -16.5847 [2.000] -16.5329 [2.000] 17.2583 [2.000] 19.6589 [2.000] +[kpt 16 -1 2] 20.1703 [2.000] 20.8289 [2.000] 22.2639 [2.000] 22.7750 [2.000] 23.9040 [2.000] +[kpt 16 -1 3] 25.0848 [0.000] 26.8509 [0.000] 27.2727 [0.000] 28.2817 [0.000] 33.4673 [0.000] +[kpt 16 -1 4] 1594.0704 [0.000] 1768.6731 [0.000] 1941.3763 [0.000] 2094.7370 [0.000] 2137.3516 [0.000] @@ -442,10 +442,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.214286 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.214286 0.357143 0.375000 [kpt 17 -1 0] -54.8714 [2.000] -54.8427 [2.000] -17.3387 [2.000] -17.2173 [2.000] -16.8281 [2.000] -[kpt 17 -1 1] -16.7663 [2.000] -16.6393 [2.000] -16.5684 [2.000] 17.8682 [2.000] 19.0399 [2.000] -[kpt 17 -1 2] 20.3638 [2.000] 21.2048 [2.000] 21.9144 [2.000] 22.6261 [2.000] 23.6881 [2.000] -[kpt 17 -1 3] 25.2164 [0.000] 27.0499 [0.000] 27.5813 [0.000] 28.0711 [0.000] 30.2820 [0.000] -[kpt 17 -1 4] 1605.4244 [0.000] 1734.9223 [0.000] 1837.0471 [0.000] 1890.4631 [0.000] 2036.5337 [0.000] +[kpt 17 -1 1] -16.7663 [2.000] -16.6393 [2.000] -16.5684 [2.000] 17.8667 [2.000] 19.0385 [2.000] +[kpt 17 -1 2] 20.3633 [2.000] 21.2040 [2.000] 21.9139 [2.000] 22.6256 [2.000] 23.6879 [2.000] +[kpt 17 -1 3] 25.2160 [0.000] 27.0490 [0.000] 27.5801 [0.000] 28.0697 [0.000] 30.2716 [0.000] +[kpt 17 -1 4] 1605.4169 [0.000] 1734.9295 [0.000] 1837.0527 [0.000] 1890.4707 [0.000] 2036.5335 [0.000] @@ -453,11 +453,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.214286 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 18]: 0.214286 0.500000 0.125000 -[kpt 18 -1 0] -54.8532 [2.000] -54.8161 [2.000] -17.3280 [2.000] -17.2524 [2.000] -17.0184 [2.000] -[kpt 18 -1 1] -16.9470 [2.000] -16.7502 [2.000] -16.6497 [2.000] 18.8255 [2.000] 19.3801 [2.000] -[kpt 18 -1 2] 19.9727 [2.000] 20.9128 [2.000] 22.2776 [2.000] 23.1180 [2.000] 23.7027 [2.000] -[kpt 18 -1 3] 26.2759 [0.000] 27.6647 [0.000] 28.3712 [0.000] 30.4890 [0.000] 34.1942 [0.000] -[kpt 18 -1 4] 1370.0182 [0.000] 1643.5086 [0.000] 1763.4333 [0.000] 2029.7394 [0.000] 2137.0123 [0.000] +[kpt 18 -1 0] -54.8532 [2.000] -54.8162 [2.000] -17.3280 [2.000] -17.2524 [2.000] -17.0184 [2.000] +[kpt 18 -1 1] -16.9470 [2.000] -16.7502 [2.000] -16.6497 [2.000] 18.8243 [2.000] 19.3794 [2.000] +[kpt 18 -1 2] 19.9725 [2.000] 20.9124 [2.000] 22.2770 [2.000] 23.1175 [2.000] 23.7018 [2.000] +[kpt 18 -1 3] 26.2758 [0.000] 27.6647 [0.000] 28.3705 [0.000] 30.4803 [0.000] 34.1576 [0.000] +[kpt 18 -1 4] 1370.0075 [0.000] 1643.5158 [0.000] 1763.4236 [0.000] 2029.7308 [0.000] 2137.0107 [0.000] @@ -466,10 +466,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 18]: 0.214286 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 19]: 0.214286 0.500000 0.375000 [kpt 19 -1 0] -54.8423 [2.000] -54.8270 [2.000] -17.4133 [2.000] -17.3696 [2.000] -16.9779 [2.000] -[kpt 19 -1 1] -16.8867 [2.000] -16.6925 [2.000] -16.5875 [2.000] 18.6322 [2.000] 19.1050 [2.000] -[kpt 19 -1 2] 20.5237 [2.000] 21.6495 [2.000] 21.9468 [2.000] 23.1152 [2.000] 23.9934 [2.000] -[kpt 19 -1 3] 25.2073 [0.000] 27.6061 [0.000] 28.8455 [0.000] 31.3199 [0.000] 34.0268 [0.000] -[kpt 19 -1 4] 1553.5079 [0.000] 1635.4153 [0.000] 1722.0967 [0.000] 1843.2987 [0.000] 1911.9677 [0.000] +[kpt 19 -1 1] -16.8867 [2.000] -16.6925 [2.000] -16.5875 [2.000] 18.6313 [2.000] 19.1041 [2.000] +[kpt 19 -1 2] 20.5236 [2.000] 21.6492 [2.000] 21.9464 [2.000] 23.1136 [2.000] 23.9924 [2.000] +[kpt 19 -1 3] 25.2072 [0.000] 27.6057 [0.000] 28.8454 [0.000] 31.3058 [0.000] 33.9982 [0.000] +[kpt 19 -1 4] 1553.5359 [0.000] 1635.4162 [0.000] 1722.1117 [0.000] 1843.2963 [0.000] 1911.9659 [0.000] @@ -478,10 +478,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 19]: 0.214286 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 20]: 0.214286 -0.357143 0.125000 [kpt 20 -1 0] -54.8408 [2.000] -54.8175 [2.000] -17.3775 [2.000] -17.2255 [2.000] -17.0673 [2.000] -[kpt 20 -1 1] -16.9125 [2.000] -16.8057 [2.000] -16.7011 [2.000] 18.7373 [2.000] 19.6567 [2.000] -[kpt 20 -1 2] 19.8007 [2.000] 21.2165 [2.000] 22.1248 [2.000] 23.4944 [2.000] 24.3225 [2.000] -[kpt 20 -1 3] 27.1785 [0.000] 27.6009 [0.000] 28.2616 [0.000] 31.5523 [0.000] 33.0799 [0.000] -[kpt 20 -1 4] 1569.8329 [0.000] 1635.1385 [0.000] 1831.1810 [0.000] 2013.1133 [0.000] 2210.5256 [0.000] +[kpt 20 -1 1] -16.9125 [2.000] -16.8057 [2.000] -16.7011 [2.000] 18.7369 [2.000] 19.6564 [2.000] +[kpt 20 -1 2] 19.8000 [2.000] 21.2153 [2.000] 22.1246 [2.000] 23.4940 [2.000] 24.3223 [2.000] +[kpt 20 -1 3] 27.1783 [0.000] 27.6009 [0.000] 28.2612 [0.000] 31.5337 [0.000] 33.0468 [0.000] +[kpt 20 -1 4] 1569.8340 [0.000] 1635.1375 [0.000] 1831.1773 [0.000] 2013.1005 [0.000] 2210.5297 [0.000] @@ -490,10 +490,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 20]: 0.214286 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 21]: 0.214286 -0.357143 0.375000 [kpt 21 -1 0] -54.8340 [2.000] -54.8243 [2.000] -17.4389 [2.000] -17.3844 [2.000] -17.0415 [2.000] -[kpt 21 -1 1] -16.9204 [2.000] -16.6778 [2.000] -16.6009 [2.000] 18.5810 [2.000] 19.3807 [2.000] -[kpt 21 -1 2] 20.3910 [2.000] 21.2859 [2.000] 21.8858 [2.000] 23.9212 [2.000] 25.0100 [0.000] -[kpt 21 -1 3] 25.4820 [0.000] 27.6786 [0.000] 28.4790 [0.000] 33.1213 [0.000] 34.9401 [0.000] -[kpt 21 -1 4] 1390.7982 [0.000] 1607.3916 [0.000] 1772.3812 [0.000] 1877.4468 [0.000] 2229.2909 [0.000] +[kpt 21 -1 1] -16.9204 [2.000] -16.6778 [2.000] -16.6009 [2.000] 18.5804 [2.000] 19.3799 [2.000] +[kpt 21 -1 2] 20.3910 [2.000] 21.2857 [2.000] 21.8853 [2.000] 23.9208 [2.000] 25.0097 [0.000] +[kpt 21 -1 3] 25.4817 [0.000] 27.6786 [0.000] 28.4788 [0.000] 33.0961 [0.000] 34.9058 [0.000] +[kpt 21 -1 4] 1390.7977 [0.000] 1607.3870 [0.000] 1772.3860 [0.000] 1877.4484 [0.000] 2229.2964 [0.000] @@ -502,10 +502,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 21]: 0.214286 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 22]: 0.214286 -0.214286 0.125000 [kpt 22 -1 0] -54.8715 [2.000] -54.8178 [2.000] -17.2895 [2.000] -17.2195 [2.000] -17.0544 [2.000] -[kpt 22 -1 1] -16.8602 [2.000] -16.6733 [2.000] -16.5872 [2.000] 18.2355 [2.000] 19.5252 [2.000] -[kpt 22 -1 2] 20.2985 [2.000] 20.4399 [2.000] 22.2112 [2.000] 22.9630 [2.000] 23.4771 [2.000] -[kpt 22 -1 3] 25.5517 [0.000] 27.7197 [0.000] 27.9416 [0.000] 29.2036 [0.000] 34.1115 [0.000] -[kpt 22 -1 4] 1558.5758 [0.000] 1631.4032 [0.000] 1913.9684 [0.000] 1935.9269 [0.000] 2086.6632 [0.000] +[kpt 22 -1 1] -16.8602 [2.000] -16.6733 [2.000] -16.5872 [2.000] 18.2336 [2.000] 19.5251 [2.000] +[kpt 22 -1 2] 20.2984 [2.000] 20.4397 [2.000] 22.2107 [2.000] 22.9615 [2.000] 23.4770 [2.000] +[kpt 22 -1 3] 25.5516 [0.000] 27.7196 [0.000] 27.9415 [0.000] 29.2003 [0.000] 34.0771 [0.000] +[kpt 22 -1 4] 1558.5679 [0.000] 1631.4051 [0.000] 1913.9779 [0.000] 1935.9248 [0.000] 2086.6605 [0.000] @@ -514,10 +514,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 22]: 0.214286 -0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 23]: 0.214286 -0.214286 0.375000 [kpt 23 -1 0] -54.8557 [2.000] -54.8335 [2.000] -17.3791 [2.000] -17.3125 [2.000] -16.8785 [2.000] -[kpt 23 -1 1] -16.8441 [2.000] -16.6873 [2.000] -16.5754 [2.000] 18.4283 [2.000] 18.9721 [2.000] -[kpt 23 -1 2] 20.7505 [2.000] 21.3095 [2.000] 22.2003 [2.000] 22.3843 [2.000] 23.3874 [2.000] -[kpt 23 -1 3] 25.2847 [0.000] 27.3763 [0.000] 28.6234 [0.000] 29.4716 [0.000] 31.9170 [0.000] -[kpt 23 -1 4] 1352.9617 [0.000] 1662.1482 [0.000] 1829.9422 [0.000] 1919.7181 [0.000] 1986.0534 [0.000] +[kpt 23 -1 1] -16.8441 [2.000] -16.6873 [2.000] -16.5754 [2.000] 18.4268 [2.000] 18.9714 [2.000] +[kpt 23 -1 2] 20.7503 [2.000] 21.3081 [2.000] 22.2002 [2.000] 22.3828 [2.000] 23.3869 [2.000] +[kpt 23 -1 3] 25.2846 [0.000] 27.3753 [0.000] 28.6232 [0.000] 29.4660 [0.000] 31.8983 [0.000] +[kpt 23 -1 4] 1352.9526 [0.000] 1662.1741 [0.000] 1829.9405 [0.000] 1919.7118 [0.000] 1986.0514 [0.000] @@ -526,10 +526,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 23]: 0.214286 -0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 24]: 0.357143 0.357143 0.125000 [kpt 24 -1 0] -54.8779 [2.000] -54.8191 [2.000] -17.3764 [2.000] -17.1874 [2.000] -17.1072 [2.000] -[kpt 24 -1 1] -16.7813 [2.000] -16.5828 [2.000] -16.5305 [2.000] 17.4406 [2.000] 18.6133 [2.000] -[kpt 24 -1 2] 19.8286 [2.000] 21.5361 [2.000] 22.7540 [2.000] 23.3414 [2.000] 24.4563 [2.000] -[kpt 24 -1 3] 26.9948 [0.000] 27.2635 [0.000] 27.2780 [0.000] 28.4872 [0.000] 33.9566 [0.000] -[kpt 24 -1 4] 1595.6924 [0.000] 1763.0934 [0.000] 1941.4478 [0.000] 2094.9954 [0.000] 2135.6308 [0.000] +[kpt 24 -1 1] -16.7813 [2.000] -16.5828 [2.000] -16.5305 [2.000] 17.4394 [2.000] 18.6130 [2.000] +[kpt 24 -1 2] 19.8281 [2.000] 21.5352 [2.000] 22.7540 [2.000] 23.3410 [2.000] 24.4548 [2.000] +[kpt 24 -1 3] 26.9948 [0.000] 27.2614 [0.000] 27.2780 [0.000] 28.4871 [0.000] 33.9220 [0.000] +[kpt 24 -1 4] 1595.7114 [0.000] 1763.0951 [0.000] 1941.4431 [0.000] 2094.9966 [0.000] 2135.6284 [0.000] @@ -538,10 +538,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 24]: 0.357143 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 25]: 0.357143 0.357143 0.375000 [kpt 25 -1 0] -54.8606 [2.000] -54.8362 [2.000] -17.4421 [2.000] -17.3394 [2.000] -16.8334 [2.000] -[kpt 25 -1 1] -16.7097 [2.000] -16.6306 [2.000] -16.6058 [2.000] 17.5561 [2.000] 18.4282 [2.000] -[kpt 25 -1 2] 20.0204 [2.000] 20.8006 [2.000] 23.8546 [2.000] 24.1323 [2.000] 25.6577 [0.000] -[kpt 25 -1 3] 25.7197 [0.000] 27.3719 [0.000] 27.5638 [0.000] 27.9464 [0.000] 30.8017 [0.000] -[kpt 25 -1 4] 1595.5314 [0.000] 1731.3707 [0.000] 1822.2177 [0.000] 1887.8857 [0.000] 2027.6901 [0.000] +[kpt 25 -1 1] -16.7097 [2.000] -16.6306 [2.000] -16.6058 [2.000] 17.5553 [2.000] 18.4273 [2.000] +[kpt 25 -1 2] 20.0201 [2.000] 20.8004 [2.000] 23.8546 [2.000] 24.1299 [2.000] 25.6519 [0.000] +[kpt 25 -1 3] 25.7197 [0.000] 27.3718 [0.000] 27.5618 [0.000] 27.9464 [0.000] 30.7863 [0.000] +[kpt 25 -1 4] 1595.5236 [0.000] 1731.3876 [0.000] 1822.2187 [0.000] 1887.8969 [0.000] 2027.6820 [0.000] @@ -550,10 +550,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 25]: 0.357143 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 26]: 0.357143 0.500000 0.125000 [kpt 26 -1 0] -54.8532 [2.000] -54.8162 [2.000] -17.4145 [2.000] -17.2489 [2.000] -17.0434 [2.000] -[kpt 26 -1 1] -16.8943 [2.000] -16.6972 [2.000] -16.6332 [2.000] 18.2816 [2.000] 19.0099 [2.000] -[kpt 26 -1 2] 19.6354 [2.000] 21.3404 [2.000] 22.2943 [2.000] 23.9751 [2.000] 24.1675 [2.000] -[kpt 26 -1 3] 27.1539 [0.000] 27.9166 [0.000] 28.3506 [0.000] 30.6414 [0.000] 34.2860 [0.000] -[kpt 26 -1 4] 1360.8671 [0.000] 1642.1581 [0.000] 1761.5435 [0.000] 2015.5837 [0.000] 2136.2862 [0.000] +[kpt 26 -1 1] -16.8943 [2.000] -16.6972 [2.000] -16.6332 [2.000] 18.2807 [2.000] 19.0098 [2.000] +[kpt 26 -1 2] 19.6346 [2.000] 21.3394 [2.000] 22.2940 [2.000] 23.9744 [2.000] 24.1667 [2.000] +[kpt 26 -1 3] 27.1536 [0.000] 27.9165 [0.000] 28.3500 [0.000] 30.6314 [0.000] 34.2503 [0.000] +[kpt 26 -1 4] 1360.8585 [0.000] 1642.1618 [0.000] 1761.5361 [0.000] 2015.5813 [0.000] 2136.2857 [0.000] @@ -562,10 +562,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 26]: 0.357143 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 27]: 0.357143 0.500000 0.375000 [kpt 27 -1 0] -54.8423 [2.000] -54.8270 [2.000] -17.4790 [2.000] -17.4080 [2.000] -16.9211 [2.000] -[kpt 27 -1 1] -16.8068 [2.000] -16.7017 [2.000] -16.5939 [2.000] 18.0295 [2.000] 18.8428 [2.000] -[kpt 27 -1 2] 20.0805 [2.000] 21.1050 [2.000] 22.4504 [2.000] 24.7155 [2.000] 25.4177 [0.000] -[kpt 27 -1 3] 25.8135 [0.000] 27.6210 [0.000] 28.7916 [0.000] 31.5208 [0.000] 34.3322 [0.000] -[kpt 27 -1 4] 1530.2327 [0.000] 1636.4228 [0.000] 1715.0122 [0.000] 1842.1708 [0.000] 1900.8643 [0.000] +[kpt 27 -1 1] -16.8068 [2.000] -16.7017 [2.000] -16.5939 [2.000] 18.0289 [2.000] 18.8420 [2.000] +[kpt 27 -1 2] 20.0804 [2.000] 21.1048 [2.000] 22.4500 [2.000] 24.7147 [2.000] 25.4169 [0.000] +[kpt 27 -1 3] 25.8124 [0.000] 27.6206 [0.000] 28.7916 [0.000] 31.5050 [0.000] 34.3015 [0.000] +[kpt 27 -1 4] 1530.2420 [0.000] 1636.4268 [0.000] 1715.0252 [0.000] 1842.1744 [0.000] 1900.8671 [0.000] @@ -574,10 +574,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 27]: 0.357143 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 28]: 0.357143 -0.357143 0.125000 [kpt 28 -1 0] -54.8306 [2.000] -54.8215 [2.000] -17.3083 [2.000] -17.1800 [2.000] -17.1637 [2.000] -[kpt 28 -1 1] -16.9084 [2.000] -16.8516 [2.000] -16.7679 [2.000] 19.0125 [2.000] 19.9391 [2.000] -[kpt 28 -1 2] 20.1987 [2.000] 21.2803 [2.000] 22.2788 [2.000] 22.7210 [2.000] 24.5324 [2.000] -[kpt 28 -1 3] 27.2986 [0.000] 27.4045 [0.000] 27.8217 [0.000] 31.6749 [0.000] 32.0599 [0.000] -[kpt 28 -1 4] 1400.5080 [0.000] 1636.9910 [0.000] 1836.8987 [0.000] 2002.6381 [0.000] 2194.5481 [0.000] +[kpt 28 -1 1] -16.9084 [2.000] -16.8516 [2.000] -16.7679 [2.000] 19.0124 [2.000] 19.9379 [2.000] +[kpt 28 -1 2] 20.1981 [2.000] 21.2799 [2.000] 22.2787 [2.000] 22.7210 [2.000] 24.5324 [2.000] +[kpt 28 -1 3] 27.2985 [0.000] 27.4045 [0.000] 27.8217 [0.000] 31.6493 [0.000] 32.0292 [0.000] +[kpt 28 -1 4] 1400.5101 [0.000] 1636.9892 [0.000] 1836.8989 [0.000] 2002.6339 [0.000] 2194.5468 [0.000] @@ -586,10 +586,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 28]: 0.357143 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 29]: 0.357143 -0.357143 0.375000 [kpt 29 -1 0] -54.8279 [2.000] -54.8242 [2.000] -17.3722 [2.000] -17.3467 [2.000] -17.1523 [2.000] -[kpt 29 -1 1] -17.0157 [2.000] -16.6486 [2.000] -16.6176 [2.000] 19.2705 [2.000] 19.6834 [2.000] -[kpt 29 -1 2] 20.4159 [2.000] 21.0153 [2.000] 22.5880 [2.000] 22.9670 [2.000] 24.5074 [2.000] -[kpt 29 -1 3] 25.2178 [0.000] 27.6678 [0.000] 27.9770 [0.000] 33.8421 [0.000] 34.5440 [0.000] -[kpt 29 -1 4] 1329.4155 [0.000] 1566.9526 [0.000] 1768.3146 [0.000] 1880.1017 [0.000] 2210.6981 [0.000] +[kpt 29 -1 1] -17.0157 [2.000] -16.6486 [2.000] -16.6176 [2.000] 19.2699 [2.000] 19.6826 [2.000] +[kpt 29 -1 2] 20.4157 [2.000] 21.0153 [2.000] 22.5879 [2.000] 22.9670 [2.000] 24.5074 [2.000] +[kpt 29 -1 3] 25.2177 [0.000] 27.6674 [0.000] 27.9764 [0.000] 33.8111 [0.000] 34.5100 [0.000] +[kpt 29 -1 4] 1329.4091 [0.000] 1566.9547 [0.000] 1768.3167 [0.000] 1880.1029 [0.000] 2210.7073 [0.000] @@ -598,10 +598,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 29]: 0.357143 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 30]: 0.500000 0.500000 0.125000 [kpt 30 -1 0] -54.8531 [2.000] -54.8161 [2.000] -17.5005 [2.000] -17.3083 [2.000] -17.0343 [2.000] -[kpt 30 -1 1] -16.8271 [2.000] -16.6734 [2.000] -16.5610 [2.000] 17.7743 [2.000] 18.1535 [2.000] -[kpt 30 -1 2] 19.4938 [2.000] 21.6851 [2.000] 22.4558 [2.000] 23.9368 [2.000] 26.2087 [0.000] -[kpt 30 -1 3] 28.1355 [0.000] 28.4843 [0.000] 28.7986 [0.000] 32.6792 [0.000] 33.0312 [0.000] -[kpt 30 -1 4] 1453.5283 [0.000] 1630.5491 [0.000] 1855.6881 [0.000] 1926.7759 [0.000] 2025.9633 [0.000] +[kpt 30 -1 1] -16.8271 [2.000] -16.6734 [2.000] -16.5610 [2.000] 17.7737 [2.000] 18.1533 [2.000] +[kpt 30 -1 2] 19.4933 [2.000] 21.6837 [2.000] 22.4558 [2.000] 23.9362 [2.000] 26.2060 [0.000] +[kpt 30 -1 3] 28.1355 [0.000] 28.4842 [0.000] 28.7985 [0.000] 32.6609 [0.000] 33.0050 [0.000] +[kpt 30 -1 4] 1453.5396 [0.000] 1630.5480 [0.000] 1855.7082 [0.000] 1926.7736 [0.000] 2025.9478 [0.000] @@ -610,10 +610,10 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 30]: 0.500000 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 31]: 0.500000 0.500000 0.375000 [kpt 31 -1 0] -54.8423 [2.000] -54.8270 [2.000] -17.5536 [2.000] -17.4746 [2.000] -16.7989 [2.000] -[kpt 31 -1 1] -16.7516 [2.000] -16.6554 [2.000] -16.6412 [2.000] 17.4370 [2.000] 18.1283 [2.000] -[kpt 31 -1 2] 19.8977 [2.000] 20.4396 [2.000] 23.7488 [2.000] 25.6449 [0.000] 26.0556 [0.000] -[kpt 31 -1 3] 28.5097 [0.000] 28.6399 [0.000] 28.6770 [0.000] 33.2937 [0.000] 35.2883 [0.000] -[kpt 31 -1 4] 1203.2072 [0.000] 1507.0950 [0.000] 1833.3074 [0.000] 1902.5179 [0.000] 1974.6459 [0.000] +[kpt 31 -1 1] -16.7516 [2.000] -16.6554 [2.000] -16.6412 [2.000] 17.4366 [2.000] 18.1278 [2.000] +[kpt 31 -1 2] 19.8975 [2.000] 20.4395 [2.000] 23.7487 [2.000] 25.6435 [0.000] 26.0556 [0.000] +[kpt 31 -1 3] 28.5097 [0.000] 28.6398 [0.000] 28.6770 [0.000] 33.2705 [0.000] 35.2533 [0.000] +[kpt 31 -1 4] 1203.2006 [0.000] 1507.1160 [0.000] 1833.3090 [0.000] 1902.5145 [0.000] 1974.6475 [0.000] @@ -643,13 +643,13 @@ Diagonalization using lapack for step=0 count=15 Diagonalization using lapack for step=0 count=16 -FERMI ENERGY = 24.81581084 eV -@@ EIGENVALUE SUM = -4.533010 Ha +FERMI ENERGY = 24.80926266 eV +@@ EIGENVALUE SUM = -4.535315 Ha @@ ION_ION = -139.642908 Ha -@@ ELECTROSTATIC = -20.855365 Ha -@@ VXC = -22.610157 Ha -@@ EXC = -17.322026 Ha -@@ TOTAL ENERGY = -159.743153 Ha +@@ ELECTROSTATIC = -20.855079 Ha +@@ VXC = -22.610100 Ha +@@ EXC = -17.321981 Ha +@@ TOTAL ENERGY = -159.745183 Ha @@ estimated error = **************** Charge density mixing: Linear with a constant of 0.20 WriteRestart: Output file given as /dev/null, no restart data written ... @@ -657,11 +657,11 @@ WriteRestart: Output file given as /dev/null, no restart data written ... KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.071429 0.071429 0.125000 -[kpt 0 0 0] -54.6812 [2.000] -54.5744 [2.000] -17.2936 [2.000] -16.3549 [2.000] -16.3225 [2.000] -[kpt 0 0 1] -16.2307 [2.000] -16.1641 [2.000] -16.1591 [2.000] 14.2496 [2.000] 17.6016 [2.000] -[kpt 0 0 2] 22.2683 [2.000] 22.8472 [2.000] 22.9303 [2.000] 23.2950 [2.000] 23.6963 [2.000] -[kpt 0 0 3] 24.6868 [2.000] 24.7422 [1.999] 26.2221 [0.000] 27.9506 [0.000] 30.3718 [0.000] -[kpt 0 0 4] 65.0056 [0.000] 70.4173 [0.000] 96.8891 [0.000] 105.8649 [0.000] 179.0497 [0.000] +[kpt 0 0 0] -54.6827 [2.000] -54.5761 [2.000] -17.2938 [2.000] -16.3554 [2.000] -16.3236 [2.000] +[kpt 0 0 1] -16.2312 [2.000] -16.1646 [2.000] -16.1596 [2.000] 14.2503 [2.000] 17.6012 [2.000] +[kpt 0 0 2] 22.2671 [2.000] 22.8458 [2.000] 22.9294 [2.000] 23.2928 [2.000] 23.6946 [2.000] +[kpt 0 0 3] 24.6844 [2.000] 24.7408 [1.998] 26.1934 [0.000] 27.9484 [0.000] 30.3341 [0.000] +[kpt 0 0 4] 63.8975 [0.000] 68.3253 [0.000] 95.0593 [0.000] 103.4499 [0.000] 172.9811 [0.000] @@ -669,11 +669,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.071429 0.071429 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.071429 0.071429 0.375000 -[kpt 1 0 0] -54.6563 [2.000] -54.6113 [2.000] -17.0153 [2.000] -16.5671 [2.000] -16.3088 [2.000] -[kpt 1 0 1] -16.2813 [2.000] -16.2345 [2.000] -16.2144 [2.000] 15.5891 [2.000] 17.2059 [2.000] -[kpt 1 0 2] 21.9569 [2.000] 22.0076 [2.000] 22.3992 [2.000] 22.6551 [2.000] 23.0541 [2.000] -[kpt 1 0 3] 23.1799 [2.000] 26.2028 [0.000] 26.2794 [0.000] 27.5271 [0.000] 27.7343 [0.000] -[kpt 1 0 4] 63.1290 [0.000] 77.5975 [0.000] 105.9893 [0.000] 113.2249 [0.000] 180.0648 [0.000] +[kpt 1 0 0] -54.6579 [2.000] -54.6133 [2.000] -17.0158 [2.000] -16.5677 [2.000] -16.3094 [2.000] +[kpt 1 0 1] -16.2824 [2.000] -16.2350 [2.000] -16.2150 [2.000] 15.5901 [2.000] 17.2052 [2.000] +[kpt 1 0 2] 21.9536 [2.000] 22.0029 [2.000] 22.3981 [2.000] 22.6542 [2.000] 23.0528 [2.000] +[kpt 1 0 3] 23.1750 [2.000] 26.2008 [0.000] 26.2773 [0.000] 27.5257 [0.000] 27.7320 [0.000] +[kpt 1 0 4] 61.8711 [0.000] 76.0508 [0.000] 104.4474 [0.000] 111.1693 [0.000] 176.2723 [0.000] @@ -681,11 +681,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.071429 0.071429 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.071429 0.214286 0.125000 -[kpt 2 0 0] -54.6792 [2.000] -54.5881 [2.000] -17.2194 [2.000] -16.5975 [2.000] -16.5231 [2.000] -[kpt 2 0 1] -16.3972 [2.000] -16.2340 [2.000] -16.2241 [2.000] 15.4090 [2.000] 18.6641 [2.000] -[kpt 2 0 2] 21.3435 [2.000] 21.8841 [2.000] 22.8292 [2.000] 23.3714 [2.000] 24.0149 [2.000] -[kpt 2 0 3] 24.3262 [2.000] 25.0373 [0.000] 25.1062 [0.000] 28.2091 [0.000] 32.4540 [0.000] -[kpt 2 0 4] 58.8748 [0.000] 80.5976 [0.000] 90.0898 [0.000] 116.0870 [0.000] 144.4246 [0.000] +[kpt 2 0 0] -54.6811 [2.000] -54.5900 [2.000] -17.2200 [2.000] -16.5984 [2.000] -16.5240 [2.000] +[kpt 2 0 1] -16.3986 [2.000] -16.2348 [2.000] -16.2250 [2.000] 15.4098 [2.000] 18.6633 [2.000] +[kpt 2 0 2] 21.3411 [2.000] 21.8787 [2.000] 22.8277 [2.000] 23.3690 [2.000] 24.0103 [2.000] +[kpt 2 0 3] 24.3240 [2.000] 25.0330 [0.000] 25.1017 [0.000] 28.2074 [0.000] 32.4424 [0.000] +[kpt 2 0 4] 57.8634 [0.000] 78.8417 [0.000] 87.3796 [0.000] 114.6647 [0.000] 142.0245 [0.000] @@ -693,11 +693,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.071429 0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.071429 0.214286 0.375000 -[kpt 3 0 0] -54.6672 [2.000] -54.6287 [2.000] -17.0386 [2.000] -16.7394 [2.000] -16.5020 [2.000] -[kpt 3 0 1] -16.4006 [2.000] -16.3322 [2.000] -16.3016 [2.000] 16.6039 [2.000] 18.2897 [2.000] -[kpt 3 0 2] 20.6885 [2.000] 21.4667 [2.000] 21.9876 [2.000] 22.9732 [2.000] 23.5018 [2.000] -[kpt 3 0 3] 23.9882 [2.000] 26.0528 [0.000] 26.4931 [0.000] 27.4888 [0.000] 28.7079 [0.000] -[kpt 3 0 4] 56.3011 [0.000] 71.4354 [0.000] 103.7683 [0.000] 117.9752 [0.000] 186.5135 [0.000] +[kpt 3 0 0] -54.6693 [2.000] -54.6311 [2.000] -17.0394 [2.000] -16.7404 [2.000] -16.5032 [2.000] +[kpt 3 0 1] -16.4019 [2.000] -16.3335 [2.000] -16.3027 [2.000] 16.6046 [2.000] 18.2883 [2.000] +[kpt 3 0 2] 20.6858 [2.000] 21.4648 [2.000] 21.9857 [2.000] 22.9689 [2.000] 23.5001 [2.000] +[kpt 3 0 3] 23.9860 [2.000] 26.0501 [0.000] 26.4902 [0.000] 27.4870 [0.000] 28.7026 [0.000] +[kpt 3 0 4] 55.5664 [0.000] 69.9914 [0.000] 102.2426 [0.000] 115.2133 [0.000] 183.3545 [0.000] @@ -705,11 +705,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.071429 0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.071429 0.357143 0.125000 -[kpt 4 0 0] -54.6665 [2.000] -54.6076 [2.000] -17.1295 [2.000] -16.9491 [2.000] -16.8585 [2.000] -[kpt 4 0 1] -16.5635 [2.000] -16.3598 [2.000] -16.3297 [2.000] 17.2942 [2.000] 19.0402 [2.000] -[kpt 4 0 2] 20.0064 [2.000] 21.3856 [2.000] 22.5832 [2.000] 23.0261 [2.000] 23.8317 [2.000] -[kpt 4 0 3] 25.8814 [0.000] 26.7996 [0.000] 27.3174 [0.000] 28.5003 [0.000] 33.5326 [0.000] -[kpt 4 0 4] 61.8609 [0.000] 65.2409 [0.000] 84.3593 [0.000] 104.5564 [0.000] 113.5026 [0.000] +[kpt 4 0 0] -54.6689 [2.000] -54.6098 [2.000] -17.1307 [2.000] -16.9502 [2.000] -16.8599 [2.000] +[kpt 4 0 1] -16.5654 [2.000] -16.3610 [2.000] -16.3310 [2.000] 17.2942 [2.000] 19.0396 [2.000] +[kpt 4 0 2] 20.0032 [2.000] 21.3820 [2.000] 22.5803 [2.000] 23.0242 [2.000] 23.8233 [2.000] +[kpt 4 0 3] 25.8769 [0.000] 26.7953 [0.000] 27.3128 [0.000] 28.4984 [0.000] 33.5215 [0.000] +[kpt 4 0 4] 60.4697 [0.000] 64.3275 [0.000] 82.5023 [0.000] 102.8649 [0.000] 111.3234 [0.000] @@ -717,11 +717,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.071429 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.071429 0.357143 0.375000 -[kpt 5 0 0] -54.6644 [2.000] -54.6398 [2.000] -17.1909 [2.000] -17.0807 [2.000] -16.6479 [2.000] -[kpt 5 0 1] -16.5240 [2.000] -16.4436 [2.000] -16.3915 [2.000] 17.6913 [2.000] 18.7254 [2.000] -[kpt 5 0 2] 20.1219 [2.000] 21.0974 [2.000] 22.8148 [2.000] 23.4664 [2.000] 24.1055 [2.000] -[kpt 5 0 3] 25.4085 [0.000] 27.0939 [0.000] 27.5014 [0.000] 28.0480 [0.000] 30.1925 [0.000] -[kpt 5 0 4] 57.6239 [0.000] 68.0876 [0.000] 86.4782 [0.000] 99.9458 [0.000] 120.8298 [0.000] +[kpt 5 0 0] -54.6670 [2.000] -54.6425 [2.000] -17.1924 [2.000] -17.0821 [2.000] -16.6497 [2.000] +[kpt 5 0 1] -16.5256 [2.000] -16.4450 [2.000] -16.3930 [2.000] 17.6912 [2.000] 18.7239 [2.000] +[kpt 5 0 2] 20.1203 [2.000] 21.0951 [2.000] 22.8089 [2.000] 23.4595 [2.000] 24.1001 [2.000] +[kpt 5 0 3] 25.4042 [0.000] 27.0903 [0.000] 27.4970 [0.000] 28.0451 [0.000] 30.1820 [0.000] +[kpt 5 0 4] 56.7718 [0.000] 66.9413 [0.000] 84.9123 [0.000] 97.5977 [0.000] 118.3002 [0.000] @@ -729,11 +729,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.071429 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.071429 0.500000 0.125000 -[kpt 6 0 0] -54.6690 [2.000] -54.6340 [2.000] -17.2909 [2.000] -17.1017 [2.000] -16.8548 [2.000] -[kpt 6 0 1] -16.6583 [2.000] -16.4997 [2.000] -16.4045 [2.000] 17.9505 [2.000] 18.4415 [2.000] -[kpt 6 0 2] 19.5763 [2.000] 21.4593 [2.000] 22.4231 [2.000] 23.9646 [2.000] 24.9341 [0.000] -[kpt 6 0 3] 28.1088 [0.000] 28.4606 [0.000] 28.5058 [0.000] 30.9090 [0.000] 33.7776 [0.000] -[kpt 6 0 4] 46.4703 [0.000] 72.2483 [0.000] 88.6033 [0.000] 109.5209 [0.000] 150.9304 [0.000] +[kpt 6 0 0] -54.6718 [2.000] -54.6367 [2.000] -17.2920 [2.000] -17.1033 [2.000] -16.8564 [2.000] +[kpt 6 0 1] -16.6604 [2.000] -16.5014 [2.000] -16.4059 [2.000] 17.9504 [2.000] 18.4411 [2.000] +[kpt 6 0 2] 19.5747 [2.000] 21.4551 [2.000] 22.4223 [2.000] 23.9602 [2.000] 24.9173 [0.000] +[kpt 6 0 3] 28.1058 [0.000] 28.4578 [0.000] 28.5027 [0.000] 30.9015 [0.000] 33.7592 [0.000] +[kpt 6 0 4] 46.3240 [0.000] 70.7642 [0.000] 86.1898 [0.000] 107.9401 [0.000] 148.1251 [0.000] @@ -741,11 +741,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.071429 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.071429 0.500000 0.375000 -[kpt 7 0 0] -54.6720 [2.000] -54.6586 [2.000] -17.3523 [2.000] -17.2771 [2.000] -16.6733 [2.000] -[kpt 7 0 1] -16.5608 [2.000] -16.5346 [2.000] -16.4428 [2.000] 17.6423 [2.000] 18.3663 [2.000] -[kpt 7 0 2] 19.9842 [2.000] 20.6473 [2.000] 23.2794 [2.000] 25.4889 [0.000] 25.7174 [0.000] -[kpt 7 0 3] 27.1343 [0.000] 28.2360 [0.000] 28.7886 [0.000] 30.9520 [0.000] 34.9027 [0.000] -[kpt 7 0 4] 37.8013 [0.000] 70.7079 [0.000] 82.8021 [0.000] 109.1728 [0.000] 122.7287 [0.000] +[kpt 7 0 0] -54.6748 [2.000] -54.6614 [2.000] -17.3531 [2.000] -17.2786 [2.000] -16.6752 [2.000] +[kpt 7 0 1] -16.5627 [2.000] -16.5363 [2.000] -16.4446 [2.000] 17.6427 [2.000] 18.3655 [2.000] +[kpt 7 0 2] 19.9831 [2.000] 20.6460 [2.000] 23.2760 [2.000] 25.4787 [0.000] 25.7105 [0.000] +[kpt 7 0 3] 27.1138 [0.000] 28.2324 [0.000] 28.7865 [0.000] 30.9215 [0.000] 34.8859 [0.000] +[kpt 7 0 4] 37.6148 [0.000] 69.5130 [0.000] 81.1244 [0.000] 107.3457 [0.000] 120.3623 [0.000] @@ -753,11 +753,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.071429 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.071429 -0.357143 0.125000 -[kpt 8 0 0] -54.5989 [2.000] -54.5557 [2.000] -17.1629 [2.000] -16.9827 [2.000] -16.8396 [2.000] -[kpt 8 0 1] -16.5709 [2.000] -16.3842 [2.000] -16.3206 [2.000] 17.8198 [2.000] 18.6885 [2.000] -[kpt 8 0 2] 19.6679 [2.000] 21.4080 [2.000] 22.6325 [2.000] 23.6355 [2.000] 24.2528 [2.000] -[kpt 8 0 3] 27.2423 [0.000] 27.8721 [0.000] 28.2335 [0.000] 29.1654 [0.000] 34.4094 [0.000] -[kpt 8 0 4] 60.3129 [0.000] 80.2904 [0.000] 95.4682 [0.000] 113.0378 [0.000] 142.0285 [0.000] +[kpt 8 0 0] -54.6006 [2.000] -54.5574 [2.000] -17.1634 [2.000] -16.9833 [2.000] -16.8402 [2.000] +[kpt 8 0 1] -16.5721 [2.000] -16.3850 [2.000] -16.3212 [2.000] 17.8191 [2.000] 18.6878 [2.000] +[kpt 8 0 2] 19.6659 [2.000] 21.4020 [2.000] 22.6305 [2.000] 23.6314 [2.000] 24.2373 [2.000] +[kpt 8 0 3] 27.2383 [0.000] 27.8681 [0.000] 28.2297 [0.000] 29.1593 [0.000] 34.3981 [0.000] +[kpt 8 0 4] 59.1710 [0.000] 78.9466 [0.000] 93.0672 [0.000] 110.7513 [0.000] 137.1892 [0.000] @@ -765,11 +765,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.071429 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.071429 -0.357143 0.375000 -[kpt 9 0 0] -54.6005 [2.000] -54.5833 [2.000] -17.2407 [2.000] -17.1595 [2.000] -16.6101 [2.000] -[kpt 9 0 1] -16.5029 [2.000] -16.4429 [2.000] -16.3676 [2.000] 17.7138 [2.000] 18.5072 [2.000] -[kpt 9 0 2] 20.0369 [2.000] 20.8295 [2.000] 23.3505 [2.000] 24.6392 [2.000] 25.4405 [0.000] -[kpt 9 0 3] 25.8921 [0.000] 27.5872 [0.000] 28.6104 [0.000] 29.0390 [0.000] 32.0158 [0.000] -[kpt 9 0 4] 51.0406 [0.000] 73.7304 [0.000] 90.6718 [0.000] 117.4820 [0.000] 151.3752 [0.000] +[kpt 9 0 0] -54.6024 [2.000] -54.5853 [2.000] -17.2413 [2.000] -17.1601 [2.000] -16.6112 [2.000] +[kpt 9 0 1] -16.5040 [2.000] -16.4438 [2.000] -16.3684 [2.000] 17.7137 [2.000] 18.5059 [2.000] +[kpt 9 0 2] 20.0354 [2.000] 20.8278 [2.000] 23.3468 [2.000] 24.6323 [2.000] 25.4236 [0.000] +[kpt 9 0 3] 25.8866 [0.000] 27.5843 [0.000] 28.6074 [0.000] 29.0296 [0.000] 31.9984 [0.000] +[kpt 9 0 4] 50.5170 [0.000] 72.5528 [0.000] 88.7864 [0.000] 115.3280 [0.000] 148.5554 [0.000] @@ -777,11 +777,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.071429 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.071429 -0.214286 0.125000 -[kpt 10 0 0] -54.6742 [2.000] -54.5977 [2.000] -17.1620 [2.000] -16.7885 [2.000] -16.6968 [2.000] -[kpt 10 0 1] -16.4842 [2.000] -16.2938 [2.000] -16.2765 [2.000] 16.3731 [2.000] 19.1721 [2.000] -[kpt 10 0 2] 20.7906 [2.000] 21.1897 [2.000] 22.3580 [2.000] 23.1684 [2.000] 24.0610 [2.000] -[kpt 10 0 3] 24.9351 [0.000] 25.5747 [0.000] 26.0868 [0.000] 28.3457 [0.000] 32.9752 [0.000] -[kpt 10 0 4] 58.3233 [0.000] 75.1676 [0.000] 91.5944 [0.000] 110.3762 [0.000] 145.2015 [0.000] +[kpt 10 0 0] -54.6764 [2.000] -54.5998 [2.000] -17.1629 [2.000] -16.7897 [2.000] -16.6981 [2.000] +[kpt 10 0 1] -16.4856 [2.000] -16.2949 [2.000] -16.2776 [2.000] 16.3737 [2.000] 19.1709 [2.000] +[kpt 10 0 2] 20.7864 [2.000] 21.1857 [2.000] 22.3565 [2.000] 23.1663 [2.000] 24.0550 [2.000] +[kpt 10 0 3] 24.9323 [0.000] 25.5700 [0.000] 26.0825 [0.000] 28.3439 [0.000] 32.9642 [0.000] +[kpt 10 0 4] 57.4223 [0.000] 73.3663 [0.000] 89.2431 [0.000] 108.7841 [0.000] 142.9703 [0.000] @@ -789,11 +789,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.071429 -0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.071429 -0.214286 0.375000 -[kpt 11 0 0] -54.6672 [2.000] -54.6350 [2.000] -17.0939 [2.000] -16.9073 [2.000] -16.6006 [2.000] -[kpt 11 0 1] -16.4668 [2.000] -16.3891 [2.000] -16.3517 [2.000] 17.2920 [2.000] 18.7982 [2.000] -[kpt 11 0 2] 20.2787 [2.000] 21.2713 [2.000] 21.9741 [2.000] 22.9388 [2.000] 23.8545 [2.000] -[kpt 11 0 3] 24.7549 [1.996] 26.4455 [0.000] 26.7924 [0.000] 27.5773 [0.000] 29.3811 [0.000] -[kpt 11 0 4] 59.2007 [0.000] 72.1792 [0.000] 97.7197 [0.000] 125.4229 [0.000] 174.6820 [0.000] +[kpt 11 0 0] -54.6697 [2.000] -54.6377 [2.000] -17.0953 [2.000] -16.9086 [2.000] -16.6022 [2.000] +[kpt 11 0 1] -16.4684 [2.000] -16.3904 [2.000] -16.3530 [2.000] 17.2924 [2.000] 18.7961 [2.000] +[kpt 11 0 2] 20.2770 [2.000] 21.2685 [2.000] 21.9718 [2.000] 22.9348 [2.000] 23.8522 [2.000] +[kpt 11 0 3] 24.7512 [1.994] 26.4413 [0.000] 26.7892 [0.000] 27.5750 [0.000] 29.3730 [0.000] +[kpt 11 0 4] 58.4717 [0.000] 70.8776 [0.000] 96.0288 [0.000] 122.7093 [0.000] 171.1677 [0.000] @@ -801,11 +801,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.071429 -0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.071429 -0.071429 0.125000 -[kpt 12 0 0] -54.7394 [2.000] -54.6382 [2.000] -17.3177 [2.000] -16.4870 [2.000] -16.4263 [2.000] -[kpt 12 0 1] -16.3569 [2.000] -16.2372 [2.000] -16.2348 [2.000] 14.6627 [2.000] 17.9930 [2.000] -[kpt 12 0 2] 21.8540 [2.000] 22.7782 [2.000] 23.0225 [2.000] 23.1999 [2.000] 23.9923 [2.000] -[kpt 12 0 3] 24.1422 [2.000] 24.5910 [2.000] 25.3124 [0.000] 28.0390 [0.000] 31.3640 [0.000] -[kpt 12 0 4] 52.4539 [0.000] 69.9665 [0.000] 76.6046 [0.000] 102.9637 [0.000] 115.8349 [0.000] +[kpt 12 0 0] -54.7419 [2.000] -54.6408 [2.000] -17.3189 [2.000] -16.4891 [2.000] -16.4278 [2.000] +[kpt 12 0 1] -16.3584 [2.000] -16.2387 [2.000] -16.2362 [2.000] 14.6636 [2.000] 17.9926 [2.000] +[kpt 12 0 2] 21.8520 [2.000] 22.7738 [2.000] 23.0212 [2.000] 23.1988 [2.000] 23.9903 [2.000] +[kpt 12 0 3] 24.1342 [2.000] 24.5890 [2.000] 25.2964 [0.000] 28.0369 [0.000] 31.3367 [0.000] +[kpt 12 0 4] 51.3182 [0.000] 68.8118 [0.000] 74.8173 [0.000] 101.7041 [0.000] 113.4667 [0.000] @@ -813,11 +813,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.071429 -0.071429 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.071429 -0.071429 0.375000 -[kpt 13 0 0] -54.7158 [2.000] -54.6731 [2.000] -17.0661 [2.000] -16.6660 [2.000] -16.4270 [2.000] -[kpt 13 0 1] -16.3721 [2.000] -16.3229 [2.000] -16.2933 [2.000] 15.9637 [2.000] 17.6108 [2.000] -[kpt 13 0 2] 21.3644 [2.000] 21.7665 [2.000] 22.1955 [2.000] 22.9480 [2.000] 23.1958 [2.000] -[kpt 13 0 3] 23.3671 [2.000] 26.0884 [0.000] 26.3032 [0.000] 27.4891 [0.000] 28.0882 [0.000] -[kpt 13 0 4] 51.0757 [0.000] 73.1997 [0.000] 84.1601 [0.000] 98.8884 [0.000] 124.6213 [0.000] +[kpt 13 0 0] -54.7184 [2.000] -54.6761 [2.000] -17.0676 [2.000] -16.6676 [2.000] -16.4291 [2.000] +[kpt 13 0 1] -16.3737 [2.000] -16.3243 [2.000] -16.2948 [2.000] 15.9648 [2.000] 17.6098 [2.000] +[kpt 13 0 2] 21.3597 [2.000] 21.7647 [2.000] 22.1937 [2.000] 22.9469 [2.000] 23.1907 [2.000] +[kpt 13 0 3] 23.3657 [2.000] 26.0858 [0.000] 26.3007 [0.000] 27.4873 [0.000] 28.0835 [0.000] +[kpt 13 0 4] 50.2107 [0.000] 71.4117 [0.000] 82.7562 [0.000] 96.9862 [0.000] 122.2771 [0.000] @@ -825,11 +825,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.071429 -0.071429 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.214286 0.214286 0.125000 -[kpt 14 0 0] -54.7297 [2.000] -54.6439 [2.000] -17.2411 [2.000] -16.7289 [2.000] -16.6106 [2.000] -[kpt 14 0 1] -16.4846 [2.000] -16.2948 [2.000] -16.2792 [2.000] 15.7441 [2.000] 18.8271 [2.000] -[kpt 14 0 2] 21.3713 [2.000] 21.4724 [2.000] 22.5142 [2.000] 23.4752 [2.000] 24.0932 [2.000] -[kpt 14 0 3] 24.6555 [2.000] 25.0034 [0.000] 25.1525 [0.000] 28.3045 [0.000] 32.6364 [0.000] -[kpt 14 0 4] 56.2162 [0.000] 80.2124 [0.000] 111.7951 [0.000] 124.7965 [0.000] 147.9563 [0.000] +[kpt 14 0 0] -54.7325 [2.000] -54.6466 [2.000] -17.2425 [2.000] -16.7305 [2.000] -16.6120 [2.000] +[kpt 14 0 1] -16.4869 [2.000] -16.2966 [2.000] -16.2809 [2.000] 15.7451 [2.000] 18.8262 [2.000] +[kpt 14 0 2] 21.3682 [2.000] 21.4682 [2.000] 22.5127 [2.000] 23.4739 [2.000] 24.0864 [2.000] +[kpt 14 0 3] 24.6519 [2.000] 24.9993 [0.000] 25.1490 [0.000] 28.3023 [0.000] 32.6248 [0.000] +[kpt 14 0 4] 55.3305 [0.000] 78.6785 [0.000] 109.6940 [0.000] 122.8193 [0.000] 144.5351 [0.000] @@ -837,11 +837,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.214286 0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.214286 0.214286 0.375000 -[kpt 15 0 0] -54.7108 [2.000] -54.6746 [2.000] -17.0932 [2.000] -16.8378 [2.000] -16.5876 [2.000] -[kpt 15 0 1] -16.4321 [2.000] -16.4132 [2.000] -16.3479 [2.000] 16.8467 [2.000] 18.4708 [2.000] -[kpt 15 0 2] 20.5006 [2.000] 21.3881 [2.000] 22.0317 [2.000] 23.0721 [2.000] 23.5932 [2.000] -[kpt 15 0 3] 24.2361 [2.000] 26.0739 [0.000] 26.5176 [0.000] 27.5149 [0.000] 28.8965 [0.000] -[kpt 15 0 4] 62.4028 [0.000] 71.0061 [0.000] 96.7385 [0.000] 121.7158 [0.000] 132.0418 [0.000] +[kpt 15 0 0] -54.7137 [2.000] -54.6777 [2.000] -17.0949 [2.000] -16.8394 [2.000] -16.5893 [2.000] +[kpt 15 0 1] -16.4344 [2.000] -16.4151 [2.000] -16.3498 [2.000] 16.8476 [2.000] 18.4691 [2.000] +[kpt 15 0 2] 20.4982 [2.000] 21.3864 [2.000] 22.0298 [2.000] 23.0677 [2.000] 23.5914 [2.000] +[kpt 15 0 3] 24.2329 [2.000] 26.0707 [0.000] 26.5139 [0.000] 27.5128 [0.000] 28.8900 [0.000] +[kpt 15 0 4] 61.1981 [0.000] 69.8331 [0.000] 94.8497 [0.000] 119.4019 [0.000] 127.5864 [0.000] @@ -849,11 +849,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.214286 0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.214286 0.357143 0.125000 -[kpt 16 0 0] -54.6220 [2.000] -54.5593 [2.000] -17.0768 [2.000] -16.8617 [2.000] -16.7863 [2.000] -[kpt 16 0 1] -16.5219 [2.000] -16.3391 [2.000] -16.2915 [2.000] 17.2578 [2.000] 19.6966 [2.000] -[kpt 16 0 2] 20.1429 [2.000] 20.8254 [2.000] 22.3123 [2.000] 22.8249 [2.000] 23.8473 [2.000] -[kpt 16 0 3] 25.1435 [0.000] 26.8523 [0.000] 27.3120 [0.000] 28.3891 [0.000] 33.4802 [0.000] -[kpt 16 0 4] 65.5842 [0.000] 87.4968 [0.000] 100.8840 [0.000] 111.4734 [0.000] 139.4811 [0.000] +[kpt 16 0 0] -54.6237 [2.000] -54.5609 [2.000] -17.0773 [2.000] -16.8625 [2.000] -16.7871 [2.000] +[kpt 16 0 1] -16.5231 [2.000] -16.3398 [2.000] -16.2922 [2.000] 17.2579 [2.000] 19.6950 [2.000] +[kpt 16 0 2] 20.1395 [2.000] 20.8225 [2.000] 22.3100 [2.000] 22.8230 [2.000] 23.8412 [2.000] +[kpt 16 0 3] 25.1407 [0.000] 26.8462 [0.000] 27.3070 [0.000] 28.3869 [0.000] 33.4713 [0.000] +[kpt 16 0 4] 64.4355 [0.000] 85.9524 [0.000] 97.6711 [0.000] 109.2452 [0.000] 133.7661 [0.000] @@ -861,11 +861,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.214286 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.214286 0.357143 0.375000 -[kpt 17 0 0] -54.6188 [2.000] -54.5924 [2.000] -17.1067 [2.000] -16.9891 [2.000] -16.5948 [2.000] -[kpt 17 0 1] -16.5326 [2.000] -16.4074 [2.000] -16.3386 [2.000] 17.8797 [2.000] 19.0416 [2.000] -[kpt 17 0 2] 20.3921 [2.000] 21.2003 [2.000] 21.9318 [2.000] 22.6128 [2.000] 23.7259 [2.000] -[kpt 17 0 3] 25.2040 [0.000] 27.0998 [0.000] 27.5854 [0.000] 28.1454 [0.000] 30.1590 [0.000] -[kpt 17 0 4] 61.6452 [0.000] 73.6559 [0.000] 97.3684 [0.000] 111.2110 [0.000] 176.8937 [0.000] +[kpt 17 0 0] -54.6208 [2.000] -54.5945 [2.000] -17.1074 [2.000] -16.9899 [2.000] -16.5958 [2.000] +[kpt 17 0 1] -16.5339 [2.000] -16.4084 [2.000] -16.3395 [2.000] 17.8792 [2.000] 19.0399 [2.000] +[kpt 17 0 2] 20.3898 [2.000] 21.1974 [2.000] 21.9289 [2.000] 22.6093 [2.000] 23.7232 [2.000] +[kpt 17 0 3] 25.1988 [0.000] 27.0962 [0.000] 27.5805 [0.000] 28.1421 [0.000] 30.1493 [0.000] +[kpt 17 0 4] 60.4212 [0.000] 72.2517 [0.000] 95.6770 [0.000] 109.5351 [0.000] 173.4835 [0.000] @@ -873,11 +873,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.214286 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 18]: 0.214286 0.500000 0.125000 -[kpt 18 0 0] -54.6207 [2.000] -54.5911 [2.000] -17.1071 [2.000] -17.0301 [2.000] -16.7962 [2.000] -[kpt 18 0 1] -16.7292 [2.000] -16.5350 [2.000] -16.4376 [2.000] 18.8591 [2.000] 19.4021 [2.000] -[kpt 18 0 2] 19.9689 [2.000] 20.8183 [2.000] 22.2366 [2.000] 23.0366 [2.000] 23.7013 [2.000] -[kpt 18 0 3] 26.3181 [0.000] 27.7299 [0.000] 28.4488 [0.000] 30.5045 [0.000] 34.0730 [0.000] -[kpt 18 0 4] 50.1050 [0.000] 77.1288 [0.000] 90.2029 [0.000] 110.9764 [0.000] 149.5861 [0.000] +[kpt 18 0 0] -54.6230 [2.000] -54.5931 [2.000] -17.1082 [2.000] -17.0310 [2.000] -16.7976 [2.000] +[kpt 18 0 1] -16.7308 [2.000] -16.5361 [2.000] -16.4388 [2.000] 18.8581 [2.000] 19.4000 [2.000] +[kpt 18 0 2] 19.9670 [2.000] 20.8141 [2.000] 22.2329 [2.000] 23.0309 [2.000] 23.6977 [2.000] +[kpt 18 0 3] 26.3146 [0.000] 27.7269 [0.000] 28.4447 [0.000] 30.4983 [0.000] 34.0524 [0.000] +[kpt 18 0 4] 49.5438 [0.000] 75.7001 [0.000] 87.2775 [0.000] 109.4183 [0.000] 147.2435 [0.000] @@ -885,11 +885,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 18]: 0.214286 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 19]: 0.214286 0.500000 0.375000 -[kpt 19 0 0] -54.6302 [2.000] -54.6185 [2.000] -17.2032 [2.000] -17.1634 [2.000] -16.7772 [2.000] -[kpt 19 0 1] -16.6854 [2.000] -16.4911 [2.000] -16.3891 [2.000] 18.6694 [2.000] 19.1287 [2.000] -[kpt 19 0 2] 20.5302 [2.000] 21.6487 [2.000] 21.8782 [2.000] 22.8848 [2.000] 23.9317 [2.000] -[kpt 19 0 3] 25.2162 [0.000] 27.6160 [0.000] 28.9641 [0.000] 31.1660 [0.000] 33.9723 [0.000] -[kpt 19 0 4] 48.1624 [0.000] 74.7165 [0.000] 96.4161 [0.000] 114.0582 [0.000] 185.3577 [0.000] +[kpt 19 0 0] -54.6326 [2.000] -54.6209 [2.000] -17.2045 [2.000] -17.1642 [2.000] -16.7792 [2.000] +[kpt 19 0 1] -16.6868 [2.000] -16.4926 [2.000] -16.3905 [2.000] 18.6691 [2.000] 19.1270 [2.000] +[kpt 19 0 2] 20.5282 [2.000] 21.6457 [2.000] 21.8730 [2.000] 22.8781 [2.000] 23.9269 [2.000] +[kpt 19 0 3] 25.2125 [0.000] 27.6121 [0.000] 28.9625 [0.000] 31.1559 [0.000] 33.9632 [0.000] +[kpt 19 0 4] 47.7861 [0.000] 73.4525 [0.000] 94.8215 [0.000] 111.6650 [0.000] 181.8606 [0.000] @@ -897,11 +897,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 19]: 0.214286 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 20]: 0.214286 -0.357143 0.125000 -[kpt 20 0 0] -54.6496 [2.000] -54.6295 [2.000] -17.1835 [2.000] -17.0312 [2.000] -16.8824 [2.000] -[kpt 20 0 1] -16.7233 [2.000] -16.6208 [2.000] -16.5196 [2.000] 18.7816 [2.000] 19.6846 [2.000] -[kpt 20 0 2] 19.7713 [2.000] 21.0419 [2.000] 22.1028 [2.000] 23.1930 [2.000] 24.2561 [2.000] -[kpt 20 0 3] 27.2047 [0.000] 27.6420 [0.000] 28.3366 [0.000] 31.4793 [0.000] 32.7310 [0.000] -[kpt 20 0 4] 44.2740 [0.000] 57.4698 [0.000] 82.0932 [0.000] 93.4725 [0.000] 118.0314 [0.000] +[kpt 20 0 0] -54.6523 [2.000] -54.6323 [2.000] -17.1842 [2.000] -17.0327 [2.000] -16.8844 [2.000] +[kpt 20 0 1] -16.7249 [2.000] -16.6226 [2.000] -16.5213 [2.000] 18.7810 [2.000] 19.6833 [2.000] +[kpt 20 0 2] 19.7688 [2.000] 21.0355 [2.000] 22.1003 [2.000] 23.1855 [2.000] 24.2508 [2.000] +[kpt 20 0 3] 27.2010 [0.000] 27.6388 [0.000] 28.3340 [0.000] 31.4764 [0.000] 32.7167 [0.000] +[kpt 20 0 4] 43.9320 [0.000] 56.6000 [0.000] 80.4799 [0.000] 91.5692 [0.000] 116.0101 [0.000] @@ -909,11 +909,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 20]: 0.214286 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 21]: 0.214286 -0.357143 0.375000 -[kpt 21 0 0] -54.6613 [2.000] -54.6537 [2.000] -17.2548 [2.000] -17.2022 [2.000] -16.8704 [2.000] -[kpt 21 0 1] -16.7500 [2.000] -16.5059 [2.000] -16.4317 [2.000] 18.6270 [2.000] 19.3866 [2.000] -[kpt 21 0 2] 20.3847 [2.000] 21.2847 [2.000] 21.8066 [2.000] 23.3311 [2.000] 24.8267 [0.505] -[kpt 21 0 3] 25.4505 [0.000] 27.7029 [0.000] 28.5460 [0.000] 32.8429 [0.000] 34.9315 [0.000] -[kpt 21 0 4] 41.6531 [0.000] 63.6287 [0.000] 74.4507 [0.000] 96.9000 [0.000] 121.6145 [0.000] +[kpt 21 0 0] -54.6642 [2.000] -54.6567 [2.000] -17.2556 [2.000] -17.2036 [2.000] -16.8729 [2.000] +[kpt 21 0 1] -16.7521 [2.000] -16.5078 [2.000] -16.4338 [2.000] 18.6268 [2.000] 19.3842 [2.000] +[kpt 21 0 2] 20.3817 [2.000] 21.2823 [2.000] 21.8026 [2.000] 23.3176 [2.000] 24.8201 [0.507] +[kpt 21 0 3] 25.4463 [0.000] 27.6995 [0.000] 28.5434 [0.000] 32.8344 [0.000] 34.9249 [0.000] +[kpt 21 0 4] 41.3625 [0.000] 62.7110 [0.000] 72.7326 [0.000] 94.9871 [0.000] 118.8845 [0.000] @@ -921,11 +921,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 21]: 0.214286 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 22]: 0.214286 -0.214286 0.125000 -[kpt 22 0 0] -54.7018 [2.000] -54.6559 [2.000] -17.1155 [2.000] -17.0546 [2.000] -16.8841 [2.000] -[kpt 22 0 1] -16.6991 [2.000] -16.5150 [2.000] -16.4270 [2.000] 18.2453 [2.000] 19.5384 [2.000] -[kpt 22 0 2] 20.2786 [2.000] 20.4325 [2.000] 22.2075 [2.000] 22.9866 [2.000] 23.4097 [2.000] -[kpt 22 0 3] 25.5750 [0.000] 27.7480 [0.000] 27.9527 [0.000] 29.2005 [0.000] 34.0603 [0.000] -[kpt 22 0 4] 53.8847 [0.000] 78.5181 [0.000] 103.3400 [0.000] 106.9458 [0.000] 159.1042 [0.000] +[kpt 22 0 0] -54.7050 [2.000] -54.6589 [2.000] -17.1179 [2.000] -17.0564 [2.000] -16.8861 [2.000] +[kpt 22 0 1] -16.7013 [2.000] -16.5172 [2.000] -16.4291 [2.000] 18.2447 [2.000] 19.5369 [2.000] +[kpt 22 0 2] 20.2759 [2.000] 20.4298 [2.000] 22.2051 [2.000] 22.9843 [2.000] 23.4045 [2.000] +[kpt 22 0 3] 25.5719 [0.000] 27.7444 [0.000] 27.9482 [0.000] 29.1941 [0.000] 34.0493 [0.000] +[kpt 22 0 4] 53.2847 [0.000] 77.1756 [0.000] 100.6719 [0.000] 105.2485 [0.000] 156.3238 [0.000] @@ -933,11 +933,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 22]: 0.214286 -0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 23]: 0.214286 -0.214286 0.375000 -[kpt 23 0 0] -54.6952 [2.000] -54.6763 [2.000] -17.2141 [2.000] -17.1538 [2.000] -16.7238 [2.000] -[kpt 23 0 1] -16.6862 [2.000] -16.5340 [2.000] -16.4210 [2.000] 18.4435 [2.000] 18.9973 [2.000] -[kpt 23 0 2] 20.7323 [2.000] 21.2473 [2.000] 22.1858 [2.000] 22.2735 [2.000] 23.4135 [2.000] -[kpt 23 0 3] 25.2229 [0.000] 27.3734 [0.000] 28.6879 [0.000] 29.4155 [0.000] 31.7081 [0.000] -[kpt 23 0 4] 61.9724 [0.000] 68.6279 [0.000] 77.2618 [0.000] 96.9432 [0.000] 131.4506 [0.000] +[kpt 23 0 0] -54.6985 [2.000] -54.6797 [2.000] -17.2168 [2.000] -17.1556 [2.000] -16.7263 [2.000] +[kpt 23 0 1] -16.6884 [2.000] -16.5363 [2.000] -16.4232 [2.000] 18.4425 [2.000] 18.9961 [2.000] +[kpt 23 0 2] 20.7298 [2.000] 21.2419 [2.000] 22.1831 [2.000] 22.2679 [2.000] 23.4110 [2.000] +[kpt 23 0 3] 25.2171 [0.000] 27.3692 [0.000] 28.6845 [0.000] 29.4072 [0.000] 31.6899 [0.000] +[kpt 23 0 4] 60.8737 [0.000] 67.6316 [0.000] 75.2109 [0.000] 94.9961 [0.000] 128.8186 [0.000] @@ -945,11 +945,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 23]: 0.214286 -0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 24]: 0.357143 0.357143 0.125000 -[kpt 24 0 0] -54.5999 [2.000] -54.5477 [2.000] -17.1225 [2.000] -16.9366 [2.000] -16.8518 [2.000] -[kpt 24 0 1] -16.5228 [2.000] -16.3351 [2.000] -16.2758 [2.000] 17.4601 [2.000] 18.6834 [2.000] -[kpt 24 0 2] 19.8205 [2.000] 21.5047 [2.000] 22.8428 [2.000] 23.3345 [2.000] 24.2549 [2.000] -[kpt 24 0 3] 27.0520 [0.000] 27.2702 [0.000] 27.3308 [0.000] 28.6192 [0.000] 33.9005 [0.000] -[kpt 24 0 4] 66.1754 [0.000] 85.7054 [0.000] 96.6935 [0.000] 107.8310 [0.000] 139.8311 [0.000] +[kpt 24 0 0] -54.6015 [2.000] -54.5492 [2.000] -17.1229 [2.000] -16.9370 [2.000] -16.8523 [2.000] +[kpt 24 0 1] -16.5240 [2.000] -16.3357 [2.000] -16.2762 [2.000] 17.4600 [2.000] 18.6825 [2.000] +[kpt 24 0 2] 19.8183 [2.000] 21.5002 [2.000] 22.8419 [2.000] 23.3308 [2.000] 24.2431 [2.000] +[kpt 24 0 3] 27.0475 [0.000] 27.2651 [0.000] 27.3260 [0.000] 28.6177 [0.000] 33.8886 [0.000] +[kpt 24 0 4] 64.9948 [0.000] 84.0146 [0.000] 94.3262 [0.000] 105.4104 [0.000] 134.1889 [0.000] @@ -957,11 +957,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 24]: 0.357143 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 25]: 0.357143 0.357143 0.375000 -[kpt 25 0 0] -54.5905 [2.000] -54.5690 [2.000] -17.1954 [2.000] -17.0977 [2.000] -16.5866 [2.000] -[kpt 25 0 1] -16.4579 [2.000] -16.3868 [2.000] -16.3567 [2.000] 17.5882 [2.000] 18.4657 [2.000] -[kpt 25 0 2] 20.0636 [2.000] 20.8514 [2.000] 23.9209 [2.000] 23.9842 [2.000] 25.1555 [0.000] -[kpt 25 0 3] 25.7367 [0.000] 27.4356 [0.000] 27.5913 [0.000] 28.0556 [0.000] 30.6145 [0.000] -[kpt 25 0 4] 54.1579 [0.000] 71.9062 [0.000] 97.2353 [0.000] 111.4515 [0.000] 172.6758 [0.000] +[kpt 25 0 0] -54.5922 [2.000] -54.5708 [2.000] -17.1959 [2.000] -17.0981 [2.000] -16.5873 [2.000] +[kpt 25 0 1] -16.4590 [2.000] -16.3875 [2.000] -16.3573 [2.000] 17.5880 [2.000] 18.4645 [2.000] +[kpt 25 0 2] 20.0620 [2.000] 20.8499 [2.000] 23.9191 [2.000] 23.9779 [2.000] 25.1361 [0.000] +[kpt 25 0 3] 25.7321 [0.000] 27.4321 [0.000] 27.5869 [0.000] 28.0536 [0.000] 30.6021 [0.000] +[kpt 25 0 4] 53.3124 [0.000] 70.4878 [0.000] 95.4419 [0.000] 110.1042 [0.000] 169.3187 [0.000] @@ -969,11 +969,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 25]: 0.357143 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 26]: 0.357143 0.500000 0.125000 -[kpt 26 0 0] -54.6041 [2.000] -54.5720 [2.000] -17.1799 [2.000] -17.0129 [2.000] -16.8091 [2.000] -[kpt 26 0 1] -16.6573 [2.000] -16.4675 [2.000] -16.4039 [2.000] 18.3229 [2.000] 19.0519 [2.000] -[kpt 26 0 2] 19.6499 [2.000] 21.2687 [2.000] 22.3126 [2.000] 23.8479 [2.000] 23.9982 [2.000] -[kpt 26 0 3] 27.1948 [0.000] 27.9834 [0.000] 28.4364 [0.000] 30.5852 [0.000] 34.1425 [0.000] -[kpt 26 0 4] 48.2427 [0.000] 77.6512 [0.000] 89.0594 [0.000] 108.8031 [0.000] 148.0042 [0.000] +[kpt 26 0 0] -54.6060 [2.000] -54.5739 [2.000] -17.1805 [2.000] -17.0136 [2.000] -16.8100 [2.000] +[kpt 26 0 1] -16.6588 [2.000] -16.4685 [2.000] -16.4047 [2.000] 18.3221 [2.000] 19.0511 [2.000] +[kpt 26 0 2] 19.6482 [2.000] 21.2639 [2.000] 22.3100 [2.000] 23.8391 [2.000] 23.9937 [2.000] +[kpt 26 0 3] 27.1907 [0.000] 27.9803 [0.000] 28.4328 [0.000] 30.5783 [0.000] 34.1223 [0.000] +[kpt 26 0 4] 47.7878 [0.000] 76.1448 [0.000] 86.1678 [0.000] 107.3433 [0.000] 145.6039 [0.000] @@ -981,11 +981,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 26]: 0.357143 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 27]: 0.357143 0.500000 0.375000 -[kpt 27 0 0] -54.6105 [2.000] -54.5982 [2.000] -17.2531 [2.000] -17.1857 [2.000] -16.7010 [2.000] -[kpt 27 0 1] -16.5864 [2.000] -16.4821 [2.000] -16.3784 [2.000] 18.0757 [2.000] 18.8667 [2.000] -[kpt 27 0 2] 20.1226 [2.000] 21.1286 [2.000] 22.4327 [2.000] 24.5116 [2.000] 25.1427 [0.000] -[kpt 27 0 3] 25.7350 [0.000] 27.6631 [0.000] 28.9091 [0.000] 31.2089 [0.000] 34.2869 [0.000] -[kpt 27 0 4] 46.3586 [0.000] 70.3571 [0.000] 94.9731 [0.000] 118.0470 [0.000] 176.5851 [0.000] +[kpt 27 0 0] -54.6127 [2.000] -54.6003 [2.000] -17.2536 [2.000] -17.1864 [2.000] -16.7024 [2.000] +[kpt 27 0 1] -16.5875 [2.000] -16.4835 [2.000] -16.3795 [2.000] 18.0753 [2.000] 18.8661 [2.000] +[kpt 27 0 2] 20.1211 [2.000] 21.1264 [2.000] 22.4295 [2.000] 24.5031 [2.000] 25.1356 [0.000] +[kpt 27 0 3] 25.7296 [0.000] 27.6598 [0.000] 28.9074 [0.000] 31.1993 [0.000] 34.2773 [0.000] +[kpt 27 0 4] 46.0819 [0.000] 69.1369 [0.000] 93.4178 [0.000] 115.7258 [0.000] 172.9663 [0.000] @@ -993,11 +993,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 27]: 0.357143 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 28]: 0.357143 -0.357143 0.125000 -[kpt 28 0 0] -54.6125 [2.000] -54.6032 [2.000] -17.0950 [2.000] -16.9671 [2.000] -16.9474 [2.000] -[kpt 28 0 1] -16.6915 [2.000] -16.6425 [2.000] -16.5594 [2.000] 19.0572 [2.000] 19.9308 [2.000] -[kpt 28 0 2] 20.1147 [2.000] 21.0008 [2.000] 22.2089 [2.000] 22.6501 [2.000] 24.4947 [2.000] -[kpt 28 0 3] 27.3648 [0.000] 27.4498 [0.000] 27.8904 [0.000] 31.5118 [0.000] 31.9042 [0.000] -[kpt 28 0 4] 40.3101 [0.000] 61.3555 [0.000] 79.9038 [0.000] 92.7750 [0.000] 127.2432 [0.000] +[kpt 28 0 0] -54.6151 [2.000] -54.6053 [2.000] -17.0963 [2.000] -16.9684 [2.000] -16.9476 [2.000] +[kpt 28 0 1] -16.6927 [2.000] -16.6438 [2.000] -16.5607 [2.000] 19.0563 [2.000] 19.9280 [2.000] +[kpt 28 0 2] 20.1124 [2.000] 20.9961 [2.000] 22.2044 [2.000] 22.6451 [2.000] 24.4905 [2.000] +[kpt 28 0 3] 27.3624 [0.000] 27.4471 [0.000] 27.8877 [0.000] 31.5031 [0.000] 31.8987 [0.000] +[kpt 28 0 4] 40.1462 [0.000] 60.5563 [0.000] 78.1901 [0.000] 91.0604 [0.000] 125.1083 [0.000] @@ -1005,11 +1005,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 28]: 0.357143 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 29]: 0.357143 -0.357143 0.375000 -[kpt 29 0 0] -54.6209 [2.000] -54.6170 [2.000] -17.1673 [2.000] -17.1389 [2.000] -16.9431 [2.000] -[kpt 29 0 1] -16.8083 [2.000] -16.4465 [2.000] -16.4183 [2.000] 19.3063 [2.000] 19.7293 [2.000] -[kpt 29 0 2] 20.4149 [2.000] 20.6836 [2.000] 22.4129 [2.000] 22.7794 [2.000] 24.4910 [2.000] -[kpt 29 0 3] 25.2470 [0.000] 27.7282 [0.000] 28.0364 [0.000] 33.6987 [0.000] 34.4496 [0.000] -[kpt 29 0 4] 41.4566 [0.000] 66.1157 [0.000] 75.9090 [0.000] 101.5432 [0.000] 118.0942 [0.000] +[kpt 29 0 0] -54.6235 [2.000] -54.6194 [2.000] -17.1687 [2.000] -17.1404 [2.000] -16.9435 [2.000] +[kpt 29 0 1] -16.8097 [2.000] -16.4480 [2.000] -16.4198 [2.000] 19.3049 [2.000] 19.7285 [2.000] +[kpt 29 0 2] 20.4130 [2.000] 20.6788 [2.000] 22.4046 [2.000] 22.7712 [2.000] 24.4869 [2.000] +[kpt 29 0 3] 25.2445 [0.000] 27.7258 [0.000] 28.0338 [0.000] 33.6886 [0.000] 34.4453 [0.000] +[kpt 29 0 4] 41.2326 [0.000] 65.1622 [0.000] 74.4518 [0.000] 99.4016 [0.000] 115.4830 [0.000] @@ -1017,11 +1017,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 29]: 0.357143 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 30]: 0.500000 0.500000 0.125000 -[kpt 30 0 0] -54.6468 [2.000] -54.6098 [2.000] -17.2953 [2.000] -17.1017 [2.000] -16.8323 [2.000] -[kpt 30 0 1] -16.6234 [2.000] -16.4783 [2.000] -16.3639 [2.000] 17.8210 [2.000] 18.2217 [2.000] -[kpt 30 0 2] 19.5179 [2.000] 21.5233 [2.000] 22.5338 [2.000] 23.9097 [2.000] 25.2223 [0.000] -[kpt 30 0 3] 28.2292 [0.000] 28.5819 [0.000] 28.9142 [0.000] 31.6592 [0.000] 32.6998 [0.000] -[kpt 30 0 4] 41.5016 [0.000] 65.1694 [0.000] 93.5077 [0.000] 120.4981 [0.000] 145.4671 [0.000] +[kpt 30 0 0] -54.6494 [2.000] -54.6125 [2.000] -17.2957 [2.000] -17.1029 [2.000] -16.8339 [2.000] +[kpt 30 0 1] -16.6255 [2.000] -16.4799 [2.000] -16.3653 [2.000] 17.8207 [2.000] 18.2211 [2.000] +[kpt 30 0 2] 19.5166 [2.000] 21.5188 [2.000] 22.5329 [2.000] 23.9052 [2.000] 25.2201 [0.000] +[kpt 30 0 3] 28.2266 [0.000] 28.5796 [0.000] 28.9123 [0.000] 31.6628 [0.000] 32.6907 [0.000] +[kpt 30 0 4] 41.4903 [0.000] 63.8361 [0.000] 90.7462 [0.000] 118.7359 [0.000] 143.1982 [0.000] @@ -1029,42 +1029,64 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 30]: 0.500000 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 31]: 0.500000 0.500000 0.375000 -[kpt 31 0 0] -54.6400 [2.000] -54.6257 [2.000] -17.3455 [2.000] -17.2689 [2.000] -16.6023 [2.000] -[kpt 31 0 1] -16.5522 [2.000] -16.4610 [2.000] -16.4456 [2.000] 17.4867 [2.000] 18.1738 [2.000] -[kpt 31 0 2] 19.9304 [2.000] 20.4831 [2.000] 23.7974 [2.000] 25.2579 [0.000] 26.0554 [0.000] -[kpt 31 0 3] 28.6184 [0.000] 28.7141 [0.000] 28.7920 [0.000] 31.0636 [0.000] 33.6107 [0.000] -[kpt 31 0 4] 35.4036 [0.000] 66.5639 [0.000] 72.5127 [0.000] 99.2898 [0.000] 117.6710 [0.000] +[kpt 31 0 0] -54.6426 [2.000] -54.6284 [2.000] -17.3454 [2.000] -17.2700 [2.000] -16.6039 [2.000] +[kpt 31 0 1] -16.5542 [2.000] -16.4626 [2.000] -16.4470 [2.000] 17.4868 [2.000] 18.1729 [2.000] +[kpt 31 0 2] 19.9293 [2.000] 20.4818 [2.000] 23.7953 [2.000] 25.2474 [0.000] 26.0507 [0.000] +[kpt 31 0 3] 28.6163 [0.000] 28.7107 [0.000] 28.7902 [0.000] 30.9738 [0.000] 33.5669 [0.000] +[kpt 31 0 4] 35.3899 [0.000] 65.1986 [0.000] 71.2528 [0.000] 96.9716 [0.000] 115.7684 [0.000] Total charge in supercell = 30.00000000 - quench: [md: 0/100 scf: 0/100 step time: 0.98 scf time: 1.03 secs RMS[dV]: 5.11e-03 ] + quench: [md: 0/100 scf: 0/100 step time: 2.98 scf time: 3.05 secs RMS[dV]: 5.10e-03 ] -average potential = -1.16e-15 +average potential = 3.16e-15 Davidson converged in 4 steps Davidson converged in 5 steps -Davidson converged in 4 steps +Davidson converged in 5 steps Davidson converged in 4 steps Davidson converged in 4 steps Davidson converged in 4 steps Davidson converged in 4 steps Davidson converged in 4 steps -FERMI ENERGY = 24.17625612 eV -@@ EIGENVALUE SUM = -4.671308 Ha +FERMI ENERGY = 24.17380392 eV +@@ EIGENVALUE SUM = -4.675247 Ha @@ ION_ION = -139.642908 Ha -@@ ELECTROSTATIC = -20.843126 Ha -@@ VXC = -22.608548 Ha -@@ EXC = -17.320921 Ha -@@ TOTAL ENERGY = -159.869715 Ha -@@ estimated error = 5.55e-04 Ha +@@ ELECTROSTATIC = -20.838820 Ha +@@ VXC = -22.607569 Ha +@@ EXC = -17.320163 Ha +@@ TOTAL ENERGY = -159.869569 Ha +@@ estimated error = 5.91e-04 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 1/100 step time: 1.44 scf time: 2.47 secs RMS[dV]: 4.20e-03 ] + quench: [md: 0/100 scf: 1/100 step time: 4.71 scf time: 7.77 secs RMS[dV]: 4.34e-03 ] + +average potential = -1.05e-15 +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps -average potential = 8.22e-16 +FERMI ENERGY = 23.97610655 eV +@@ EIGENVALUE SUM = -5.031221 Ha +@@ ION_ION = -139.642908 Ha +@@ ELECTROSTATIC = -20.450989 Ha +@@ VXC = -22.518577 Ha +@@ EXC = -17.251453 Ha +@@ TOTAL ENERGY = -159.857994 Ha +@@ estimated error = 5.20e-02 Ha +Charge density mixing: Broyden + quench: [md: 0/100 scf: 2/100 step time: 1.57 scf time: 9.33 secs RMS[dV]: 4.45e-02 ] + + +average potential = -2.07e-15 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -1074,21 +1096,21 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 23.75206591 eV -@@ EIGENVALUE SUM = -5.566880 Ha +FERMI ENERGY = 23.66352836 eV +@@ EIGENVALUE SUM = -5.728058 Ha @@ ION_ION = -139.642908 Ha -@@ ELECTROSTATIC = -19.877495 Ha -@@ VXC = -22.388099 Ha -@@ EXC = -17.150880 Ha -@@ TOTAL ENERGY = -159.850064 Ha -@@ estimated error = 5.23e-02 Ha +@@ ELECTROSTATIC = -19.707311 Ha +@@ VXC = -22.349976 Ha +@@ EXC = -17.121710 Ha +@@ TOTAL ENERGY = -159.850012 Ha +@@ estimated error = 2.32e-02 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 2/100 step time: 0.73 scf time: 3.20 secs RMS[dV]: 3.41e-02 ] + quench: [md: 0/100 scf: 3/100 step time: 2.19 scf time: 11.53 secs RMS[dV]: 2.08e-02 ] -average potential = 1.73e-16 -Davidson converged in 2 steps -Davidson converged in 2 steps +average potential = -2.96e-16 +Davidson converged in 3 steps +Davidson converged in 3 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -1096,69 +1118,47 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 3 steps -FERMI ENERGY = 23.68916339 eV -@@ EIGENVALUE SUM = -5.669120 Ha +FERMI ENERGY = 23.72972343 eV +@@ EIGENVALUE SUM = -5.585054 Ha @@ ION_ION = -139.642908 Ha -@@ ELECTROSTATIC = -19.769270 Ha -@@ VXC = -22.364636 Ha -@@ EXC = -17.133301 Ha -@@ TOTAL ENERGY = -159.849963 Ha -@@ estimated error = 1.49e-03 Ha +@@ ELECTROSTATIC = -19.857996 Ha +@@ VXC = -22.384958 Ha +@@ EXC = -17.149093 Ha +@@ TOTAL ENERGY = -159.850093 Ha +@@ estimated error = 5.37e-04 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 3/100 step time: 0.70 scf time: 3.90 secs RMS[dV]: 5.85e-03 ] + quench: [md: 0/100 scf: 4/100 step time: 2.55 scf time: 14.08 secs RMS[dV]: 2.59e-03 ] -average potential = -2.17e-15 -Davidson converged in 1 steps -Davidson converged in 3 steps +average potential = 9.54e-16 +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps Davidson converged in 2 steps -Davidson converged in 3 steps Davidson converged in 2 steps Davidson converged in 2 steps -Davidson converged in 3 steps Davidson converged in 2 steps -FERMI ENERGY = 23.67964421 eV -@@ EIGENVALUE SUM = -5.667358 Ha -@@ ION_ION = -139.642908 Ha -@@ ELECTROSTATIC = -19.770883 Ha -@@ VXC = -22.366253 Ha -@@ EXC = -17.135069 Ha -@@ TOTAL ENERGY = -159.849965 Ha -@@ estimated error = 1.87e-04 Ha -Charge density mixing: Broyden - quench: [md: 0/100 scf: 4/100 step time: 0.68 scf time: 4.58 secs RMS[dV]: 2.05e-03 ] - - -average potential = 9.05e-17 -Davidson converged in 4 steps -Davidson converged in 4 steps -Davidson converged in 4 steps -Davidson converged in 4 steps -Davidson converged in 4 steps -Davidson converged in 4 steps -Davidson converged in 4 steps -Davidson converged in 4 steps - -FERMI ENERGY = 23.68120280 eV -@@ EIGENVALUE SUM = -5.666007 Ha +FERMI ENERGY = 23.67520462 eV +@@ EIGENVALUE SUM = -5.678161 Ha @@ ION_ION = -139.642908 Ha -@@ ELECTROSTATIC = -19.772337 Ha -@@ VXC = -22.366624 Ha -@@ EXC = -17.135339 Ha -@@ TOTAL ENERGY = -159.849967 Ha -@@ estimated error = 1.41e-06 Ha +@@ ELECTROSTATIC = -19.759517 Ha +@@ VXC = -22.363751 Ha +@@ EXC = -17.133133 Ha +@@ TOTAL ENERGY = -159.849969 Ha +@@ estimated error = 4.76e-04 Ha Charge density mixing: Broyden WriteRestart: Output file given as /dev/null, no restart data written ... KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.071429 0.071429 0.125000 -[kpt 0 5 0] -56.2505 [2.000] -56.1469 [2.000] -18.6359 [2.000] -17.7202 [2.000] -17.6914 [2.000] -[kpt 0 5 1] -17.5964 [2.000] -17.5348 [2.000] -17.5302 [2.000] 14.2496 [2.000] 17.3200 [2.000] -[kpt 0 5 2] 21.6130 [2.000] 22.1818 [2.000] 22.2436 [2.000] 22.4799 [2.000] 22.9723 [2.000] -[kpt 0 5 3] 23.3350 [2.000] 23.9535 [0.000] 23.9881 [0.000] 27.0473 [0.000] 27.6154 [0.000] -[kpt 0 5 4] 34.1661 [0.000] 37.1219 [0.000] 40.1540 [0.000] 40.2404 [0.000] 43.0681 [0.000] +[kpt 0 5 0] -56.2699 [2.000] -56.1663 [2.000] -18.6524 [2.000] -17.7357 [2.000] -17.7070 [2.000] +[kpt 0 5 1] -17.6129 [2.000] -17.5515 [2.000] -17.5458 [2.000] 14.2495 [2.000] 17.3181 [2.000] +[kpt 0 5 2] 21.6070 [2.000] 22.1759 [2.000] 22.2368 [2.000] 22.4746 [2.000] 22.9661 [2.000] +[kpt 0 5 3] 23.3309 [2.000] 23.9451 [0.000] 23.9802 [0.000] 27.0371 [0.000] 27.6061 [0.000] +[kpt 0 5 4] 34.1593 [0.000] 37.1256 [0.000] 40.1599 [0.000] 40.2445 [0.000] 43.0718 [0.000] @@ -1166,11 +1166,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.071429 0.071429 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.071429 0.071429 0.375000 -[kpt 1 5 0] -56.2203 [2.000] -56.1774 [2.000] -18.3411 [2.000] -17.9081 [2.000] -17.6687 [2.000] -[kpt 1 5 1] -17.6445 [2.000] -17.5952 [2.000] -17.5777 [2.000] 15.5410 [2.000] 17.0291 [2.000] -[kpt 1 5 2] 21.2156 [2.000] 21.3036 [2.000] 21.7446 [2.000] 22.0055 [2.000] 22.3733 [2.000] -[kpt 1 5 3] 22.3803 [2.000] 25.3641 [0.000] 25.4272 [0.000] 26.6678 [0.000] 26.8312 [0.000] -[kpt 1 5 4] 36.7608 [0.000] 37.6544 [0.000] 38.6550 [0.000] 42.3289 [0.000] 42.5093 [0.000] +[kpt 1 5 0] -56.2397 [2.000] -56.1968 [2.000] -18.3579 [2.000] -17.9253 [2.000] -17.6843 [2.000] +[kpt 1 5 1] -17.6601 [2.000] -17.6109 [2.000] -17.5934 [2.000] 15.5408 [2.000] 17.0282 [2.000] +[kpt 1 5 2] 21.2107 [2.000] 21.2974 [2.000] 21.7388 [2.000] 21.9995 [2.000] 22.3672 [2.000] +[kpt 1 5 3] 22.3746 [2.000] 25.3551 [0.000] 25.4182 [0.000] 26.6579 [0.000] 26.8214 [0.000] +[kpt 1 5 4] 36.7633 [0.000] 37.6527 [0.000] 38.6540 [0.000] 42.3283 [0.000] 42.5142 [0.000] @@ -1178,11 +1178,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.071429 0.071429 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.071429 0.214286 0.125000 -[kpt 2 5 0] -56.2256 [2.000] -56.1355 [2.000] -18.5432 [2.000] -17.9275 [2.000] -17.8523 [2.000] -[kpt 2 5 1] -17.7412 [2.000] -17.5825 [2.000] -17.5737 [2.000] 15.3669 [2.000] 18.3024 [2.000] -[kpt 2 5 2] 20.7281 [2.000] 20.9710 [2.000] 22.1126 [2.000] 22.5473 [2.000] 23.0533 [2.000] -[kpt 2 5 3] 23.5491 [2.000] 23.9941 [0.000] 24.2643 [0.000] 27.3231 [0.000] 29.8612 [0.000] -[kpt 2 5 4] 34.0819 [0.000] 39.1929 [0.000] 40.1119 [0.000] 41.1526 [0.000] 41.7032 [0.000] +[kpt 2 5 0] -56.2450 [2.000] -56.1550 [2.000] -18.5599 [2.000] -17.9428 [2.000] -17.8677 [2.000] +[kpt 2 5 1] -17.7568 [2.000] -17.5986 [2.000] -17.5906 [2.000] 15.3664 [2.000] 18.3000 [2.000] +[kpt 2 5 2] 20.7231 [2.000] 20.9665 [2.000] 22.1062 [2.000] 22.5411 [2.000] 23.0468 [2.000] +[kpt 2 5 3] 23.5420 [2.000] 23.9871 [0.000] 24.2571 [0.000] 27.3127 [0.000] 29.8528 [0.000] +[kpt 2 5 4] 34.0756 [0.000] 39.1929 [0.000] 40.1109 [0.000] 41.1533 [0.000] 41.6992 [0.000] @@ -1190,11 +1190,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.071429 0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.071429 0.214286 0.375000 -[kpt 3 5 0] -56.1993 [2.000] -56.1620 [2.000] -18.3388 [2.000] -18.0440 [2.000] -17.8249 [2.000] -[kpt 3 5 1] -17.7303 [2.000] -17.6641 [2.000] -17.6337 [2.000] 16.5046 [2.000] 18.0513 [2.000] -[kpt 3 5 2] 20.0827 [2.000] 20.8347 [2.000] 21.3263 [2.000] 22.2007 [2.000] 22.7734 [2.000] -[kpt 3 5 3] 23.2301 [2.000] 25.2126 [0.000] 25.6180 [0.000] 26.6232 [0.000] 27.6590 [0.000] -[kpt 3 5 4] 37.0555 [0.000] 38.6659 [0.000] 40.2604 [0.000] 41.6321 [0.000] 41.8460 [0.000] +[kpt 3 5 0] -56.2187 [2.000] -56.1814 [2.000] -18.3554 [2.000] -18.0603 [2.000] -17.8406 [2.000] +[kpt 3 5 1] -17.7461 [2.000] -17.6801 [2.000] -17.6493 [2.000] 16.5039 [2.000] 18.0501 [2.000] +[kpt 3 5 2] 20.0778 [2.000] 20.8298 [2.000] 21.3203 [2.000] 22.1951 [2.000] 22.7668 [2.000] +[kpt 3 5 3] 23.2235 [2.000] 25.2044 [0.000] 25.6092 [0.000] 26.6136 [0.000] 27.6495 [0.000] +[kpt 3 5 4] 37.0538 [0.000] 38.6665 [0.000] 40.2599 [0.000] 41.6360 [0.000] 41.8424 [0.000] @@ -1202,11 +1202,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.071429 0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.071429 0.357143 0.125000 -[kpt 4 5 0] -56.1824 [2.000] -56.1202 [2.000] -18.4222 [2.000] -18.2344 [2.000] -18.1518 [2.000] -[kpt 4 5 1] -17.8782 [2.000] -17.6788 [2.000] -17.6484 [2.000] 17.1137 [2.000] 18.6038 [2.000] -[kpt 4 5 2] 19.4553 [2.000] 20.6437 [2.000] 21.8152 [2.000] 22.3307 [2.000] 22.8371 [2.000] -[kpt 4 5 3] 25.0183 [0.000] 25.8118 [0.000] 26.3220 [0.000] 27.6266 [0.000] 31.7259 [0.000] -[kpt 4 5 4] 34.1054 [0.000] 36.8054 [0.000] 38.3500 [0.000] 38.6346 [0.000] 41.8214 [0.000] +[kpt 4 5 0] -56.2019 [2.000] -56.1397 [2.000] -18.4383 [2.000] -18.2499 [2.000] -18.1672 [2.000] +[kpt 4 5 1] -17.8936 [2.000] -17.6958 [2.000] -17.6643 [2.000] 17.1123 [2.000] 18.6005 [2.000] +[kpt 4 5 2] 19.4509 [2.000] 20.6396 [2.000] 21.8094 [2.000] 22.3239 [2.000] 22.8311 [2.000] +[kpt 4 5 3] 25.0108 [0.000] 25.8043 [0.000] 26.3140 [0.000] 27.6162 [0.000] 31.7189 [0.000] +[kpt 4 5 4] 34.1012 [0.000] 36.7998 [0.000] 38.3473 [0.000] 38.6347 [0.000] 41.8190 [0.000] @@ -1214,11 +1214,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.071429 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.071429 0.357143 0.375000 -[kpt 5 5 0] -56.1642 [2.000] -56.1385 [2.000] -18.4597 [2.000] -18.3435 [2.000] -17.9425 [2.000] -[kpt 5 5 1] -17.8251 [2.000] -17.7466 [2.000] -17.6948 [2.000] 17.4457 [2.000] 18.3820 [2.000] -[kpt 5 5 2] 19.5854 [2.000] 20.4572 [2.000] 21.8678 [2.000] 22.5149 [2.000] 23.2100 [2.000] -[kpt 5 5 3] 24.5089 [0.000] 26.1992 [0.000] 26.4650 [0.000] 27.1408 [0.000] 28.6069 [0.000] -[kpt 5 5 4] 35.5985 [0.000] 38.3485 [0.000] 39.4663 [0.000] 40.8668 [0.000] 41.2218 [0.000] +[kpt 5 5 0] -56.1837 [2.000] -56.1579 [2.000] -18.4753 [2.000] -18.3588 [2.000] -17.9589 [2.000] +[kpt 5 5 1] -17.8408 [2.000] -17.7626 [2.000] -17.7110 [2.000] 17.4434 [2.000] 18.3791 [2.000] +[kpt 5 5 2] 19.5812 [2.000] 20.4528 [2.000] 21.8632 [2.000] 22.5103 [2.000] 23.2032 [2.000] +[kpt 5 5 3] 24.5012 [0.000] 26.1903 [0.000] 26.4574 [0.000] 27.1318 [0.000] 28.5982 [0.000] +[kpt 5 5 4] 35.5957 [0.000] 38.3446 [0.000] 39.4624 [0.000] 40.8636 [0.000] 41.2208 [0.000] @@ -1226,11 +1226,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.071429 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.071429 0.500000 0.125000 -[kpt 6 5 0] -56.1505 [2.000] -56.1155 [2.000] -18.5521 [2.000] -18.3706 [2.000] -18.1347 [2.000] -[kpt 6 5 1] -17.9498 [2.000] -17.7879 [2.000] -17.6973 [2.000] 17.6398 [2.000] 18.0488 [2.000] -[kpt 6 5 2] 19.0923 [2.000] 20.7411 [2.000] 21.7681 [2.000] 23.0381 [2.000] 23.1852 [2.000] -[kpt 6 5 3] 27.1632 [0.000] 27.5118 [0.000] 27.5886 [0.000] 29.0953 [0.000] 31.1313 [0.000] -[kpt 6 5 4] 33.3947 [0.000] 35.1745 [0.000] 35.9795 [0.000] 37.5858 [0.000] 38.1374 [0.000] +[kpt 6 5 0] -56.1699 [2.000] -56.1350 [2.000] -18.5670 [2.000] -18.3855 [2.000] -18.1516 [2.000] +[kpt 6 5 1] -17.9652 [2.000] -17.8051 [2.000] -17.7129 [2.000] 17.6369 [2.000] 18.0456 [2.000] +[kpt 6 5 2] 19.0884 [2.000] 20.7367 [2.000] 21.7611 [2.000] 23.0315 [2.000] 23.1809 [2.000] +[kpt 6 5 3] 27.1537 [0.000] 27.5030 [0.000] 27.5790 [0.000] 29.0868 [0.000] 31.1250 [0.000] +[kpt 6 5 4] 33.3914 [0.000] 35.1716 [0.000] 35.9759 [0.000] 37.5889 [0.000] 38.1358 [0.000] @@ -1238,11 +1238,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.071429 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.071429 0.500000 0.375000 -[kpt 7 5 0] -56.1402 [2.000] -56.1258 [2.000] -18.6162 [2.000] -18.5338 [2.000] -17.9482 [2.000] -[kpt 7 5 1] -17.8423 [2.000] -17.8155 [2.000] -17.7250 [2.000] 17.3457 [2.000] 18.0295 [2.000] -[kpt 7 5 2] 19.4555 [2.000] 20.0474 [2.000] 22.3708 [2.000] 23.8573 [0.000] 24.2476 [0.000] -[kpt 7 5 3] 25.2730 [0.000] 27.2711 [0.000] 27.8891 [0.000] 28.3301 [0.000] 29.6085 [0.000] -[kpt 7 5 4] 33.5984 [0.000] 34.4439 [0.000] 38.5447 [0.000] 39.4493 [0.000] 39.9668 [0.000] +[kpt 7 5 0] -56.1597 [2.000] -56.1453 [2.000] -18.6313 [2.000] -18.5489 [2.000] -17.9644 [2.000] +[kpt 7 5 1] -17.8584 [2.000] -17.8316 [2.000] -17.7413 [2.000] 17.3425 [2.000] 18.0265 [2.000] +[kpt 7 5 2] 19.4507 [2.000] 20.0430 [2.000] 22.3647 [2.000] 23.8515 [0.000] 24.2437 [0.000] +[kpt 7 5 3] 25.2661 [0.000] 27.2621 [0.000] 27.8789 [0.000] 28.3220 [0.000] 29.6016 [0.000] +[kpt 7 5 4] 33.5936 [0.000] 34.4387 [0.000] 38.5428 [0.000] 39.4469 [0.000] 39.9649 [0.000] @@ -1250,11 +1250,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.071429 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.071429 -0.357143 0.125000 -[kpt 8 5 0] -56.1628 [2.000] -56.1163 [2.000] -18.4866 [2.000] -18.3102 [2.000] -18.1810 [2.000] -[kpt 8 5 1] -17.9263 [2.000] -17.7389 [2.000] -17.6799 [2.000] 17.5515 [2.000] 18.2732 [2.000] -[kpt 8 5 2] 19.1652 [2.000] 20.6605 [2.000] 21.9194 [2.000] 22.6991 [2.000] 22.8876 [2.000] -[kpt 8 5 3] 26.2034 [0.000] 26.8903 [0.000] 27.2002 [0.000] 28.0766 [0.000] 32.1284 [0.000] -[kpt 8 5 4] 33.2838 [0.000] 36.0718 [0.000] 36.6600 [0.000] 37.9331 [0.000] 39.6555 [0.000] +[kpt 8 5 0] -56.1823 [2.000] -56.1358 [2.000] -18.5017 [2.000] -18.3254 [2.000] -18.1976 [2.000] +[kpt 8 5 1] -17.9417 [2.000] -17.7561 [2.000] -17.6956 [2.000] 17.5492 [2.000] 18.2700 [2.000] +[kpt 8 5 2] 19.1611 [2.000] 20.6562 [2.000] 21.9125 [2.000] 22.6931 [2.000] 22.8824 [2.000] +[kpt 8 5 3] 26.1956 [0.000] 26.8819 [0.000] 27.1906 [0.000] 28.0673 [0.000] 32.1228 [0.000] +[kpt 8 5 4] 33.2790 [0.000] 36.0667 [0.000] 36.6581 [0.000] 37.9361 [0.000] 39.6535 [0.000] @@ -1262,11 +1262,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.071429 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.071429 -0.357143 0.375000 -[kpt 9 5 0] -56.1492 [2.000] -56.1299 [2.000] -18.5558 [2.000] -18.4665 [2.000] -17.9461 [2.000] -[kpt 9 5 1] -17.8480 [2.000] -17.7853 [2.000] -17.7134 [2.000] 17.4295 [2.000] 18.1642 [2.000] -[kpt 9 5 2] 19.4959 [2.000] 20.2067 [2.000] 22.3631 [2.000] 23.2650 [2.000] 23.7118 [0.000] -[kpt 9 5 3] 24.8938 [0.000] 26.6394 [0.000] 27.5291 [0.000] 27.8057 [0.000] 29.0137 [0.000] -[kpt 9 5 4] 34.4346 [0.000] 36.2936 [0.000] 39.0022 [0.000] 39.7884 [0.000] 40.6208 [0.000] +[kpt 9 5 0] -56.1687 [2.000] -56.1494 [2.000] -18.5710 [2.000] -18.4816 [2.000] -17.9625 [2.000] +[kpt 9 5 1] -17.8638 [2.000] -17.8013 [2.000] -17.7297 [2.000] 17.4265 [2.000] 18.1612 [2.000] +[kpt 9 5 2] 19.4914 [2.000] 20.2023 [2.000] 22.3575 [2.000] 23.2600 [2.000] 23.7074 [0.000] +[kpt 9 5 3] 24.8857 [0.000] 26.6305 [0.000] 27.5208 [0.000] 27.7963 [0.000] 29.0063 [0.000] +[kpt 9 5 4] 34.4302 [0.000] 36.2890 [0.000] 38.9994 [0.000] 39.7855 [0.000] 40.6188 [0.000] @@ -1274,11 +1274,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.071429 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.071429 -0.214286 0.125000 -[kpt 10 5 0] -56.2047 [2.000] -56.1272 [2.000] -18.4681 [2.000] -18.0963 [2.000] -18.0081 [2.000] -[kpt 10 5 1] -17.8133 [2.000] -17.6260 [2.000] -17.6094 [2.000] 16.2788 [2.000] 18.7439 [2.000] -[kpt 10 5 2] 20.0912 [2.000] 20.5386 [2.000] 21.7042 [2.000] 22.4207 [2.000] 23.0265 [2.000] -[kpt 10 5 3] 24.1270 [0.000] 24.6727 [0.000] 25.2030 [0.000] 27.4725 [0.000] 31.0111 [0.000] -[kpt 10 5 4] 34.0605 [0.000] 38.5086 [0.000] 39.4712 [0.000] 40.1441 [0.000] 41.7667 [0.000] +[kpt 10 5 0] -56.2241 [2.000] -56.1467 [2.000] -18.4847 [2.000] -18.1115 [2.000] -18.0234 [2.000] +[kpt 10 5 1] -17.8288 [2.000] -17.6425 [2.000] -17.6258 [2.000] 16.2780 [2.000] 18.7409 [2.000] +[kpt 10 5 2] 20.0867 [2.000] 20.5344 [2.000] 21.6983 [2.000] 22.4141 [2.000] 23.0198 [2.000] +[kpt 10 5 3] 24.1197 [0.000] 24.6659 [0.000] 25.1956 [0.000] 27.4620 [0.000] 31.0031 [0.000] +[kpt 10 5 4] 34.0553 [0.000] 38.5044 [0.000] 39.4702 [0.000] 40.1411 [0.000] 41.7658 [0.000] @@ -1286,11 +1286,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.071429 -0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.071429 -0.214286 0.375000 -[kpt 11 5 0] -56.1821 [2.000] -56.1500 [2.000] -18.3755 [2.000] -18.1894 [2.000] -17.9081 [2.000] -[kpt 11 5 1] -17.7818 [2.000] -17.7044 [2.000] -17.6688 [2.000] 17.1282 [2.000] 18.4925 [2.000] -[kpt 11 5 2] 19.7201 [2.000] 20.6270 [2.000] 21.2834 [2.000] 22.1408 [2.000] 23.0862 [2.000] -[kpt 11 5 3] 23.9210 [0.000] 25.5623 [0.000] 25.8953 [0.000] 26.7040 [0.000] 28.1843 [0.000] -[kpt 11 5 4] 36.4532 [0.000] 39.2656 [0.000] 40.4519 [0.000] 41.1473 [0.000] 41.7242 [0.000] +[kpt 11 5 0] -56.2015 [2.000] -56.1694 [2.000] -18.3916 [2.000] -18.2051 [2.000] -17.9240 [2.000] +[kpt 11 5 1] -17.7976 [2.000] -17.7205 [2.000] -17.6846 [2.000] 17.1268 [2.000] 18.4905 [2.000] +[kpt 11 5 2] 19.7157 [2.000] 20.6228 [2.000] 21.2779 [2.000] 22.1355 [2.000] 23.0791 [2.000] +[kpt 11 5 3] 23.9140 [0.000] 25.5547 [0.000] 25.8865 [0.000] 26.6948 [0.000] 28.1750 [0.000] +[kpt 11 5 4] 36.4516 [0.000] 39.2637 [0.000] 40.4481 [0.000] 41.1450 [0.000] 41.7225 [0.000] @@ -1298,11 +1298,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.071429 -0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.071429 -0.071429 0.125000 -[kpt 12 5 0] -56.2417 [2.000] -56.1427 [2.000] -18.6034 [2.000] -17.7939 [2.000] -17.7346 [2.000] -[kpt 12 5 1] -17.6643 [2.000] -17.5487 [2.000] -17.5482 [2.000] 14.6428 [2.000] 17.6890 [2.000] -[kpt 12 5 2] 21.2262 [2.000] 21.8667 [2.000] 22.3365 [2.000] 22.5122 [2.000] 22.9205 [2.000] -[kpt 12 5 3] 23.2531 [2.000] 23.8251 [0.000] 23.9632 [0.000] 27.1665 [0.000] 28.5731 [0.000] -[kpt 12 5 4] 34.1514 [0.000] 37.9423 [0.000] 40.6186 [0.000] 40.6284 [0.000] 42.2809 [0.000] +[kpt 12 5 0] -56.2611 [2.000] -56.1622 [2.000] -18.6200 [2.000] -17.8094 [2.000] -17.7501 [2.000] +[kpt 12 5 1] -17.6802 [2.000] -17.5658 [2.000] -17.5638 [2.000] 14.6425 [2.000] 17.6869 [2.000] +[kpt 12 5 2] 21.2207 [2.000] 21.8620 [2.000] 22.3296 [2.000] 22.5061 [2.000] 22.9153 [2.000] +[kpt 12 5 3] 23.2465 [2.000] 23.8173 [0.000] 23.9556 [0.000] 27.1562 [0.000] 28.5644 [0.000] +[kpt 12 5 4] 34.1447 [0.000] 37.9457 [0.000] 40.6206 [0.000] 40.6345 [0.000] 42.2800 [0.000] @@ -1310,11 +1310,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.071429 -0.071429 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.071429 -0.071429 0.375000 -[kpt 13 5 0] -56.2129 [2.000] -56.1718 [2.000] -18.3362 [2.000] -17.9479 [2.000] -17.7295 [2.000] -[kpt 13 5 1] -17.6763 [2.000] -17.6271 [2.000] -17.5986 [2.000] 15.8958 [2.000] 17.4134 [2.000] -[kpt 13 5 2] 20.6920 [2.000] 21.1275 [2.000] 21.5567 [2.000] 22.2657 [2.000] 22.4138 [2.000] -[kpt 13 5 3] 22.6715 [2.000] 25.2606 [0.000] 25.4637 [0.000] 26.6504 [0.000] 27.1460 [0.000] -[kpt 13 5 4] 37.4902 [0.000] 37.5134 [0.000] 39.2432 [0.000] 42.3250 [0.000] 42.4307 [0.000] +[kpt 13 5 0] -56.2323 [2.000] -56.1913 [2.000] -18.3529 [2.000] -17.9648 [2.000] -17.7451 [2.000] +[kpt 13 5 1] -17.6919 [2.000] -17.6430 [2.000] -17.6142 [2.000] 15.8954 [2.000] 17.4124 [2.000] +[kpt 13 5 2] 20.6870 [2.000] 21.1218 [2.000] 21.5508 [2.000] 22.2596 [2.000] 22.4081 [2.000] +[kpt 13 5 3] 22.6652 [2.000] 25.2519 [0.000] 25.4548 [0.000] 26.6406 [0.000] 27.1363 [0.000] +[kpt 13 5 4] 37.4876 [0.000] 37.5149 [0.000] 39.2432 [0.000] 42.3237 [0.000] 42.4429 [0.000] @@ -1322,11 +1322,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.071429 -0.071429 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.214286 0.214286 0.125000 -[kpt 14 5 0] -56.2182 [2.000] -56.1324 [2.000] -18.5164 [2.000] -18.0061 [2.000] -17.8886 [2.000] -[kpt 14 5 1] -17.7814 [2.000] -17.5921 [2.000] -17.5794 [2.000] 15.6784 [2.000] 18.4354 [2.000] -[kpt 14 5 2] 20.6074 [2.000] 20.7472 [2.000] 21.8470 [2.000] 22.7755 [2.000] 22.9611 [2.000] -[kpt 14 5 3] 23.8782 [0.000] 24.1367 [0.000] 24.3618 [0.000] 27.4559 [0.000] 30.2680 [0.000] -[kpt 14 5 4] 34.0314 [0.000] 39.2117 [0.000] 39.5566 [0.000] 41.5782 [0.000] 41.5895 [0.000] +[kpt 14 5 0] -56.2376 [2.000] -56.1519 [2.000] -18.5330 [2.000] -18.0213 [2.000] -17.9040 [2.000] +[kpt 14 5 1] -17.7968 [2.000] -17.6094 [2.000] -17.5950 [2.000] 15.6778 [2.000] 18.4328 [2.000] +[kpt 14 5 2] 20.6029 [2.000] 20.7426 [2.000] 21.8410 [2.000] 22.7680 [2.000] 22.9552 [2.000] +[kpt 14 5 3] 23.8717 [0.000] 24.1291 [0.000] 24.3549 [0.000] 27.4452 [0.000] 30.2598 [0.000] +[kpt 14 5 4] 34.0255 [0.000] 39.2087 [0.000] 39.5563 [0.000] 41.5749 [0.000] 41.5870 [0.000] @@ -1334,11 +1334,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.214286 0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.214286 0.214286 0.375000 -[kpt 15 5 0] -56.1932 [2.000] -56.1577 [2.000] -18.3495 [2.000] -18.0978 [2.000] -17.8681 [2.000] -[kpt 15 5 1] -17.7228 [2.000] -17.6986 [2.000] -17.6392 [2.000] 16.7206 [2.000] 18.2058 [2.000] -[kpt 15 5 2] 19.9203 [2.000] 20.7440 [2.000] 21.3541 [2.000] 22.2681 [2.000] 22.8862 [2.000] -[kpt 15 5 3] 23.4908 [2.000] 25.2653 [0.000] 25.6365 [0.000] 26.6725 [0.000] 27.7947 [0.000] -[kpt 15 5 4] 36.7519 [0.000] 39.0347 [0.000] 40.4160 [0.000] 41.3349 [0.000] 42.1117 [0.000] +[kpt 15 5 0] -56.2126 [2.000] -56.1771 [2.000] -18.3660 [2.000] -18.1139 [2.000] -17.8838 [2.000] +[kpt 15 5 1] -17.7383 [2.000] -17.7151 [2.000] -17.6547 [2.000] 16.7197 [2.000] 18.2043 [2.000] +[kpt 15 5 2] 19.9156 [2.000] 20.7392 [2.000] 21.3485 [2.000] 22.2628 [2.000] 22.8794 [2.000] +[kpt 15 5 3] 23.4841 [2.000] 25.2571 [0.000] 25.6279 [0.000] 26.6628 [0.000] 27.7854 [0.000] +[kpt 15 5 4] 36.7502 [0.000] 39.0346 [0.000] 40.4146 [0.000] 41.3321 [0.000] 42.1102 [0.000] @@ -1346,11 +1346,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.214286 0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.214286 0.357143 0.125000 -[kpt 16 5 0] -56.1870 [2.000] -56.1214 [2.000] -18.4118 [2.000] -18.1863 [2.000] -18.1233 [2.000] -[kpt 16 5 1] -17.8722 [2.000] -17.6952 [2.000] -17.6511 [2.000] 17.1036 [2.000] 19.1883 [2.000] -[kpt 16 5 2] 19.5688 [2.000] 20.1523 [2.000] 21.6224 [2.000] 22.1263 [2.000] 22.8841 [2.000] -[kpt 16 5 3] 24.3226 [0.000] 25.7856 [0.000] 26.3051 [0.000] 27.4866 [0.000] 31.7738 [0.000] -[kpt 16 5 4] 34.3009 [0.000] 37.4047 [0.000] 37.9184 [0.000] 39.4825 [0.000] 41.8707 [0.000] +[kpt 16 5 0] -56.2064 [2.000] -56.1409 [2.000] -18.4283 [2.000] -18.2015 [2.000] -18.1387 [2.000] +[kpt 16 5 1] -17.8877 [2.000] -17.7108 [2.000] -17.6683 [2.000] 17.1025 [2.000] 19.1848 [2.000] +[kpt 16 5 2] 19.5644 [2.000] 20.1483 [2.000] 21.6163 [2.000] 22.1207 [2.000] 22.8774 [2.000] +[kpt 16 5 3] 24.3149 [0.000] 25.7783 [0.000] 26.2970 [0.000] 27.4766 [0.000] 31.7664 [0.000] +[kpt 16 5 4] 34.2963 [0.000] 37.4002 [0.000] 37.9150 [0.000] 39.4824 [0.000] 41.8739 [0.000] @@ -1358,11 +1358,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.214286 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.214286 0.357143 0.375000 -[kpt 17 5 0] -56.1678 [2.000] -56.1407 [2.000] -18.4151 [2.000] -18.2939 [2.000] -17.9302 [2.000] -[kpt 17 5 1] -17.8702 [2.000] -17.7472 [2.000] -17.6836 [2.000] 17.6496 [2.000] 18.6704 [2.000] -[kpt 17 5 2] 19.8258 [2.000] 20.5141 [2.000] 21.2292 [2.000] 21.8358 [2.000] 22.9493 [2.000] -[kpt 17 5 3] 24.2513 [0.000] 26.1806 [0.000] 26.5387 [0.000] 27.1932 [0.000] 28.6919 [0.000] -[kpt 17 5 4] 36.1815 [0.000] 38.6297 [0.000] 39.9499 [0.000] 40.6721 [0.000] 41.4560 [0.000] +[kpt 17 5 0] -56.1873 [2.000] -56.1602 [2.000] -18.4309 [2.000] -18.3093 [2.000] -17.9463 [2.000] +[kpt 17 5 1] -17.8860 [2.000] -17.7628 [2.000] -17.7001 [2.000] 17.6475 [2.000] 18.6671 [2.000] +[kpt 17 5 2] 19.8223 [2.000] 20.5107 [2.000] 21.2238 [2.000] 21.8305 [2.000] 22.9423 [2.000] +[kpt 17 5 3] 24.2438 [0.000] 26.1715 [0.000] 26.5312 [0.000] 27.1846 [0.000] 28.6828 [0.000] +[kpt 17 5 4] 36.1790 [0.000] 38.6263 [0.000] 39.9456 [0.000] 40.6687 [0.000] 41.4550 [0.000] @@ -1370,11 +1370,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.214286 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 18]: 0.214286 0.500000 0.125000 -[kpt 18 5 0] -56.1506 [2.000] -56.1154 [2.000] -18.4053 [2.000] -18.3338 [2.000] -18.1134 [2.000] -[kpt 18 5 1] -18.0411 [2.000] -17.8531 [2.000] -17.7625 [2.000] 18.4853 [2.000] 18.9535 [2.000] -[kpt 18 5 2] 19.4057 [2.000] 20.1513 [2.000] 21.4878 [2.000] 22.1480 [2.000] 22.8654 [2.000] -[kpt 18 5 3] 25.4561 [0.000] 26.8054 [0.000] 27.4884 [0.000] 29.3281 [0.000] 32.2530 [0.000] -[kpt 18 5 4] 33.6231 [0.000] 34.1128 [0.000] 37.4743 [0.000] 39.2517 [0.000] 39.9019 [0.000] +[kpt 18 5 0] -56.1701 [2.000] -56.1349 [2.000] -18.4203 [2.000] -18.3490 [2.000] -18.1298 [2.000] +[kpt 18 5 1] -18.0566 [2.000] -17.8686 [2.000] -17.7796 [2.000] 18.4820 [2.000] 18.9497 [2.000] +[kpt 18 5 2] 19.4021 [2.000] 20.1474 [2.000] 21.4822 [2.000] 22.1421 [2.000] 22.8598 [2.000] +[kpt 18 5 3] 25.4478 [0.000] 26.7957 [0.000] 27.4793 [0.000] 29.3197 [0.000] 32.2493 [0.000] +[kpt 18 5 4] 33.6181 [0.000] 34.1098 [0.000] 37.4690 [0.000] 39.2501 [0.000] 39.8992 [0.000] @@ -1382,11 +1382,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 18]: 0.214286 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 19]: 0.214286 0.500000 0.375000 -[kpt 19 5 0] -56.1403 [2.000] -56.1257 [2.000] -18.4918 [2.000] -18.4449 [2.000] -18.0713 [2.000] -[kpt 19 5 1] -17.9854 [2.000] -17.8011 [2.000] -17.7035 [2.000] 18.3017 [2.000] 18.7154 [2.000] -[kpt 19 5 2] 19.9156 [2.000] 20.9133 [2.000] 21.0203 [2.000] 21.8710 [2.000] 23.0793 [2.000] -[kpt 19 5 3] 24.3486 [0.000] 26.6179 [0.000] 28.0824 [0.000] 29.6016 [0.000] 30.4860 [0.000] -[kpt 19 5 4] 34.2666 [0.000] 35.7014 [0.000] 38.0605 [0.000] 39.1600 [0.000] 40.1968 [0.000] +[kpt 19 5 0] -56.1598 [2.000] -56.1452 [2.000] -18.5072 [2.000] -18.4601 [2.000] -18.0867 [2.000] +[kpt 19 5 1] -18.0010 [2.000] -17.8174 [2.000] -17.7202 [2.000] 18.2980 [2.000] 18.7113 [2.000] +[kpt 19 5 2] 19.9119 [2.000] 20.9099 [2.000] 21.0149 [2.000] 21.8671 [2.000] 23.0733 [2.000] +[kpt 19 5 3] 24.3409 [0.000] 26.6085 [0.000] 28.0719 [0.000] 29.5938 [0.000] 30.4804 [0.000] +[kpt 19 5 4] 34.2620 [0.000] 35.6976 [0.000] 38.0553 [0.000] 39.1552 [0.000] 40.1943 [0.000] @@ -1394,11 +1394,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 19]: 0.214286 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 20]: 0.214286 -0.357143 0.125000 -[kpt 20 5 0] -56.1388 [2.000] -56.1167 [2.000] -18.4533 [2.000] -18.3071 [2.000] -18.1584 [2.000] -[kpt 20 5 1] -18.0116 [2.000] -17.9076 [2.000] -17.8104 [2.000] 18.3857 [2.000] 19.1662 [2.000] -[kpt 20 5 2] 19.3045 [2.000] 20.3838 [2.000] 21.4054 [2.000] 22.1365 [2.000] 23.3248 [2.000] -[kpt 20 5 3] 26.2839 [0.000] 26.7388 [0.000] 27.4602 [0.000] 30.0650 [0.000] 30.8670 [0.000] -[kpt 20 5 4] 33.0280 [0.000] 35.2134 [0.000] 37.2981 [0.000] 39.1228 [0.000] 39.5925 [0.000] +[kpt 20 5 0] -56.1583 [2.000] -56.1362 [2.000] -18.4682 [2.000] -18.3222 [2.000] -18.1740 [2.000] +[kpt 20 5 1] -18.0280 [2.000] -17.9233 [2.000] -17.8272 [2.000] 18.3816 [2.000] 19.1627 [2.000] +[kpt 20 5 2] 19.3010 [2.000] 20.3799 [2.000] 21.3995 [2.000] 22.1314 [2.000] 23.3186 [2.000] +[kpt 20 5 3] 26.2753 [0.000] 26.7292 [0.000] 27.4507 [0.000] 30.0584 [0.000] 30.8626 [0.000] +[kpt 20 5 4] 33.0247 [0.000] 35.2094 [0.000] 37.2928 [0.000] 39.1214 [0.000] 39.5894 [0.000] @@ -1406,11 +1406,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 20]: 0.214286 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 21]: 0.214286 -0.357143 0.375000 -[kpt 21 5 0] -56.1323 [2.000] -56.1232 [2.000] -18.5179 [2.000] -18.4623 [2.000] -18.1324 [2.000] -[kpt 21 5 1] -18.0167 [2.000] -17.7887 [2.000] -17.7163 [2.000] 18.2519 [2.000] 18.9590 [2.000] -[kpt 21 5 2] 19.8025 [2.000] 20.6106 [2.000] 20.9914 [2.000] 22.2089 [2.000] 23.6787 [1.500] -[kpt 21 5 3] 24.5565 [0.000] 26.7802 [0.000] 27.6334 [0.000] 30.7164 [0.000] 31.3213 [0.000] -[kpt 21 5 4] 33.8364 [0.000] 34.7384 [0.000] 36.6037 [0.000] 38.7403 [0.000] 40.8342 [0.000] +[kpt 21 5 0] -56.1518 [2.000] -56.1427 [2.000] -18.5331 [2.000] -18.4776 [2.000] -18.1478 [2.000] +[kpt 21 5 1] -18.0322 [2.000] -17.8053 [2.000] -17.7331 [2.000] 18.2479 [2.000] 18.9549 [2.000] +[kpt 21 5 2] 19.7984 [2.000] 20.6052 [2.000] 20.9877 [2.000] 22.2053 [2.000] 23.6727 [1.500] +[kpt 21 5 3] 24.5489 [0.000] 26.7707 [0.000] 27.6234 [0.000] 30.7098 [0.000] 31.3160 [0.000] +[kpt 21 5 4] 33.8307 [0.000] 34.7338 [0.000] 36.5983 [0.000] 38.7356 [0.000] 40.8327 [0.000] @@ -1418,11 +1418,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 21]: 0.214286 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 22]: 0.214286 -0.214286 0.125000 -[kpt 22 5 0] -56.1680 [2.000] -56.1169 [2.000] -18.3734 [2.000] -18.2967 [2.000] -18.1466 [2.000] -[kpt 22 5 1] -17.9577 [2.000] -17.7792 [2.000] -17.7032 [2.000] 17.9962 [2.000] 19.0442 [2.000] -[kpt 22 5 2] 19.7023 [2.000] 19.7899 [2.000] 21.5012 [2.000] 22.3106 [2.000] 22.5213 [2.000] -[kpt 22 5 3] 24.7703 [0.000] 26.8291 [0.000] 26.8849 [0.000] 28.1814 [0.000] 32.5214 [0.000] -[kpt 22 5 4] 33.9226 [0.000] 35.7740 [0.000] 36.8625 [0.000] 39.3861 [0.000] 41.2512 [0.000] +[kpt 22 5 0] -56.1874 [2.000] -56.1364 [2.000] -18.3893 [2.000] -18.3116 [2.000] -18.1626 [2.000] +[kpt 22 5 1] -17.9732 [2.000] -17.7946 [2.000] -17.7204 [2.000] 17.9945 [2.000] 19.0396 [2.000] +[kpt 22 5 2] 19.6985 [2.000] 19.7863 [2.000] 21.4954 [2.000] 22.3053 [2.000] 22.5150 [2.000] +[kpt 22 5 3] 24.7623 [0.000] 26.8195 [0.000] 26.8766 [0.000] 28.1727 [0.000] 32.5154 [0.000] +[kpt 22 5 4] 33.9187 [0.000] 35.7708 [0.000] 36.8573 [0.000] 39.3847 [0.000] 41.2490 [0.000] @@ -1430,11 +1430,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 22]: 0.214286 -0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 23]: 0.214286 -0.214286 0.375000 -[kpt 23 5 0] -56.1531 [2.000] -56.1319 [2.000] -18.4563 [2.000] -18.3866 [2.000] -17.9765 [2.000] -[kpt 23 5 1] -17.9463 [2.000] -17.7935 [2.000] -17.6913 [2.000] 18.1387 [2.000] 18.5944 [2.000] -[kpt 23 5 2] 20.1324 [2.000] 20.5149 [2.000] 21.4518 [2.000] 21.5030 [2.000] 22.7205 [2.000] -[kpt 23 5 3] 24.3184 [0.000] 26.4134 [0.000] 27.7531 [0.000] 28.3123 [0.000] 29.2838 [0.000] -[kpt 23 5 4] 35.4737 [0.000] 37.1600 [0.000] 39.2309 [0.000] 40.0949 [0.000] 40.1926 [0.000] +[kpt 23 5 0] -56.1725 [2.000] -56.1514 [2.000] -18.4719 [2.000] -18.4019 [2.000] -17.9920 [2.000] +[kpt 23 5 1] -17.9624 [2.000] -17.8093 [2.000] -17.7080 [2.000] 18.1358 [2.000] 18.5904 [2.000] +[kpt 23 5 2] 20.1287 [2.000] 20.5122 [2.000] 21.4461 [2.000] 21.4986 [2.000] 22.7139 [2.000] +[kpt 23 5 3] 24.3107 [0.000] 26.4043 [0.000] 27.7439 [0.000] 28.3039 [0.000] 29.2765 [0.000] +[kpt 23 5 4] 35.4703 [0.000] 37.1566 [0.000] 39.2279 [0.000] 40.0896 [0.000] 40.1886 [0.000] @@ -1442,11 +1442,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 23]: 0.214286 -0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 24]: 0.357143 0.357143 0.125000 -[kpt 24 5 0] -56.1740 [2.000] -56.1182 [2.000] -18.4544 [2.000] -18.2669 [2.000] -18.1972 [2.000] -[kpt 24 5 1] -17.8870 [2.000] -17.6991 [2.000] -17.6448 [2.000] 17.2392 [2.000] 18.2697 [2.000] -[kpt 24 5 2] 19.2918 [2.000] 20.7294 [2.000] 22.1682 [2.000] 22.3580 [2.000] 22.9310 [2.000] -[kpt 24 5 3] 26.1265 [0.000] 26.1541 [0.000] 26.3805 [0.000] 27.7341 [0.000] 31.7804 [0.000] -[kpt 24 5 4] 33.8419 [0.000] 36.1930 [0.000] 38.0102 [0.000] 38.2194 [0.000] 40.5417 [0.000] +[kpt 24 5 0] -56.1934 [2.000] -56.1377 [2.000] -18.4698 [2.000] -18.2824 [2.000] -18.2131 [2.000] +[kpt 24 5 1] -17.9023 [2.000] -17.7165 [2.000] -17.6603 [2.000] 17.2374 [2.000] 18.2665 [2.000] +[kpt 24 5 2] 19.2876 [2.000] 20.7252 [2.000] 22.1608 [2.000] 22.3523 [2.000] 22.9257 [2.000] +[kpt 24 5 3] 26.1188 [0.000] 26.1466 [0.000] 26.3723 [0.000] 27.7235 [0.000] 31.7741 [0.000] +[kpt 24 5 4] 33.8376 [0.000] 36.1872 [0.000] 38.0127 [0.000] 38.2171 [0.000] 40.5398 [0.000] @@ -1454,11 +1454,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 24]: 0.357143 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 25]: 0.357143 0.357143 0.375000 -[kpt 25 5 0] -56.1577 [2.000] -56.1346 [2.000] -18.5169 [2.000] -18.4126 [2.000] -17.9368 [2.000] -[kpt 25 5 1] -17.8170 [2.000] -17.7449 [2.000] -17.7167 [2.000] 17.3280 [2.000] 18.1309 [2.000] -[kpt 25 5 2] 19.5170 [2.000] 20.2214 [2.000] 22.5926 [2.000] 23.1588 [2.000] 23.4060 [2.000] -[kpt 25 5 3] 24.8397 [0.000] 26.5461 [0.000] 26.5532 [0.000] 27.1611 [0.000] 28.6362 [0.000] -[kpt 25 5 4] 34.9932 [0.000] 37.3388 [0.000] 39.2821 [0.000] 40.8708 [0.000] 40.8756 [0.000] +[kpt 25 5 0] -56.1771 [2.000] -56.1540 [2.000] -18.5323 [2.000] -18.4279 [2.000] -17.9533 [2.000] +[kpt 25 5 1] -17.8324 [2.000] -17.7619 [2.000] -17.7322 [2.000] 17.3253 [2.000] 18.1280 [2.000] +[kpt 25 5 2] 19.5125 [2.000] 20.2169 [2.000] 22.5882 [2.000] 23.1512 [2.000] 23.4030 [2.000] +[kpt 25 5 3] 24.8317 [0.000] 26.5375 [0.000] 26.5449 [0.000] 27.1520 [0.000] 28.6279 [0.000] +[kpt 25 5 4] 34.9897 [0.000] 37.3342 [0.000] 39.2787 [0.000] 40.8689 [0.000] 40.8727 [0.000] @@ -1466,11 +1466,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 25]: 0.357143 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 26]: 0.357143 0.500000 0.125000 -[kpt 26 5 0] -56.1506 [2.000] -56.1155 [2.000] -18.4896 [2.000] -18.3300 [2.000] -18.1389 [2.000] -[kpt 26 5 1] -17.9930 [2.000] -17.8059 [2.000] -17.7443 [2.000] 17.9911 [2.000] 18.6086 [2.000] -[kpt 26 5 2] 19.1618 [2.000] 20.5368 [2.000] 21.5966 [2.000] 22.5730 [2.000] 23.0416 [2.000] -[kpt 26 5 3] 26.1949 [0.000] 27.0369 [0.000] 27.4935 [0.000] 29.2200 [0.000] 31.9191 [0.000] -[kpt 26 5 4] 33.3887 [0.000] 34.6529 [0.000] 36.6778 [0.000] 38.3824 [0.000] 39.3032 [0.000] +[kpt 26 5 0] -56.1700 [2.000] -56.1350 [2.000] -18.5045 [2.000] -18.3451 [2.000] -18.1555 [2.000] +[kpt 26 5 1] -18.0085 [2.000] -17.8223 [2.000] -17.7605 [2.000] 17.9880 [2.000] 18.6052 [2.000] +[kpt 26 5 2] 19.1579 [2.000] 20.5326 [2.000] 21.5903 [2.000] 22.5680 [2.000] 23.0353 [2.000] +[kpt 26 5 3] 26.1868 [0.000] 27.0270 [0.000] 27.4844 [0.000] 29.2116 [0.000] 31.9137 [0.000] +[kpt 26 5 4] 33.3845 [0.000] 34.6509 [0.000] 36.6728 [0.000] 38.3850 [0.000] 39.3010 [0.000] @@ -1478,11 +1478,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 26]: 0.357143 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 27]: 0.357143 0.500000 0.375000 -[kpt 27 5 0] -56.1403 [2.000] -56.1257 [2.000] -18.5578 [2.000] -18.4842 [2.000] -18.0191 [2.000] -[kpt 27 5 1] -17.9099 [2.000] -17.8102 [2.000] -17.7093 [2.000] 17.7524 [2.000] 18.4880 [2.000] -[kpt 27 5 2] 19.5750 [2.000] 20.4680 [2.000] 21.5464 [2.000] 22.9010 [2.000] 23.7775 [0.000] -[kpt 27 5 3] 24.7575 [0.000] 26.7018 [0.000] 28.0142 [0.000] 29.1453 [0.000] 30.1149 [0.000] -[kpt 27 5 4] 33.9036 [0.000] 35.3658 [0.000] 37.8508 [0.000] 39.8023 [0.000] 40.2160 [0.000] +[kpt 27 5 0] -56.1598 [2.000] -56.1452 [2.000] -18.5729 [2.000] -18.4994 [2.000] -18.0348 [2.000] +[kpt 27 5 1] -17.9257 [2.000] -17.8264 [2.000] -17.7259 [2.000] 17.7490 [2.000] 18.4847 [2.000] +[kpt 27 5 2] 19.5706 [2.000] 20.4638 [2.000] 21.5409 [2.000] 22.8972 [2.000] 23.7717 [0.000] +[kpt 27 5 3] 24.7497 [0.000] 26.6926 [0.000] 28.0037 [0.000] 29.1378 [0.000] 30.1086 [0.000] +[kpt 27 5 4] 33.8986 [0.000] 35.3614 [0.000] 37.8472 [0.000] 39.7996 [0.000] 40.2136 [0.000] @@ -1490,11 +1490,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 27]: 0.357143 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 28]: 0.357143 -0.357143 0.125000 -[kpt 28 5 0] -56.1291 [2.000] -56.1205 [2.000] -18.3870 [2.000] -18.2609 [2.000] -18.2473 [2.000] -[kpt 28 5 1] -18.0062 [2.000] -17.9543 [2.000] -17.8747 [2.000] 18.6165 [2.000] 19.4463 [2.000] -[kpt 28 5 2] 19.6238 [2.000] 20.2995 [2.000] 21.4489 [2.000] 21.6920 [2.000] 23.5210 [2.000] -[kpt 28 5 3] 26.4746 [0.000] 26.5496 [0.000] 27.0153 [0.000] 30.2287 [0.000] 30.2838 [0.000] -[kpt 28 5 4] 32.5017 [0.000] 37.1493 [0.000] 37.6234 [0.000] 39.0879 [0.000] 40.3345 [0.000] +[kpt 28 5 0] -56.1486 [2.000] -56.1399 [2.000] -18.4020 [2.000] -18.2761 [2.000] -18.2626 [2.000] +[kpt 28 5 1] -18.0215 [2.000] -17.9711 [2.000] -17.8916 [2.000] 18.6118 [2.000] 19.4427 [2.000] +[kpt 28 5 2] 19.6201 [2.000] 20.2959 [2.000] 21.4434 [2.000] 21.6867 [2.000] 23.5151 [2.000] +[kpt 28 5 3] 26.4656 [0.000] 26.5401 [0.000] 27.0058 [0.000] 30.2252 [0.000] 30.2799 [0.000] +[kpt 28 5 4] 32.4962 [0.000] 37.1452 [0.000] 37.6183 [0.000] 39.0886 [0.000] 40.3393 [0.000] @@ -1502,11 +1502,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 28]: 0.357143 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 29]: 0.357143 -0.357143 0.375000 -[kpt 29 5 0] -56.1266 [2.000] -56.1230 [2.000] -18.4514 [2.000] -18.4256 [2.000] -18.2371 [2.000] -[kpt 29 5 1] -18.1070 [2.000] -17.7615 [2.000] -17.7323 [2.000] 18.8740 [2.000] 19.2610 [2.000] -[kpt 29 5 2] 19.8141 [2.000] 20.1566 [2.000] 21.4440 [2.000] 21.6080 [2.000] 23.4970 [2.000] -[kpt 29 5 3] 24.4008 [0.000] 26.8150 [0.000] 27.1360 [0.000] 31.6417 [0.000] 31.9619 [0.000] -[kpt 29 5 4] 34.3045 [0.000] 35.0972 [0.000] 35.4357 [0.000] 37.3347 [0.000] 42.1513 [0.000] +[kpt 29 5 0] -56.1460 [2.000] -56.1425 [2.000] -18.4668 [2.000] -18.4410 [2.000] -18.2522 [2.000] +[kpt 29 5 1] -18.1222 [2.000] -17.7783 [2.000] -17.7491 [2.000] 18.8696 [2.000] 19.2562 [2.000] +[kpt 29 5 2] 19.8093 [2.000] 20.1528 [2.000] 21.4406 [2.000] 21.6046 [2.000] 23.4907 [2.000] +[kpt 29 5 3] 24.3931 [0.000] 26.8056 [0.000] 27.1264 [0.000] 31.6367 [0.000] 31.9569 [0.000] +[kpt 29 5 4] 34.2987 [0.000] 35.0917 [0.000] 35.4294 [0.000] 37.3290 [0.000] 42.1498 [0.000] @@ -1514,11 +1514,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 29]: 0.357143 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 30]: 0.500000 0.500000 0.125000 -[kpt 30 5 0] -56.1504 [2.000] -56.1156 [2.000] -18.5748 [2.000] -18.3902 [2.000] -18.1313 [2.000] -[kpt 30 5 1] -17.9323 [2.000] -17.7851 [2.000] -17.6746 [2.000] 17.5176 [2.000] 17.8442 [2.000] -[kpt 30 5 2] 19.0346 [2.000] 20.8027 [2.000] 21.8952 [2.000] 22.9731 [2.000] 23.4524 [2.000] -[kpt 30 5 3] 27.3390 [0.000] 27.7063 [0.000] 28.0496 [0.000] 29.2638 [0.000] 30.3946 [0.000] -[kpt 30 5 4] 33.4821 [0.000] 35.0939 [0.000] 36.2192 [0.000] 37.2869 [0.000] 37.3294 [0.000] +[kpt 30 5 0] -56.1699 [2.000] -56.1351 [2.000] -18.5896 [2.000] -18.4052 [2.000] -18.1482 [2.000] +[kpt 30 5 1] -17.9476 [2.000] -17.8024 [2.000] -17.6901 [2.000] 17.5147 [2.000] 17.8411 [2.000] +[kpt 30 5 2] 19.0306 [2.000] 20.7982 [2.000] 21.8880 [2.000] 22.9665 [2.000] 23.4484 [2.000] +[kpt 30 5 3] 27.3292 [0.000] 27.6966 [0.000] 28.0402 [0.000] 29.2551 [0.000] 30.3891 [0.000] +[kpt 30 5 4] 33.4792 [0.000] 35.0886 [0.000] 36.2179 [0.000] 37.2907 [0.000] 37.3279 [0.000] @@ -1526,20 +1526,42 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 30]: 0.500000 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 31]: 0.500000 0.500000 0.375000 -[kpt 31 5 0] -56.1402 [2.000] -56.1258 [2.000] -18.6383 [2.000] -18.5541 [2.000] -17.9056 [2.000] -[kpt 31 5 1] -17.8579 [2.000] -17.7696 [2.000] -17.7512 [2.000] 17.1992 [2.000] 17.8464 [2.000] -[kpt 31 5 2] 19.4112 [2.000] 19.8970 [2.000] 23.0600 [2.000] 23.4776 [2.000] 25.1586 [0.000] -[kpt 31 5 3] 25.2274 [0.000] 27.7630 [0.000] 27.8505 [0.000] 27.9319 [0.000] 29.1650 [0.000] -[kpt 31 5 4] 33.4943 [0.000] 33.9840 [0.000] 39.1909 [0.000] 39.3373 [0.000] 39.3523 [0.000] +[kpt 31 5 0] -56.1597 [2.000] -56.1453 [2.000] -18.6533 [2.000] -18.5692 [2.000] -17.9224 [2.000] +[kpt 31 5 1] -17.8733 [2.000] -17.7867 [2.000] -17.7667 [2.000] 17.1961 [2.000] 17.8435 [2.000] +[kpt 31 5 2] 19.4063 [2.000] 19.8927 [2.000] 23.0523 [2.000] 23.4729 [2.000] 25.1499 [0.000] +[kpt 31 5 3] 25.2264 [0.000] 27.7537 [0.000] 27.8400 [0.000] 27.9226 [0.000] 29.1586 [0.000] +[kpt 31 5 4] 33.4900 [0.000] 33.9783 [0.000] 39.1888 [0.000] 39.3347 [0.000] 39.3509 [0.000] Total charge in supercell = 30.00000000 - quench: [md: 0/100 scf: 5/100 step time: 1.17 scf time: 5.76 secs RMS[dV]: 1.64e-04 ] + quench: [md: 0/100 scf: 5/100 step time: 2.06 scf time: 16.14 secs RMS[dV]: 3.12e-03 ] -average potential = -5.10e-16 +average potential = -8.72e-16 +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps + +FERMI ENERGY = 23.67871233 eV +@@ EIGENVALUE SUM = -5.671827 Ha +@@ ION_ION = -139.642908 Ha +@@ ELECTROSTATIC = -19.766206 Ha +@@ VXC = -22.365234 Ha +@@ EXC = -17.134260 Ha +@@ TOTAL ENERGY = -159.849968 Ha +@@ estimated error = 8.07e-06 Ha +Charge density mixing: Broyden + quench: [md: 0/100 scf: 6/100 step time: 2.80 scf time: 18.94 secs RMS[dV]: 5.04e-04 ] + + +average potential = -1.37e-15 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -1549,63 +1571,494 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 23.68171250 eV -@@ EIGENVALUE SUM = -5.665441 Ha +FERMI ENERGY = 23.68178924 eV +@@ EIGENVALUE SUM = -5.664740 Ha @@ ION_ION = -139.642908 Ha -@@ ELECTROSTATIC = -19.772956 Ha -@@ VXC = -22.366964 Ha -@@ EXC = -17.135626 Ha +@@ ELECTROSTATIC = -19.773686 Ha +@@ VXC = -22.367116 Ha +@@ EXC = -17.135749 Ha @@ TOTAL ENERGY = -159.849967 Ha -@@ estimated error = 1.58e-07 Ha +@@ estimated error = 2.41e-06 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 6/100 step time: 0.69 scf time: 6.45 secs RMS[dV]: 5.87e-05 ] + quench: [md: 0/100 scf: 7/100 step time: 2.23 scf time: 21.16 secs RMS[dV]: 1.79e-04 ] -average potential = 3.04e-16 -Davidson converged in 3 steps -Davidson converged in 4 steps +average potential = -2.55e-15 +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 4 steps -Davidson converged in 3 steps -Davidson converged in 4 steps Davidson converged in 4 steps -FERMI ENERGY = 23.68158067 eV -@@ EIGENVALUE SUM = -5.665656 Ha +FERMI ENERGY = 23.68158104 eV +@@ EIGENVALUE SUM = -5.665480 Ha @@ ION_ION = -139.642908 Ha -@@ ELECTROSTATIC = -19.772731 Ha +@@ ELECTROSTATIC = -19.772912 Ha @@ VXC = -22.366936 Ha -@@ EXC = -17.135608 Ha +@@ EXC = -17.135604 Ha @@ TOTAL ENERGY = -159.849967 Ha -@@ estimated error = 5.18e-09 Ha +@@ estimated error = 1.13e-07 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 7/100 step time: 1.01 scf time: 7.46 secs RMS[dV]: 1.28e-05 ] + quench: [md: 0/100 scf: 8/100 step time: 2.73 scf time: 23.89 secs RMS[dV]: 4.00e-05 ] -average potential = -1.48e-16 +average potential = 1.53e-15 +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps + +FERMI ENERGY = 23.68150885 eV +@@ EIGENVALUE SUM = -5.665727 Ha +@@ ION_ION = -139.642908 Ha +@@ ELECTROSTATIC = -19.772653 Ha +@@ VXC = -22.366890 Ha +@@ EXC = -17.135568 Ha +@@ TOTAL ENERGY = -159.849967 Ha +@@ estimated error = 1.39e-08 Ha +Charge density mixing: Broyden + quench: [md: 0/100 scf: 9/100 step time: 2.36 scf time: 26.25 secs RMS[dV]: 1.56e-05 ] + + +average potential = -9.87e-16 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps -FERMI ENERGY = 23.68159555 eV -@@ EIGENVALUE SUM = -5.665644 Ha +FERMI ENERGY = 23.68166389 eV +@@ EIGENVALUE SUM = -5.665506 Ha @@ ION_ION = -139.642908 Ha -@@ ELECTROSTATIC = -19.772744 Ha -@@ VXC = -22.366949 Ha -@@ EXC = -17.135619 Ha +@@ ELECTROSTATIC = -19.772889 Ha +@@ VXC = -22.366981 Ha +@@ EXC = -17.135644 Ha @@ TOTAL ENERGY = -159.849967 Ha -@@ estimated error = 7.36e-10 Ha +@@ estimated error = 7.40e-09 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 8/100 step time: 0.67 scf time: 8.12 secs RMS[dV]: 3.79e-06 ] +WriteRestart: Output file given as /dev/null, no restart data written ... + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.071429 0.071429 0.125000 + +[kpt 0 10 0] -56.2498 [2.000] -56.1462 [2.000] -18.6352 [2.000] -17.7196 [2.000] -17.6908 [2.000] +[kpt 0 10 1] -17.5958 [2.000] -17.5342 [2.000] -17.5296 [2.000] 14.2495 [2.000] 17.3201 [2.000] +[kpt 0 10 2] 21.6135 [2.000] 22.1822 [2.000] 22.2440 [2.000] 22.4803 [2.000] 22.9728 [2.000] +[kpt 0 10 3] 23.3352 [2.000] 23.9539 [0.000] 23.9885 [0.000] 27.0480 [0.000] 27.6159 [0.000] +[kpt 0 10 4] 34.1666 [0.000] 37.1210 [0.000] 40.1537 [0.000] 40.2404 [0.000] 43.0680 [0.000] + + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.071429 0.071429 0.375000 + +[kpt 1 10 0] -56.2196 [2.000] -56.1767 [2.000] -18.3405 [2.000] -17.9075 [2.000] -17.6681 [2.000] +[kpt 1 10 1] -17.6439 [2.000] -17.5946 [2.000] -17.5771 [2.000] 15.5410 [2.000] 17.0292 [2.000] +[kpt 1 10 2] 21.2158 [2.000] 21.3039 [2.000] 21.7451 [2.000] 22.0059 [2.000] 22.3737 [2.000] +[kpt 1 10 3] 22.3807 [2.000] 25.3646 [0.000] 25.4277 [0.000] 26.6684 [0.000] 26.8319 [0.000] +[kpt 1 10 4] 36.7603 [0.000] 37.6542 [0.000] 38.6546 [0.000] 42.3290 [0.000] 42.5092 [0.000] + + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.071429 0.214286 0.125000 + +[kpt 2 10 0] -56.2248 [2.000] -56.1348 [2.000] -18.5426 [2.000] -17.9269 [2.000] -17.8517 [2.000] +[kpt 2 10 1] -17.7406 [2.000] -17.5818 [2.000] -17.5731 [2.000] 15.3668 [2.000] 18.3025 [2.000] +[kpt 2 10 2] 20.7285 [2.000] 20.9713 [2.000] 22.1130 [2.000] 22.5477 [2.000] 23.0537 [2.000] +[kpt 2 10 3] 23.5496 [2.000] 23.9945 [0.000] 24.2647 [0.000] 27.3238 [0.000] 29.8616 [0.000] +[kpt 2 10 4] 34.0822 [0.000] 39.1919 [0.000] 40.1108 [0.000] 41.1514 [0.000] 41.7021 [0.000] + + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.071429 0.214286 0.375000 + +[kpt 3 10 0] -56.1986 [2.000] -56.1613 [2.000] -18.3382 [2.000] -18.0434 [2.000] -17.8243 [2.000] +[kpt 3 10 1] -17.7297 [2.000] -17.6634 [2.000] -17.6331 [2.000] 16.5045 [2.000] 18.0513 [2.000] +[kpt 3 10 2] 20.0829 [2.000] 20.8350 [2.000] 21.3267 [2.000] 22.2010 [2.000] 22.7738 [2.000] +[kpt 3 10 3] 23.2305 [2.000] 25.2131 [0.000] 25.6185 [0.000] 26.6238 [0.000] 27.6596 [0.000] +[kpt 3 10 4] 37.0546 [0.000] 38.6653 [0.000] 40.2593 [0.000] 41.6317 [0.000] 41.8435 [0.000] + + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.071429 0.357143 0.125000 + +[kpt 4 10 0] -56.1817 [2.000] -56.1195 [2.000] -18.4216 [2.000] -18.2338 [2.000] -18.1512 [2.000] +[kpt 4 10 1] -17.8776 [2.000] -17.6781 [2.000] -17.6477 [2.000] 17.1136 [2.000] 18.6040 [2.000] +[kpt 4 10 2] 19.4556 [2.000] 20.6439 [2.000] 21.8156 [2.000] 22.3311 [2.000] 22.8373 [2.000] +[kpt 4 10 3] 25.0187 [0.000] 25.8123 [0.000] 26.3225 [0.000] 27.6273 [0.000] 31.7262 [0.000] +[kpt 4 10 4] 34.1054 [0.000] 36.8054 [0.000] 38.3489 [0.000] 38.6328 [0.000] 41.8198 [0.000] + + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.071429 0.357143 0.375000 + +[kpt 5 10 0] -56.1635 [2.000] -56.1378 [2.000] -18.4591 [2.000] -18.3429 [2.000] -17.9419 [2.000] +[kpt 5 10 1] -17.8245 [2.000] -17.7460 [2.000] -17.6942 [2.000] 17.4458 [2.000] 18.3823 [2.000] +[kpt 5 10 2] 19.5855 [2.000] 20.4573 [2.000] 21.8681 [2.000] 22.5151 [2.000] 23.2104 [2.000] +[kpt 5 10 3] 24.5093 [0.000] 26.1997 [0.000] 26.4655 [0.000] 27.1413 [0.000] 28.6073 [0.000] +[kpt 5 10 4] 35.5982 [0.000] 38.3483 [0.000] 39.4660 [0.000] 40.8655 [0.000] 41.2201 [0.000] + + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.071429 0.500000 0.125000 + +[kpt 6 10 0] -56.1498 [2.000] -56.1148 [2.000] -18.5515 [2.000] -18.3700 [2.000] -18.1341 [2.000] +[kpt 6 10 1] -17.9492 [2.000] -17.7872 [2.000] -17.6967 [2.000] 17.6399 [2.000] 18.0491 [2.000] +[kpt 6 10 2] 19.0925 [2.000] 20.7413 [2.000] 21.7684 [2.000] 23.0386 [2.000] 23.1854 [2.000] +[kpt 6 10 3] 27.1638 [0.000] 27.5124 [0.000] 27.5892 [0.000] 29.0958 [0.000] 31.1316 [0.000] +[kpt 6 10 4] 33.3948 [0.000] 35.1743 [0.000] 35.9791 [0.000] 37.5858 [0.000] 38.1366 [0.000] + + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.071429 0.500000 0.375000 + +[kpt 7 10 0] -56.1395 [2.000] -56.1251 [2.000] -18.6157 [2.000] -18.5332 [2.000] -17.9476 [2.000] +[kpt 7 10 1] -17.8417 [2.000] -17.8149 [2.000] -17.7243 [2.000] 17.3459 [2.000] 18.0298 [2.000] +[kpt 7 10 2] 19.4556 [2.000] 20.0476 [2.000] 22.3711 [2.000] 23.8576 [0.000] 24.2476 [0.000] +[kpt 7 10 3] 25.2733 [0.000] 27.2717 [0.000] 27.8897 [0.000] 28.3305 [0.000] 29.6088 [0.000] +[kpt 7 10 4] 33.5986 [0.000] 34.4440 [0.000] 38.5439 [0.000] 39.4473 [0.000] 39.9643 [0.000] + + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.071429 -0.357143 0.125000 + +[kpt 8 10 0] -56.1621 [2.000] -56.1156 [2.000] -18.4860 [2.000] -18.3096 [2.000] -18.1804 [2.000] +[kpt 8 10 1] -17.9257 [2.000] -17.7383 [2.000] -17.6793 [2.000] 17.5516 [2.000] 18.2735 [2.000] +[kpt 8 10 2] 19.1654 [2.000] 20.6606 [2.000] 21.9198 [2.000] 22.6996 [2.000] 22.8878 [2.000] +[kpt 8 10 3] 26.2039 [0.000] 26.8908 [0.000] 27.2007 [0.000] 28.0772 [0.000] 32.1286 [0.000] +[kpt 8 10 4] 33.2840 [0.000] 36.0717 [0.000] 36.6594 [0.000] 37.9331 [0.000] 39.6546 [0.000] + + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.071429 -0.357143 0.375000 + +[kpt 9 10 0] -56.1485 [2.000] -56.1292 [2.000] -18.5552 [2.000] -18.4659 [2.000] -17.9455 [2.000] +[kpt 9 10 1] -17.8474 [2.000] -17.7847 [2.000] -17.7128 [2.000] 17.4297 [2.000] 18.1645 [2.000] +[kpt 9 10 2] 19.4961 [2.000] 20.2069 [2.000] 22.3634 [2.000] 23.2653 [2.000] 23.7119 [0.001] +[kpt 9 10 3] 24.8942 [0.000] 26.6399 [0.000] 27.5296 [0.000] 27.8063 [0.000] 29.0141 [0.000] +[kpt 9 10 4] 34.4348 [0.000] 36.2937 [0.000] 39.0016 [0.000] 39.7870 [0.000] 40.6185 [0.000] + + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.071429 -0.214286 0.125000 + +[kpt 10 10 0] -56.2039 [2.000] -56.1265 [2.000] -18.4675 [2.000] -18.0957 [2.000] -18.0075 [2.000] +[kpt 10 10 1] -17.8127 [2.000] -17.6253 [2.000] -17.6088 [2.000] 16.2787 [2.000] 18.7440 [2.000] +[kpt 10 10 2] 20.0915 [2.000] 20.5389 [2.000] 21.7047 [2.000] 22.4211 [2.000] 23.0268 [2.000] +[kpt 10 10 3] 24.1274 [0.000] 24.6732 [0.000] 25.2035 [0.000] 27.4732 [0.000] 31.0115 [0.000] +[kpt 10 10 4] 34.0607 [0.000] 38.5085 [0.000] 39.4711 [0.000] 40.1436 [0.000] 41.7660 [0.000] + + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.071429 -0.214286 0.375000 + +[kpt 11 10 0] -56.1813 [2.000] -56.1493 [2.000] -18.3749 [2.000] -18.1888 [2.000] -17.9074 [2.000] +[kpt 11 10 1] -17.7812 [2.000] -17.7037 [2.000] -17.6682 [2.000] 17.1282 [2.000] 18.4927 [2.000] +[kpt 11 10 2] 19.7202 [2.000] 20.6271 [2.000] 21.2838 [2.000] 22.1411 [2.000] 23.0866 [2.000] +[kpt 11 10 3] 23.9215 [0.000] 25.5628 [0.000] 25.8958 [0.000] 26.7046 [0.000] 28.1848 [0.000] +[kpt 11 10 4] 36.4527 [0.000] 39.2649 [0.000] 40.4515 [0.000] 41.1467 [0.000] 41.7227 [0.000] + + + -average potential = -9.21e-16 +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.071429 -0.071429 0.125000 + +[kpt 12 10 0] -56.2410 [2.000] -56.1420 [2.000] -18.6028 [2.000] -17.7933 [2.000] -17.7340 [2.000] +[kpt 12 10 1] -17.6637 [2.000] -17.5480 [2.000] -17.5476 [2.000] 14.6427 [2.000] 17.6891 [2.000] +[kpt 12 10 2] 21.2266 [2.000] 21.8670 [2.000] 22.3369 [2.000] 22.5126 [2.000] 22.9208 [2.000] +[kpt 12 10 3] 23.2535 [2.000] 23.8255 [0.000] 23.9635 [0.000] 27.1672 [0.000] 28.5736 [0.000] +[kpt 12 10 4] 34.1519 [0.000] 37.9417 [0.000] 40.6176 [0.000] 40.6278 [0.000] 42.2781 [0.000] + + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.071429 -0.071429 0.375000 + +[kpt 13 10 0] -56.2121 [2.000] -56.1711 [2.000] -18.3355 [2.000] -17.9473 [2.000] -17.7289 [2.000] +[kpt 13 10 1] -17.6756 [2.000] -17.6265 [2.000] -17.5980 [2.000] 15.8957 [2.000] 17.4134 [2.000] +[kpt 13 10 2] 20.6921 [2.000] 21.1278 [2.000] 21.5571 [2.000] 22.2661 [2.000] 22.4141 [2.000] +[kpt 13 10 3] 22.6719 [2.000] 25.2610 [0.000] 25.4642 [0.000] 26.6510 [0.000] 27.1466 [0.000] +[kpt 13 10 4] 37.4900 [0.000] 37.5132 [0.000] 39.2426 [0.000] 42.3236 [0.000] 42.4385 [0.000] + + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.214286 0.214286 0.125000 + +[kpt 14 10 0] -56.2175 [2.000] -56.1317 [2.000] -18.5158 [2.000] -18.0055 [2.000] -17.8880 [2.000] +[kpt 14 10 1] -17.7808 [2.000] -17.5914 [2.000] -17.5788 [2.000] 15.6783 [2.000] 18.4355 [2.000] +[kpt 14 10 2] 20.6077 [2.000] 20.7476 [2.000] 21.8474 [2.000] 22.7760 [2.000] 22.9614 [2.000] +[kpt 14 10 3] 23.8787 [0.000] 24.1371 [0.000] 24.3623 [0.000] 27.4565 [0.000] 30.2684 [0.000] +[kpt 14 10 4] 34.0316 [0.000] 39.2111 [0.000] 39.5556 [0.000] 41.5757 [0.000] 41.5892 [0.000] + + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.214286 0.214286 0.375000 + +[kpt 15 10 0] -56.1925 [2.000] -56.1570 [2.000] -18.3489 [2.000] -18.0972 [2.000] -17.8675 [2.000] +[kpt 15 10 1] -17.7222 [2.000] -17.6980 [2.000] -17.6386 [2.000] 16.7206 [2.000] 18.2059 [2.000] +[kpt 15 10 2] 19.9205 [2.000] 20.7442 [2.000] 21.3545 [2.000] 22.2684 [2.000] 22.8867 [2.000] +[kpt 15 10 3] 23.4913 [2.000] 25.2658 [0.000] 25.6370 [0.000] 26.6731 [0.000] 27.7952 [0.000] +[kpt 15 10 4] 36.7515 [0.000] 39.0338 [0.000] 40.4153 [0.000] 41.3341 [0.000] 42.1100 [0.000] + + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.214286 0.357143 0.125000 + +[kpt 16 10 0] -56.1863 [2.000] -56.1207 [2.000] -18.4112 [2.000] -18.1857 [2.000] -18.1227 [2.000] +[kpt 16 10 1] -17.8716 [2.000] -17.6946 [2.000] -17.6505 [2.000] 17.1035 [2.000] 19.1884 [2.000] +[kpt 16 10 2] 19.5691 [2.000] 20.1526 [2.000] 21.6227 [2.000] 22.1268 [2.000] 22.8844 [2.000] +[kpt 16 10 3] 24.3230 [0.000] 25.7861 [0.000] 26.3056 [0.000] 27.4872 [0.000] 31.7741 [0.000] +[kpt 16 10 4] 34.3009 [0.000] 37.4044 [0.000] 37.9178 [0.000] 39.4815 [0.000] 41.8703 [0.000] + + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.214286 0.357143 0.375000 + +[kpt 17 10 0] -56.1671 [2.000] -56.1400 [2.000] -18.4145 [2.000] -18.2933 [2.000] -17.9296 [2.000] +[kpt 17 10 1] -17.8696 [2.000] -17.7466 [2.000] -17.6830 [2.000] 17.6497 [2.000] 18.6706 [2.000] +[kpt 17 10 2] 19.8259 [2.000] 20.5141 [2.000] 21.2296 [2.000] 21.8362 [2.000] 22.9497 [2.000] +[kpt 17 10 3] 24.2517 [0.000] 26.1811 [0.000] 26.5392 [0.000] 27.1938 [0.000] 28.6923 [0.000] +[kpt 17 10 4] 36.1811 [0.000] 38.6292 [0.000] 39.9493 [0.000] 40.6713 [0.000] 41.4533 [0.000] + + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 18]: 0.214286 0.500000 0.125000 + +[kpt 18 10 0] -56.1499 [2.000] -56.1147 [2.000] -18.4047 [2.000] -18.3332 [2.000] -18.1128 [2.000] +[kpt 18 10 1] -18.0405 [2.000] -17.8525 [2.000] -17.7618 [2.000] 18.4854 [2.000] 18.9536 [2.000] +[kpt 18 10 2] 19.4060 [2.000] 20.1515 [2.000] 21.4881 [2.000] 22.1482 [2.000] 22.8660 [2.000] +[kpt 18 10 3] 25.4566 [0.000] 26.8060 [0.000] 27.4889 [0.000] 29.3286 [0.000] 32.2531 [0.000] +[kpt 18 10 4] 33.6233 [0.000] 34.1125 [0.000] 37.4741 [0.000] 39.2503 [0.000] 39.9009 [0.000] + + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 19]: 0.214286 0.500000 0.375000 + +[kpt 19 10 0] -56.1396 [2.000] -56.1250 [2.000] -18.4912 [2.000] -18.4443 [2.000] -18.0706 [2.000] +[kpt 19 10 1] -17.9848 [2.000] -17.8004 [2.000] -17.7028 [2.000] 18.3019 [2.000] 18.7156 [2.000] +[kpt 19 10 2] 19.9159 [2.000] 20.9134 [2.000] 21.0206 [2.000] 21.8711 [2.000] 23.0798 [2.000] +[kpt 19 10 3] 24.3491 [0.000] 26.6184 [0.000] 28.0831 [0.000] 29.6021 [0.000] 30.4862 [0.000] +[kpt 19 10 4] 34.2668 [0.000] 35.7011 [0.000] 38.0596 [0.000] 39.1589 [0.000] 40.1950 [0.000] + + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 20]: 0.214286 -0.357143 0.125000 + +[kpt 20 10 0] -56.1381 [2.000] -56.1160 [2.000] -18.4527 [2.000] -18.3065 [2.000] -18.1577 [2.000] +[kpt 20 10 1] -18.0110 [2.000] -17.9070 [2.000] -17.8098 [2.000] 18.3859 [2.000] 19.1664 [2.000] +[kpt 20 10 2] 19.3046 [2.000] 20.3840 [2.000] 21.4057 [2.000] 22.1366 [2.000] 23.3254 [2.000] +[kpt 20 10 3] 26.2844 [0.000] 26.7394 [0.000] 27.4608 [0.000] 30.0654 [0.000] 30.8672 [0.000] +[kpt 20 10 4] 33.0278 [0.000] 35.2134 [0.000] 37.2976 [0.000] 39.1210 [0.000] 39.5916 [0.000] + + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 21]: 0.214286 -0.357143 0.375000 + +[kpt 21 10 0] -56.1316 [2.000] -56.1225 [2.000] -18.5173 [2.000] -18.4617 [2.000] -18.1318 [2.000] +[kpt 21 10 1] -18.0161 [2.000] -17.7881 [2.000] -17.7157 [2.000] 18.2520 [2.000] 18.9592 [2.000] +[kpt 21 10 2] 19.8027 [2.000] 20.6109 [2.000] 20.9914 [2.000] 22.2090 [2.000] 23.6792 [1.499] +[kpt 21 10 3] 24.5570 [0.000] 26.7807 [0.000] 27.6340 [0.000] 30.7167 [0.000] 31.3214 [0.000] +[kpt 21 10 4] 33.8368 [0.000] 34.7386 [0.000] 36.6027 [0.000] 38.7394 [0.000] 40.8326 [0.000] + + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 22]: 0.214286 -0.214286 0.125000 + +[kpt 22 10 0] -56.1673 [2.000] -56.1162 [2.000] -18.3728 [2.000] -18.2961 [2.000] -18.1460 [2.000] +[kpt 22 10 1] -17.9571 [2.000] -17.7786 [2.000] -17.7026 [2.000] 17.9961 [2.000] 19.0445 [2.000] +[kpt 22 10 2] 19.7028 [2.000] 19.7899 [2.000] 21.5015 [2.000] 22.3111 [2.000] 22.5216 [2.000] +[kpt 22 10 3] 24.7707 [0.000] 26.8297 [0.000] 26.8854 [0.000] 28.1820 [0.000] 32.5217 [0.000] +[kpt 22 10 4] 33.9226 [0.000] 35.7736 [0.000] 36.8624 [0.000] 39.3852 [0.000] 41.2489 [0.000] + + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 23]: 0.214286 -0.214286 0.375000 + +[kpt 23 10 0] -56.1523 [2.000] -56.1312 [2.000] -18.4557 [2.000] -18.3860 [2.000] -17.9758 [2.000] +[kpt 23 10 1] -17.9457 [2.000] -17.7929 [2.000] -17.6907 [2.000] 18.1388 [2.000] 18.5946 [2.000] +[kpt 23 10 2] 20.1327 [2.000] 20.5149 [2.000] 21.4522 [2.000] 21.5033 [2.000] 22.7210 [2.000] +[kpt 23 10 3] 24.3189 [0.000] 26.4139 [0.000] 27.7537 [0.000] 28.3128 [0.000] 29.2842 [0.000] +[kpt 23 10 4] 35.4736 [0.000] 37.1595 [0.000] 39.2297 [0.000] 40.0935 [0.000] 40.1915 [0.000] + + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 24]: 0.357143 0.357143 0.125000 + +[kpt 24 10 0] -56.1733 [2.000] -56.1175 [2.000] -18.4538 [2.000] -18.2663 [2.000] -18.1966 [2.000] +[kpt 24 10 1] -17.8864 [2.000] -17.6985 [2.000] -17.6441 [2.000] 17.2392 [2.000] 18.2699 [2.000] +[kpt 24 10 2] 19.2920 [2.000] 20.7296 [2.000] 22.1686 [2.000] 22.3584 [2.000] 22.9312 [2.000] +[kpt 24 10 3] 26.1271 [0.000] 26.1546 [0.000] 26.3811 [0.000] 27.7348 [0.000] 31.7806 [0.000] +[kpt 24 10 4] 33.8421 [0.000] 36.1929 [0.000] 38.0102 [0.000] 38.2182 [0.000] 40.5411 [0.000] + + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 25]: 0.357143 0.357143 0.375000 + +[kpt 25 10 0] -56.1570 [2.000] -56.1338 [2.000] -18.5163 [2.000] -18.4120 [2.000] -17.9361 [2.000] +[kpt 25 10 1] -17.8164 [2.000] -17.7442 [2.000] -17.7161 [2.000] 17.3281 [2.000] 18.1311 [2.000] +[kpt 25 10 2] 19.5171 [2.000] 20.2216 [2.000] 22.5928 [2.000] 23.1592 [2.000] 23.4061 [2.000] +[kpt 25 10 3] 24.8402 [0.000] 26.5466 [0.000] 26.5538 [0.000] 27.1617 [0.000] 28.6366 [0.000] +[kpt 25 10 4] 34.9932 [0.000] 37.3388 [0.000] 39.2817 [0.000] 40.8693 [0.000] 40.8744 [0.000] + + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 26]: 0.357143 0.500000 0.125000 + +[kpt 26 10 0] -56.1499 [2.000] -56.1147 [2.000] -18.4890 [2.000] -18.3295 [2.000] -18.1383 [2.000] +[kpt 26 10 1] -17.9924 [2.000] -17.8053 [2.000] -17.7436 [2.000] 17.9912 [2.000] 18.6089 [2.000] +[kpt 26 10 2] 19.1619 [2.000] 20.5370 [2.000] 21.5970 [2.000] 22.5731 [2.000] 23.0421 [2.000] +[kpt 26 10 3] 26.1954 [0.000] 27.0375 [0.000] 27.4941 [0.000] 29.2205 [0.000] 31.9193 [0.000] +[kpt 26 10 4] 33.3888 [0.000] 34.6525 [0.000] 36.6776 [0.000] 38.3824 [0.000] 39.3025 [0.000] + + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 27]: 0.357143 0.500000 0.375000 + +[kpt 27 10 0] -56.1396 [2.000] -56.1250 [2.000] -18.5572 [2.000] -18.4836 [2.000] -18.0185 [2.000] +[kpt 27 10 1] -17.9093 [2.000] -17.8096 [2.000] -17.7086 [2.000] 17.7526 [2.000] 18.4883 [2.000] +[kpt 27 10 2] 19.5752 [2.000] 20.4682 [2.000] 21.5467 [2.000] 22.9011 [2.000] 23.7778 [0.000] +[kpt 27 10 3] 24.7579 [0.000] 26.7023 [0.000] 28.0148 [0.000] 29.1457 [0.000] 30.1152 [0.000] +[kpt 27 10 4] 33.9039 [0.000] 35.3658 [0.000] 37.8500 [0.000] 39.7998 [0.000] 40.2140 [0.000] + + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 28]: 0.357143 -0.357143 0.125000 + +[kpt 28 10 0] -56.1284 [2.000] -56.1197 [2.000] -18.3864 [2.000] -18.2603 [2.000] -18.2467 [2.000] +[kpt 28 10 1] -18.0055 [2.000] -17.9537 [2.000] -17.8740 [2.000] 18.6169 [2.000] 19.4462 [2.000] +[kpt 28 10 2] 19.6238 [2.000] 20.3000 [2.000] 21.4491 [2.000] 21.6921 [2.000] 23.5217 [2.000] +[kpt 28 10 3] 26.4751 [0.000] 26.5502 [0.000] 27.0158 [0.000] 30.2288 [0.000] 30.2840 [0.000] +[kpt 28 10 4] 32.5016 [0.000] 37.1488 [0.000] 37.6229 [0.000] 39.0867 [0.000] 40.3312 [0.000] + + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 29]: 0.357143 -0.357143 0.375000 + +[kpt 29 10 0] -56.1258 [2.000] -56.1223 [2.000] -18.4508 [2.000] -18.4250 [2.000] -18.2365 [2.000] +[kpt 29 10 1] -18.1064 [2.000] -17.7609 [2.000] -17.7317 [2.000] 18.8741 [2.000] 19.2611 [2.000] +[kpt 29 10 2] 19.8144 [2.000] 20.1570 [2.000] 21.4440 [2.000] 21.6080 [2.000] 23.4976 [2.000] +[kpt 29 10 3] 24.4013 [0.000] 26.8156 [0.000] 27.1365 [0.000] 31.6419 [0.000] 31.9617 [0.000] +[kpt 29 10 4] 34.3046 [0.000] 35.0972 [0.000] 35.4355 [0.000] 37.3344 [0.000] 42.1491 [0.000] + + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 30]: 0.500000 0.500000 0.125000 + +[kpt 30 10 0] -56.1497 [2.000] -56.1149 [2.000] -18.5742 [2.000] -18.3897 [2.000] -18.1306 [2.000] +[kpt 30 10 1] -17.9317 [2.000] -17.7844 [2.000] -17.6740 [2.000] 17.5177 [2.000] 17.8445 [2.000] +[kpt 30 10 2] 19.0347 [2.000] 20.8028 [2.000] 21.8956 [2.000] 22.9735 [2.000] 23.4525 [2.000] +[kpt 30 10 3] 27.3396 [0.000] 27.7070 [0.000] 28.0502 [0.000] 29.2643 [0.000] 30.3949 [0.000] +[kpt 30 10 4] 33.4822 [0.000] 35.0938 [0.000] 36.2184 [0.000] 37.2869 [0.000] 37.3287 [0.000] + + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 31]: 0.500000 0.500000 0.375000 + +[kpt 31 10 0] -56.1395 [2.000] -56.1251 [2.000] -18.6377 [2.000] -18.5535 [2.000] -17.9049 [2.000] +[kpt 31 10 1] -17.8573 [2.000] -17.7690 [2.000] -17.7506 [2.000] 17.1994 [2.000] 17.8467 [2.000] +[kpt 31 10 2] 19.4113 [2.000] 19.8973 [2.000] 23.0604 [2.000] 23.4777 [2.000] 25.1590 [0.000] +[kpt 31 10 3] 25.2272 [0.000] 27.7636 [0.000] 27.8512 [0.000] 27.9326 [0.000] 29.1653 [0.000] +[kpt 31 10 4] 33.4945 [0.000] 33.9844 [0.000] 39.1905 [0.000] 39.3371 [0.000] 39.3520 [0.000] + + + + +Total charge in supercell = 30.00000000 + quench: [md: 0/100 scf: 10/100 step time: 2.39 scf time: 28.64 secs RMS[dV]: 1.60e-05 ] + + +average potential = -9.54e-16 +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 3 steps + +FERMI ENERGY = 23.68161928 eV +@@ EIGENVALUE SUM = -5.665619 Ha +@@ ION_ION = -139.642908 Ha +@@ ELECTROSTATIC = -19.772771 Ha +@@ VXC = -22.366957 Ha +@@ EXC = -17.135626 Ha +@@ TOTAL ENERGY = -159.849967 Ha +@@ estimated error = 1.07e-09 Ha +Charge density mixing: Broyden + quench: [md: 0/100 scf: 11/100 step time: 2.40 scf time: 31.04 secs RMS[dV]: 4.18e-06 ] + + +average potential = 4.44e-16 Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps @@ -1615,33 +2068,33 @@ Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 23.68160539 eV -@@ EIGENVALUE SUM = -5.665634 Ha +FERMI ENERGY = 23.68159844 eV +@@ EIGENVALUE SUM = -5.665651 Ha @@ ION_ION = -139.642908 Ha -@@ ELECTROSTATIC = -19.772756 Ha -@@ VXC = -22.366958 Ha -@@ EXC = -17.135627 Ha +@@ ELECTROSTATIC = -19.772738 Ha +@@ VXC = -22.366952 Ha +@@ EXC = -17.135622 Ha @@ TOTAL ENERGY = -159.849967 Ha -@@ estimated error = 1.24e-10 Ha +@@ estimated error = 1.54e-10 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 9/100 step time: 0.83 scf time: 8.96 secs RMS[dV]: 2.18e-06 ] + quench: [md: 0/100 scf: 12/100 step time: 2.59 scf time: 33.63 secs RMS[dV]: 1.85e-06 ] - Convergence criterion reached: Energy variation (2.93e-12) is lower than threshold (1.00e-10) + Convergence criterion reached: Energy variation (4.11e-11) is lower than threshold (1.00e-10) potential convergence has been achieved. stopping ... -[ 0 10 10 10 ] Quench.cpp: final total energy = -159.84996716 Ha +[ 0 13 13 35 ] Quench.cpp: final total energy = -159.84996716 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.071429 0.071429 0.125000 -[kpt 0 10 0] -56.2500 [2.000] -56.1464 [2.000] -18.6354 [2.000] -17.7198 [2.000] -17.6910 [2.000] -[kpt 0 10 1] -17.5960 [2.000] -17.5343 [2.000] -17.5297 [2.000] 14.2495 [2.000] 17.3201 [2.000] -[kpt 0 10 2] 21.6134 [2.000] 22.1821 [2.000] 22.2440 [2.000] 22.4802 [2.000] 22.9727 [2.000] -[kpt 0 10 3] 23.3351 [2.000] 23.9538 [0.000] 23.9884 [0.000] 27.0479 [0.000] 27.6159 [0.000] -[kpt 0 10 4] 34.1666 [0.000] 37.1210 [0.000] 40.1536 [0.000] 40.2403 [0.000] 43.0673 [0.000] +[kpt 0 13 0] -56.2500 [2.000] -56.1464 [2.000] -18.6354 [2.000] -17.7198 [2.000] -17.6910 [2.000] +[kpt 0 13 1] -17.5960 [2.000] -17.5344 [2.000] -17.5298 [2.000] 14.2495 [2.000] 17.3201 [2.000] +[kpt 0 13 2] 21.6134 [2.000] 22.1821 [2.000] 22.2440 [2.000] 22.4802 [2.000] 22.9727 [2.000] +[kpt 0 13 3] 23.3351 [2.000] 23.9538 [0.000] 23.9884 [0.000] 27.0479 [0.000] 27.6158 [0.000] +[kpt 0 13 4] 34.1666 [0.000] 37.1209 [0.000] 40.1536 [0.000] 40.2403 [0.000] 43.0674 [0.000] @@ -1649,11 +2102,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.071429 0.071429 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.071429 0.071429 0.375000 -[kpt 1 10 0] -56.2198 [2.000] -56.1769 [2.000] -18.3407 [2.000] -17.9077 [2.000] -17.6683 [2.000] -[kpt 1 10 1] -17.6441 [2.000] -17.5948 [2.000] -17.5773 [2.000] 15.5410 [2.000] 17.0292 [2.000] -[kpt 1 10 2] 21.2158 [2.000] 21.3039 [2.000] 21.7450 [2.000] 22.0059 [2.000] 22.3737 [2.000] -[kpt 1 10 3] 22.3806 [2.000] 25.3645 [0.000] 25.4276 [0.000] 26.6684 [0.000] 26.8318 [0.000] -[kpt 1 10 4] 36.7603 [0.000] 37.6542 [0.000] 38.6546 [0.000] 42.3283 [0.000] 42.5071 [0.000] +[kpt 1 13 0] -56.2198 [2.000] -56.1769 [2.000] -18.3407 [2.000] -17.9077 [2.000] -17.6683 [2.000] +[kpt 1 13 1] -17.6441 [2.000] -17.5948 [2.000] -17.5773 [2.000] 15.5410 [2.000] 17.0292 [2.000] +[kpt 1 13 2] 21.2158 [2.000] 21.3039 [2.000] 21.7450 [2.000] 22.0059 [2.000] 22.3737 [2.000] +[kpt 1 13 3] 22.3806 [2.000] 25.3645 [0.000] 25.4276 [0.000] 26.6683 [0.000] 26.8318 [0.000] +[kpt 1 13 4] 36.7603 [0.000] 37.6542 [0.000] 38.6545 [0.000] 42.3288 [0.000] 42.5081 [0.000] @@ -1661,11 +2114,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.071429 0.071429 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.071429 0.214286 0.125000 -[kpt 2 10 0] -56.2251 [2.000] -56.1350 [2.000] -18.5428 [2.000] -17.9271 [2.000] -17.8518 [2.000] -[kpt 2 10 1] -17.7408 [2.000] -17.5820 [2.000] -17.5733 [2.000] 15.3668 [2.000] 18.3024 [2.000] -[kpt 2 10 2] 20.7284 [2.000] 20.9713 [2.000] 22.1130 [2.000] 22.5477 [2.000] 23.0536 [2.000] -[kpt 2 10 3] 23.5495 [2.000] 23.9945 [0.000] 24.2647 [0.000] 27.3237 [0.000] 29.8616 [0.000] -[kpt 2 10 4] 34.0822 [0.000] 39.1919 [0.000] 40.1108 [0.000] 41.1513 [0.000] 41.7021 [0.000] +[kpt 2 13 0] -56.2251 [2.000] -56.1350 [2.000] -18.5428 [2.000] -17.9271 [2.000] -17.8519 [2.000] +[kpt 2 13 1] -17.7408 [2.000] -17.5820 [2.000] -17.5733 [2.000] 15.3668 [2.000] 18.3024 [2.000] +[kpt 2 13 2] 20.7284 [2.000] 20.9712 [2.000] 22.1130 [2.000] 22.5477 [2.000] 23.0536 [2.000] +[kpt 2 13 3] 23.5495 [2.000] 23.9945 [0.000] 24.2647 [0.000] 27.3237 [0.000] 29.8616 [0.000] +[kpt 2 13 4] 34.0822 [0.000] 39.1918 [0.000] 40.1108 [0.000] 41.1510 [0.000] 41.7019 [0.000] @@ -1673,11 +2126,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.071429 0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.071429 0.214286 0.375000 -[kpt 3 10 0] -56.1988 [2.000] -56.1615 [2.000] -18.3383 [2.000] -18.0436 [2.000] -17.8245 [2.000] -[kpt 3 10 1] -17.7299 [2.000] -17.6636 [2.000] -17.6333 [2.000] 16.5045 [2.000] 18.0513 [2.000] -[kpt 3 10 2] 20.0828 [2.000] 20.8349 [2.000] 21.3266 [2.000] 22.2010 [2.000] 22.7737 [2.000] -[kpt 3 10 3] 23.2305 [2.000] 25.2130 [0.000] 25.6185 [0.000] 26.6237 [0.000] 27.6595 [0.000] -[kpt 3 10 4] 37.0546 [0.000] 38.6654 [0.000] 40.2594 [0.000] 41.6312 [0.000] 41.8440 [0.000] +[kpt 3 13 0] -56.1988 [2.000] -56.1615 [2.000] -18.3384 [2.000] -18.0436 [2.000] -17.8245 [2.000] +[kpt 3 13 1] -17.7299 [2.000] -17.6636 [2.000] -17.6333 [2.000] 16.5045 [2.000] 18.0513 [2.000] +[kpt 3 13 2] 20.0828 [2.000] 20.8349 [2.000] 21.3266 [2.000] 22.2009 [2.000] 22.7737 [2.000] +[kpt 3 13 3] 23.2304 [2.000] 25.2130 [0.000] 25.6185 [0.000] 26.6237 [0.000] 27.6595 [0.000] +[kpt 3 13 4] 37.0546 [0.000] 38.6653 [0.000] 40.2592 [0.000] 41.6310 [0.000] 41.8430 [0.000] @@ -1685,11 +2138,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.071429 0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.071429 0.357143 0.125000 -[kpt 4 10 0] -56.1820 [2.000] -56.1197 [2.000] -18.4218 [2.000] -18.2340 [2.000] -18.1514 [2.000] -[kpt 4 10 1] -17.8777 [2.000] -17.6783 [2.000] -17.6479 [2.000] 17.1136 [2.000] 18.6039 [2.000] -[kpt 4 10 2] 19.4556 [2.000] 20.6439 [2.000] 21.8155 [2.000] 22.3310 [2.000] 22.8373 [2.000] -[kpt 4 10 3] 25.0187 [0.000] 25.8122 [0.000] 26.3225 [0.000] 27.6272 [0.000] 31.7261 [0.000] -[kpt 4 10 4] 34.1054 [0.000] 36.8054 [0.000] 38.3489 [0.000] 38.6329 [0.000] 41.8199 [0.000] +[kpt 4 13 0] -56.1820 [2.000] -56.1197 [2.000] -18.4218 [2.000] -18.2340 [2.000] -18.1514 [2.000] +[kpt 4 13 1] -17.8778 [2.000] -17.6783 [2.000] -17.6479 [2.000] 17.1136 [2.000] 18.6039 [2.000] +[kpt 4 13 2] 19.4556 [2.000] 20.6439 [2.000] 21.8155 [2.000] 22.3310 [2.000] 22.8373 [2.000] +[kpt 4 13 3] 25.0187 [0.000] 25.8122 [0.000] 26.3225 [0.000] 27.6272 [0.000] 31.7261 [0.000] +[kpt 4 13 4] 34.1054 [0.000] 36.8053 [0.000] 38.3488 [0.000] 38.6328 [0.000] 41.8197 [0.000] @@ -1697,11 +2150,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.071429 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.071429 0.357143 0.375000 -[kpt 5 10 0] -56.1638 [2.000] -56.1380 [2.000] -18.4593 [2.000] -18.3430 [2.000] -17.9421 [2.000] -[kpt 5 10 1] -17.8247 [2.000] -17.7461 [2.000] -17.6944 [2.000] 17.4458 [2.000] 18.3823 [2.000] -[kpt 5 10 2] 19.5855 [2.000] 20.4573 [2.000] 21.8681 [2.000] 22.5151 [2.000] 23.2104 [2.000] -[kpt 5 10 3] 24.5093 [0.000] 26.1997 [0.000] 26.4654 [0.000] 27.1413 [0.000] 28.6073 [0.000] -[kpt 5 10 4] 35.5982 [0.000] 38.3482 [0.000] 39.4659 [0.000] 40.8656 [0.000] 41.2201 [0.000] +[kpt 5 13 0] -56.1638 [2.000] -56.1380 [2.000] -18.4593 [2.000] -18.3431 [2.000] -17.9421 [2.000] +[kpt 5 13 1] -17.8247 [2.000] -17.7462 [2.000] -17.6944 [2.000] 17.4458 [2.000] 18.3822 [2.000] +[kpt 5 13 2] 19.5855 [2.000] 20.4573 [2.000] 21.8681 [2.000] 22.5151 [2.000] 23.2104 [2.000] +[kpt 5 13 3] 24.5093 [0.000] 26.1997 [0.000] 26.4654 [0.000] 27.1412 [0.000] 28.6073 [0.000] +[kpt 5 13 4] 35.5982 [0.000] 38.3482 [0.000] 39.4659 [0.000] 40.8654 [0.000] 41.2200 [0.000] @@ -1709,11 +2162,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.071429 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.071429 0.500000 0.125000 -[kpt 6 10 0] -56.1500 [2.000] -56.1151 [2.000] -18.5517 [2.000] -18.3702 [2.000] -18.1343 [2.000] -[kpt 6 10 1] -17.9494 [2.000] -17.7874 [2.000] -17.6969 [2.000] 17.6399 [2.000] 18.0490 [2.000] -[kpt 6 10 2] 19.0924 [2.000] 20.7412 [2.000] 21.7684 [2.000] 23.0385 [2.000] 23.1853 [2.000] -[kpt 6 10 3] 27.1638 [0.000] 27.5123 [0.000] 27.5891 [0.000] 29.0957 [0.000] 31.1316 [0.000] -[kpt 6 10 4] 33.3948 [0.000] 35.1743 [0.000] 35.9791 [0.000] 37.5857 [0.000] 38.1366 [0.000] +[kpt 6 13 0] -56.1500 [2.000] -56.1151 [2.000] -18.5517 [2.000] -18.3702 [2.000] -18.1343 [2.000] +[kpt 6 13 1] -17.9494 [2.000] -17.7874 [2.000] -17.6969 [2.000] 17.6399 [2.000] 18.0490 [2.000] +[kpt 6 13 2] 19.0924 [2.000] 20.7412 [2.000] 21.7684 [2.000] 23.0385 [2.000] 23.1853 [2.000] +[kpt 6 13 3] 27.1637 [0.000] 27.5123 [0.000] 27.5891 [0.000] 29.0957 [0.000] 31.1316 [0.000] +[kpt 6 13 4] 33.3947 [0.000] 35.1743 [0.000] 35.9791 [0.000] 37.5857 [0.000] 38.1365 [0.000] @@ -1721,11 +2174,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.071429 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.071429 0.500000 0.375000 -[kpt 7 10 0] -56.1398 [2.000] -56.1253 [2.000] -18.6158 [2.000] -18.5334 [2.000] -17.9477 [2.000] -[kpt 7 10 1] -17.8419 [2.000] -17.8151 [2.000] -17.7245 [2.000] 17.3459 [2.000] 18.0298 [2.000] -[kpt 7 10 2] 19.4556 [2.000] 20.0476 [2.000] 22.3711 [2.000] 23.8575 [0.000] 24.2476 [0.000] -[kpt 7 10 3] 25.2733 [0.000] 27.2716 [0.000] 27.8897 [0.000] 28.3305 [0.000] 29.6087 [0.000] -[kpt 7 10 4] 33.5985 [0.000] 34.4440 [0.000] 38.5439 [0.000] 39.4477 [0.000] 39.9646 [0.000] +[kpt 7 13 0] -56.1398 [2.000] -56.1253 [2.000] -18.6158 [2.000] -18.5334 [2.000] -17.9478 [2.000] +[kpt 7 13 1] -17.8419 [2.000] -17.8151 [2.000] -17.7245 [2.000] 17.3459 [2.000] 18.0298 [2.000] +[kpt 7 13 2] 19.4556 [2.000] 20.0475 [2.000] 22.3711 [2.000] 23.8575 [0.000] 24.2476 [0.000] +[kpt 7 13 3] 25.2733 [0.000] 27.2716 [0.000] 27.8896 [0.000] 28.3304 [0.000] 29.6087 [0.000] +[kpt 7 13 4] 33.5985 [0.000] 34.4440 [0.000] 38.5439 [0.000] 39.4471 [0.000] 39.9641 [0.000] @@ -1733,11 +2186,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.071429 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.071429 -0.357143 0.125000 -[kpt 8 10 0] -56.1624 [2.000] -56.1158 [2.000] -18.4862 [2.000] -18.3098 [2.000] -18.1806 [2.000] -[kpt 8 10 1] -17.9259 [2.000] -17.7384 [2.000] -17.6795 [2.000] 17.5516 [2.000] 18.2735 [2.000] -[kpt 8 10 2] 19.1654 [2.000] 20.6606 [2.000] 21.9197 [2.000] 22.6995 [2.000] 22.8878 [2.000] -[kpt 8 10 3] 26.2038 [0.000] 26.8907 [0.000] 27.2007 [0.000] 28.0771 [0.000] 32.1286 [0.000] -[kpt 8 10 4] 33.2840 [0.000] 36.0717 [0.000] 36.6593 [0.000] 37.9330 [0.000] 39.6545 [0.000] +[kpt 8 13 0] -56.1624 [2.000] -56.1158 [2.000] -18.4862 [2.000] -18.3098 [2.000] -18.1806 [2.000] +[kpt 8 13 1] -17.9259 [2.000] -17.7385 [2.000] -17.6795 [2.000] 17.5516 [2.000] 18.2735 [2.000] +[kpt 8 13 2] 19.1654 [2.000] 20.6606 [2.000] 21.9197 [2.000] 22.6995 [2.000] 22.8877 [2.000] +[kpt 8 13 3] 26.2038 [0.000] 26.8907 [0.000] 27.2007 [0.000] 28.0771 [0.000] 32.1286 [0.000] +[kpt 8 13 4] 33.2840 [0.000] 36.0716 [0.000] 36.6593 [0.000] 37.9330 [0.000] 39.6545 [0.000] @@ -1745,11 +2198,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.071429 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.071429 -0.357143 0.375000 -[kpt 9 10 0] -56.1487 [2.000] -56.1294 [2.000] -18.5553 [2.000] -18.4661 [2.000] -17.9457 [2.000] -[kpt 9 10 1] -17.8476 [2.000] -17.7848 [2.000] -17.7130 [2.000] 17.4296 [2.000] 18.1645 [2.000] -[kpt 9 10 2] 19.4960 [2.000] 20.2068 [2.000] 22.3634 [2.000] 23.2652 [2.000] 23.7119 [0.001] -[kpt 9 10 3] 24.8942 [0.000] 26.6398 [0.000] 27.5295 [0.000] 27.8062 [0.000] 29.0141 [0.000] -[kpt 9 10 4] 34.4347 [0.000] 36.2936 [0.000] 39.0016 [0.000] 39.7870 [0.000] 40.6189 [0.000] +[kpt 9 13 0] -56.1488 [2.000] -56.1295 [2.000] -18.5554 [2.000] -18.4661 [2.000] -17.9457 [2.000] +[kpt 9 13 1] -17.8476 [2.000] -17.7849 [2.000] -17.7130 [2.000] 17.4296 [2.000] 18.1645 [2.000] +[kpt 9 13 2] 19.4960 [2.000] 20.2068 [2.000] 22.3634 [2.000] 23.2652 [2.000] 23.7119 [0.001] +[kpt 9 13 3] 24.8942 [0.000] 26.6398 [0.000] 27.5295 [0.000] 27.8062 [0.000] 29.0141 [0.000] +[kpt 9 13 4] 34.4347 [0.000] 36.2936 [0.000] 39.0016 [0.000] 39.7869 [0.000] 40.6183 [0.000] @@ -1757,11 +2210,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.071429 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.071429 -0.214286 0.125000 -[kpt 10 10 0] -56.2042 [2.000] -56.1267 [2.000] -18.4676 [2.000] -18.0959 [2.000] -18.0076 [2.000] -[kpt 10 10 1] -17.8129 [2.000] -17.6255 [2.000] -17.6089 [2.000] 16.2787 [2.000] 18.7440 [2.000] -[kpt 10 10 2] 20.0915 [2.000] 20.5389 [2.000] 21.7046 [2.000] 22.4210 [2.000] 23.0267 [2.000] -[kpt 10 10 3] 24.1274 [0.000] 24.6731 [0.000] 25.2034 [0.000] 27.4731 [0.000] 31.0114 [0.000] -[kpt 10 10 4] 34.0606 [0.000] 38.5085 [0.000] 39.4711 [0.000] 40.1436 [0.000] 41.7661 [0.000] +[kpt 10 13 0] -56.2042 [2.000] -56.1268 [2.000] -18.4676 [2.000] -18.0959 [2.000] -18.0077 [2.000] +[kpt 10 13 1] -17.8129 [2.000] -17.6255 [2.000] -17.6090 [2.000] 16.2787 [2.000] 18.7440 [2.000] +[kpt 10 13 2] 20.0915 [2.000] 20.5389 [2.000] 21.7046 [2.000] 22.4210 [2.000] 23.0267 [2.000] +[kpt 10 13 3] 24.1274 [0.000] 24.6731 [0.000] 25.2034 [0.000] 27.4731 [0.000] 31.0114 [0.000] +[kpt 10 13 4] 34.0606 [0.000] 38.5084 [0.000] 39.4711 [0.000] 40.1435 [0.000] 41.7660 [0.000] @@ -1769,11 +2222,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 10]: 0.071429 -0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.071429 -0.214286 0.375000 -[kpt 11 10 0] -56.1816 [2.000] -56.1495 [2.000] -18.3750 [2.000] -18.1890 [2.000] -17.9076 [2.000] -[kpt 11 10 1] -17.7814 [2.000] -17.7039 [2.000] -17.6683 [2.000] 17.1282 [2.000] 18.4927 [2.000] -[kpt 11 10 2] 19.7202 [2.000] 20.6271 [2.000] 21.2838 [2.000] 22.1411 [2.000] 23.0866 [2.000] -[kpt 11 10 3] 23.9214 [0.000] 25.5627 [0.000] 25.8957 [0.000] 26.7045 [0.000] 28.1847 [0.000] -[kpt 11 10 4] 36.4527 [0.000] 39.2649 [0.000] 40.4515 [0.000] 41.1467 [0.000] 41.7228 [0.000] +[kpt 11 13 0] -56.1816 [2.000] -56.1495 [2.000] -18.3751 [2.000] -18.1890 [2.000] -17.9076 [2.000] +[kpt 11 13 1] -17.7814 [2.000] -17.7039 [2.000] -17.6684 [2.000] 17.1282 [2.000] 18.4927 [2.000] +[kpt 11 13 2] 19.7202 [2.000] 20.6271 [2.000] 21.2838 [2.000] 22.1411 [2.000] 23.0866 [2.000] +[kpt 11 13 3] 23.9214 [0.000] 25.5627 [0.000] 25.8957 [0.000] 26.7045 [0.000] 28.1847 [0.000] +[kpt 11 13 4] 36.4526 [0.000] 39.2649 [0.000] 40.4514 [0.000] 41.1466 [0.000] 41.7225 [0.000] @@ -1781,11 +2234,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 11]: 0.071429 -0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.071429 -0.071429 0.125000 -[kpt 12 10 0] -56.2412 [2.000] -56.1422 [2.000] -18.6029 [2.000] -17.7935 [2.000] -17.7341 [2.000] -[kpt 12 10 1] -17.6639 [2.000] -17.5482 [2.000] -17.5477 [2.000] 14.6427 [2.000] 17.6891 [2.000] -[kpt 12 10 2] 21.2266 [2.000] 21.8670 [2.000] 22.3369 [2.000] 22.5125 [2.000] 22.9208 [2.000] -[kpt 12 10 3] 23.2535 [2.000] 23.8255 [0.000] 23.9634 [0.000] 27.1671 [0.000] 28.5736 [0.000] -[kpt 12 10 4] 34.1519 [0.000] 37.9417 [0.000] 40.6176 [0.000] 40.6275 [0.000] 42.2784 [0.000] +[kpt 12 13 0] -56.2413 [2.000] -56.1423 [2.000] -18.6029 [2.000] -17.7935 [2.000] -17.7342 [2.000] +[kpt 12 13 1] -17.6639 [2.000] -17.5482 [2.000] -17.5478 [2.000] 14.6427 [2.000] 17.6891 [2.000] +[kpt 12 13 2] 21.2266 [2.000] 21.8670 [2.000] 22.3368 [2.000] 22.5125 [2.000] 22.9208 [2.000] +[kpt 12 13 3] 23.2535 [2.000] 23.8255 [0.000] 23.9634 [0.000] 27.1671 [0.000] 28.5735 [0.000] +[kpt 12 13 4] 34.1518 [0.000] 37.9417 [0.000] 40.6175 [0.000] 40.6275 [0.000] 42.2776 [0.000] @@ -1793,11 +2246,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 12]: 0.071429 -0.071429 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.071429 -0.071429 0.375000 -[kpt 13 10 0] -56.2124 [2.000] -56.1714 [2.000] -18.3357 [2.000] -17.9475 [2.000] -17.7291 [2.000] -[kpt 13 10 1] -17.6758 [2.000] -17.6267 [2.000] -17.5982 [2.000] 15.8957 [2.000] 17.4134 [2.000] -[kpt 13 10 2] 20.6921 [2.000] 21.1278 [2.000] 21.5570 [2.000] 22.2661 [2.000] 22.4141 [2.000] -[kpt 13 10 3] 22.6719 [2.000] 25.2610 [0.000] 25.4641 [0.000] 26.6510 [0.000] 27.1465 [0.000] -[kpt 13 10 4] 37.4900 [0.000] 37.5132 [0.000] 39.2427 [0.000] 42.3238 [0.000] 42.4271 [0.000] +[kpt 13 13 0] -56.2124 [2.000] -56.1714 [2.000] -18.3357 [2.000] -17.9475 [2.000] -17.7291 [2.000] +[kpt 13 13 1] -17.6758 [2.000] -17.6267 [2.000] -17.5982 [2.000] 15.8957 [2.000] 17.4134 [2.000] +[kpt 13 13 2] 20.6921 [2.000] 21.1278 [2.000] 21.5570 [2.000] 22.2661 [2.000] 22.4141 [2.000] +[kpt 13 13 3] 22.6719 [2.000] 25.2610 [0.000] 25.4641 [0.000] 26.6509 [0.000] 27.1465 [0.000] +[kpt 13 13 4] 37.4900 [0.000] 37.5132 [0.000] 39.2426 [0.000] 42.3235 [0.000] 42.4364 [0.000] @@ -1805,11 +2258,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 13]: 0.071429 -0.071429 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.214286 0.214286 0.125000 -[kpt 14 10 0] -56.2177 [2.000] -56.1320 [2.000] -18.5159 [2.000] -18.0057 [2.000] -17.8881 [2.000] -[kpt 14 10 1] -17.7809 [2.000] -17.5916 [2.000] -17.5789 [2.000] 15.6783 [2.000] 18.4355 [2.000] -[kpt 14 10 2] 20.6077 [2.000] 20.7476 [2.000] 21.8473 [2.000] 22.7759 [2.000] 22.9614 [2.000] -[kpt 14 10 3] 23.8786 [0.000] 24.1371 [0.000] 24.3622 [0.000] 27.4565 [0.000] 30.2684 [0.000] -[kpt 14 10 4] 34.0316 [0.000] 39.2110 [0.000] 39.5556 [0.000] 41.5766 [0.000] 41.5892 [0.000] +[kpt 14 13 0] -56.2178 [2.000] -56.1320 [2.000] -18.5160 [2.000] -18.0057 [2.000] -17.8882 [2.000] +[kpt 14 13 1] -17.7810 [2.000] -17.5916 [2.000] -17.5790 [2.000] 15.6783 [2.000] 18.4355 [2.000] +[kpt 14 13 2] 20.6077 [2.000] 20.7475 [2.000] 21.8473 [2.000] 22.7759 [2.000] 22.9614 [2.000] +[kpt 14 13 3] 23.8786 [0.000] 24.1371 [0.000] 24.3622 [0.000] 27.4564 [0.000] 30.2684 [0.000] +[kpt 14 13 4] 34.0316 [0.000] 39.2110 [0.000] 39.5556 [0.000] 41.5756 [0.000] 41.5891 [0.000] @@ -1817,11 +2270,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 14]: 0.214286 0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.214286 0.214286 0.375000 -[kpt 15 10 0] -56.1927 [2.000] -56.1572 [2.000] -18.3491 [2.000] -18.0974 [2.000] -17.8677 [2.000] -[kpt 15 10 1] -17.7224 [2.000] -17.6981 [2.000] -17.6387 [2.000] 16.7206 [2.000] 18.2058 [2.000] -[kpt 15 10 2] 19.9205 [2.000] 20.7441 [2.000] 21.3545 [2.000] 22.2684 [2.000] 22.8866 [2.000] -[kpt 15 10 3] 23.4912 [2.000] 25.2658 [0.000] 25.6369 [0.000] 26.6730 [0.000] 27.7951 [0.000] -[kpt 15 10 4] 36.7515 [0.000] 39.0338 [0.000] 40.4153 [0.000] 41.3341 [0.000] 42.1101 [0.000] +[kpt 15 13 0] -56.1927 [2.000] -56.1572 [2.000] -18.3491 [2.000] -18.0974 [2.000] -17.8677 [2.000] +[kpt 15 13 1] -17.7224 [2.000] -17.6982 [2.000] -17.6388 [2.000] 16.7206 [2.000] 18.2058 [2.000] +[kpt 15 13 2] 19.9205 [2.000] 20.7441 [2.000] 21.3545 [2.000] 22.2684 [2.000] 22.8866 [2.000] +[kpt 15 13 3] 23.4912 [2.000] 25.2658 [0.000] 25.6369 [0.000] 26.6730 [0.000] 27.7951 [0.000] +[kpt 15 13 4] 36.7515 [0.000] 39.0338 [0.000] 40.4153 [0.000] 41.3340 [0.000] 42.1099 [0.000] @@ -1829,11 +2282,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 15]: 0.214286 0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.214286 0.357143 0.125000 -[kpt 16 10 0] -56.1865 [2.000] -56.1209 [2.000] -18.4114 [2.000] -18.1859 [2.000] -18.1229 [2.000] -[kpt 16 10 1] -17.8718 [2.000] -17.6948 [2.000] -17.6507 [2.000] 17.1035 [2.000] 19.1884 [2.000] -[kpt 16 10 2] 19.5691 [2.000] 20.1525 [2.000] 21.6227 [2.000] 22.1267 [2.000] 22.8843 [2.000] -[kpt 16 10 3] 24.3229 [0.000] 25.7861 [0.000] 26.3055 [0.000] 27.4871 [0.000] 31.7741 [0.000] -[kpt 16 10 4] 34.3009 [0.000] 37.4043 [0.000] 37.9178 [0.000] 39.4815 [0.000] 41.8694 [0.000] +[kpt 16 13 0] -56.1866 [2.000] -56.1210 [2.000] -18.4114 [2.000] -18.1859 [2.000] -18.1229 [2.000] +[kpt 16 13 1] -17.8718 [2.000] -17.6948 [2.000] -17.6507 [2.000] 17.1035 [2.000] 19.1884 [2.000] +[kpt 16 13 2] 19.5691 [2.000] 20.1525 [2.000] 21.6227 [2.000] 22.1267 [2.000] 22.8843 [2.000] +[kpt 16 13 3] 24.3229 [0.000] 25.7861 [0.000] 26.3055 [0.000] 27.4871 [0.000] 31.7740 [0.000] +[kpt 16 13 4] 34.3009 [0.000] 37.4043 [0.000] 37.9177 [0.000] 39.4815 [0.000] 41.8697 [0.000] @@ -1841,11 +2294,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 16]: 0.214286 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.214286 0.357143 0.375000 -[kpt 17 10 0] -56.1674 [2.000] -56.1402 [2.000] -18.4146 [2.000] -18.2935 [2.000] -17.9297 [2.000] -[kpt 17 10 1] -17.8698 [2.000] -17.7468 [2.000] -17.6831 [2.000] 17.6496 [2.000] 18.6706 [2.000] -[kpt 17 10 2] 19.8259 [2.000] 20.5141 [2.000] 21.2296 [2.000] 21.8361 [2.000] 22.9497 [2.000] -[kpt 17 10 3] 24.2516 [0.000] 26.1810 [0.000] 26.5391 [0.000] 27.1937 [0.000] 28.6923 [0.000] -[kpt 17 10 4] 36.1810 [0.000] 38.6292 [0.000] 39.9493 [0.000] 40.6713 [0.000] 41.4543 [0.000] +[kpt 17 13 0] -56.1674 [2.000] -56.1402 [2.000] -18.4147 [2.000] -18.2935 [2.000] -17.9298 [2.000] +[kpt 17 13 1] -17.8698 [2.000] -17.7468 [2.000] -17.6832 [2.000] 17.6496 [2.000] 18.6706 [2.000] +[kpt 17 13 2] 19.8259 [2.000] 20.5141 [2.000] 21.2296 [2.000] 21.8361 [2.000] 22.9497 [2.000] +[kpt 17 13 3] 24.2516 [0.000] 26.1810 [0.000] 26.5391 [0.000] 27.1937 [0.000] 28.6923 [0.000] +[kpt 17 13 4] 36.1810 [0.000] 38.6292 [0.000] 39.9492 [0.000] 40.6712 [0.000] 41.4526 [0.000] @@ -1853,11 +2306,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 17]: 0.214286 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 18]: 0.214286 0.500000 0.125000 -[kpt 18 10 0] -56.1502 [2.000] -56.1149 [2.000] -18.4048 [2.000] -18.3334 [2.000] -18.1130 [2.000] -[kpt 18 10 1] -18.0406 [2.000] -17.8527 [2.000] -17.7620 [2.000] 18.4854 [2.000] 18.9536 [2.000] -[kpt 18 10 2] 19.4060 [2.000] 20.1514 [2.000] 21.4880 [2.000] 22.1481 [2.000] 22.8660 [2.000] -[kpt 18 10 3] 25.4565 [0.000] 26.8060 [0.000] 27.4888 [0.000] 29.3285 [0.000] 32.2530 [0.000] -[kpt 18 10 4] 33.6232 [0.000] 34.1125 [0.000] 37.4740 [0.000] 39.2503 [0.000] 39.9009 [0.000] +[kpt 18 13 0] -56.1502 [2.000] -56.1149 [2.000] -18.4049 [2.000] -18.3334 [2.000] -18.1130 [2.000] +[kpt 18 13 1] -18.0407 [2.000] -17.8527 [2.000] -17.7620 [2.000] 18.4854 [2.000] 18.9536 [2.000] +[kpt 18 13 2] 19.4060 [2.000] 20.1514 [2.000] 21.4880 [2.000] 22.1481 [2.000] 22.8659 [2.000] +[kpt 18 13 3] 25.4565 [0.000] 26.8060 [0.000] 27.4888 [0.000] 29.3285 [0.000] 32.2530 [0.000] +[kpt 18 13 4] 33.6232 [0.000] 34.1125 [0.000] 37.4740 [0.000] 39.2502 [0.000] 39.9008 [0.000] @@ -1865,11 +2318,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 18]: 0.214286 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 19]: 0.214286 0.500000 0.375000 -[kpt 19 10 0] -56.1398 [2.000] -56.1252 [2.000] -18.4914 [2.000] -18.4444 [2.000] -18.0708 [2.000] -[kpt 19 10 1] -17.9850 [2.000] -17.8006 [2.000] -17.7030 [2.000] 18.3019 [2.000] 18.7155 [2.000] -[kpt 19 10 2] 19.9158 [2.000] 20.9133 [2.000] 21.0206 [2.000] 21.8711 [2.000] 23.0798 [2.000] -[kpt 19 10 3] 24.3490 [0.000] 26.6184 [0.000] 28.0830 [0.000] 29.6020 [0.000] 30.4861 [0.000] -[kpt 19 10 4] 34.2667 [0.000] 35.7011 [0.000] 38.0596 [0.000] 39.1589 [0.000] 40.1951 [0.000] +[kpt 19 13 0] -56.1399 [2.000] -56.1253 [2.000] -18.4914 [2.000] -18.4445 [2.000] -18.0708 [2.000] +[kpt 19 13 1] -17.9850 [2.000] -17.8006 [2.000] -17.7030 [2.000] 18.3019 [2.000] 18.7155 [2.000] +[kpt 19 13 2] 19.9158 [2.000] 20.9133 [2.000] 21.0206 [2.000] 21.8711 [2.000] 23.0798 [2.000] +[kpt 19 13 3] 24.3490 [0.000] 26.6183 [0.000] 28.0830 [0.000] 29.6020 [0.000] 30.4861 [0.000] +[kpt 19 13 4] 34.2667 [0.000] 35.7011 [0.000] 38.0595 [0.000] 39.1588 [0.000] 40.1949 [0.000] @@ -1877,11 +2330,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 19]: 0.214286 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 20]: 0.214286 -0.357143 0.125000 -[kpt 20 10 0] -56.1383 [2.000] -56.1162 [2.000] -18.4528 [2.000] -18.3067 [2.000] -18.1579 [2.000] -[kpt 20 10 1] -18.0112 [2.000] -17.9072 [2.000] -17.8099 [2.000] 18.3859 [2.000] 19.1664 [2.000] -[kpt 20 10 2] 19.3046 [2.000] 20.3840 [2.000] 21.4056 [2.000] 22.1366 [2.000] 23.3253 [2.000] -[kpt 20 10 3] 26.2843 [0.000] 26.7393 [0.000] 27.4607 [0.000] 30.0653 [0.000] 30.8672 [0.000] -[kpt 20 10 4] 33.0278 [0.000] 35.2133 [0.000] 37.2975 [0.000] 39.1211 [0.000] 39.5916 [0.000] +[kpt 20 13 0] -56.1383 [2.000] -56.1163 [2.000] -18.4529 [2.000] -18.3067 [2.000] -18.1579 [2.000] +[kpt 20 13 1] -18.0112 [2.000] -17.9072 [2.000] -17.8100 [2.000] 18.3859 [2.000] 19.1664 [2.000] +[kpt 20 13 2] 19.3046 [2.000] 20.3840 [2.000] 21.4056 [2.000] 22.1366 [2.000] 23.3253 [2.000] +[kpt 20 13 3] 26.2843 [0.000] 26.7393 [0.000] 27.4607 [0.000] 30.0653 [0.000] 30.8672 [0.000] +[kpt 20 13 4] 33.0278 [0.000] 35.2133 [0.000] 37.2975 [0.000] 39.1209 [0.000] 39.5915 [0.000] @@ -1889,11 +2342,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 20]: 0.214286 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 21]: 0.214286 -0.357143 0.375000 -[kpt 21 10 0] -56.1318 [2.000] -56.1227 [2.000] -18.5175 [2.000] -18.4619 [2.000] -18.1319 [2.000] -[kpt 21 10 1] -18.0163 [2.000] -17.7883 [2.000] -17.7159 [2.000] 18.2520 [2.000] 18.9592 [2.000] -[kpt 21 10 2] 19.8027 [2.000] 20.6109 [2.000] 20.9914 [2.000] 22.2090 [2.000] 23.6791 [1.499] -[kpt 21 10 3] 24.5569 [0.000] 26.7807 [0.000] 27.6339 [0.000] 30.7166 [0.000] 31.3213 [0.000] -[kpt 21 10 4] 33.8367 [0.000] 34.7385 [0.000] 36.6027 [0.000] 38.7394 [0.000] 40.8328 [0.000] +[kpt 21 13 0] -56.1319 [2.000] -56.1227 [2.000] -18.5175 [2.000] -18.4619 [2.000] -18.1320 [2.000] +[kpt 21 13 1] -18.0163 [2.000] -17.7883 [2.000] -17.7159 [2.000] 18.2520 [2.000] 18.9592 [2.000] +[kpt 21 13 2] 19.8027 [2.000] 20.6109 [2.000] 20.9914 [2.000] 22.2090 [2.000] 23.6791 [1.499] +[kpt 21 13 3] 24.5569 [0.000] 26.7806 [0.000] 27.6339 [0.000] 30.7166 [0.000] 31.3213 [0.000] +[kpt 21 13 4] 33.8367 [0.000] 34.7385 [0.000] 36.6026 [0.000] 38.7393 [0.000] 40.8324 [0.000] @@ -1901,11 +2354,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 21]: 0.214286 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 22]: 0.214286 -0.214286 0.125000 -[kpt 22 10 0] -56.1675 [2.000] -56.1165 [2.000] -18.3729 [2.000] -18.2962 [2.000] -18.1462 [2.000] -[kpt 22 10 1] -17.9573 [2.000] -17.7788 [2.000] -17.7027 [2.000] 17.9961 [2.000] 19.0444 [2.000] -[kpt 22 10 2] 19.7027 [2.000] 19.7899 [2.000] 21.5015 [2.000] 22.3111 [2.000] 22.5216 [2.000] -[kpt 22 10 3] 24.7707 [0.000] 26.8296 [0.000] 26.8853 [0.000] 28.1819 [0.000] 32.5216 [0.000] -[kpt 22 10 4] 33.9225 [0.000] 35.7736 [0.000] 36.8623 [0.000] 39.3852 [0.000] 41.2492 [0.000] +[kpt 22 13 0] -56.1675 [2.000] -56.1165 [2.000] -18.3729 [2.000] -18.2963 [2.000] -18.1462 [2.000] +[kpt 22 13 1] -17.9573 [2.000] -17.7788 [2.000] -17.7027 [2.000] 17.9961 [2.000] 19.0444 [2.000] +[kpt 22 13 2] 19.7027 [2.000] 19.7899 [2.000] 21.5015 [2.000] 22.3111 [2.000] 22.5216 [2.000] +[kpt 22 13 3] 24.7707 [0.000] 26.8296 [0.000] 26.8853 [0.000] 28.1819 [0.000] 32.5216 [0.000] +[kpt 22 13 4] 33.9225 [0.000] 35.7736 [0.000] 36.8623 [0.000] 39.3851 [0.000] 41.2486 [0.000] @@ -1913,11 +2366,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 22]: 0.214286 -0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 23]: 0.214286 -0.214286 0.375000 -[kpt 23 10 0] -56.1526 [2.000] -56.1314 [2.000] -18.4559 [2.000] -18.3862 [2.000] -17.9760 [2.000] -[kpt 23 10 1] -17.9459 [2.000] -17.7931 [2.000] -17.6909 [2.000] 18.1388 [2.000] 18.5946 [2.000] -[kpt 23 10 2] 20.1327 [2.000] 20.5148 [2.000] 21.4521 [2.000] 21.5032 [2.000] 22.7210 [2.000] -[kpt 23 10 3] 24.3188 [0.000] 26.4138 [0.000] 27.7536 [0.000] 28.3127 [0.000] 29.2841 [0.000] -[kpt 23 10 4] 35.4735 [0.000] 37.1595 [0.000] 39.2296 [0.000] 40.0936 [0.000] 40.1916 [0.000] +[kpt 23 13 0] -56.1526 [2.000] -56.1315 [2.000] -18.4559 [2.000] -18.3862 [2.000] -17.9760 [2.000] +[kpt 23 13 1] -17.9459 [2.000] -17.7931 [2.000] -17.6909 [2.000] 18.1388 [2.000] 18.5946 [2.000] +[kpt 23 13 2] 20.1326 [2.000] 20.5148 [2.000] 21.4521 [2.000] 21.5032 [2.000] 22.7210 [2.000] +[kpt 23 13 3] 24.3188 [0.000] 26.4138 [0.000] 27.7536 [0.000] 28.3127 [0.000] 29.2841 [0.000] +[kpt 23 13 4] 35.4735 [0.000] 37.1594 [0.000] 39.2296 [0.000] 40.0933 [0.000] 40.1915 [0.000] @@ -1925,11 +2378,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 23]: 0.214286 -0.214286 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 24]: 0.357143 0.357143 0.125000 -[kpt 24 10 0] -56.1735 [2.000] -56.1177 [2.000] -18.4540 [2.000] -18.2664 [2.000] -18.1968 [2.000] -[kpt 24 10 1] -17.8865 [2.000] -17.6986 [2.000] -17.6443 [2.000] 17.2392 [2.000] 18.2699 [2.000] -[kpt 24 10 2] 19.2920 [2.000] 20.7296 [2.000] 22.1685 [2.000] 22.3583 [2.000] 22.9312 [2.000] -[kpt 24 10 3] 26.1270 [0.000] 26.1545 [0.000] 26.3810 [0.000] 27.7347 [0.000] 31.7806 [0.000] -[kpt 24 10 4] 33.8420 [0.000] 36.1929 [0.000] 38.0102 [0.000] 38.2182 [0.000] 40.5411 [0.000] +[kpt 24 13 0] -56.1735 [2.000] -56.1177 [2.000] -18.4540 [2.000] -18.2664 [2.000] -18.1968 [2.000] +[kpt 24 13 1] -17.8866 [2.000] -17.6987 [2.000] -17.6443 [2.000] 17.2392 [2.000] 18.2699 [2.000] +[kpt 24 13 2] 19.2920 [2.000] 20.7296 [2.000] 22.1685 [2.000] 22.3583 [2.000] 22.9311 [2.000] +[kpt 24 13 3] 26.1270 [0.000] 26.1545 [0.000] 26.3810 [0.000] 27.7347 [0.000] 31.7806 [0.000] +[kpt 24 13 4] 33.8420 [0.000] 36.1929 [0.000] 38.0102 [0.000] 38.2181 [0.000] 40.5410 [0.000] @@ -1937,11 +2390,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 24]: 0.357143 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 25]: 0.357143 0.357143 0.375000 -[kpt 25 10 0] -56.1572 [2.000] -56.1341 [2.000] -18.5165 [2.000] -18.4122 [2.000] -17.9363 [2.000] -[kpt 25 10 1] -17.8166 [2.000] -17.7444 [2.000] -17.7163 [2.000] 17.3281 [2.000] 18.1311 [2.000] -[kpt 25 10 2] 19.5170 [2.000] 20.2216 [2.000] 22.5928 [2.000] 23.1592 [2.000] 23.4061 [2.000] -[kpt 25 10 3] 24.8401 [0.000] 26.5465 [0.000] 26.5537 [0.000] 27.1616 [0.000] 28.6366 [0.000] -[kpt 25 10 4] 34.9932 [0.000] 37.3387 [0.000] 39.2817 [0.000] 40.8693 [0.000] 40.8744 [0.000] +[kpt 25 13 0] -56.1572 [2.000] -56.1341 [2.000] -18.5165 [2.000] -18.4122 [2.000] -17.9363 [2.000] +[kpt 25 13 1] -17.8166 [2.000] -17.7444 [2.000] -17.7163 [2.000] 17.3281 [2.000] 18.1311 [2.000] +[kpt 25 13 2] 19.5170 [2.000] 20.2216 [2.000] 22.5928 [2.000] 23.1592 [2.000] 23.4061 [2.000] +[kpt 25 13 3] 24.8401 [0.000] 26.5465 [0.000] 26.5537 [0.000] 27.1616 [0.000] 28.6365 [0.000] +[kpt 25 13 4] 34.9932 [0.000] 37.3387 [0.000] 39.2817 [0.000] 40.8692 [0.000] 40.8743 [0.000] @@ -1949,11 +2402,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 25]: 0.357143 0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 26]: 0.357143 0.500000 0.125000 -[kpt 26 10 0] -56.1501 [2.000] -56.1150 [2.000] -18.4891 [2.000] -18.3296 [2.000] -18.1385 [2.000] -[kpt 26 10 1] -17.9926 [2.000] -17.8054 [2.000] -17.7438 [2.000] 17.9912 [2.000] 18.6089 [2.000] -[kpt 26 10 2] 19.1619 [2.000] 20.5369 [2.000] 21.5969 [2.000] 22.5731 [2.000] 23.0421 [2.000] -[kpt 26 10 3] 26.1953 [0.000] 27.0374 [0.000] 27.4940 [0.000] 29.2204 [0.000] 31.9193 [0.000] -[kpt 26 10 4] 33.3888 [0.000] 34.6525 [0.000] 36.6775 [0.000] 38.3823 [0.000] 39.3025 [0.000] +[kpt 26 13 0] -56.1501 [2.000] -56.1150 [2.000] -18.4892 [2.000] -18.3296 [2.000] -18.1385 [2.000] +[kpt 26 13 1] -17.9926 [2.000] -17.8054 [2.000] -17.7438 [2.000] 17.9912 [2.000] 18.6088 [2.000] +[kpt 26 13 2] 19.1619 [2.000] 20.5369 [2.000] 21.5969 [2.000] 22.5731 [2.000] 23.0421 [2.000] +[kpt 26 13 3] 26.1953 [0.000] 27.0374 [0.000] 27.4940 [0.000] 29.2204 [0.000] 31.9193 [0.000] +[kpt 26 13 4] 33.3888 [0.000] 34.6525 [0.000] 36.6775 [0.000] 38.3823 [0.000] 39.3025 [0.000] @@ -1961,11 +2414,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 26]: 0.357143 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 27]: 0.357143 0.500000 0.375000 -[kpt 27 10 0] -56.1398 [2.000] -56.1253 [2.000] -18.5573 [2.000] -18.4838 [2.000] -18.0186 [2.000] -[kpt 27 10 1] -17.9094 [2.000] -17.8098 [2.000] -17.7088 [2.000] 17.7525 [2.000] 18.4883 [2.000] -[kpt 27 10 2] 19.5751 [2.000] 20.4682 [2.000] 21.5466 [2.000] 22.9011 [2.000] 23.7778 [0.000] -[kpt 27 10 3] 24.7578 [0.000] 26.7023 [0.000] 28.0147 [0.000] 29.1456 [0.000] 30.1151 [0.000] -[kpt 27 10 4] 33.9038 [0.000] 35.3658 [0.000] 37.8500 [0.000] 39.8003 [0.000] 40.2141 [0.000] +[kpt 27 13 0] -56.1398 [2.000] -56.1253 [2.000] -18.5574 [2.000] -18.4838 [2.000] -18.0186 [2.000] +[kpt 27 13 1] -17.9095 [2.000] -17.8098 [2.000] -17.7088 [2.000] 17.7525 [2.000] 18.4883 [2.000] +[kpt 27 13 2] 19.5751 [2.000] 20.4682 [2.000] 21.5466 [2.000] 22.9011 [2.000] 23.7778 [0.000] +[kpt 27 13 3] 24.7578 [0.000] 26.7022 [0.000] 28.0147 [0.000] 29.1456 [0.000] 30.1151 [0.000] +[kpt 27 13 4] 33.9038 [0.000] 35.3657 [0.000] 37.8499 [0.000] 39.7995 [0.000] 40.2136 [0.000] @@ -1973,11 +2426,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 27]: 0.357143 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 28]: 0.357143 -0.357143 0.125000 -[kpt 28 10 0] -56.1286 [2.000] -56.1200 [2.000] -18.3866 [2.000] -18.2605 [2.000] -18.2468 [2.000] -[kpt 28 10 1] -18.0057 [2.000] -17.9538 [2.000] -17.8742 [2.000] 18.6169 [2.000] 19.4462 [2.000] -[kpt 28 10 2] 19.6238 [2.000] 20.2999 [2.000] 21.4490 [2.000] 21.6921 [2.000] 23.5216 [2.000] -[kpt 28 10 3] 26.4750 [0.000] 26.5501 [0.000] 27.0157 [0.000] 30.2288 [0.000] 30.2840 [0.000] -[kpt 28 10 4] 32.5015 [0.000] 37.1488 [0.000] 37.6229 [0.000] 39.0869 [0.000] 40.3325 [0.000] +[kpt 28 13 0] -56.1287 [2.000] -56.1200 [2.000] -18.3866 [2.000] -18.2605 [2.000] -18.2469 [2.000] +[kpt 28 13 1] -18.0057 [2.000] -17.9538 [2.000] -17.8742 [2.000] 18.6168 [2.000] 19.4462 [2.000] +[kpt 28 13 2] 19.6238 [2.000] 20.2999 [2.000] 21.4490 [2.000] 21.6921 [2.000] 23.5216 [2.000] +[kpt 28 13 3] 26.4750 [0.000] 26.5501 [0.000] 27.0157 [0.000] 30.2288 [0.000] 30.2840 [0.000] +[kpt 28 13 4] 32.5015 [0.000] 37.1488 [0.000] 37.6228 [0.000] 39.0865 [0.000] 40.3309 [0.000] @@ -1985,11 +2438,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 28]: 0.357143 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 29]: 0.357143 -0.357143 0.375000 -[kpt 29 10 0] -56.1261 [2.000] -56.1225 [2.000] -18.4510 [2.000] -18.4252 [2.000] -18.2367 [2.000] -[kpt 29 10 1] -18.1066 [2.000] -17.7611 [2.000] -17.7318 [2.000] 18.8741 [2.000] 19.2611 [2.000] -[kpt 29 10 2] 19.8144 [2.000] 20.1569 [2.000] 21.4439 [2.000] 21.6079 [2.000] 23.4976 [2.000] -[kpt 29 10 3] 24.4012 [0.000] 26.8155 [0.000] 27.1364 [0.000] 31.6418 [0.000] 31.9617 [0.000] -[kpt 29 10 4] 34.3046 [0.000] 35.0972 [0.000] 35.4355 [0.000] 37.3343 [0.000] 42.1491 [0.000] +[kpt 29 13 0] -56.1261 [2.000] -56.1225 [2.000] -18.4510 [2.000] -18.4252 [2.000] -18.2367 [2.000] +[kpt 29 13 1] -18.1066 [2.000] -17.7611 [2.000] -17.7318 [2.000] 18.8741 [2.000] 19.2611 [2.000] +[kpt 29 13 2] 19.8144 [2.000] 20.1569 [2.000] 21.4439 [2.000] 21.6079 [2.000] 23.4976 [2.000] +[kpt 29 13 3] 24.4012 [0.000] 26.8155 [0.000] 27.1364 [0.000] 31.6418 [0.000] 31.9617 [0.000] +[kpt 29 13 4] 34.3046 [0.000] 35.0972 [0.000] 35.4354 [0.000] 37.3343 [0.000] 42.1489 [0.000] @@ -1997,11 +2450,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 29]: 0.357143 -0.357143 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 30]: 0.500000 0.500000 0.125000 -[kpt 30 10 0] -56.1499 [2.000] -56.1151 [2.000] -18.5744 [2.000] -18.3898 [2.000] -18.1308 [2.000] -[kpt 30 10 1] -17.9319 [2.000] -17.7846 [2.000] -17.6741 [2.000] 17.5177 [2.000] 17.8444 [2.000] -[kpt 30 10 2] 19.0347 [2.000] 20.8027 [2.000] 21.8956 [2.000] 22.9735 [2.000] 23.4525 [2.000] -[kpt 30 10 3] 27.3396 [0.000] 27.7069 [0.000] 28.0501 [0.000] 29.2642 [0.000] 30.3949 [0.000] -[kpt 30 10 4] 33.4822 [0.000] 35.0938 [0.000] 36.2184 [0.000] 37.2869 [0.000] 37.3287 [0.000] +[kpt 30 13 0] -56.1500 [2.000] -56.1151 [2.000] -18.5744 [2.000] -18.3898 [2.000] -18.1308 [2.000] +[kpt 30 13 1] -17.9319 [2.000] -17.7846 [2.000] -17.6742 [2.000] 17.5176 [2.000] 17.8444 [2.000] +[kpt 30 13 2] 19.0347 [2.000] 20.8027 [2.000] 21.8956 [2.000] 22.9735 [2.000] 23.4525 [2.000] +[kpt 30 13 3] 27.3396 [0.000] 27.7069 [0.000] 28.0501 [0.000] 29.2642 [0.000] 30.3948 [0.000] +[kpt 30 13 4] 33.4821 [0.000] 35.0938 [0.000] 36.2184 [0.000] 37.2869 [0.000] 37.3287 [0.000] @@ -2009,11 +2462,11 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 30]: 0.500000 0.500000 0 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 31]: 0.500000 0.500000 0.375000 -[kpt 31 10 0] -56.1397 [2.000] -56.1253 [2.000] -18.6379 [2.000] -18.5537 [2.000] -17.9051 [2.000] -[kpt 31 10 1] -17.8575 [2.000] -17.7691 [2.000] -17.7508 [2.000] 17.1994 [2.000] 17.8467 [2.000] -[kpt 31 10 2] 19.4113 [2.000] 19.8972 [2.000] 23.0604 [2.000] 23.4777 [2.000] 25.1589 [0.000] -[kpt 31 10 3] 25.2272 [0.000] 27.7635 [0.000] 27.8511 [0.000] 27.9325 [0.000] 29.1653 [0.000] -[kpt 31 10 4] 33.4945 [0.000] 33.9843 [0.000] 39.1905 [0.000] 39.3371 [0.000] 39.3520 [0.000] +[kpt 31 13 0] -56.1398 [2.000] -56.1253 [2.000] -18.6379 [2.000] -18.5537 [2.000] -17.9051 [2.000] +[kpt 31 13 1] -17.8575 [2.000] -17.7692 [2.000] -17.7508 [2.000] 17.1994 [2.000] 17.8467 [2.000] +[kpt 31 13 2] 19.4113 [2.000] 19.8972 [2.000] 23.0603 [2.000] 23.4777 [2.000] 25.1589 [0.000] +[kpt 31 13 3] 25.2272 [0.000] 27.7635 [0.000] 27.8511 [0.000] 27.9325 [0.000] 29.1653 [0.000] +[kpt 31 13 4] 33.4945 [0.000] 33.9843 [0.000] 39.1905 [0.000] 39.3371 [0.000] 39.3520 [0.000] @@ -2021,7 +2474,7 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 31]: 0.500000 0.500000 0 Total charge in supercell = 30.00000000 volume and energy per atom = 14.93247961 -2174.86945938 eV - Vdd took 0.000117 seconds + Vdd took 0.000136 seconds WriteRestart: Output file given as /dev/null, no restart data written ... @@ -2049,144 +2502,148 @@ WriteRestart: Output file given as /dev/null, no restart data written ... --------TIMING INFORMATION FOR Processor owned the most atoms---------------- Total time Per SCF/step -1-TOTAL 10.70 1.07 +1-TOTAL 35.74 2.75 ----------------------------------------------------------------------------- - 1-TOTAL: Init 1.29 0.13 - 1-TOTAL: run 9.41 0.94 + 1-TOTAL: Init 1.61 0.12 + 1-TOTAL: run 34.13 2.63 --------------------------------------------------------------------------- - 1-TOTAL: run: Force 0.24 0.02 - 1-TOTAL: run: Scf steps 8.90 0.89 + 1-TOTAL: run: Force 0.40 0.03 + 1-TOTAL: run: Scf steps 33.56 2.58 -2-Force 0.24 0.02 +2-Force 0.40 0.03 ----------------------------------------------------------------------------- - 2-Force: core correction 0.03 0.00 - 2-Force: corrections 0.05 0.01 - 2-Force: ion-ion 0.00 0.00 + 2-Force: core correction 0.00 0.00 + 2-Force: corrections 0.07 0.01 + 2-Force: ion-ion 0.01 0.00 2-Force: local 0.01 0.00 - 2-Force: non-local 0.15 0.01 - 2-Force: non-local-betaxpsi 0.06 0.01 - 2-Force: non-local-get gamma 0.00 0.00 + 2-Force: non-local 0.32 0.02 + 2-Force: non-local-betaxpsi 0.06 0.00 + 2-Force: non-local-get gamma 0.01 0.00 2-Force: non-local-nlforce_par_Q 0.00 0.00 2-Force: non-local-nlforce_par_gamma 0.00 0.00 2-Force: non-local-nlforce_par_omega 0.00 0.00 - 2-Force: non-local-partial gamma 0.00 0.00 + 2-Force: non-local-partial gamma 0.03 0.00 2-Force: non-local-veff grad 0.00 0.00 2-Force: symmetrization 0.00 0.00 -2-Init 1.29 0.13 +2-Init 1.61 0.12 ----------------------------------------------------------------------------- 2-Init: GetNewRho 0.02 0.00 - 2-Init: KpointClass 0.54 0.05 - 2-Init: LcaoGetPsi 0.04 0.00 - 2-Init: LcaoGetRho 0.05 0.01 - 2-Init: ReinitIonicPotentials 0.13 0.01 - 2-Init: betaxpsi 0.04 0.00 + 2-Init: KpointClass 0.40 0.03 + 2-Init: LcaoGetPsi 0.05 0.00 + 2-Init: LcaoGetRho 0.07 0.01 + 2-Init: ReinitIonicPotentials 0.16 0.01 + 2-Init: betaxpsi 0.07 0.01 2-Init: exchange/correlation 0.02 0.00 2-Init: hartree 0.01 0.00 - 2-Init: normalization 0.01 0.00 - 2-Init: radial potentials 0.21 0.02 - 2-Init: subdiag 0.12 0.01 - 2-Init: weights 0.05 0.01 + 2-Init: normalization 0.00 0.00 + 2-Init: radial potentials 0.27 0.02 + 2-Init: subdiag 0.34 0.03 + 2-Init: weights 0.08 0.01 -2-Scf steps 8.90 0.89 +2-Scf steps 33.56 2.58 ----------------------------------------------------------------------------- - 2-Scf steps: Davidson 7.26 0.73 - 2-Scf steps: GetNewRho 0.16 0.02 - 2-Scf steps: Hartree 0.07 0.01 - 2-Scf steps: MgridSubspace 0.93 0.09 - 2-Scf steps: MixRho 0.02 0.00 - 2-Scf steps: exchange/correlation 0.13 0.01 - -3-MgridSubspace 0.93 0.09 + 2-Scf steps: Davidson 29.28 2.25 + 2-Scf steps: GetNewRho 0.23 0.02 + 2-Scf steps: Hartree 0.12 0.01 + 2-Scf steps: MgridSubspace 2.78 0.21 + 2-Scf steps: MixRho 0.05 0.00 + 2-Scf steps: exchange/correlation 0.25 0.02 + +3-MgridSubspace 2.78 0.21 ----------------------------------------------------------------------------- - 3-MgridSubspace: AppNls 0.06 0.01 - 3-MgridSubspace: Beta x psi 0.06 0.01 - 3-MgridSubspace: Diagonalization 0.11 0.01 - 3-MgridSubspace: Mg_eig 0.69 0.07 + 3-MgridSubspace: AppNls 0.06 0.00 + 3-MgridSubspace: Beta x psi 0.24 0.02 + 3-MgridSubspace: Diagonalization 0.36 0.03 + 3-MgridSubspace: Mg_eig 0.03 0.00 -3-ReinitIonicPotentials 0.13 0.01 +3-ReinitIonicPotentials 0.16 0.01 ----------------------------------------------------------------------------- 3-ReinitIonicPotentials: GetNlop 0.03 0.00 - 3-ReinitIonicPotentials: GetWeight 0.10 0.01 + 3-ReinitIonicPotentials: GetWeight 0.12 0.01 3-ReinitIonicPotentials: get_QI 0.00 0.00 3-ReinitIonicPotentials: get_qqq 0.00 0.00 3-ReinitIonicPotentials: init_nuc 0.01 0.00 -4-Diagonalization 0.23 0.02 +4-Diagonalization 0.70 0.05 ----------------------------------------------------------------------------- - 4-Diagonalization: AppNls 0.07 0.01 - 4-Diagonalization: Eigensolver 0.00 0.00 - 4-Diagonalization: Update orbitals 0.02 0.00 - 4-Diagonalization: apply operators 0.19 0.02 - 4-Diagonalization: dsygvx/zhegvx/folded 0.00 0.00 - 4-Diagonalization: lapack 0.00 0.00 - 4-Diagonalization: matrix setup/reduce 0.02 0.00 - -5-Functional 0.15 0.01 + 4-Diagonalization: Eigensolver 0.04 0.00 + 4-Diagonalization: Hpsi 0.41 0.03 + 4-Diagonalization: Update orbitals 0.04 0.00 + 4-Diagonalization: dsygvx/zhegvx/folded 0.01 0.00 + 4-Diagonalization: lapack 0.04 0.00 + 4-Diagonalization: matrix setup/reduce 0.21 0.02 + +5-Functional 0.26 0.02 ----------------------------------------------------------------------------- - 5-Functional: apply gradient 0.02 0.00 - 5-Functional: apply laplacian 0.01 0.00 - 5-Functional: libxc 0.08 0.01 - 5-Functional: vxc 0.14 0.01 - 5-Functional: vxc grad 0.12 0.01 - 5-Functional: vxc local 0.03 0.00 + 5-Functional: apply gradient 0.10 0.01 + 5-Functional: apply laplacian 0.02 0.00 + 5-Functional: libxc 0.10 0.01 + 5-Functional: vxc 0.26 0.02 + 5-Functional: vxc grad 0.22 0.02 + 5-Functional: vxc local 0.04 0.00 5-Functional: vxc nonlocal 0.00 0.00 -6-Davidson 7.26 0.73 +6-Davidson 29.28 2.25 ----------------------------------------------------------------------------- - 6-Davidson: Betaxpsi 0.73 0.07 - 6-Davidson: apply hamiltonian 2.15 0.21 - 6-Davidson: diagonalization 0.21 0.02 - 6-Davidson: generate residuals 0.44 0.04 - 6-Davidson: matrix setup/reduce 0.64 0.06 - 6-Davidson: normalization 0.16 0.02 - 6-Davidson: precondition 2.45 0.25 - 6-Davidson: refresh h_psi and s_psi 0.05 0.01 - 6-Davidson: reset hr,sr,vr 0.00 0.00 - 6-Davidson: rotate orbitals 0.19 0.02 - -AppNls 0.84 0.08 + 6-Davidson: Betaxpsi 2.86 0.22 + 6-Davidson: apply hamiltonian 6.24 0.48 + 6-Davidson: diagonalization 1.44 0.11 + 6-Davidson: generate residuals 0.81 0.06 + 6-Davidson: matrix setup/reduce 3.58 0.28 + 6-Davidson: normalization 1.22 0.09 + 6-Davidson: precondition 12.25 0.94 + 6-Davidson: refresh h_psi and s_psi 0.06 0.00 + 6-Davidson: reset hr,sr,vr 0.01 0.00 + 6-Davidson: rotate orbitals 0.43 0.03 + +AppNls 1.10 0.08 ----------------------------------------------------------------------------- AppNls: data_rearrange 0.01 0.00 --------------------------------------------------------------------------- - AppNls: data_rearrange: alloc and zeros 0.01 0.00 + AppNls: data_rearrange: alloc and zeros 0.00 0.00 AppNls: data_rearrange: dnm 0.00 0.00 AppNls: data_rearrange: sint 0.00 0.00 - AppNls: nv 0.49 0.05 - AppNls: nv_work 0.00 0.00 + AppNls: nv 0.90 0.07 + AppNls: nv_work 0.01 0.00 -App_gradient 0.11 0.01 +App_gradient 0.29 0.02 + +Compute Hpsi 0.41 0.03 +----------------------------------------------------------------------------- + Compute Hpsi: AppNls 0.05 0.00 + Compute Hpsi: Threaded Apply H 0.36 0.03 -GlobalSums 0.09 0.01 +GlobalSums 0.12 0.01 -Init 0.74 0.07 +Init 1.21 0.09 -Init Voronoi 0.05 0.01 +Init Voronoi 0.07 0.01 -Mix rho 0.02 0.00 +Mix rho 0.05 0.00 ----------------------------------------------------------------------------- Mix rho: Broyden 0.02 0.00 Mix rho: Linear 0.00 0.00 -Orbital 0.01 0.00 +Orbital 0.02 0.00 ----------------------------------------------------------------------------- - Orbital: phase and set 0.01 0.00 - Orbital: proj cal 0.01 0.00 + Orbital: phase and set 0.02 0.00 + Orbital: proj cal 0.02 0.00 -VhPfft 0.07 0.01 +VhPfft 0.12 0.01 -Weight 0.04 0.00 +Weight 0.06 0.00 -radial beta 0.17 0.02 +radial beta 0.21 0.02 ------------------------- TIMING INFORMATION FOR THREADS ------------------- Min Max Avg -GlobalSums 0.06 0.06 0.06 +GlobalSums 2.38 2.38 1.19 ----------------------------------------------------------------------------- -Mg_eig 0.68 0.68 0.68 +Mg_eig 2.08 2.08 1.04 ----------------------------------------------------------------------------- - Mg_eig: apply hamiltonian 0.48 0.48 0.48 - Mg_eig: mgrid_solv 0.13 0.13 0.13 + Mg_eig: apply hamiltonian 0.96 0.96 0.48 + Mg_eig: mgrid_solv 0.55 0.55 0.28 diff --git a/tests/RMG/Si-8atoms_EXX_kpoints/input b/tests/RMG/Si-8atoms_EXX_kpoints/input index df74a01e5..8ed973fdc 100644 --- a/tests/RMG/Si-8atoms_EXX_kpoints/input +++ b/tests/RMG/Si-8atoms_EXX_kpoints/input @@ -1,6 +1,6 @@ # Description of run. description="Si bulk" -test_energy = "-31.57991193" +test_energy = "-31.57998926" #spin_polarization="true" diff --git a/tests/RMG/Si-8atoms_EXX_kpoints/input.ref.log b/tests/RMG/Si-8atoms_EXX_kpoints/input.ref.log index 793021574..6a2b3788e 100644 --- a/tests/RMG/Si-8atoms_EXX_kpoints/input.ref.log +++ b/tests/RMG/Si-8atoms_EXX_kpoints/input.ref.log @@ -1,4 +1,4 @@ -RMG initialization ... 1 image(s) total, 1 per node. 24 MPI processes/image. Thread level 2. +RMG initialization ... 1 image(s) total, 1 per node. 16 MPI processes/image. Thread level 2. * * * * * * * * * * @@ -8,9 +8,9 @@ RMG initialization ... 1 image(s) total, 1 per node. 24 MPI processes/image. Thr -- A Real Space Multigrid Electronic structure code -- -- More information at www.rmgdft.org -- -Code Revision: v4.0.0_beta_1416_g833060f1 -Build Date: Nov 21 2022 17:21:43 -Start time: Wed Nov 23 09:39:25 2022 +Code Revision: 5.0.0_beta1_135_ga9bc109b +Build Date: Mar 29 2023 18:32:46 +Start time: Wed Mar 29 18:38:19 2023 NOTICE: RMG internal pseudopotentials have switched to ONCVP from Ultrasoft. You can revert to Ultrasoft by @@ -31,15 +31,15 @@ Run Setup System charge: Neutral Processor Topology - Total PEs: 12 - X direction: 3 + Total PEs: 8 + X direction: 2 Y direction: 2 Z direction: 2 MG Threads/PE: 1 OMP Threads/PE: 1 Grid Points (Linear Anisotropy: 1.000) - X: Total: 24 Per PE: 8 Spacing:0.425 a0 + X: Total: 24 Per PE: 12 Spacing:0.425 a0 Y: Total: 24 Per PE: 12 Spacing:0.425 a0 Z: Total: 24 Per PE: 12 Spacing:0.425 a0 @@ -150,9 +150,9 @@ Pseudopotential generation information: Memory usage (Mbytes): Min Max Total - wave functions 8.85 8.85 212.36 - beta-functions 1.18 1.18 28.36 - vexx 2.21 2.21 26.54 + wave functions 13.27 13.27 212.35 + beta-functions 17.72 17.72 141.72 + vexx 3.32 3.32 26.54 @@ -197,130 +197,130 @@ Diagonalization using lapack for step=0 count=5 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 -1 0] -5.9135 [2.000] -1.7210 [2.000] -1.7210 [2.000] -1.7210 [2.000] -1.7210 [2.000] -[kpt 0 -1 1] -1.7210 [2.000] -1.7210 [2.000] 3.2454 [2.000] 3.2454 [2.000] 3.2454 [2.000] -[kpt 0 -1 2] 3.2454 [2.000] 3.2454 [2.000] 3.2454 [2.000] 6.5377 [2.000] 6.5377 [2.000] -[kpt 0 -1 3] 6.5377 [2.000] 9.4794 [0.000] 9.4794 [0.000] 9.4794 [0.000] 9.5250 [0.000] -[kpt 0 -1 4] 9.5250 [0.000] 9.5250 [0.000] 9.5250 [0.000] 9.5250 [0.000] 9.5250 [0.000] -[kpt 0 -1 5] 9.8854 [0.000] 17.3352 [0.000] 17.3352 [0.000] 17.3352 [0.000] 17.3352 [0.000] -[kpt 0 -1 6] 17.3352 [0.000] 17.3352 [0.000] +[kpt 0 -1 0] -5.9135 [2.000] -1.7214 [2.000] -1.7214 [2.000] -1.7214 [2.000] -1.7214 [2.000] +[kpt 0 -1 1] -1.7214 [2.000] -1.7214 [2.000] 3.2423 [2.000] 3.2423 [2.000] 3.2423 [2.000] +[kpt 0 -1 2] 3.2423 [2.000] 3.2423 [2.000] 3.2423 [2.000] 6.5328 [2.000] 6.5328 [2.000] +[kpt 0 -1 3] 6.5328 [2.000] 9.4688 [0.000] 9.4688 [0.000] 9.4688 [0.000] 9.5182 [0.000] +[kpt 0 -1 4] 9.5182 [0.000] 9.5182 [0.000] 9.5182 [0.000] 9.5182 [0.000] 9.5182 [0.000] +[kpt 0 -1 5] 9.8844 [0.000] 17.3090 [0.000] 17.3090 [0.000] 17.3090 [0.000] 17.3090 [0.000] +[kpt 0 -1 6] 17.3090 [0.000] 17.3090 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 -1 0] -5.6355 [2.000] -3.4718 [2.000] -1.6649 [2.000] -1.6649 [2.000] -1.6649 [2.000] -[kpt 1 -1 1] -1.6649 [2.000] 0.3461 [2.000] 2.7449 [2.000] 2.7449 [2.000] 2.7449 [2.000] -[kpt 1 -1 2] 2.7449 [2.000] 3.5095 [2.000] 3.5095 [2.000] 5.0217 [2.000] 5.5549 [2.000] -[kpt 1 -1 3] 5.5549 [2.000] 8.6025 [0.000] 9.1416 [0.000] 10.9679 [0.000] 10.9679 [0.000] -[kpt 1 -1 4] 11.0723 [0.000] 11.0723 [0.000] 11.0723 [0.000] 11.0723 [0.000] 11.1952 [0.000] -[kpt 1 -1 5] 11.3261 [0.000] 16.2168 [0.000] 16.2168 [0.000] 16.6372 [0.000] 16.6372 [0.000] -[kpt 1 -1 6] 16.6372 [0.000] 16.6372 [0.000] +[kpt 1 -1 0] -5.6354 [2.000] -3.4718 [2.000] -1.6653 [2.000] -1.6653 [2.000] -1.6653 [2.000] +[kpt 1 -1 1] -1.6653 [2.000] 0.3450 [2.000] 2.7423 [2.000] 2.7423 [2.000] 2.7423 [2.000] +[kpt 1 -1 2] 2.7423 [2.000] 3.5062 [2.000] 3.5062 [2.000] 5.0171 [2.000] 5.5492 [2.000] +[kpt 1 -1 3] 5.5492 [2.000] 8.5995 [0.000] 9.1345 [0.000] 10.9553 [0.000] 10.9553 [0.000] +[kpt 1 -1 4] 11.0639 [0.000] 11.0639 [0.000] 11.0639 [0.000] 11.0639 [0.000] 11.1928 [0.000] +[kpt 1 -1 5] 11.3171 [0.000] 16.1943 [0.000] 16.1943 [0.000] 16.6152 [0.000] 16.6152 [0.000] +[kpt 1 -1 6] 16.6152 [0.000] 16.6152 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 -1 0] -4.8066 [2.000] -4.8066 [2.000] -1.6041 [2.000] -1.6041 [2.000] -1.6041 [2.000] -[kpt 2 -1 1] -1.6041 [2.000] 2.3362 [2.000] 2.3362 [2.000] 2.3362 [2.000] 2.3362 [2.000] -[kpt 2 -1 2] 2.6497 [2.000] 2.6498 [2.000] 4.3020 [2.000] 4.3020 [2.000] 4.3022 [2.000] -[kpt 2 -1 3] 4.3022 [2.000] 8.6380 [0.000] 8.6382 [0.000] 12.2726 [0.000] 12.2732 [0.000] -[kpt 2 -1 4] 13.3525 [0.000] 13.3525 [0.000] 13.3525 [0.000] 13.3525 [0.000] 13.6496 [0.000] -[kpt 2 -1 5] 13.6496 [0.000] 13.6504 [0.000] 13.6504 [0.000] 15.1250 [0.000] 15.1250 [0.000] -[kpt 2 -1 6] 15.1250 [0.000] 15.1250 [0.000] +[kpt 2 -1 0] -4.8065 [2.000] -4.8065 [2.000] -1.6045 [2.000] -1.6045 [2.000] -1.6045 [2.000] +[kpt 2 -1 1] -1.6045 [2.000] 2.3341 [2.000] 2.3341 [2.000] 2.3341 [2.000] 2.3341 [2.000] +[kpt 2 -1 2] 2.6477 [2.000] 2.6478 [2.000] 4.2977 [2.000] 4.2977 [2.000] 4.2977 [2.000] +[kpt 2 -1 3] 4.2977 [2.000] 8.6343 [0.000] 8.6344 [0.000] 12.2679 [0.000] 12.2680 [0.000] +[kpt 2 -1 4] 13.3417 [0.000] 13.3417 [0.000] 13.3417 [0.000] 13.3417 [0.000] 13.6321 [0.000] +[kpt 2 -1 5] 13.6321 [0.000] 13.6321 [0.000] 13.6321 [0.000] 15.1059 [0.000] 15.1059 [0.000] +[kpt 2 -1 6] 15.1059 [0.000] 15.1059 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 -1 0] -5.3629 [2.000] -3.2861 [2.000] -3.2861 [2.000] -2.1893 [2.000] -1.1387 [2.000] -[kpt 3 -1 1] 0.1164 [2.000] 0.1164 [2.000] 1.9039 [2.000] 2.8228 [2.000] 2.8228 [2.000] -[kpt 3 -1 2] 3.4081 [2.000] 3.4081 [2.000] 3.5515 [2.000] 3.6963 [2.000] 4.7045 [2.000] -[kpt 3 -1 3] 6.0858 [2.000] 9.8763 [0.000] 10.0043 [0.000] 10.2133 [0.000] 10.2133 [0.000] -[kpt 3 -1 4] 10.2297 [0.000] 11.1219 [0.000] 12.2125 [0.000] 12.2125 [0.000] 13.1868 [0.000] -[kpt 3 -1 5] 13.7769 [0.000] 15.3241 [0.000] 15.3241 [0.000] 15.5675 [0.000] 16.1667 [0.000] -[kpt 3 -1 6] 16.1667 [0.000] 16.7445 [0.000] +[kpt 3 -1 0] -5.3628 [2.000] -3.2862 [2.000] -3.2862 [2.000] -2.1895 [2.000] -1.1392 [2.000] +[kpt 3 -1 1] 0.1154 [2.000] 0.1154 [2.000] 1.9020 [2.000] 2.8202 [2.000] 2.8202 [2.000] +[kpt 3 -1 2] 3.4050 [2.000] 3.4050 [2.000] 3.5480 [2.000] 3.6926 [2.000] 4.7005 [2.000] +[kpt 3 -1 3] 6.0803 [2.000] 9.8690 [0.000] 9.9969 [0.000] 10.2072 [0.000] 10.2072 [0.000] +[kpt 3 -1 4] 10.2179 [0.000] 11.1119 [0.000] 12.2025 [0.000] 12.2025 [0.000] 13.1772 [0.000] +[kpt 3 -1 5] 13.7659 [0.000] 15.3042 [0.000] 15.3042 [0.000] 15.5461 [0.000] 16.1452 [0.000] +[kpt 3 -1 6] 16.1452 [0.000] 16.7217 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 -1 0] -4.5595 [2.000] -4.5595 [2.000] -2.7935 [2.000] -2.7935 [2.000] -0.4911 [2.000] -[kpt 4 -1 1] -0.4910 [2.000] 1.8487 [2.000] 1.8488 [2.000] 1.9860 [2.000] 1.9860 [2.000] -[kpt 4 -1 2] 3.5321 [2.000] 3.5321 [2.000] 3.5992 [2.000] 3.5992 [2.000] 4.8090 [2.000] -[kpt 4 -1 3] 4.8090 [2.000] 10.1392 [0.000] 10.1392 [0.000] 11.3101 [0.000] 11.3103 [0.000] -[kpt 4 -1 4] 11.4421 [0.000] 11.4424 [0.000] 13.2365 [0.000] 13.2366 [0.000] 13.6989 [0.000] -[kpt 4 -1 5] 13.6990 [0.000] 14.5556 [0.000] 14.5558 [0.000] 15.6399 [0.000] 15.6402 [0.000] -[kpt 4 -1 6] 15.6688 [0.000] 15.6691 [0.000] +[kpt 4 -1 0] -4.5595 [2.000] -4.5595 [2.000] -2.7937 [2.000] -2.7937 [2.000] -0.4918 [2.000] +[kpt 4 -1 1] -0.4918 [2.000] 1.8471 [2.000] 1.8472 [2.000] 1.9842 [2.000] 1.9842 [2.000] +[kpt 4 -1 2] 3.5292 [2.000] 3.5292 [2.000] 3.5960 [2.000] 3.5960 [2.000] 4.8046 [2.000] +[kpt 4 -1 3] 4.8046 [2.000] 10.1313 [0.000] 10.1313 [0.000] 11.3019 [0.000] 11.3019 [0.000] +[kpt 4 -1 4] 11.4326 [0.000] 11.4327 [0.000] 13.2234 [0.000] 13.2235 [0.000] 13.6824 [0.000] +[kpt 4 -1 5] 13.6825 [0.000] 14.5428 [0.000] 14.5428 [0.000] 15.6185 [0.000] 15.6186 [0.000] +[kpt 4 -1 6] 15.6521 [0.000] 15.6522 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -[kpt 5 -1 0] -3.8511 [2.000] -3.8511 [2.000] -3.8511 [2.000] -3.8511 [2.000] 0.6253 [2.000] -[kpt 5 -1 1] 0.6253 [2.000] 0.6253 [2.000] 0.6253 [2.000] 2.4816 [2.000] 2.4816 [2.000] -[kpt 5 -1 2] 2.4816 [2.000] 2.4816 [2.000] 4.8783 [2.000] 4.8783 [2.000] 4.8784 [2.000] -[kpt 5 -1 3] 4.8784 [2.000] 10.3952 [0.000] 10.3953 [0.000] 10.3953 [0.000] 10.3953 [0.000] -[kpt 5 -1 4] 12.4440 [0.000] 12.4440 [0.000] 12.4442 [0.000] 12.4445 [0.000] 14.4159 [0.000] -[kpt 5 -1 5] 14.4161 [0.000] 14.4162 [0.000] 14.4162 [0.000] 15.6296 [0.000] 15.6299 [0.000] -[kpt 5 -1 6] 15.6299 [0.000] 15.6299 [0.000] +[kpt 5 -1 0] -3.8511 [2.000] -3.8511 [2.000] -3.8511 [2.000] -3.8511 [2.000] 0.6242 [2.000] +[kpt 5 -1 1] 0.6242 [2.000] 0.6242 [2.000] 0.6242 [2.000] 2.4797 [2.000] 2.4797 [2.000] +[kpt 5 -1 2] 2.4797 [2.000] 2.4797 [2.000] 4.8738 [2.000] 4.8738 [2.000] 4.8738 [2.000] +[kpt 5 -1 3] 4.8738 [2.000] 10.3872 [0.000] 10.3872 [0.000] 10.3872 [0.000] 10.3872 [0.000] +[kpt 5 -1 4] 12.4297 [0.000] 12.4297 [0.000] 12.4297 [0.000] 12.4298 [0.000] 14.4042 [0.000] +[kpt 5 -1 5] 14.4042 [0.000] 14.4042 [0.000] 14.4043 [0.000] 15.6141 [0.000] 15.6142 [0.000] +[kpt 5 -1 6] 15.6142 [0.000] 15.6143 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 -[kpt 6 -1 0] -5.1004 [2.000] -3.1827 [2.000] -3.1827 [2.000] -3.1827 [2.000] -0.2560 [2.000] -[kpt 6 -1 1] -0.2560 [2.000] -0.2560 [2.000] 2.2947 [2.000] 2.6558 [2.000] 2.6558 [2.000] -[kpt 6 -1 2] 2.6558 [2.000] 3.9369 [2.000] 3.9369 [2.000] 3.9369 [2.000] 5.5486 [2.000] -[kpt 6 -1 3] 5.5486 [2.000] 9.2372 [0.000] 9.9783 [0.000] 9.9783 [0.000] 9.9783 [0.000] -[kpt 6 -1 4] 11.0400 [0.000] 11.0400 [0.000] 13.0513 [0.000] 13.0513 [0.000] 13.0513 [0.000] -[kpt 6 -1 5] 14.7151 [0.000] 14.7151 [0.000] 14.7151 [0.000] 14.7374 [0.000] 16.7116 [0.000] -[kpt 6 -1 6] 16.7116 [0.000] 16.7116 [0.000] +[kpt 6 -1 0] -5.1003 [2.000] -3.1828 [2.000] -3.1828 [2.000] -3.1828 [2.000] -0.2568 [2.000] +[kpt 6 -1 1] -0.2568 [2.000] -0.2568 [2.000] 2.2927 [2.000] 2.6536 [2.000] 2.6536 [2.000] +[kpt 6 -1 2] 2.6536 [2.000] 3.9330 [2.000] 3.9330 [2.000] 3.9330 [2.000] 5.5430 [2.000] +[kpt 6 -1 3] 5.5430 [2.000] 9.2335 [0.000] 9.9715 [0.000] 9.9715 [0.000] 9.9715 [0.000] +[kpt 6 -1 4] 11.0272 [0.000] 11.0272 [0.000] 13.0395 [0.000] 13.0395 [0.000] 13.0395 [0.000] +[kpt 6 -1 5] 14.6956 [0.000] 14.6956 [0.000] 14.6956 [0.000] 14.7281 [0.000] 16.6908 [0.000] +[kpt 6 -1 6] 16.6908 [0.000] 16.6908 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 -[kpt 7 -1 0] -4.3380 [2.000] -4.3379 [2.000] -3.0617 [2.000] -3.0617 [2.000] -0.6094 [2.000] -[kpt 7 -1 1] -0.6094 [2.000] 0.8954 [2.000] 0.8954 [2.000] 2.7359 [2.000] 2.7359 [2.000] -[kpt 7 -1 2] 4.0311 [2.000] 4.0311 [2.000] 4.4199 [2.000] 4.4200 [2.000] 4.6203 [2.000] -[kpt 7 -1 3] 4.6205 [2.000] 10.0557 [0.000] 10.0558 [0.000] 11.0605 [0.000] 11.0605 [0.000] -[kpt 7 -1 4] 11.1845 [0.000] 11.1848 [0.000] 12.3081 [0.000] 12.3081 [0.000] 12.8317 [0.000] -[kpt 7 -1 5] 12.8324 [0.000] 14.1452 [0.000] 14.1452 [0.000] 16.4274 [0.000] 16.4275 [0.000] -[kpt 7 -1 6] 17.6438 [0.000] 17.6438 [0.000] +[kpt 7 -1 0] -4.3379 [2.000] -4.3379 [2.000] -3.0618 [2.000] -3.0618 [2.000] -0.6101 [2.000] +[kpt 7 -1 1] -0.6101 [2.000] 0.8943 [2.000] 0.8943 [2.000] 2.7337 [2.000] 2.7337 [2.000] +[kpt 7 -1 2] 4.0274 [2.000] 4.0274 [2.000] 4.4165 [2.000] 4.4166 [2.000] 4.6158 [2.000] +[kpt 7 -1 3] 4.6158 [2.000] 10.0503 [0.000] 10.0504 [0.000] 11.0521 [0.000] 11.0521 [0.000] +[kpt 7 -1 4] 11.1733 [0.000] 11.1733 [0.000] 12.2950 [0.000] 12.2950 [0.000] 12.8161 [0.000] +[kpt 7 -1 5] 12.8161 [0.000] 14.1283 [0.000] 14.1284 [0.000] 16.4146 [0.000] 16.4146 [0.000] +[kpt 7 -1 6] 17.6210 [0.000] 17.6210 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 -[kpt 8 -1 0] -3.7416 [2.000] -3.7416 [2.000] -3.7416 [2.000] -3.7416 [2.000] -0.1699 [2.000] -[kpt 8 -1 1] -0.1699 [2.000] -0.1699 [2.000] -0.1698 [2.000] 3.7529 [2.000] 3.7529 [2.000] -[kpt 8 -1 2] 3.7529 [2.000] 3.7530 [2.000] 4.9384 [2.000] 4.9384 [2.000] 4.9385 [2.000] -[kpt 8 -1 3] 4.9386 [2.000] 9.9768 [0.000] 9.9768 [0.000] 9.9768 [0.000] 9.9769 [0.000] -[kpt 8 -1 4] 12.2033 [0.000] 12.2033 [0.000] 12.2036 [0.000] 12.2039 [0.000] 12.4526 [0.000] -[kpt 8 -1 5] 12.4530 [0.000] 12.4530 [0.000] 12.4531 [0.000] 18.1160 [0.000] 18.1163 [0.000] -[kpt 8 -1 6] 18.1163 [0.000] 18.1164 [0.000] +[kpt 8 -1 0] -3.7416 [2.000] -3.7416 [2.000] -3.7416 [2.000] -3.7416 [2.000] -0.1706 [2.000] +[kpt 8 -1 1] -0.1706 [2.000] -0.1706 [2.000] -0.1706 [2.000] 3.7499 [2.000] 3.7500 [2.000] +[kpt 8 -1 2] 3.7500 [2.000] 3.7500 [2.000] 4.9339 [2.000] 4.9339 [2.000] 4.9339 [2.000] +[kpt 8 -1 3] 4.9339 [2.000] 9.9712 [0.000] 9.9712 [0.000] 9.9712 [0.000] 9.9712 [0.000] +[kpt 8 -1 4] 12.1896 [0.000] 12.1896 [0.000] 12.1896 [0.000] 12.1897 [0.000] 12.4397 [0.000] +[kpt 8 -1 5] 12.4397 [0.000] 12.4397 [0.000] 12.4397 [0.000] 18.0972 [0.000] 18.0973 [0.000] +[kpt 8 -1 6] 18.0973 [0.000] 18.0973 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 -[kpt 9 -1 0] -3.6133 [2.000] -3.6133 [2.000] -3.6133 [2.000] -3.6133 [2.000] -0.6968 [2.000] -[kpt 9 -1 1] -0.6968 [2.000] -0.6968 [2.000] -0.6968 [2.000] 5.0022 [2.000] 5.0022 [2.000] -[kpt 9 -1 2] 5.0022 [2.000] 5.0023 [2.000] 5.0023 [2.000] 5.0023 [2.000] 5.0024 [2.000] -[kpt 9 -1 3] 5.0024 [2.000] 8.9606 [0.000] 8.9606 [0.000] 8.9606 [0.000] 8.9606 [0.000] -[kpt 9 -1 4] 11.9597 [0.000] 11.9597 [0.000] 11.9597 [0.000] 11.9602 [0.000] 11.9602 [0.000] -[kpt 9 -1 5] 11.9602 [0.000] 11.9603 [0.000] 11.9603 [0.000] 19.4725 [0.000] 19.4728 [0.000] -[kpt 9 -1 6] 19.4728 [0.000] 19.4728 [0.000] +[kpt 9 -1 0] -3.6133 [2.000] -3.6133 [2.000] -3.6133 [2.000] -3.6133 [2.000] -0.6973 [2.000] +[kpt 9 -1 1] -0.6973 [2.000] -0.6973 [2.000] -0.6973 [2.000] 4.9977 [2.000] 4.9977 [2.000] +[kpt 9 -1 2] 4.9977 [2.000] 4.9977 [2.000] 4.9977 [2.000] 4.9977 [2.000] 4.9977 [2.000] +[kpt 9 -1 3] 4.9977 [2.000] 8.9582 [0.000] 8.9582 [0.000] 8.9582 [0.000] 8.9582 [0.000] +[kpt 9 -1 4] 11.9467 [0.000] 11.9467 [0.000] 11.9467 [0.000] 11.9467 [0.000] 11.9467 [0.000] +[kpt 9 -1 5] 11.9467 [0.000] 11.9467 [0.000] 11.9467 [0.000] 19.4483 [0.000] 19.4483 [0.000] +[kpt 9 -1 6] 19.4483 [0.000] 19.4483 [0.000] Charge density mixing: Linear with a constant of 0.50 @@ -340,135 +340,141 @@ Diagonalization using lapack for step=0 count=9 Diagonalization using lapack for step=0 count=10 -FERMI ENERGY = 6.13896246 eV -@@ EIGENVALUE SUM = 1.129559 Ha +FERMI ENERGY = 6.15115147 eV +@@ EIGENVALUE SUM = 1.132814 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -1.650893 Ha -@@ VXC = -12.289598 Ha -@@ EXC = -9.440375 Ha -@@ TOTAL ENERGY = -31.471628 Ha +@@ ELECTROSTATIC = -1.650867 Ha +@@ VXC = -12.289542 Ha +@@ EXC = -9.440328 Ha +@@ TOTAL ENERGY = -31.468356 Ha @@ estimated error = **************** Charge density mixing: Linear with a constant of 0.50 + + write_data: Opening output file 'Waves/wave.out.restart' failed + Trying to create subdirectory in case it does not exist + + Creating directory Waves successfully + WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.3 Mb -WriteData: writing took 0.0 seconds, writing speed 2612.652 Mbps +WriteData: total size of each of the 8 files = 3.5 Mb +WriteData: writing took 0.0 seconds, writing speed 624.723 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 0 0] -6.0329 [2.000] -1.8741 [2.000] -1.8739 [2.000] -1.8737 [2.000] -1.8665 [2.000] -[kpt 0 0 1] -1.8662 [2.000] -1.8652 [2.000] 3.1316 [2.000] 3.1317 [2.000] 3.1317 [2.000] -[kpt 0 0 2] 3.1317 [2.000] 3.1317 [2.000] 3.1317 [2.000] 6.1390 [2.000] 6.1390 [2.000] -[kpt 0 0 3] 6.1390 [2.000] 7.7717 [0.000] 7.7722 [0.000] 7.7958 [0.000] 7.7964 [0.000] -[kpt 0 0 4] 7.7973 [0.000] 8.9924 [0.000] 8.9924 [0.000] 8.9924 [0.000] +[kpt 0 0 0] -6.0402 [2.000] -1.8772 [2.000] -1.8754 [2.000] -1.8753 [2.000] -1.8639 [2.000] +[kpt 0 0 1] -1.8635 [2.000] -1.8599 [2.000] 3.1287 [2.000] 3.1315 [2.000] 3.1319 [2.000] +[kpt 0 0 2] 3.1330 [2.000] 3.1332 [2.000] 3.1359 [2.000] 6.1426 [2.000] 6.1431 [2.000] +[kpt 0 0 3] 6.1512 [2.000] 7.7996 [0.000] 7.8007 [0.000] 7.8597 [0.000] 7.8662 [0.000] +[kpt 0 0 4] 7.8695 [0.000] 8.9949 [0.000] 8.9963 [0.000] 9.0033 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 0 0] -5.7479 [2.000] -3.6257 [2.000] -1.7890 [2.000] -1.7886 [2.000] -1.7812 [2.000] -[kpt 1 0 1] -1.7806 [2.000] 0.2417 [2.000] 2.6026 [2.000] 2.6027 [2.000] 2.6036 [2.000] -[kpt 1 0 2] 2.6036 [2.000] 3.3949 [2.000] 3.3950 [2.000] 4.7691 [2.000] 5.2947 [2.000] -[kpt 1 0 3] 5.2947 [2.000] 7.2527 [0.000] 8.4356 [0.000] 9.2579 [0.000] 9.2618 [0.000] -[kpt 1 0 4] 9.2762 [0.000] 9.2776 [0.000] 10.2863 [0.000] 10.2869 [0.000] +[kpt 1 0 0] -5.7537 [2.000] -3.6244 [2.000] -1.7909 [2.000] -1.7905 [2.000] -1.7771 [2.000] +[kpt 1 0 1] -1.7760 [2.000] 0.2429 [2.000] 2.6026 [2.000] 2.6037 [2.000] 2.6052 [2.000] +[kpt 1 0 2] 2.6060 [2.000] 3.3957 [2.000] 3.3974 [2.000] 4.7744 [2.000] 5.2975 [2.000] +[kpt 1 0 3] 5.3006 [2.000] 7.2819 [0.000] 8.4580 [0.000] 9.2736 [0.000] 9.2903 [0.000] +[kpt 1 0 4] 9.3685 [0.000] 9.3703 [0.000] 10.2952 [0.000] 10.3005 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 0 0] -4.9398 [2.000] -4.9238 [2.000] -1.7001 [2.000] -1.6997 [2.000] -1.6914 [2.000] -[kpt 2 0 1] -1.6913 [2.000] 2.1768 [2.000] 2.1768 [2.000] 2.1778 [2.000] 2.1778 [2.000] -[kpt 2 0 2] 2.5169 [2.000] 2.5287 [2.000] 4.1503 [2.000] 4.1503 [2.000] 4.1538 [2.000] -[kpt 2 0 3] 4.1538 [2.000] 7.5982 [0.000] 7.6155 [0.000] 11.0622 [0.000] 11.2445 [0.000] -[kpt 2 0 4] 11.9149 [0.000] 11.9158 [0.000] 11.9159 [0.000] 11.9193 [0.000] +[kpt 2 0 0] -4.9382 [2.000] -4.9293 [2.000] -1.7024 [2.000] -1.7010 [2.000] -1.6875 [2.000] +[kpt 2 0 1] -1.6866 [2.000] 2.1782 [2.000] 2.1784 [2.000] 2.1792 [2.000] 2.1795 [2.000] +[kpt 2 0 2] 2.5211 [2.000] 2.5301 [2.000] 4.1521 [2.000] 4.1539 [2.000] 4.1557 [2.000] +[kpt 2 0 3] 4.1575 [2.000] 7.6229 [0.000] 7.6465 [0.000] 11.1251 [0.000] 11.2683 [0.000] +[kpt 2 0 4] 11.9312 [0.000] 11.9524 [0.000] 11.9739 [0.000] 11.9824 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 0 0] -5.4592 [2.000] -3.4057 [2.000] -3.4051 [2.000] -2.2600 [2.000] -1.2435 [2.000] -[kpt 3 0 1] 0.0426 [2.000] 0.0427 [2.000] 1.7287 [2.000] 2.6750 [2.000] 2.6751 [2.000] -[kpt 3 0 2] 3.2873 [2.000] 3.2874 [2.000] 3.3987 [2.000] 3.6009 [2.000] 4.4759 [2.000] -[kpt 3 0 3] 5.8435 [2.000] 8.2780 [0.000] 8.7656 [0.000] 8.7664 [0.000] 9.4860 [0.000] -[kpt 3 0 4] 9.6275 [0.000] 10.0580 [0.000] 10.6363 [0.000] 10.6370 [0.000] +[kpt 3 0 0] -5.4633 [2.000] -3.4022 [2.000] -3.4013 [2.000] -2.2591 [2.000] -1.2384 [2.000] +[kpt 3 0 1] 0.0447 [2.000] 0.0450 [2.000] 1.7321 [2.000] 2.6775 [2.000] 2.6780 [2.000] +[kpt 3 0 2] 3.2906 [2.000] 3.2912 [2.000] 3.4043 [2.000] 3.6054 [2.000] 4.4808 [2.000] +[kpt 3 0 3] 5.8510 [2.000] 8.2867 [0.000] 8.8149 [0.000] 8.8172 [0.000] 9.4922 [0.000] +[kpt 3 0 4] 9.6320 [0.000] 10.0892 [0.000] 10.6916 [0.000] 10.6949 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 0 0] -4.6598 [2.000] -4.6446 [2.000] -2.8604 [2.000] -2.8587 [2.000] -0.5560 [2.000] -[kpt 4 0 1] -0.5557 [2.000] 1.7630 [2.000] 1.7774 [2.000] 1.8097 [2.000] 1.8148 [2.000] -[kpt 4 0 2] 3.3621 [2.000] 3.3623 [2.000] 3.4851 [2.000] 3.4887 [2.000] 4.6717 [2.000] -[kpt 4 0 3] 4.6806 [2.000] 9.0769 [0.000] 9.1158 [0.000] 10.0970 [0.000] 10.1737 [0.000] -[kpt 4 0 4] 10.5475 [0.000] 10.6011 [0.000] 11.8385 [0.000] 11.9387 [0.000] +[kpt 4 0 0] -4.6547 [2.000] -4.6482 [2.000] -2.8585 [2.000] -2.8534 [2.000] -0.5525 [2.000] +[kpt 4 0 1] -0.5491 [2.000] 1.7700 [2.000] 1.7808 [2.000] 1.8135 [2.000] 1.8191 [2.000] +[kpt 4 0 2] 3.3690 [2.000] 3.3694 [2.000] 3.4893 [2.000] 3.4943 [2.000] 4.6769 [2.000] +[kpt 4 0 3] 4.6836 [2.000] 9.1168 [0.000] 9.1359 [0.000] 10.1161 [0.000] 10.2388 [0.000] +[kpt 4 0 4] 10.5709 [0.000] 10.6142 [0.000] 11.9280 [0.000] 11.9660 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -[kpt 5 0 0] -3.9846 [2.000] -3.9766 [2.000] -3.9758 [2.000] -3.9633 [2.000] 0.4912 [2.000] -[kpt 5 0 1] 0.5035 [2.000] 0.5035 [2.000] 0.5091 [2.000] 2.2759 [2.000] 2.2783 [2.000] -[kpt 5 0 2] 2.2784 [2.000] 2.2854 [2.000] 4.6961 [2.000] 4.7039 [2.000] 4.7040 [2.000] -[kpt 5 0 3] 4.7108 [2.000] 9.3683 [0.000] 9.4137 [0.000] 9.4144 [0.000] 9.5040 [0.000] -[kpt 5 0 4] 11.5882 [0.000] 11.5893 [0.000] 11.5930 [0.000] 11.6148 [0.000] +[kpt 5 0 0] -3.9852 [2.000] -3.9769 [2.000] -3.9761 [2.000] -3.9715 [2.000] 0.4906 [2.000] +[kpt 5 0 1] 0.5050 [2.000] 0.5058 [2.000] 0.5096 [2.000] 2.2808 [2.000] 2.2821 [2.000] +[kpt 5 0 2] 2.2827 [2.000] 2.2834 [2.000] 4.7008 [2.000] 4.7015 [2.000] 4.7035 [2.000] +[kpt 5 0 3] 4.7133 [2.000] 9.3743 [0.000] 9.4647 [0.000] 9.4678 [0.000] 9.4941 [0.000] +[kpt 5 0 4] 11.5945 [0.000] 11.6144 [0.000] 11.6221 [0.000] 11.6246 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 -[kpt 6 0 0] -5.2084 [2.000] -3.2951 [2.000] -3.2950 [2.000] -3.2941 [2.000] -0.3940 [2.000] -[kpt 6 0 1] -0.3939 [2.000] -0.3937 [2.000] 2.1152 [2.000] 2.5020 [2.000] 2.5021 [2.000] -[kpt 6 0 2] 2.5022 [2.000] 3.8141 [2.000] 3.8142 [2.000] 3.8147 [2.000] 5.3247 [2.000] -[kpt 6 0 3] 5.3255 [2.000] 8.5164 [0.000] 8.5286 [0.000] 8.5291 [0.000] 8.5327 [0.000] -[kpt 6 0 4] 10.2818 [0.000] 10.2826 [0.000] 11.9147 [0.000] 11.9149 [0.000] +[kpt 6 0 0] -5.2142 [2.000] -3.2941 [2.000] -3.2937 [2.000] -3.2929 [2.000] -0.3939 [2.000] +[kpt 6 0 1] -0.3909 [2.000] -0.3904 [2.000] 2.1190 [2.000] 2.5024 [2.000] 2.5024 [2.000] +[kpt 6 0 2] 2.5032 [2.000] 3.8158 [2.000] 3.8159 [2.000] 3.8193 [2.000] 5.3273 [2.000] +[kpt 6 0 3] 5.3326 [2.000] 8.5300 [0.000] 8.5428 [0.000] 8.5773 [0.000] 8.5792 [0.000] +[kpt 6 0 4] 10.2920 [0.000] 10.2931 [0.000] 11.9518 [0.000] 11.9702 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 -[kpt 7 0 0] -4.4403 [2.000] -4.4262 [2.000] -3.1226 [2.000] -3.1220 [2.000] -0.7818 [2.000] -[kpt 7 0 1] -0.7816 [2.000] 0.7395 [2.000] 0.7502 [2.000] 2.5986 [2.000] 2.5987 [2.000] -[kpt 7 0 2] 3.9051 [2.000] 3.9052 [2.000] 4.2526 [2.000] 4.2527 [2.000] 4.4826 [2.000] -[kpt 7 0 3] 4.4846 [2.000] 8.9889 [0.000] 9.0365 [0.000] 9.9519 [0.000] 9.9546 [0.000] -[kpt 7 0 4] 10.3840 [0.000] 10.4258 [0.000] 10.7239 [0.000] 10.7256 [0.000] +[kpt 7 0 0] -4.4376 [2.000] -4.4314 [2.000] -3.1212 [2.000] -3.1202 [2.000] -0.7778 [2.000] +[kpt 7 0 1] -0.7776 [2.000] 0.7451 [2.000] 0.7554 [2.000] 2.5995 [2.000] 2.6021 [2.000] +[kpt 7 0 2] 3.9082 [2.000] 3.9084 [2.000] 4.2554 [2.000] 4.2566 [2.000] 4.4864 [2.000] +[kpt 7 0 3] 4.4887 [2.000] 9.0292 [0.000] 9.0554 [0.000] 9.9667 [0.000] 10.0060 [0.000] +[kpt 7 0 4] 10.4160 [0.000] 10.4303 [0.000] 10.7695 [0.000] 10.8046 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 -[kpt 8 0 0] -3.8127 [2.000] -3.8071 [2.000] -3.8064 [2.000] -3.7969 [2.000] -0.3643 [2.000] -[kpt 8 0 1] -0.3571 [2.000] -0.3563 [2.000] -0.3506 [2.000] 3.6106 [2.000] 3.6146 [2.000] -[kpt 8 0 2] 3.6158 [2.000] 3.6184 [2.000] 4.8137 [2.000] 4.8180 [2.000] 4.8184 [2.000] -[kpt 8 0 3] 4.8247 [2.000] 9.0536 [0.000] 9.0747 [0.000] 9.0753 [0.000] 9.1156 [0.000] -[kpt 8 0 4] 11.1444 [0.000] 11.1461 [0.000] 11.1663 [0.000] 11.1706 [0.000] +[kpt 8 0 0] -3.8113 [2.000] -3.8044 [2.000] -3.8036 [2.000] -3.8012 [2.000] -0.3580 [2.000] +[kpt 8 0 1] -0.3521 [2.000] -0.3516 [2.000] -0.3460 [2.000] 3.6151 [2.000] 3.6177 [2.000] +[kpt 8 0 2] 3.6192 [2.000] 3.6219 [2.000] 4.8192 [2.000] 4.8215 [2.000] 4.8219 [2.000] +[kpt 8 0 3] 4.8266 [2.000] 9.0604 [0.000] 9.1157 [0.000] 9.1215 [0.000] 9.1252 [0.000] +[kpt 8 0 4] 11.1874 [0.000] 11.1883 [0.000] 11.1930 [0.000] 11.1935 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 -[kpt 9 0 0] -3.6459 [2.000] -3.6457 [2.000] -3.6449 [2.000] -3.6415 [2.000] -0.9548 [2.000] -[kpt 9 0 1] -0.9541 [2.000] -0.9540 [2.000] -0.9535 [2.000] 4.8803 [2.000] 4.8810 [2.000] -[kpt 9 0 2] 4.8830 [2.000] 4.8835 [2.000] 4.8851 [2.000] 4.8852 [2.000] 4.8857 [2.000] -[kpt 9 0 3] 4.8859 [2.000] 8.1065 [0.000] 8.1143 [0.000] 8.1154 [0.000] 8.1156 [0.000] -[kpt 9 0 4] 10.7178 [0.000] 10.7184 [0.000] 10.7192 [0.000] 10.7430 [0.000] +[kpt 9 0 0] -3.6445 [2.000] -3.6434 [2.000] -3.6432 [2.000] -3.6421 [2.000] -0.9503 [2.000] +[kpt 9 0 1] -0.9495 [2.000] -0.9492 [2.000] -0.9489 [2.000] 4.8835 [2.000] 4.8844 [2.000] +[kpt 9 0 2] 4.8851 [2.000] 4.8880 [2.000] 4.8885 [2.000] 4.8890 [2.000] 4.8894 [2.000] +[kpt 9 0 3] 4.8898 [2.000] 8.1073 [0.000] 8.1162 [0.000] 8.1522 [0.000] 8.1534 [0.000] +[kpt 9 0 4] 10.7676 [0.000] 10.7745 [0.000] 10.7763 [0.000] 10.8089 [0.000] Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 0/100 step time: 0.26 scf time: 1.21 secs RMS[dV]: 5.24e-03 ] + quench: [md: 0/100 scf: 0/100 step time: 0.46 scf time: 1.89 secs RMS[dV]: 5.23e-03 ] -average potential = 3.26e-17 +average potential = 2.73e-16 Diagonalization using lapack for step=1 count=11 @@ -485,19 +491,19 @@ Diagonalization using lapack for step=1 count=14 Diagonalization using lapack for step=1 count=15 -FERMI ENERGY = 6.21897417 eV -@@ EIGENVALUE SUM = 1.272786 Ha +FERMI ENERGY = 6.22009400 eV +@@ EIGENVALUE SUM = 1.269007 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -1.860678 Ha -@@ VXC = -12.402788 Ha -@@ EXC = -9.529718 Ha -@@ TOTAL ENERGY = -31.514340 Ha -@@ estimated error = 3.73e-02 Ha +@@ ELECTROSTATIC = -1.855367 Ha +@@ VXC = -12.400040 Ha +@@ EXC = -9.527540 Ha +@@ TOTAL ENERGY = -31.513376 Ha +@@ estimated error = 3.58e-02 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 1/100 step time: 0.26 scf time: 1.47 secs RMS[dV]: 1.93e-02 ] + quench: [md: 0/100 scf: 1/100 step time: 0.47 scf time: 2.36 secs RMS[dV]: 1.89e-02 ] -average potential = 7.30e-17 +average potential = -2.26e-17 Diagonalization using lapack for step=2 count=16 @@ -514,19 +520,19 @@ Diagonalization using lapack for step=2 count=19 Diagonalization using lapack for step=2 count=20 -FERMI ENERGY = 6.32212291 eV -@@ EIGENVALUE SUM = 1.407831 Ha +FERMI ENERGY = 6.32002640 eV +@@ EIGENVALUE SUM = 1.402999 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.021478 Ha -@@ VXC = -12.490894 Ha -@@ EXC = -9.599392 Ha -@@ TOTAL ENERGY = -31.521662 Ha -@@ estimated error = 1.88e-02 Ha +@@ ELECTROSTATIC = -2.015749 Ha +@@ VXC = -12.487870 Ha +@@ EXC = -9.596990 Ha +@@ TOTAL ENERGY = -31.521388 Ha +@@ estimated error = 1.87e-02 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 2/100 step time: 0.26 scf time: 1.72 secs RMS[dV]: 1.37e-02 ] + quench: [md: 0/100 scf: 2/100 step time: 0.50 scf time: 2.86 secs RMS[dV]: 1.37e-02 ] -average potential = -1.55e-16 +average potential = 4.28e-16 Diagonalization using lapack for step=3 count=21 @@ -543,380 +549,380 @@ Diagonalization using lapack for step=3 count=24 Diagonalization using lapack for step=3 count=25 -FERMI ENERGY = 6.38081055 eV -@@ EIGENVALUE SUM = 1.480855 Ha +FERMI ENERGY = 6.37916721 eV +@@ EIGENVALUE SUM = 1.477573 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.108844 Ha -@@ VXC = -12.540358 Ha -@@ EXC = -9.638570 Ha -@@ TOTAL ENERGY = -31.525718 Ha -@@ estimated error = 5.73e-03 Ha +@@ ELECTROSTATIC = -2.105042 Ha +@@ VXC = -12.538304 Ha +@@ EXC = -9.636937 Ha +@@ TOTAL ENERGY = -31.525620 Ha +@@ estimated error = 5.91e-03 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 3/100 step time: 0.26 scf time: 1.98 secs RMS[dV]: 7.47e-03 ] + quench: [md: 0/100 scf: 3/100 step time: 0.48 scf time: 3.34 secs RMS[dV]: 7.61e-03 ] -average potential = -1.10e-16 -Davidson converged in 3 steps -Davidson converged in 3 steps +average potential = -2.28e-16 +Davidson converged in 4 steps +Davidson converged in 4 steps Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 6.39639396 eV -@@ EIGENVALUE SUM = 1.511948 Ha +FERMI ENERGY = 6.39460757 eV +@@ EIGENVALUE SUM = 1.510214 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.148959 Ha -@@ VXC = -12.564068 Ha -@@ EXC = -9.657363 Ha -@@ TOTAL ENERGY = -31.529824 Ha -@@ estimated error = 1.45e-03 Ha +@@ ELECTROSTATIC = -2.147093 Ha +@@ VXC = -12.563027 Ha +@@ EXC = -9.656536 Ha +@@ TOTAL ENERGY = -31.529906 Ha +@@ estimated error = 1.54e-03 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 4/100 step time: 0.18 scf time: 2.16 secs RMS[dV]: 3.64e-03 ] + quench: [md: 0/100 scf: 4/100 step time: 0.33 scf time: 3.67 secs RMS[dV]: 3.78e-03 ] -average potential = 1.76e-17 +average potential = 5.22e-16 Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -FERMI ENERGY = 6.40863154 eV -@@ EIGENVALUE SUM = 1.524617 Ha +FERMI ENERGY = 6.40800431 eV +@@ EIGENVALUE SUM = 1.524005 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.163662 Ha -@@ VXC = -12.573616 Ha -@@ EXC = -9.664913 Ha -@@ TOTAL ENERGY = -31.529859 Ha -@@ estimated error = 3.88e-04 Ha +@@ ELECTROSTATIC = -2.163056 Ha +@@ VXC = -12.573255 Ha +@@ EXC = -9.664626 Ha +@@ TOTAL ENERGY = -31.529938 Ha +@@ estimated error = 4.21e-04 Ha Charge density mixing: Broyden KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 5 0] -5.6756 [2.000] -1.4671 [2.000] -1.4671 [2.000] -1.4671 [2.000] -1.4671 [2.000] -[kpt 0 5 1] -1.4671 [2.000] -1.4671 [2.000] 3.5212 [2.000] 3.5212 [2.000] 3.5212 [2.000] -[kpt 0 5 2] 3.5212 [2.000] 3.5212 [2.000] 3.5212 [2.000] 6.4086 [2.000] 6.4086 [2.000] -[kpt 0 5 3] 6.4086 [2.000] 7.0646 [0.000] 7.0646 [0.000] 7.0646 [0.000] 7.0647 [0.000] -[kpt 0 5 4] 7.0647 [0.000] 8.9753 [0.000] 8.9753 [0.000] 8.9753 [0.000] +[kpt 0 5 0] -5.6762 [2.000] -1.4677 [2.000] -1.4677 [2.000] -1.4677 [2.000] -1.4677 [2.000] +[kpt 0 5 1] -1.4677 [2.000] -1.4677 [2.000] 3.5208 [2.000] 3.5208 [2.000] 3.5208 [2.000] +[kpt 0 5 2] 3.5208 [2.000] 3.5208 [2.000] 3.5208 [2.000] 6.4080 [2.000] 6.4080 [2.000] +[kpt 0 5 3] 6.4080 [2.000] 7.0643 [0.000] 7.0643 [0.000] 7.0643 [0.000] 7.0644 [0.000] +[kpt 0 5 4] 7.0646 [0.000] 8.9749 [0.000] 8.9749 [0.000] 8.9749 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 5 0] -5.3986 [2.000] -3.2445 [2.000] -1.3857 [2.000] -1.3857 [2.000] -1.3857 [2.000] -[kpt 1 5 1] -1.3857 [2.000] 0.6358 [2.000] 2.9374 [2.000] 2.9374 [2.000] 2.9374 [2.000] -[kpt 1 5 2] 2.9374 [2.000] 3.7694 [2.000] 3.7694 [2.000] 5.0879 [2.000] 5.5896 [2.000] -[kpt 1 5 3] 5.5896 [2.000] 6.9788 [0.000] 8.3530 [0.000] 8.3530 [0.000] 8.3535 [0.000] -[kpt 1 5 4] 8.3535 [0.000] 8.4116 [0.000] 10.1309 [0.000] 10.1309 [0.000] +[kpt 1 5 0] -5.3992 [2.000] -3.2451 [2.000] -1.3863 [2.000] -1.3863 [2.000] -1.3863 [2.000] +[kpt 1 5 1] -1.3863 [2.000] 0.6352 [2.000] 2.9370 [2.000] 2.9370 [2.000] 2.9370 [2.000] +[kpt 1 5 2] 2.9370 [2.000] 3.7690 [2.000] 3.7690 [2.000] 5.0872 [2.000] 5.5891 [2.000] +[kpt 1 5 3] 5.5891 [2.000] 6.9784 [0.000] 8.3536 [0.000] 8.3537 [0.000] 8.3546 [0.000] +[kpt 1 5 4] 8.3555 [0.000] 8.4111 [0.000] 10.1303 [0.000] 10.1304 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 5 0] -4.5775 [2.000] -4.5773 [2.000] -1.2956 [2.000] -1.2956 [2.000] -1.2956 [2.000] -[kpt 2 5 1] -1.2956 [2.000] 2.4883 [2.000] 2.4883 [2.000] 2.4883 [2.000] 2.4883 [2.000] -[kpt 2 5 2] 2.8916 [2.000] 2.8917 [2.000] 4.4937 [2.000] 4.4937 [2.000] 4.4938 [2.000] -[kpt 2 5 3] 4.4938 [2.000] 7.5100 [0.000] 7.5100 [0.000] 9.5168 [0.000] 9.5266 [0.000] -[kpt 2 5 4] 11.4564 [0.000] 11.4564 [0.000] 11.4572 [0.000] 11.4572 [0.000] +[kpt 2 5 0] -4.5780 [2.000] -4.5779 [2.000] -1.2962 [2.000] -1.2962 [2.000] -1.2962 [2.000] +[kpt 2 5 1] -1.2962 [2.000] 2.4879 [2.000] 2.4879 [2.000] 2.4879 [2.000] 2.4879 [2.000] +[kpt 2 5 2] 2.8909 [2.000] 2.8910 [2.000] 4.4933 [2.000] 4.4933 [2.000] 4.4933 [2.000] +[kpt 2 5 3] 4.4933 [2.000] 7.5095 [0.000] 7.5096 [0.000] 9.5166 [0.000] 9.5171 [0.000] +[kpt 2 5 4] 11.4559 [0.000] 11.4562 [0.000] 11.4591 [0.000] 11.4598 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 5 0] -5.1271 [2.000] -3.0416 [2.000] -3.0416 [2.000] -1.8804 [2.000] -0.8704 [2.000] -[kpt 3 5 1] 0.4141 [2.000] 0.4141 [2.000] 2.0309 [2.000] 2.9937 [2.000] 2.9937 [2.000] -[kpt 3 5 2] 3.6065 [2.000] 3.6065 [2.000] 3.7173 [2.000] 3.9544 [2.000] 4.7531 [2.000] -[kpt 3 5 3] 6.1169 [2.000] 7.5707 [0.000] 8.3351 [0.000] 8.3352 [0.000] 9.0552 [0.000] -[kpt 3 5 4] 9.0555 [0.000] 9.5111 [0.000] 9.5413 [0.000] 9.7777 [0.000] +[kpt 3 5 0] -5.1276 [2.000] -3.0421 [2.000] -3.0421 [2.000] -1.8810 [2.000] -0.8710 [2.000] +[kpt 3 5 1] 0.4135 [2.000] 0.4135 [2.000] 2.0305 [2.000] 2.9933 [2.000] 2.9933 [2.000] +[kpt 3 5 2] 3.6060 [2.000] 3.6060 [2.000] 3.7167 [2.000] 3.9539 [2.000] 4.7526 [2.000] +[kpt 3 5 3] 6.1163 [2.000] 7.5707 [0.000] 8.3348 [0.000] 8.3348 [0.000] 9.0620 [0.000] +[kpt 3 5 4] 9.0632 [0.000] 9.5099 [0.000] 9.5409 [0.000] 9.7771 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 5 0] -4.3258 [2.000] -4.3256 [2.000] -2.5056 [2.000] -2.5056 [2.000] -0.2023 [2.000] -[kpt 4 5 1] -0.2023 [2.000] 2.1020 [2.000] 2.1021 [2.000] 2.1089 [2.000] 2.1089 [2.000] -[kpt 4 5 2] 3.6527 [2.000] 3.6527 [2.000] 3.7848 [2.000] 3.7848 [2.000] 4.9655 [2.000] -[kpt 4 5 3] 4.9655 [2.000] 8.8526 [0.000] 8.8558 [0.000] 9.2704 [0.000] 9.2755 [0.000] -[kpt 4 5 4] 10.3959 [0.000] 10.3981 [0.000] 10.9746 [0.000] 10.9818 [0.000] +[kpt 4 5 0] -4.3263 [2.000] -4.3262 [2.000] -2.5062 [2.000] -2.5062 [2.000] -0.2029 [2.000] +[kpt 4 5 1] -0.2029 [2.000] 2.1014 [2.000] 2.1014 [2.000] 2.1085 [2.000] 2.1085 [2.000] +[kpt 4 5 2] 3.6522 [2.000] 3.6522 [2.000] 3.7844 [2.000] 3.7844 [2.000] 4.9650 [2.000] +[kpt 4 5 3] 4.9650 [2.000] 8.8530 [0.000] 8.8556 [0.000] 9.2743 [0.000] 9.2749 [0.000] +[kpt 4 5 4] 10.3973 [0.000] 10.3975 [0.000] 10.9770 [0.000] 10.9869 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -[kpt 5 5 0] -3.5987 [2.000] -3.5987 [2.000] -3.5987 [2.000] -3.5986 [2.000] 0.8951 [2.000] -[kpt 5 5 1] 0.8952 [2.000] 0.8952 [2.000] 0.8952 [2.000] 2.5941 [2.000] 2.5941 [2.000] -[kpt 5 5 2] 2.5941 [2.000] 2.5942 [2.000] 5.0683 [2.000] 5.0683 [2.000] 5.0683 [2.000] -[kpt 5 5 3] 5.0684 [2.000] 8.8642 [0.000] 8.8709 [0.000] 8.8753 [0.000] 8.8753 [0.000] -[kpt 5 5 4] 11.2232 [0.000] 11.2235 [0.000] 11.2235 [0.000] 11.2237 [0.000] +[kpt 5 5 0] -3.5993 [2.000] -3.5993 [2.000] -3.5993 [2.000] -3.5991 [2.000] 0.8946 [2.000] +[kpt 5 5 1] 0.8946 [2.000] 0.8946 [2.000] 0.8946 [2.000] 2.5937 [2.000] 2.5937 [2.000] +[kpt 5 5 2] 2.5937 [2.000] 2.5938 [2.000] 5.0678 [2.000] 5.0678 [2.000] 5.0678 [2.000] +[kpt 5 5 3] 5.0678 [2.000] 8.8650 [0.000] 8.8725 [0.000] 8.8859 [0.000] 8.8870 [0.000] +[kpt 5 5 4] 11.2227 [0.000] 11.2232 [0.000] 11.2232 [0.000] 11.2232 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 -[kpt 6 5 0] -4.8635 [2.000] -2.9124 [2.000] -2.9124 [2.000] -2.9124 [2.000] -0.0225 [2.000] -[kpt 6 5 1] -0.0225 [2.000] -0.0225 [2.000] 2.4497 [2.000] 2.8222 [2.000] 2.8222 [2.000] -[kpt 6 5 2] 2.8222 [2.000] 4.1773 [2.000] 4.1773 [2.000] 4.1773 [2.000] 5.6426 [2.000] -[kpt 6 5 3] 5.6426 [2.000] 7.8931 [0.000] 7.8931 [0.000] 7.8977 [0.000] 8.4802 [0.000] -[kpt 6 5 4] 9.9209 [0.000] 9.9209 [0.000] 10.8558 [0.000] 10.8559 [0.000] +[kpt 6 5 0] -4.8641 [2.000] -2.9129 [2.000] -2.9129 [2.000] -2.9129 [2.000] -0.0230 [2.000] +[kpt 6 5 1] -0.0230 [2.000] -0.0230 [2.000] 2.4491 [2.000] 2.8218 [2.000] 2.8218 [2.000] +[kpt 6 5 2] 2.8218 [2.000] 4.1768 [2.000] 4.1768 [2.000] 4.1768 [2.000] 5.6420 [2.000] +[kpt 6 5 3] 5.6420 [2.000] 7.8925 [0.000] 7.8928 [0.000] 7.8978 [0.000] 8.4799 [0.000] +[kpt 6 5 4] 9.9206 [0.000] 9.9213 [0.000] 10.8551 [0.000] 10.8594 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 -[kpt 7 5 0] -4.0942 [2.000] -4.0941 [2.000] -2.7542 [2.000] -2.7542 [2.000] -0.4424 [2.000] -[kpt 7 5 1] -0.4424 [2.000] 1.0782 [2.000] 1.0782 [2.000] 2.9139 [2.000] 2.9139 [2.000] -[kpt 7 5 2] 4.2186 [2.000] 4.2186 [2.000] 4.5586 [2.000] 4.5587 [2.000] 4.8037 [2.000] -[kpt 7 5 3] 4.8037 [2.000] 8.6561 [0.000] 8.6573 [0.000] 9.5071 [0.000] 9.5071 [0.000] -[kpt 7 5 4] 9.5168 [0.000] 9.5168 [0.000] 10.1068 [0.000] 10.1086 [0.000] +[kpt 7 5 0] -4.0948 [2.000] -4.0946 [2.000] -2.7548 [2.000] -2.7548 [2.000] -0.4429 [2.000] +[kpt 7 5 1] -0.4429 [2.000] 1.0777 [2.000] 1.0777 [2.000] 2.9134 [2.000] 2.9134 [2.000] +[kpt 7 5 2] 4.2181 [2.000] 4.2181 [2.000] 4.5581 [2.000] 4.5581 [2.000] 4.8032 [2.000] +[kpt 7 5 3] 4.8032 [2.000] 8.6561 [0.000] 8.6575 [0.000] 9.5075 [0.000] 9.5096 [0.000] +[kpt 7 5 4] 9.5170 [0.000] 9.5285 [0.000] 10.1097 [0.000] 10.1174 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 -[kpt 8 5 0] -3.4647 [2.000] -3.4647 [2.000] -3.4647 [2.000] -3.4646 [2.000] -0.0340 [2.000] -[kpt 8 5 1] -0.0340 [2.000] -0.0340 [2.000] -0.0340 [2.000] 3.9197 [2.000] 3.9197 [2.000] -[kpt 8 5 2] 3.9197 [2.000] 3.9198 [2.000] 5.1328 [2.000] 5.1328 [2.000] 5.1328 [2.000] -[kpt 8 5 3] 5.1328 [2.000] 8.8077 [0.000] 8.8080 [0.000] 8.8081 [0.000] 8.8082 [0.000] -[kpt 8 5 4] 10.2744 [0.000] 10.2796 [0.000] 10.2817 [0.000] 10.2820 [0.000] +[kpt 8 5 0] -3.4653 [2.000] -3.4653 [2.000] -3.4653 [2.000] -3.4651 [2.000] -0.0345 [2.000] +[kpt 8 5 1] -0.0345 [2.000] -0.0345 [2.000] -0.0344 [2.000] 3.9192 [2.000] 3.9192 [2.000] +[kpt 8 5 2] 3.9192 [2.000] 3.9193 [2.000] 5.1323 [2.000] 5.1323 [2.000] 5.1323 [2.000] +[kpt 8 5 3] 5.1323 [2.000] 8.8064 [0.000] 8.8080 [0.000] 8.8102 [0.000] 8.8105 [0.000] +[kpt 8 5 4] 10.2711 [0.000] 10.2796 [0.000] 10.2827 [0.000] 10.2831 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 -[kpt 9 5 0] -3.3007 [2.000] -3.3007 [2.000] -3.3007 [2.000] -3.3005 [2.000] -0.6424 [2.000] -[kpt 9 5 1] -0.6424 [2.000] -0.6424 [2.000] -0.6424 [2.000] 5.2023 [2.000] 5.2023 [2.000] -[kpt 9 5 2] 5.2023 [2.000] 5.2023 [2.000] 5.2023 [2.000] 5.2023 [2.000] 5.2024 [2.000] -[kpt 9 5 3] 5.2024 [2.000] 7.9856 [0.000] 7.9856 [0.000] 7.9856 [0.000] 7.9856 [0.000] -[kpt 9 5 4] 9.7276 [0.000] 9.7316 [0.000] 9.7317 [0.000] 9.7317 [0.000] +[kpt 9 5 0] -3.3012 [2.000] -3.3012 [2.000] -3.3012 [2.000] -3.3010 [2.000] -0.6428 [2.000] +[kpt 9 5 1] -0.6428 [2.000] -0.6428 [2.000] -0.6428 [2.000] 5.2018 [2.000] 5.2018 [2.000] +[kpt 9 5 2] 5.2018 [2.000] 5.2018 [2.000] 5.2018 [2.000] 5.2018 [2.000] 5.2019 [2.000] +[kpt 9 5 3] 5.2019 [2.000] 7.9850 [0.000] 7.9851 [0.000] 7.9851 [0.000] 7.9851 [0.000] +[kpt 9 5 4] 9.7293 [0.000] 9.7313 [0.000] 9.7331 [0.000] 9.7339 [0.000] Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 5/100 step time: 0.11 scf time: 2.27 secs RMS[dV]: 1.75e-03 ] + quench: [md: 0/100 scf: 5/100 step time: 0.24 scf time: 3.91 secs RMS[dV]: 1.83e-03 ] -average potential = -2.49e-17 +average potential = -4.15e-16 +Davidson converged in 1 steps Davidson converged in 1 steps -Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 2 steps -FERMI ENERGY = 6.41808321 eV -@@ EIGENVALUE SUM = 1.534728 Ha +FERMI ENERGY = 6.41810570 eV +@@ EIGENVALUE SUM = 1.534747 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.175484 Ha -@@ VXC = -12.581743 Ha -@@ EXC = -9.671351 Ha -@@ TOTAL ENERGY = -31.529881 Ha -@@ estimated error = 8.95e-05 Ha +@@ ELECTROSTATIC = -2.175591 Ha +@@ VXC = -12.581776 Ha +@@ EXC = -9.671376 Ha +@@ TOTAL ENERGY = -31.529961 Ha +@@ estimated error = 9.57e-05 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 6/100 step time: 0.13 scf time: 2.41 secs RMS[dV]: 1.02e-03 ] + quench: [md: 0/100 scf: 6/100 step time: 0.26 scf time: 4.17 secs RMS[dV]: 1.05e-03 ] -average potential = -6.09e-17 -Davidson converged in 4 steps +average potential = 4.40e-16 +Davidson converged in 5 steps Davidson converged in 4 steps Davidson converged in 5 steps Davidson converged in 4 steps Davidson converged in 4 steps -FERMI ENERGY = 6.41422625 eV -@@ EIGENVALUE SUM = 1.531275 Ha +FERMI ENERGY = 6.41436453 eV +@@ EIGENVALUE SUM = 1.531408 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.171649 Ha -@@ VXC = -12.579906 Ha -@@ EXC = -9.669898 Ha -@@ TOTAL ENERGY = -31.529883 Ha -@@ estimated error = 1.00e-06 Ha +@@ ELECTROSTATIC = -2.171889 Ha +@@ VXC = -12.580029 Ha +@@ EXC = -9.669994 Ha +@@ TOTAL ENERGY = -31.529964 Ha +@@ estimated error = 1.17e-06 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 7/100 step time: 0.31 scf time: 2.71 secs RMS[dV]: 1.49e-04 ] + quench: [md: 0/100 scf: 7/100 step time: 0.55 scf time: 4.72 secs RMS[dV]: 1.52e-04 ] -average potential = -7.25e-17 -Davidson converged in 1 steps +average potential = 8.64e-17 Davidson converged in 1 steps Davidson converged in 1 steps +Davidson converged in 2 steps Davidson converged in 1 steps Davidson converged in 2 steps -FERMI ENERGY = 6.41575791 eV -@@ EIGENVALUE SUM = 1.532697 Ha +FERMI ENERGY = 6.41580681 eV +@@ EIGENVALUE SUM = 1.532755 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.173241 Ha -@@ VXC = -12.580721 Ha -@@ EXC = -9.670543 Ha -@@ TOTAL ENERGY = -31.529883 Ha -@@ estimated error = 9.02e-07 Ha +@@ ELECTROSTATIC = -2.173397 Ha +@@ VXC = -12.580804 Ha +@@ EXC = -9.670608 Ha +@@ TOTAL ENERGY = -31.529963 Ha +@@ estimated error = 7.26e-07 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 8/100 step time: 0.12 scf time: 2.83 secs RMS[dV]: 9.53e-05 ] + quench: [md: 0/100 scf: 8/100 step time: 0.21 scf time: 4.93 secs RMS[dV]: 8.29e-05 ] -average potential = -1.67e-17 -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson incomplete convergence steps = 8 -Davidson converged in 2 steps +average potential = -4.11e-18 +Davidson converged in 4 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 6.41589987 eV -@@ EIGENVALUE SUM = 1.532865 Ha +FERMI ENERGY = 6.41571845 eV +@@ EIGENVALUE SUM = 1.532714 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.173430 Ha -@@ VXC = -12.580822 Ha -@@ EXC = -9.670623 Ha -@@ TOTAL ENERGY = -31.529883 Ha -@@ estimated error = 5.90e-08 Ha +@@ ELECTROSTATIC = -2.173352 Ha +@@ VXC = -12.580785 Ha +@@ EXC = -9.670593 Ha +@@ TOTAL ENERGY = -31.529963 Ha +@@ estimated error = 3.32e-08 Ha Charge density mixing: Broyden - quench: [md: 0/100 scf: 9/100 step time: 0.19 scf time: 3.02 secs RMS[dV]: 3.63e-05 ] + quench: [md: 0/100 scf: 9/100 step time: 0.45 scf time: 5.38 secs RMS[dV]: 3.89e-05 ] -average potential = -8.83e-17 -Davidson converged in 3 steps +average potential = -1.81e-16 +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps Davidson converged in 2 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -FERMI ENERGY = 6.41614322 eV -@@ EIGENVALUE SUM = 1.533081 Ha +FERMI ENERGY = 6.41607649 eV +@@ EIGENVALUE SUM = 1.533034 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.173668 Ha -@@ VXC = -12.580930 Ha -@@ EXC = -9.670708 Ha -@@ TOTAL ENERGY = -31.529883 Ha -@@ estimated error = 1.45e-08 Ha +@@ ELECTROSTATIC = -2.173707 Ha +@@ VXC = -12.580954 Ha +@@ EXC = -9.670727 Ha +@@ TOTAL ENERGY = -31.529963 Ha +@@ estimated error = 2.85e-08 Ha Charge density mixing: Broyden WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.3 Mb -WriteData: writing took 0.0 seconds, writing speed 1291.088 Mbps +WriteData: total size of each of the 8 files = 3.5 Mb +WriteData: writing took 0.0 seconds, writing speed 691.704 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 10 0] -5.6685 [2.000] -1.4593 [2.000] -1.4593 [2.000] -1.4593 [2.000] -1.4593 [2.000] -[kpt 0 10 1] -1.4593 [2.000] -1.4593 [2.000] 3.5278 [2.000] 3.5278 [2.000] 3.5278 [2.000] +[kpt 0 10 0] -5.6685 [2.000] -1.4594 [2.000] -1.4594 [2.000] -1.4594 [2.000] -1.4594 [2.000] +[kpt 0 10 1] -1.4594 [2.000] -1.4594 [2.000] 3.5278 [2.000] 3.5278 [2.000] 3.5278 [2.000] [kpt 0 10 2] 3.5278 [2.000] 3.5278 [2.000] 3.5278 [2.000] 6.4161 [2.000] 6.4161 [2.000] -[kpt 0 10 3] 6.4161 [2.000] 7.0696 [0.000] 7.0696 [0.000] 7.0696 [0.000] 7.0696 [0.000] -[kpt 0 10 4] 7.0696 [0.000] 8.9828 [0.000] 8.9828 [0.000] 8.9828 [0.000] +[kpt 0 10 3] 6.4161 [2.000] 7.0694 [0.000] 7.0694 [0.000] 7.0694 [0.000] 7.0694 [0.000] +[kpt 0 10 4] 7.0694 [0.000] 8.9827 [0.000] 8.9827 [0.000] 8.9827 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 10 0] -5.3914 [2.000] -3.2370 [2.000] -1.3777 [2.000] -1.3777 [2.000] -1.3777 [2.000] -[kpt 1 10 1] -1.3777 [2.000] 0.6440 [2.000] 2.9435 [2.000] 2.9435 [2.000] 2.9435 [2.000] -[kpt 1 10 2] 2.9435 [2.000] 3.7761 [2.000] 3.7761 [2.000] 5.0960 [2.000] 5.5968 [2.000] -[kpt 1 10 3] 5.5968 [2.000] 6.9847 [0.000] 8.3542 [0.000] 8.3542 [0.000] 8.3542 [0.000] -[kpt 1 10 4] 8.3542 [0.000] 8.4186 [0.000] 10.1387 [0.000] 10.1387 [0.000] +[kpt 1 10 0] -5.3915 [2.000] -3.2371 [2.000] -1.3778 [2.000] -1.3778 [2.000] -1.3778 [2.000] +[kpt 1 10 1] -1.3778 [2.000] 0.6440 [2.000] 2.9435 [2.000] 2.9435 [2.000] 2.9435 [2.000] +[kpt 1 10 2] 2.9435 [2.000] 3.7761 [2.000] 3.7761 [2.000] 5.0959 [2.000] 5.5967 [2.000] +[kpt 1 10 3] 5.5967 [2.000] 6.9845 [0.000] 8.3540 [0.000] 8.3541 [0.000] 8.3541 [0.000] +[kpt 1 10 4] 8.3541 [0.000] 8.4185 [0.000] 10.1386 [0.000] 10.1386 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 10 0] -4.5702 [2.000] -4.5700 [2.000] -1.2875 [2.000] -1.2875 [2.000] -1.2875 [2.000] -[kpt 2 10 1] -1.2875 [2.000] 2.4941 [2.000] 2.4941 [2.000] 2.4941 [2.000] 2.4941 [2.000] -[kpt 2 10 2] 2.9000 [2.000] 2.9001 [2.000] 4.5006 [2.000] 4.5006 [2.000] 4.5006 [2.000] -[kpt 2 10 3] 4.5006 [2.000] 7.5163 [0.000] 7.5164 [0.000] 9.5181 [0.000] 9.5183 [0.000] -[kpt 2 10 4] 10.6572 [0.000] 10.6573 [0.000] 10.6574 [0.000] 10.6574 [0.000] +[kpt 2 10 0] -4.5702 [2.000] -4.5701 [2.000] -1.2876 [2.000] -1.2876 [2.000] -1.2876 [2.000] +[kpt 2 10 1] -1.2876 [2.000] 2.4941 [2.000] 2.4941 [2.000] 2.4941 [2.000] 2.4941 [2.000] +[kpt 2 10 2] 2.8999 [2.000] 2.9000 [2.000] 4.5006 [2.000] 4.5006 [2.000] 4.5006 [2.000] +[kpt 2 10 3] 4.5006 [2.000] 7.5162 [0.000] 7.5163 [0.000] 9.5178 [0.000] 9.5179 [0.000] +[kpt 2 10 4] 11.4474 [0.000] 11.4511 [0.000] 11.4613 [0.000] 11.4625 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 10 0] -5.1199 [2.000] -3.0339 [2.000] -3.0339 [2.000] -1.8723 [2.000] -0.8626 [2.000] -[kpt 3 10 1] 0.4223 [2.000] 0.4223 [2.000] 2.0366 [2.000] 3.0000 [2.000] 3.0000 [2.000] -[kpt 3 10 2] 3.6129 [2.000] 3.6129 [2.000] 3.7251 [2.000] 3.9611 [2.000] 4.7599 [2.000] -[kpt 3 10 3] 6.1246 [2.000] 7.5738 [0.000] 8.3404 [0.000] 8.3404 [0.000] 9.0278 [0.000] -[kpt 3 10 4] 9.0278 [0.000] 9.5121 [0.000] 9.5488 [0.000] 9.7848 [0.000] +[kpt 3 10 0] -5.1199 [2.000] -3.0340 [2.000] -3.0340 [2.000] -1.8724 [2.000] -0.8627 [2.000] +[kpt 3 10 1] 0.4222 [2.000] 0.4222 [2.000] 2.0366 [2.000] 3.0000 [2.000] 3.0000 [2.000] +[kpt 3 10 2] 3.6128 [2.000] 3.6128 [2.000] 3.7251 [2.000] 3.9611 [2.000] 4.7599 [2.000] +[kpt 3 10 3] 6.1245 [2.000] 7.5736 [0.000] 8.3402 [0.000] 8.3402 [0.000] 9.0275 [0.000] +[kpt 3 10 4] 9.0279 [0.000] 9.5119 [0.000] 9.5487 [0.000] 9.7847 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 10 0] -4.3184 [2.000] -4.3182 [2.000] -2.4977 [2.000] -2.4977 [2.000] -0.1943 [2.000] -[kpt 4 10 1] -0.1943 [2.000] 2.1100 [2.000] 2.1101 [2.000] 2.1147 [2.000] 2.1147 [2.000] -[kpt 4 10 2] 3.6592 [2.000] 3.6592 [2.000] 3.7913 [2.000] 3.7914 [2.000] 4.9726 [2.000] -[kpt 4 10 3] 4.9727 [2.000] 8.8557 [0.000] 8.8567 [0.000] 9.2674 [0.000] 9.2675 [0.000] -[kpt 4 10 4] 10.3760 [0.000] 10.3856 [0.000] 10.9635 [0.000] 10.9644 [0.000] +[kpt 4 10 0] -4.3185 [2.000] -4.3183 [2.000] -2.4978 [2.000] -2.4978 [2.000] -0.1944 [2.000] +[kpt 4 10 1] -0.1944 [2.000] 2.1099 [2.000] 2.1100 [2.000] 2.1147 [2.000] 2.1147 [2.000] +[kpt 4 10 2] 3.6591 [2.000] 3.6591 [2.000] 3.7913 [2.000] 3.7914 [2.000] 4.9726 [2.000] +[kpt 4 10 3] 4.9727 [2.000] 8.8558 [0.000] 8.8567 [0.000] 9.2663 [0.000] 9.2673 [0.000] +[kpt 4 10 4] 10.3773 [0.000] 10.3899 [0.000] 10.9634 [0.000] 10.9639 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -[kpt 5 10 0] -3.5912 [2.000] -3.5912 [2.000] -3.5912 [2.000] -3.5910 [2.000] 0.9030 [2.000] -[kpt 5 10 1] 0.9030 [2.000] 0.9030 [2.000] 0.9030 [2.000] 2.6002 [2.000] 2.6002 [2.000] +[kpt 5 10 0] -3.5912 [2.000] -3.5912 [2.000] -3.5912 [2.000] -3.5911 [2.000] 0.9029 [2.000] +[kpt 5 10 1] 0.9029 [2.000] 0.9029 [2.000] 0.9030 [2.000] 2.6002 [2.000] 2.6002 [2.000] [kpt 5 10 2] 2.6002 [2.000] 2.6003 [2.000] 5.0756 [2.000] 5.0756 [2.000] 5.0756 [2.000] -[kpt 5 10 3] 5.0756 [2.000] 8.8567 [0.000] 8.8569 [0.000] 8.8569 [0.000] 8.8569 [0.000] -[kpt 5 10 4] 11.2306 [0.000] 11.2307 [0.000] 11.2307 [0.000] 11.2308 [0.000] +[kpt 5 10 3] 5.0756 [2.000] 8.8570 [0.000] 8.8571 [0.000] 8.8571 [0.000] 8.8573 [0.000] +[kpt 5 10 4] 11.2305 [0.000] 11.2306 [0.000] 11.2306 [0.000] 11.2306 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 -[kpt 6 10 0] -4.8562 [2.000] -2.9046 [2.000] -2.9046 [2.000] -2.9046 [2.000] -0.0148 [2.000] -[kpt 6 10 1] -0.0148 [2.000] -0.0148 [2.000] 2.4570 [2.000] 2.8286 [2.000] 2.8286 [2.000] -[kpt 6 10 2] 2.8286 [2.000] 4.1841 [2.000] 4.1841 [2.000] 4.1841 [2.000] 5.6500 [2.000] -[kpt 6 10 3] 5.6500 [2.000] 7.8977 [0.000] 7.8977 [0.000] 7.8981 [0.000] 8.4869 [0.000] -[kpt 6 10 4] 9.9245 [0.000] 9.9245 [0.000] 10.8516 [0.000] 10.8516 [0.000] +[kpt 6 10 0] -4.8563 [2.000] -2.9047 [2.000] -2.9047 [2.000] -2.9047 [2.000] -0.0149 [2.000] +[kpt 6 10 1] -0.0149 [2.000] -0.0149 [2.000] 2.4569 [2.000] 2.8286 [2.000] 2.8286 [2.000] +[kpt 6 10 2] 2.8286 [2.000] 4.1841 [2.000] 4.1841 [2.000] 4.1841 [2.000] 5.6499 [2.000] +[kpt 6 10 3] 5.6499 [2.000] 7.8975 [0.000] 7.8975 [0.000] 7.8981 [0.000] 8.4868 [0.000] +[kpt 6 10 4] 9.9243 [0.000] 9.9243 [0.000] 10.8506 [0.000] 10.8517 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 -[kpt 7 10 0] -4.0868 [2.000] -4.0866 [2.000] -2.7462 [2.000] -2.7462 [2.000] -0.4353 [2.000] -[kpt 7 10 1] -0.4353 [2.000] 1.0855 [2.000] 1.0855 [2.000] 2.9206 [2.000] 2.9206 [2.000] -[kpt 7 10 2] 4.2253 [2.000] 4.2253 [2.000] 4.5659 [2.000] 4.5660 [2.000] 4.8108 [2.000] -[kpt 7 10 3] 4.8108 [2.000] 8.6609 [0.000] 8.6611 [0.000] 9.5047 [0.000] 9.5047 [0.000] -[kpt 7 10 4] 9.5152 [0.000] 9.5152 [0.000] 10.0852 [0.000] 10.0858 [0.000] +[kpt 7 10 0] -4.0869 [2.000] -4.0867 [2.000] -2.7463 [2.000] -2.7463 [2.000] -0.4353 [2.000] +[kpt 7 10 1] -0.4353 [2.000] 1.0855 [2.000] 1.0855 [2.000] 2.9205 [2.000] 2.9205 [2.000] +[kpt 7 10 2] 4.2253 [2.000] 4.2253 [2.000] 4.5659 [2.000] 4.5659 [2.000] 4.8108 [2.000] +[kpt 7 10 3] 4.8108 [2.000] 8.6607 [0.000] 8.6609 [0.000] 9.5045 [0.000] 9.5051 [0.000] +[kpt 7 10 4] 9.5148 [0.000] 9.5148 [0.000] 10.0849 [0.000] 10.0849 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 -[kpt 8 10 0] -3.4570 [2.000] -3.4570 [2.000] -3.4570 [2.000] -3.4569 [2.000] -0.0270 [2.000] +[kpt 8 10 0] -3.4571 [2.000] -3.4571 [2.000] -3.4571 [2.000] -3.4569 [2.000] -0.0270 [2.000] [kpt 8 10 1] -0.0270 [2.000] -0.0270 [2.000] -0.0270 [2.000] 3.9267 [2.000] 3.9267 [2.000] -[kpt 8 10 2] 3.9267 [2.000] 3.9268 [2.000] 5.1401 [2.000] 5.1402 [2.000] 5.1402 [2.000] -[kpt 8 10 3] 5.1402 [2.000] 8.7978 [0.000] 8.7979 [0.000] 8.7979 [0.000] 8.8008 [0.000] -[kpt 8 10 4] 10.2696 [0.000] 10.2696 [0.000] 10.2696 [0.000] 10.2697 [0.000] +[kpt 8 10 2] 3.9267 [2.000] 3.9268 [2.000] 5.1402 [2.000] 5.1402 [2.000] 5.1402 [2.000] +[kpt 8 10 3] 5.1402 [2.000] 8.7978 [0.000] 8.7978 [0.000] 8.7978 [0.000] 8.8003 [0.000] +[kpt 8 10 4] 10.2695 [0.000] 10.2695 [0.000] 10.2695 [0.000] 10.2696 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 -[kpt 9 10 0] -3.2928 [2.000] -3.2928 [2.000] -3.2928 [2.000] -3.2926 [2.000] -0.6358 [2.000] -[kpt 9 10 1] -0.6358 [2.000] -0.6358 [2.000] -0.6358 [2.000] 5.2098 [2.000] 5.2098 [2.000] +[kpt 9 10 0] -3.2928 [2.000] -3.2928 [2.000] -3.2928 [2.000] -3.2927 [2.000] -0.6359 [2.000] +[kpt 9 10 1] -0.6359 [2.000] -0.6359 [2.000] -0.6358 [2.000] 5.2098 [2.000] 5.2098 [2.000] [kpt 9 10 2] 5.2098 [2.000] 5.2098 [2.000] 5.2098 [2.000] 5.2098 [2.000] 5.2098 [2.000] -[kpt 9 10 3] 5.2098 [2.000] 7.9932 [0.000] 7.9935 [0.000] 7.9935 [0.000] 7.9935 [0.000] -[kpt 9 10 4] 9.7287 [0.000] 9.7293 [0.000] 9.7293 [0.000] 9.7293 [0.000] +[kpt 9 10 3] 5.2098 [2.000] 7.9930 [0.000] 7.9933 [0.000] 7.9933 [0.000] 7.9933 [0.000] +[kpt 9 10 4] 9.7287 [0.000] 9.7289 [0.000] 9.7291 [0.000] 9.7292 [0.000] Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 10/100 step time: 0.17 scf time: 3.20 secs RMS[dV]: 1.44e-05 ] + quench: [md: 0/100 scf: 10/100 step time: 0.24 scf time: 5.63 secs RMS[dV]: 1.99e-05 ] - Finished EXX inner loop in 11 scf steps, exx step time = 7.92, vexx_rms = 1.44e-02, total energy = -31.529883 Ha + Finished EXX inner loop in 11 scf steps, exx step time = 9.88, vexx_rms = 1.44e-02, total energy = -31.529963 Ha Diagonalization using lapack for step=0 count=26 @@ -933,136 +939,136 @@ Diagonalization using lapack for step=0 count=29 Diagonalization using lapack for step=0 count=30 -FERMI ENERGY = 5.92144498 eV -@@ EIGENVALUE SUM = 0.176534 Ha +FERMI ENERGY = 5.92136846 eV +@@ EIGENVALUE SUM = 0.176657 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.173654 Ha -@@ VXC = -10.447288 Ha -@@ EXC = -7.968375 Ha +@@ ELECTROSTATIC = -2.173689 Ha +@@ VXC = -10.447309 Ha +@@ EXC = -7.968390 Ha @@ FOCK = -1.747008 Ha -@@ TOTAL ENERGY = -31.570717 Ha +@@ TOTAL ENERGY = -31.570622 Ha @@ estimated error = **************** Charge density mixing: Linear with a constant of 0.50 WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.3 Mb -WriteData: writing took 0.0 seconds, writing speed 2058.320 Mbps +WriteData: total size of each of the 8 files = 3.5 Mb +WriteData: writing took 0.0 seconds, writing speed 800.242 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 0 0] -8.1183 [2.000] -3.0634 [2.000] -3.0632 [2.000] -3.0632 [2.000] -3.0615 [2.000] -[kpt 0 0 1] -3.0615 [2.000] -3.0615 [2.000] 2.7113 [2.000] 2.7113 [2.000] 2.7113 [2.000] -[kpt 0 0 2] 2.7113 [2.000] 2.7113 [2.000] 2.7113 [2.000] 5.9214 [2.000] 5.9214 [2.000] -[kpt 0 0 3] 5.9214 [2.000] 7.1778 [0.000] 7.1778 [0.000] 7.1779 [0.000] 7.1779 [0.000] -[kpt 0 0 4] 7.1779 [0.000] 9.2422 [0.000] 9.2422 [0.000] 9.2422 [0.000] +[kpt 0 0 0] -8.1170 [2.000] -3.0641 [2.000] -3.0639 [2.000] -3.0638 [2.000] -3.0612 [2.000] +[kpt 0 0 1] -3.0612 [2.000] -3.0611 [2.000] 2.7107 [2.000] 2.7112 [2.000] 2.7113 [2.000] +[kpt 0 0 2] 2.7114 [2.000] 2.7114 [2.000] 2.7119 [2.000] 5.9212 [2.000] 5.9213 [2.000] +[kpt 0 0 3] 5.9214 [2.000] 7.1780 [0.000] 7.1781 [0.000] 7.1781 [0.000] 7.1782 [0.000] +[kpt 0 0 4] 7.1783 [0.000] 9.2420 [0.000] 9.2420 [0.000] 9.2421 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 0 0] -7.7807 [2.000] -5.1801 [2.000] -2.9722 [2.000] -2.9721 [2.000] -2.9704 [2.000] -[kpt 1 0 1] -2.9704 [2.000] -0.5806 [2.000] 2.1183 [2.000] 2.1183 [2.000] 2.1183 [2.000] -[kpt 1 0 2] 2.1184 [2.000] 2.9993 [2.000] 2.9993 [2.000] 4.5373 [2.000] 5.0576 [2.000] -[kpt 1 0 3] 5.0577 [2.000] 7.0726 [0.000] 8.5361 [0.000] 8.5361 [0.000] 8.5362 [0.000] -[kpt 1 0 4] 8.5362 [0.000] 8.6210 [0.000] 10.4683 [0.000] 10.4686 [0.000] +[kpt 1 0 0] -7.7794 [2.000] -5.1803 [2.000] -2.9730 [2.000] -2.9729 [2.000] -2.9701 [2.000] +[kpt 1 0 1] -2.9700 [2.000] -0.5808 [2.000] 2.1174 [2.000] 2.1176 [2.000] 2.1194 [2.000] +[kpt 1 0 2] 2.1195 [2.000] 2.9992 [2.000] 2.9994 [2.000] 4.5369 [2.000] 5.0572 [2.000] +[kpt 1 0 3] 5.0576 [2.000] 7.0742 [0.000] 8.5354 [0.000] 8.5363 [0.000] 8.5377 [0.000] +[kpt 1 0 4] 8.5379 [0.000] 8.6249 [0.000] 10.4682 [0.000] 10.4685 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 0 0] -6.7850 [2.000] -6.7836 [2.000] -2.8726 [2.000] -2.8725 [2.000] -2.8708 [2.000] -[kpt 2 0 1] -2.8708 [2.000] 1.6428 [2.000] 1.6429 [2.000] 1.6429 [2.000] 1.6430 [2.000] -[kpt 2 0 2] 2.0473 [2.000] 2.0475 [2.000] 3.8307 [2.000] 3.8308 [2.000] 3.8313 [2.000] -[kpt 2 0 3] 3.8314 [2.000] 7.6381 [0.000] 7.6435 [0.000] 9.8545 [0.000] 9.8606 [0.000] -[kpt 2 0 4] 10.9737 [0.000] 10.9737 [0.000] 10.9738 [0.000] 10.9740 [0.000] +[kpt 2 0 0] -6.7838 [2.000] -6.7838 [2.000] -2.8737 [2.000] -2.8735 [2.000] -2.8705 [2.000] +[kpt 2 0 1] -2.8704 [2.000] 1.6437 [2.000] 1.6438 [2.000] 1.6456 [2.000] 1.6458 [2.000] +[kpt 2 0 2] 2.0472 [2.000] 2.0472 [2.000] 3.8307 [2.000] 3.8309 [2.000] 3.8312 [2.000] +[kpt 2 0 3] 3.8313 [2.000] 7.6442 [0.000] 7.6457 [0.000] 9.8542 [0.000] 9.8572 [0.000] +[kpt 2 0 4] 11.9741 [0.000] 11.9793 [0.000] 11.9969 [0.000] 11.9986 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 0 0] -7.4494 [2.000] -4.9388 [2.000] -4.9387 [2.000] -3.5684 [2.000] -2.3489 [2.000] -[kpt 3 0 1] -0.8424 [2.000] -0.8423 [2.000] 1.1376 [2.000] 2.1945 [2.000] 2.1947 [2.000] -[kpt 3 0 2] 2.8625 [2.000] 2.8628 [2.000] 2.9988 [2.000] 3.2057 [2.000] 4.1740 [2.000] -[kpt 3 0 3] 5.6047 [2.000] 7.7287 [0.000] 8.5093 [0.000] 8.5096 [0.000] 9.2884 [0.000] -[kpt 3 0 4] 9.2888 [0.000] 9.8683 [0.000] 9.8883 [0.000] 10.0290 [0.000] +[kpt 3 0 0] -7.4483 [2.000] -4.9386 [2.000] -4.9385 [2.000] -3.5696 [2.000] -2.3487 [2.000] +[kpt 3 0 1] -0.8432 [2.000] -0.8431 [2.000] 1.1392 [2.000] 2.1940 [2.000] 2.1941 [2.000] +[kpt 3 0 2] 2.8636 [2.000] 2.8639 [2.000] 2.9990 [2.000] 3.2047 [2.000] 4.1756 [2.000] +[kpt 3 0 3] 5.6036 [2.000] 7.7286 [0.000] 8.5117 [0.000] 8.5121 [0.000] 9.2866 [0.000] +[kpt 3 0 4] 9.2884 [0.000] 9.8682 [0.000] 9.8891 [0.000] 10.0338 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 0 0] -6.4792 [2.000] -6.4779 [2.000] -4.3065 [2.000] -4.3057 [2.000] -1.5614 [2.000] -[kpt 4 0 1] -1.5609 [2.000] 1.1394 [2.000] 1.1403 [2.000] 1.2272 [2.000] 1.2275 [2.000] -[kpt 4 0 2] 2.9487 [2.000] 2.9498 [2.000] 3.0682 [2.000] 3.0686 [2.000] 4.3670 [2.000] -[kpt 4 0 3] 4.3681 [2.000] 9.0654 [0.000] 9.0712 [0.000] 9.5317 [0.000] 9.5345 [0.000] -[kpt 4 0 4] 10.8294 [0.000] 10.8364 [0.000] 11.3664 [0.000] 11.3678 [0.000] +[kpt 4 0 0] -6.4784 [2.000] -6.4778 [2.000] -4.3073 [2.000] -4.3060 [2.000] -1.5622 [2.000] +[kpt 4 0 1] -1.5610 [2.000] 1.1392 [2.000] 1.1398 [2.000] 1.2266 [2.000] 1.2288 [2.000] +[kpt 4 0 2] 2.9494 [2.000] 2.9510 [2.000] 3.0673 [2.000] 3.0698 [2.000] 4.3666 [2.000] +[kpt 4 0 3] 4.3680 [2.000] 9.0689 [0.000] 9.0741 [0.000] 9.5312 [0.000] 9.5353 [0.000] +[kpt 4 0 4] 10.8271 [0.000] 10.8378 [0.000] 11.3655 [0.000] 11.3668 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -[kpt 5 0 0] -5.6133 [2.000] -5.6123 [2.000] -5.6121 [2.000] -5.6113 [2.000] -0.2694 [2.000] -[kpt 5 0 1] -0.2687 [2.000] -0.2685 [2.000] -0.2684 [2.000] 1.7709 [2.000] 1.7723 [2.000] -[kpt 5 0 2] 1.7724 [2.000] 1.7731 [2.000] 4.4481 [2.000] 4.4484 [2.000] 4.4485 [2.000] -[kpt 5 0 3] 4.4489 [2.000] 9.1333 [0.000] 9.1335 [0.000] 9.1342 [0.000] 9.1350 [0.000] -[kpt 5 0 4] 11.7184 [0.000] 11.7185 [0.000] 11.7185 [0.000] 11.7189 [0.000] +[kpt 5 0 0] -5.6126 [2.000] -5.6124 [2.000] -5.6118 [2.000] -5.6117 [2.000] -0.2693 [2.000] +[kpt 5 0 1] -0.2688 [2.000] -0.2687 [2.000] -0.2687 [2.000] 1.7724 [2.000] 1.7724 [2.000] +[kpt 5 0 2] 1.7740 [2.000] 1.7745 [2.000] 4.4479 [2.000] 4.4485 [2.000] 4.4489 [2.000] +[kpt 5 0 3] 4.4489 [2.000] 9.1351 [0.000] 9.1353 [0.000] 9.1359 [0.000] 9.1371 [0.000] +[kpt 5 0 4] 11.7184 [0.000] 11.7186 [0.000] 11.7186 [0.000] 11.7188 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 -[kpt 6 0 0] -7.1322 [2.000] -4.7924 [2.000] -4.7922 [2.000] -4.7922 [2.000] -1.3340 [2.000] -[kpt 6 0 1] -1.3340 [2.000] -1.3340 [2.000] 1.5651 [2.000] 2.0162 [2.000] 2.0162 [2.000] -[kpt 6 0 2] 2.0167 [2.000] 3.4580 [2.000] 3.4581 [2.000] 3.4581 [2.000] 5.0935 [2.000] -[kpt 6 0 3] 5.0937 [2.000] 8.0747 [0.000] 8.0748 [0.000] 8.0757 [0.000] 8.7548 [0.000] -[kpt 6 0 4] 10.2589 [0.000] 10.2591 [0.000] 11.2315 [0.000] 11.2316 [0.000] +[kpt 6 0 0] -7.1311 [2.000] -4.7929 [2.000] -4.7921 [2.000] -4.7920 [2.000] -1.3351 [2.000] +[kpt 6 0 1] -1.3348 [2.000] -1.3340 [2.000] 1.5663 [2.000] 2.0167 [2.000] 2.0174 [2.000] +[kpt 6 0 2] 2.0176 [2.000] 3.4573 [2.000] 3.4581 [2.000] 3.4582 [2.000] 5.0927 [2.000] +[kpt 6 0 3] 5.0936 [2.000] 8.0749 [0.000] 8.0753 [0.000] 8.0763 [0.000] 8.7581 [0.000] +[kpt 6 0 4] 10.2585 [0.000] 10.2587 [0.000] 11.2321 [0.000] 11.2363 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 -[kpt 7 0 0] -6.2042 [2.000] -6.2030 [2.000] -4.6112 [2.000] -4.6111 [2.000] -1.8034 [2.000] -[kpt 7 0 1] -1.8033 [2.000] -0.0242 [2.000] -0.0225 [2.000] 2.1148 [2.000] 2.1149 [2.000] -[kpt 7 0 2] 3.5352 [2.000] 3.5352 [2.000] 3.9466 [2.000] 3.9471 [2.000] 4.1683 [2.000] -[kpt 7 0 3] 4.1689 [2.000] 8.8833 [0.000] 8.8913 [0.000] 9.7799 [0.000] 9.7799 [0.000] -[kpt 7 0 4] 9.8337 [0.000] 9.8337 [0.000] 10.4630 [0.000] 10.4631 [0.000] +[kpt 7 0 0] -6.2033 [2.000] -6.2028 [2.000] -4.6123 [2.000] -4.6109 [2.000] -1.8045 [2.000] +[kpt 7 0 1] -1.8025 [2.000] -0.0233 [2.000] -0.0227 [2.000] 2.1147 [2.000] 2.1158 [2.000] +[kpt 7 0 2] 3.5347 [2.000] 3.5360 [2.000] 3.9472 [2.000] 3.9474 [2.000] 4.1684 [2.000] +[kpt 7 0 3] 4.1688 [2.000] 8.8867 [0.000] 8.8925 [0.000] 9.7802 [0.000] 9.7815 [0.000] +[kpt 7 0 4] 9.8323 [0.000] 9.8338 [0.000] 10.4578 [0.000] 10.4621 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 -[kpt 8 0 0] -5.4548 [2.000] -5.4541 [2.000] -5.4539 [2.000] -5.4531 [2.000] -1.3117 [2.000] -[kpt 8 0 1] -1.3099 [2.000] -1.3097 [2.000] -1.3096 [2.000] 3.2331 [2.000] 3.2336 [2.000] -[kpt 8 0 2] 3.2337 [2.000] 3.2340 [2.000] 4.5194 [2.000] 4.5199 [2.000] 4.5199 [2.000] -[kpt 8 0 3] 4.5200 [2.000] 9.0753 [0.000] 9.0757 [0.000] 9.0760 [0.000] 9.0835 [0.000] -[kpt 8 0 4] 10.6430 [0.000] 10.6435 [0.000] 10.6436 [0.000] 10.6441 [0.000] +[kpt 8 0 0] -5.4545 [2.000] -5.4544 [2.000] -5.4535 [2.000] -5.4534 [2.000] -1.3108 [2.000] +[kpt 8 0 1] -1.3107 [2.000] -1.3098 [2.000] -1.3086 [2.000] 3.2334 [2.000] 3.2335 [2.000] +[kpt 8 0 2] 3.2349 [2.000] 3.2349 [2.000] 4.5184 [2.000] 4.5188 [2.000] 4.5208 [2.000] +[kpt 8 0 3] 4.5208 [2.000] 9.0756 [0.000] 9.0759 [0.000] 9.0761 [0.000] 9.0825 [0.000] +[kpt 8 0 4] 10.6435 [0.000] 10.6437 [0.000] 10.6439 [0.000] 10.6439 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 -[kpt 9 0 0] -5.2671 [2.000] -5.2669 [2.000] -5.2668 [2.000] -5.2666 [2.000] -2.0057 [2.000] -[kpt 9 0 1] -2.0042 [2.000] -2.0041 [2.000] -2.0038 [2.000] 4.5897 [2.000] 4.5898 [2.000] -[kpt 9 0 2] 4.5901 [2.000] 4.5902 [2.000] 4.5904 [2.000] 4.5908 [2.000] 4.5911 [2.000] -[kpt 9 0 3] 4.5912 [2.000] 8.2266 [0.000] 8.2267 [0.000] 8.2271 [0.000] 8.2272 [0.000] -[kpt 9 0 4] 10.0528 [0.000] 10.0542 [0.000] 10.0543 [0.000] 10.0546 [0.000] +[kpt 9 0 0] -5.2679 [2.000] -5.2675 [2.000] -5.2665 [2.000] -5.2664 [2.000] -2.0051 [2.000] +[kpt 9 0 1] -2.0050 [2.000] -2.0034 [2.000] -2.0028 [2.000] 4.5889 [2.000] 4.5890 [2.000] +[kpt 9 0 2] 4.5898 [2.000] 4.5901 [2.000] 4.5904 [2.000] 4.5913 [2.000] 4.5913 [2.000] +[kpt 9 0 3] 4.5914 [2.000] 8.2270 [0.000] 8.2289 [0.000] 8.2290 [0.000] 8.2297 [0.000] +[kpt 9 0 4] 10.0533 [0.000] 10.0537 [0.000] 10.0543 [0.000] 10.0545 [0.000] Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 0/100 step time: 0.26 scf time: 9.13 secs RMS[dV]: 5.72e-02 ] + quench: [md: 0/100 scf: 0/100 step time: 0.45 scf time: 11.79 secs RMS[dV]: 5.72e-02 ] -average potential = 9.16e-17 +average potential = 2.06e-16 Diagonalization using lapack for step=1 count=31 @@ -1079,20 +1085,20 @@ Diagonalization using lapack for step=1 count=34 Diagonalization using lapack for step=1 count=35 -FERMI ENERGY = 5.93640940 eV -@@ EIGENVALUE SUM = 0.189572 Ha +FERMI ENERGY = 5.93532849 eV +@@ EIGENVALUE SUM = 0.188796 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.190230 Ha -@@ VXC = -10.455491 Ha -@@ EXC = -7.974051 Ha +@@ ELECTROSTATIC = -2.189233 Ha +@@ VXC = -10.455001 Ha +@@ EXC = -7.973713 Ha @@ FOCK = -1.747008 Ha -@@ TOTAL ENERGY = -31.571727 Ha -@@ estimated error = 2.04e-04 Ha +@@ TOTAL ENERGY = -31.571659 Ha +@@ estimated error = 1.87e-04 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 1/100 step time: 0.26 scf time: 9.40 secs RMS[dV]: 1.55e-03 ] + quench: [md: 0/100 scf: 1/100 step time: 0.45 scf time: 12.23 secs RMS[dV]: 1.47e-03 ] -average potential = 2.65e-16 +average potential = -5.65e-16 Diagonalization using lapack for step=2 count=36 @@ -1109,20 +1115,20 @@ Diagonalization using lapack for step=2 count=39 Diagonalization using lapack for step=2 count=40 -FERMI ENERGY = 5.94454878 eV -@@ EIGENVALUE SUM = 0.196651 Ha +FERMI ENERGY = 5.94336394 eV +@@ EIGENVALUE SUM = 0.195835 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.199300 Ha -@@ VXC = -10.460207 Ha -@@ EXC = -7.977270 Ha +@@ ELECTROSTATIC = -2.198191 Ha +@@ VXC = -10.459652 Ha +@@ EXC = -7.976890 Ha @@ FOCK = -1.747008 Ha -@@ TOTAL ENERGY = -31.572221 Ha -@@ estimated error = 8.43e-05 Ha +@@ TOTAL ENERGY = -31.572103 Ha +@@ estimated error = 8.26e-05 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 2/100 step time: 0.26 scf time: 9.66 secs RMS[dV]: 9.01e-04 ] + quench: [md: 0/100 scf: 2/100 step time: 0.45 scf time: 12.68 secs RMS[dV]: 8.93e-04 ] -average potential = -9.65e-17 +average potential = -2.06e-17 Diagonalization using lapack for step=3 count=41 @@ -1139,20 +1145,20 @@ Diagonalization using lapack for step=3 count=44 Diagonalization using lapack for step=3 count=45 -FERMI ENERGY = 5.94910248 eV -@@ EIGENVALUE SUM = 0.200721 Ha +FERMI ENERGY = 5.94819977 eV +@@ EIGENVALUE SUM = 0.200154 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.204395 Ha -@@ VXC = -10.462936 Ha -@@ EXC = -7.979114 Ha +@@ ELECTROSTATIC = -2.203563 Ha +@@ VXC = -10.462514 Ha +@@ EXC = -7.978826 Ha @@ FOCK = -1.747008 Ha -@@ TOTAL ENERGY = -31.572361 Ha -@@ estimated error = 3.10e-05 Ha +@@ TOTAL ENERGY = -31.572231 Ha +@@ estimated error = 3.24e-05 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 3/100 step time: 0.26 scf time: 9.92 secs RMS[dV]: 5.23e-04 ] + quench: [md: 0/100 scf: 3/100 step time: 0.44 scf time: 13.13 secs RMS[dV]: 5.41e-04 ] -average potential = -5.98e-17 +average potential = -2.67e-16 Diagonalization using lapack for step=4 count=46 @@ -1169,20 +1175,20 @@ Diagonalization using lapack for step=4 count=49 Diagonalization using lapack for step=4 count=50 -FERMI ENERGY = 5.95160638 eV -@@ EIGENVALUE SUM = 0.202977 Ha +FERMI ENERGY = 5.95097304 eV +@@ EIGENVALUE SUM = 0.202650 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.207211 Ha -@@ VXC = -10.464474 Ha -@@ EXC = -7.980146 Ha +@@ ELECTROSTATIC = -2.206663 Ha +@@ VXC = -10.464194 Ha +@@ EXC = -7.979955 Ha @@ FOCK = -1.747008 Ha -@@ TOTAL ENERGY = -31.572415 Ha -@@ estimated error = 1.04e-05 Ha +@@ TOTAL ENERGY = -31.572283 Ha +@@ estimated error = 1.13e-05 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 4/100 step time: 0.26 scf time: 10.18 secs RMS[dV]: 2.97e-04 ] + quench: [md: 0/100 scf: 4/100 step time: 0.45 scf time: 13.58 secs RMS[dV]: 3.15e-04 ] -average potential = 4.41e-17 +average potential = 3.52e-16 Diagonalization using lapack for step=5 count=51 @@ -1199,132 +1205,132 @@ Diagonalization using lapack for step=5 count=54 Diagonalization using lapack for step=5 count=55 -FERMI ENERGY = 5.95295521 eV -@@ EIGENVALUE SUM = 0.204201 Ha +FERMI ENERGY = 5.95249857 eV +@@ EIGENVALUE SUM = 0.204049 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.208736 Ha -@@ VXC = -10.465319 Ha -@@ EXC = -7.980710 Ha +@@ ELECTROSTATIC = -2.208398 Ha +@@ VXC = -10.465146 Ha +@@ EXC = -7.980592 Ha @@ FOCK = -1.747008 Ha -@@ TOTAL ENERGY = -31.572436 Ha -@@ estimated error = 3.29e-06 Ha +@@ TOTAL ENERGY = -31.572304 Ha +@@ estimated error = 3.70e-06 Ha Charge density mixing: Linear with a constant of 0.50 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 5 0] -8.0862 [2.000] -3.0346 [2.000] -3.0346 [2.000] -3.0346 [2.000] -3.0344 [2.000] -[kpt 0 5 1] -3.0342 [2.000] -3.0341 [2.000] 2.7340 [2.000] 2.7340 [2.000] 2.7340 [2.000] -[kpt 0 5 2] 2.7341 [2.000] 2.7341 [2.000] 2.7341 [2.000] 5.9529 [2.000] 5.9530 [2.000] -[kpt 0 5 3] 5.9530 [2.000] 7.1922 [0.000] 7.1922 [0.000] 7.1923 [0.000] 7.1923 [0.000] -[kpt 0 5 4] 7.1923 [0.000] 9.2537 [0.000] 9.2537 [0.000] 9.2537 [0.000] +[kpt 0 5 0] -8.0844 [2.000] -3.0353 [2.000] -3.0350 [2.000] -3.0350 [2.000] -3.0347 [2.000] +[kpt 0 5 1] -3.0347 [2.000] -3.0345 [2.000] 2.7320 [2.000] 2.7336 [2.000] 2.7338 [2.000] +[kpt 0 5 2] 2.7341 [2.000] 2.7342 [2.000] 2.7359 [2.000] 5.9521 [2.000] 5.9525 [2.000] +[kpt 0 5 3] 5.9525 [2.000] 7.1906 [0.000] 7.1907 [0.000] 7.1907 [0.000] 7.1916 [0.000] +[kpt 0 5 4] 7.1916 [0.000] 9.2527 [0.000] 9.2531 [0.000] 9.2534 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 5 0] -7.7496 [2.000] -5.1505 [2.000] -2.9447 [2.000] -2.9447 [2.000] -2.9444 [2.000] -[kpt 1 5 1] -2.9443 [2.000] -0.5566 [2.000] 2.1420 [2.000] 2.1422 [2.000] 2.1422 [2.000] -[kpt 1 5 2] 2.1422 [2.000] 3.0213 [2.000] 3.0213 [2.000] 4.5595 [2.000] 5.0851 [2.000] -[kpt 1 5 3] 5.0852 [2.000] 7.0938 [0.000] 8.5524 [0.000] 8.5524 [0.000] 8.5525 [0.000] -[kpt 1 5 4] 8.5525 [0.000] 8.6425 [0.000] 10.4860 [0.000] 10.4860 [0.000] +[kpt 1 5 0] -7.7479 [2.000] -5.1508 [2.000] -2.9456 [2.000] -2.9455 [2.000] -2.9448 [2.000] +[kpt 1 5 1] -2.9445 [2.000] -0.5570 [2.000] 2.1400 [2.000] 2.1406 [2.000] 2.1434 [2.000] +[kpt 1 5 2] 2.1440 [2.000] 3.0210 [2.000] 3.0216 [2.000] 4.5589 [2.000] 5.0842 [2.000] +[kpt 1 5 3] 5.0846 [2.000] 7.0928 [0.000] 8.5509 [0.000] 8.5510 [0.000] 8.5521 [0.000] +[kpt 1 5 4] 8.5522 [0.000] 8.6420 [0.000] 10.4850 [0.000] 10.4854 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 5 0] -6.7555 [2.000] -6.7528 [2.000] -2.8455 [2.000] -2.8455 [2.000] -2.8452 [2.000] -[kpt 2 5 1] -2.8451 [2.000] 1.6656 [2.000] 1.6657 [2.000] 1.6657 [2.000] 1.6657 [2.000] -[kpt 2 5 2] 2.0659 [2.000] 2.0703 [2.000] 3.8526 [2.000] 3.8526 [2.000] 3.8561 [2.000] -[kpt 2 5 3] 3.8561 [2.000] 7.6658 [0.000] 7.6669 [0.000] 9.8548 [0.000] 9.8582 [0.000] -[kpt 2 5 4] 11.0043 [0.000] 11.0044 [0.000] 11.0044 [0.000] 11.0045 [0.000] +[kpt 2 5 0] -6.7540 [2.000] -6.7529 [2.000] -2.8470 [2.000] -2.8468 [2.000] -2.8459 [2.000] +[kpt 2 5 1] -2.8458 [2.000] 1.6649 [2.000] 1.6650 [2.000] 1.6698 [2.000] 1.6705 [2.000] +[kpt 2 5 2] 2.0662 [2.000] 2.0697 [2.000] 3.8524 [2.000] 3.8533 [2.000] 3.8550 [2.000] +[kpt 2 5 3] 3.8558 [2.000] 7.6654 [0.000] 7.6661 [0.000] 9.8544 [0.000] 9.8565 [0.000] +[kpt 2 5 4] 11.9695 [0.000] 11.9779 [0.000] 11.9969 [0.000] 11.9986 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 5 0] -7.4206 [2.000] -4.9117 [2.000] -4.9116 [2.000] -3.5430 [2.000] -2.3255 [2.000] -[kpt 3 5 1] -0.8212 [2.000] -0.8211 [2.000] 1.1594 [2.000] 2.2171 [2.000] 2.2172 [2.000] -[kpt 3 5 2] 2.8828 [2.000] 2.8829 [2.000] 3.0185 [2.000] 3.2253 [2.000] 4.1996 [2.000] -[kpt 3 5 3] 5.6303 [2.000] 7.7412 [0.000] 8.5309 [0.000] 8.5310 [0.000] 9.2968 [0.000] -[kpt 3 5 4] 9.2968 [0.000] 9.8802 [0.000] 9.8933 [0.000] 10.0633 [0.000] +[kpt 3 5 0] -7.4193 [2.000] -4.9113 [2.000] -4.9113 [2.000] -3.5447 [2.000] -2.3260 [2.000] +[kpt 3 5 1] -0.8222 [2.000] -0.8221 [2.000] 1.1623 [2.000] 2.2155 [2.000] 2.2156 [2.000] +[kpt 3 5 2] 2.8845 [2.000] 2.8846 [2.000] 3.0177 [2.000] 3.2234 [2.000] 4.1992 [2.000] +[kpt 3 5 3] 5.6288 [2.000] 7.7412 [0.000] 8.5294 [0.000] 8.5294 [0.000] 9.2958 [0.000] +[kpt 3 5 4] 9.2962 [0.000] 9.8799 [0.000] 9.8939 [0.000] 10.0633 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 5 0] -6.4536 [2.000] -6.4508 [2.000] -4.2823 [2.000] -4.2805 [2.000] -1.5414 [2.000] -[kpt 4 5 1] -1.5400 [2.000] 1.1569 [2.000] 1.1580 [2.000] 1.2473 [2.000] 1.2475 [2.000] -[kpt 4 5 2] 2.9704 [2.000] 2.9729 [2.000] 3.0872 [2.000] 3.0882 [2.000] 4.3834 [2.000] -[kpt 4 5 3] 4.3909 [2.000] 9.0910 [0.000] 9.0926 [0.000] 9.5460 [0.000] 9.5464 [0.000] -[kpt 4 5 4] 10.8275 [0.000] 10.8334 [0.000] 11.3819 [0.000] 11.3837 [0.000] +[kpt 4 5 0] -6.4524 [2.000] -6.4505 [2.000] -4.2825 [2.000] -4.2818 [2.000] -1.5420 [2.000] +[kpt 4 5 1] -1.5411 [2.000] 1.1571 [2.000] 1.1574 [2.000] 1.2460 [2.000] 1.2492 [2.000] +[kpt 4 5 2] 2.9690 [2.000] 2.9732 [2.000] 3.0856 [2.000] 3.0905 [2.000] 4.3856 [2.000] +[kpt 4 5 3] 4.3884 [2.000] 9.0906 [0.000] 9.0917 [0.000] 9.5437 [0.000] 9.5462 [0.000] +[kpt 4 5 4] 10.8284 [0.000] 10.8375 [0.000] 11.3815 [0.000] 11.3824 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -[kpt 5 5 0] -5.5847 [2.000] -5.5818 [2.000] -5.5818 [2.000] -5.5795 [2.000] -0.2455 [2.000] -[kpt 5 5 1] -0.2447 [2.000] -0.2445 [2.000] -0.2440 [2.000] 1.7951 [2.000] 1.7982 [2.000] -[kpt 5 5 2] 1.7983 [2.000] 1.7998 [2.000] 4.4714 [2.000] 4.4748 [2.000] 4.4749 [2.000] -[kpt 5 5 3] 4.4780 [2.000] 9.1426 [0.000] 9.1444 [0.000] 9.1444 [0.000] 9.1458 [0.000] -[kpt 5 5 4] 11.7296 [0.000] 11.7303 [0.000] 11.7303 [0.000] 11.7310 [0.000] +[kpt 5 5 0] -5.5840 [2.000] -5.5812 [2.000] -5.5812 [2.000] -5.5811 [2.000] -0.2463 [2.000] +[kpt 5 5 1] -0.2448 [2.000] -0.2448 [2.000] -0.2445 [2.000] 1.7964 [2.000] 1.7965 [2.000] +[kpt 5 5 2] 1.7985 [2.000] 1.8018 [2.000] 4.4704 [2.000] 4.4756 [2.000] 4.4762 [2.000] +[kpt 5 5 3] 4.4762 [2.000] 9.1430 [0.000] 9.1431 [0.000] 9.1438 [0.000] 9.1468 [0.000] +[kpt 5 5 4] 11.7294 [0.000] 11.7294 [0.000] 11.7294 [0.000] 11.7306 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 -[kpt 6 5 0] -7.1025 [2.000] -4.7640 [2.000] -4.7639 [2.000] -4.7639 [2.000] -1.3089 [2.000] -[kpt 6 5 1] -1.3088 [2.000] -1.3084 [2.000] 1.5903 [2.000] 2.0391 [2.000] 2.0391 [2.000] -[kpt 6 5 2] 2.0400 [2.000] 3.4793 [2.000] 3.4794 [2.000] 3.4794 [2.000] 5.1204 [2.000] -[kpt 6 5 3] 5.1204 [2.000] 8.0889 [0.000] 8.0889 [0.000] 8.0893 [0.000] 8.7815 [0.000] -[kpt 6 5 4] 10.2704 [0.000] 10.2705 [0.000] 11.2509 [0.000] 11.2510 [0.000] +[kpt 6 5 0] -7.1012 [2.000] -4.7649 [2.000] -4.7637 [2.000] -4.7636 [2.000] -1.3104 [2.000] +[kpt 6 5 1] -1.3103 [2.000] -1.3097 [2.000] 1.5902 [2.000] 2.0398 [2.000] 2.0410 [2.000] +[kpt 6 5 2] 2.0418 [2.000] 3.4776 [2.000] 3.4796 [2.000] 3.4797 [2.000] 5.1185 [2.000] +[kpt 6 5 3] 5.1201 [2.000] 8.0875 [0.000] 8.0876 [0.000] 8.0888 [0.000] 8.7816 [0.000] +[kpt 6 5 4] 10.2698 [0.000] 10.2700 [0.000] 11.2504 [0.000] 11.2506 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 -[kpt 7 5 0] -6.1775 [2.000] -6.1748 [2.000] -4.5848 [2.000] -4.5847 [2.000] -1.7794 [2.000] -[kpt 7 5 1] -1.7794 [2.000] -0.0002 [2.000] -0.0001 [2.000] 2.1363 [2.000] 2.1363 [2.000] -[kpt 7 5 2] 3.5565 [2.000] 3.5565 [2.000] 3.9688 [2.000] 3.9721 [2.000] 4.1872 [2.000] -[kpt 7 5 3] 4.1912 [2.000] 8.9046 [0.000] 8.9059 [0.000] 9.7967 [0.000] 9.7968 [0.000] -[kpt 7 5 4] 9.8384 [0.000] 9.8384 [0.000] 10.4690 [0.000] 10.4708 [0.000] +[kpt 7 5 0] -6.1764 [2.000] -6.1744 [2.000] -4.5863 [2.000] -4.5847 [2.000] -1.7808 [2.000] +[kpt 7 5 1] -1.7788 [2.000] -0.0012 [2.000] 0.0002 [2.000] 2.1359 [2.000] 2.1374 [2.000] +[kpt 7 5 2] 3.5555 [2.000] 3.5576 [2.000] 3.9694 [2.000] 3.9706 [2.000] 4.1879 [2.000] +[kpt 7 5 3] 4.1906 [2.000] 8.9044 [0.000] 8.9047 [0.000] 9.7961 [0.000] 9.7962 [0.000] +[kpt 7 5 4] 9.8364 [0.000] 9.8387 [0.000] 10.4682 [0.000] 10.4693 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 -[kpt 8 5 0] -5.4302 [2.000] -5.4277 [2.000] -5.4277 [2.000] -5.4256 [2.000] -1.2880 [2.000] -[kpt 8 5 1] -1.2878 [2.000] -1.2877 [2.000] -1.2877 [2.000] 3.2495 [2.000] 3.2536 [2.000] -[kpt 8 5 2] 3.2537 [2.000] 3.2561 [2.000] 4.5383 [2.000] 4.5404 [2.000] 4.5405 [2.000] -[kpt 8 5 3] 4.5419 [2.000] 9.0882 [0.000] 9.0898 [0.000] 9.0898 [0.000] 9.0935 [0.000] -[kpt 8 5 4] 10.6523 [0.000] 10.6527 [0.000] 10.6528 [0.000] 10.6528 [0.000] +[kpt 8 5 0] -5.4298 [2.000] -5.4274 [2.000] -5.4270 [2.000] -5.4270 [2.000] -1.2889 [2.000] +[kpt 8 5 1] -1.2888 [2.000] -1.2867 [2.000] -1.2865 [2.000] 3.2520 [2.000] 3.2526 [2.000] +[kpt 8 5 2] 3.2529 [2.000] 3.2568 [2.000] 4.5372 [2.000] 4.5400 [2.000] 4.5413 [2.000] +[kpt 8 5 3] 4.5414 [2.000] 9.0881 [0.000] 9.0882 [0.000] 9.0889 [0.000] 9.0927 [0.000] +[kpt 8 5 4] 10.6515 [0.000] 10.6515 [0.000] 10.6523 [0.000] 10.6523 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 -[kpt 9 5 0] -5.2408 [2.000] -5.2407 [2.000] -5.2407 [2.000] -5.2407 [2.000] -1.9833 [2.000] -[kpt 9 5 1] -1.9829 [2.000] -1.9828 [2.000] -1.9828 [2.000] 4.6101 [2.000] 4.6101 [2.000] -[kpt 9 5 2] 4.6102 [2.000] 4.6102 [2.000] 4.6102 [2.000] 4.6104 [2.000] 4.6104 [2.000] -[kpt 9 5 3] 4.6104 [2.000] 8.2557 [0.000] 8.2561 [0.000] 8.2561 [0.000] 8.2562 [0.000] -[kpt 9 5 4] 10.0592 [0.000] 10.0592 [0.000] 10.0593 [0.000] 10.0597 [0.000] +[kpt 9 5 0] -5.2422 [2.000] -5.2422 [2.000] -5.2405 [2.000] -5.2404 [2.000] -1.9837 [2.000] +[kpt 9 5 1] -1.9836 [2.000] -1.9813 [2.000] -1.9811 [2.000] 4.6086 [2.000] 4.6088 [2.000] +[kpt 9 5 2] 4.6098 [2.000] 4.6099 [2.000] 4.6101 [2.000] 4.6102 [2.000] 4.6110 [2.000] +[kpt 9 5 3] 4.6110 [2.000] 8.2549 [0.000] 8.2550 [0.000] 8.2554 [0.000] 8.2557 [0.000] +[kpt 9 5 4] 10.0586 [0.000] 10.0587 [0.000] 10.0588 [0.000] 10.0591 [0.000] Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 5/100 step time: 0.26 scf time: 10.44 secs RMS[dV]: 1.65e-04 ] + quench: [md: 0/100 scf: 5/100 step time: 0.44 scf time: 14.02 secs RMS[dV]: 1.79e-04 ] -average potential = -3.27e-16 +average potential = 2.16e-16 Diagonalization using lapack for step=6 count=56 @@ -1341,20 +1347,20 @@ Diagonalization using lapack for step=6 count=59 Diagonalization using lapack for step=6 count=60 -FERMI ENERGY = 5.95367437 eV -@@ EIGENVALUE SUM = 0.204857 Ha +FERMI ENERGY = 5.95334610 eV +@@ EIGENVALUE SUM = 0.204819 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.209553 Ha -@@ VXC = -10.465777 Ha -@@ EXC = -7.981015 Ha +@@ ELECTROSTATIC = -2.209353 Ha +@@ VXC = -10.465674 Ha +@@ EXC = -7.980945 Ha @@ FOCK = -1.747008 Ha -@@ TOTAL ENERGY = -31.572444 Ha -@@ estimated error = 1.01e-06 Ha +@@ TOTAL ENERGY = -31.572314 Ha +@@ estimated error = 1.16e-06 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 6/100 step time: 0.26 scf time: 10.70 secs RMS[dV]: 9.12e-05 ] + quench: [md: 0/100 scf: 6/100 step time: 0.44 scf time: 14.45 secs RMS[dV]: 1.00e-04 ] -average potential = -1.32e-16 +average potential = 2.88e-17 Diagonalization using lapack for step=7 count=61 @@ -1371,20 +1377,20 @@ Diagonalization using lapack for step=7 count=64 Diagonalization using lapack for step=7 count=65 -FERMI ENERGY = 5.95405687 eV -@@ EIGENVALUE SUM = 0.205208 Ha +FERMI ENERGY = 5.95382484 eV +@@ EIGENVALUE SUM = 0.205239 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.209990 Ha -@@ VXC = -10.466024 Ha -@@ EXC = -7.981179 Ha +@@ ELECTROSTATIC = -2.209874 Ha +@@ VXC = -10.465966 Ha +@@ EXC = -7.981140 Ha @@ FOCK = -1.747008 Ha -@@ TOTAL ENERGY = -31.572447 Ha -@@ estimated error = 3.03e-07 Ha +@@ TOTAL ENERGY = -31.572319 Ha +@@ estimated error = 3.59e-07 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 7/100 step time: 0.26 scf time: 10.96 secs RMS[dV]: 5.02e-05 ] + quench: [md: 0/100 scf: 7/100 step time: 0.45 scf time: 14.90 secs RMS[dV]: 5.60e-05 ] -average potential = 1.57e-16 +average potential = -1.40e-16 Diagonalization using lapack for step=8 count=66 @@ -1401,20 +1407,20 @@ Diagonalization using lapack for step=8 count=69 Diagonalization using lapack for step=8 count=70 -FERMI ENERGY = 5.95426119 eV -@@ EIGENVALUE SUM = 0.205397 Ha +FERMI ENERGY = 5.95406259 eV +@@ EIGENVALUE SUM = 0.205468 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.210225 Ha -@@ VXC = -10.466157 Ha -@@ EXC = -7.981268 Ha +@@ ELECTROSTATIC = -2.210159 Ha +@@ VXC = -10.466126 Ha +@@ EXC = -7.981247 Ha @@ FOCK = -1.747008 Ha -@@ TOTAL ENERGY = -31.572448 Ha -@@ estimated error = 9.05e-08 Ha +@@ TOTAL ENERGY = -31.572321 Ha +@@ estimated error = 1.10e-07 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 8/100 step time: 0.29 scf time: 11.25 secs RMS[dV]: 2.76e-05 ] + quench: [md: 0/100 scf: 8/100 step time: 0.44 scf time: 15.34 secs RMS[dV]: 3.12e-05 ] -average potential = 3.01e-17 +average potential = -2.16e-16 Diagonalization using lapack for step=9 count=71 @@ -1431,20 +1437,20 @@ Diagonalization using lapack for step=9 count=74 Diagonalization using lapack for step=9 count=75 -FERMI ENERGY = 5.95437135 eV -@@ EIGENVALUE SUM = 0.205499 Ha +FERMI ENERGY = 5.95418457 eV +@@ EIGENVALUE SUM = 0.205595 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.210352 Ha -@@ VXC = -10.466230 Ha -@@ EXC = -7.981316 Ha +@@ ELECTROSTATIC = -2.210317 Ha +@@ VXC = -10.466215 Ha +@@ EXC = -7.981306 Ha @@ FOCK = -1.747008 Ha -@@ TOTAL ENERGY = -31.572449 Ha -@@ estimated error = 2.71e-08 Ha +@@ TOTAL ENERGY = -31.572323 Ha +@@ estimated error = 3.40e-08 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 9/100 step time: 0.26 scf time: 11.51 secs RMS[dV]: 1.52e-05 ] + quench: [md: 0/100 scf: 9/100 step time: 0.44 scf time: 15.78 secs RMS[dV]: 1.75e-05 ] -average potential = -8.47e-17 +average potential = -3.31e-16 Diagonalization using lapack for step=10 count=76 @@ -1461,136 +1467,136 @@ Diagonalization using lapack for step=10 count=79 Diagonalization using lapack for step=10 count=80 -FERMI ENERGY = 5.95443148 eV -@@ EIGENVALUE SUM = 0.205554 Ha +FERMI ENERGY = 5.95425442 eV +@@ EIGENVALUE SUM = 0.205665 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.210421 Ha -@@ VXC = -10.466269 Ha -@@ EXC = -7.981342 Ha +@@ ELECTROSTATIC = -2.210405 Ha +@@ VXC = -10.466265 Ha +@@ EXC = -7.981339 Ha @@ FOCK = -1.747008 Ha -@@ TOTAL ENERGY = -31.572449 Ha -@@ estimated error = 8.15e-09 Ha +@@ TOTAL ENERGY = -31.572323 Ha +@@ estimated error = 1.06e-08 Ha Charge density mixing: Linear with a constant of 0.50 WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.3 Mb -WriteData: writing took 0.0 seconds, writing speed 1624.411 Mbps +WriteData: total size of each of the 8 files = 3.5 Mb +WriteData: writing took 0.0 seconds, writing speed 615.146 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 10 0] -8.0850 [2.000] -3.0333 [2.000] -3.0333 [2.000] -3.0333 [2.000] -3.0331 [2.000] -[kpt 0 10 1] -3.0329 [2.000] -3.0329 [2.000] 2.7351 [2.000] 2.7351 [2.000] 2.7351 [2.000] -[kpt 0 10 2] 2.7352 [2.000] 2.7352 [2.000] 2.7352 [2.000] 5.9544 [2.000] 5.9544 [2.000] -[kpt 0 10 3] 5.9544 [2.000] 7.1926 [0.000] 7.1926 [0.000] 7.1926 [0.000] 7.1926 [0.000] -[kpt 0 10 4] 7.1926 [0.000] 9.2543 [0.000] 9.2543 [0.000] 9.2543 [0.000] +[kpt 0 10 0] -8.0831 [2.000] -3.0339 [2.000] -3.0336 [2.000] -3.0335 [2.000] -3.0332 [2.000] +[kpt 0 10 1] -3.0332 [2.000] -3.0330 [2.000] 2.7332 [2.000] 2.7349 [2.000] 2.7351 [2.000] +[kpt 0 10 2] 2.7354 [2.000] 2.7354 [2.000] 2.7372 [2.000] 5.9538 [2.000] 5.9542 [2.000] +[kpt 0 10 3] 5.9543 [2.000] 7.1909 [0.000] 7.1911 [0.000] 7.1911 [0.000] 7.1919 [0.000] +[kpt 0 10 4] 7.1920 [0.000] 9.2535 [0.000] 9.2539 [0.000] 9.2541 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 10 0] -7.7484 [2.000] -5.1493 [2.000] -2.9434 [2.000] -2.9434 [2.000] -2.9431 [2.000] -[kpt 1 10 1] -2.9430 [2.000] -0.5553 [2.000] 2.1430 [2.000] 2.1431 [2.000] 2.1432 [2.000] -[kpt 1 10 2] 2.1432 [2.000] 3.0224 [2.000] 3.0224 [2.000] 4.5606 [2.000] 5.0864 [2.000] -[kpt 1 10 3] 5.0864 [2.000] 7.0940 [0.000] 8.5520 [0.000] 8.5521 [0.000] 8.5521 [0.000] -[kpt 1 10 4] 8.5522 [0.000] 8.6431 [0.000] 10.4865 [0.000] 10.4865 [0.000] +[kpt 1 10 0] -7.7466 [2.000] -5.1494 [2.000] -2.9441 [2.000] -2.9440 [2.000] -2.9433 [2.000] +[kpt 1 10 1] -2.9430 [2.000] -0.5555 [2.000] 2.1411 [2.000] 2.1417 [2.000] 2.1446 [2.000] +[kpt 1 10 2] 2.1452 [2.000] 3.0223 [2.000] 3.0229 [2.000] 4.5603 [2.000] 5.0857 [2.000] +[kpt 1 10 3] 5.0861 [2.000] 7.0930 [0.000] 8.5507 [0.000] 8.5508 [0.000] 8.5518 [0.000] +[kpt 1 10 4] 8.5519 [0.000] 8.6426 [0.000] 10.4858 [0.000] 10.4861 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 10 0] -6.7544 [2.000] -6.7517 [2.000] -2.8442 [2.000] -2.8442 [2.000] -2.8439 [2.000] -[kpt 2 10 1] -2.8438 [2.000] 1.6665 [2.000] 1.6666 [2.000] 1.6666 [2.000] 1.6666 [2.000] -[kpt 2 10 2] 2.0670 [2.000] 2.0717 [2.000] 3.8537 [2.000] 3.8537 [2.000] 3.8573 [2.000] -[kpt 2 10 3] 3.8574 [2.000] 7.6664 [0.000] 7.6673 [0.000] 9.8543 [0.000] 9.8578 [0.000] -[kpt 2 10 4] 11.0038 [0.000] 11.0038 [0.000] 11.0039 [0.000] 11.0039 [0.000] +[kpt 2 10 0] -6.7526 [2.000] -6.7516 [2.000] -2.8455 [2.000] -2.8453 [2.000] -2.8443 [2.000] +[kpt 2 10 1] -2.8443 [2.000] 1.6662 [2.000] 1.6663 [2.000] 1.6711 [2.000] 1.6719 [2.000] +[kpt 2 10 2] 2.0676 [2.000] 2.0713 [2.000] 3.8537 [2.000] 3.8548 [2.000] 3.8565 [2.000] +[kpt 2 10 3] 3.8573 [2.000] 7.6658 [0.000] 7.6665 [0.000] 9.8538 [0.000] 9.8561 [0.000] +[kpt 2 10 4] 11.9635 [0.000] 11.9745 [0.000] 11.9977 [0.000] 11.9991 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 10 0] -7.4195 [2.000] -4.9104 [2.000] -4.9104 [2.000] -3.5417 [2.000] -2.3243 [2.000] -[kpt 3 10 1] -0.8199 [2.000] -0.8199 [2.000] 1.1604 [2.000] 2.2180 [2.000] 2.2181 [2.000] -[kpt 3 10 2] 2.8839 [2.000] 2.8839 [2.000] 3.0198 [2.000] 3.2264 [2.000] 4.2007 [2.000] -[kpt 3 10 3] 5.6318 [2.000] 7.7413 [0.000] 8.5308 [0.000] 8.5308 [0.000] 9.2960 [0.000] -[kpt 3 10 4] 9.2961 [0.000] 9.8809 [0.000] 9.8911 [0.000] 10.0637 [0.000] +[kpt 3 10 0] -7.4180 [2.000] -4.9099 [2.000] -4.9099 [2.000] -3.5432 [2.000] -2.3245 [2.000] +[kpt 3 10 1] -0.8207 [2.000] -0.8206 [2.000] 1.1635 [2.000] 2.2165 [2.000] 2.2166 [2.000] +[kpt 3 10 2] 2.8858 [2.000] 2.8859 [2.000] 3.0193 [2.000] 3.2247 [2.000] 4.2005 [2.000] +[kpt 3 10 3] 5.6305 [2.000] 7.7414 [0.000] 8.5296 [0.000] 8.5297 [0.000] 9.2949 [0.000] +[kpt 3 10 4] 9.2951 [0.000] 9.8807 [0.000] 9.8924 [0.000] 10.0635 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 10 0] -6.4524 [2.000] -6.4497 [2.000] -4.2811 [2.000] -4.2793 [2.000] -1.5402 [2.000] -[kpt 4 10 1] -1.5387 [2.000] 1.1581 [2.000] 1.1593 [2.000] 1.2482 [2.000] 1.2484 [2.000] -[kpt 4 10 2] 2.9713 [2.000] 2.9740 [2.000] 3.0883 [2.000] 3.0893 [2.000] 4.3846 [2.000] -[kpt 4 10 3] 4.3925 [2.000] 9.0914 [0.000] 9.0926 [0.000] 9.5454 [0.000] 9.5458 [0.000] -[kpt 4 10 4] 10.8283 [0.000] 10.8306 [0.000] 11.3813 [0.000] 11.3820 [0.000] +[kpt 4 10 0] -6.4511 [2.000] -6.4491 [2.000] -4.2810 [2.000] -4.2803 [2.000] -1.5405 [2.000] +[kpt 4 10 1] -1.5396 [2.000] 1.1585 [2.000] 1.1590 [2.000] 1.2470 [2.000] 1.2502 [2.000] +[kpt 4 10 2] 2.9699 [2.000] 2.9746 [2.000] 3.0868 [2.000] 3.0918 [2.000] 4.3873 [2.000] +[kpt 4 10 3] 4.3902 [2.000] 9.0904 [0.000] 9.0923 [0.000] 9.5436 [0.000] 9.5454 [0.000] +[kpt 4 10 4] 10.8290 [0.000] 10.8351 [0.000] 11.3808 [0.000] 11.3814 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -[kpt 5 10 0] -5.5835 [2.000] -5.5807 [2.000] -5.5806 [2.000] -5.5783 [2.000] -0.2443 [2.000] -[kpt 5 10 1] -0.2435 [2.000] -0.2433 [2.000] -0.2427 [2.000] 1.7959 [2.000] 1.7992 [2.000] -[kpt 5 10 2] 1.7993 [2.000] 1.8008 [2.000] 4.4725 [2.000] 4.4762 [2.000] 4.4762 [2.000] -[kpt 5 10 3] 4.4794 [2.000] 9.1417 [0.000] 9.1439 [0.000] 9.1439 [0.000] 9.1458 [0.000] -[kpt 5 10 4] 11.7302 [0.000] 11.7307 [0.000] 11.7308 [0.000] 11.7315 [0.000] +[kpt 5 10 0] -5.5826 [2.000] -5.5798 [2.000] -5.5798 [2.000] -5.5797 [2.000] -0.2449 [2.000] +[kpt 5 10 1] -0.2433 [2.000] -0.2433 [2.000] -0.2430 [2.000] 1.7974 [2.000] 1.7974 [2.000] +[kpt 5 10 2] 1.7999 [2.000] 1.8032 [2.000] 4.4718 [2.000] 4.4772 [2.000] 4.4778 [2.000] +[kpt 5 10 3] 4.4779 [2.000] 9.1422 [0.000] 9.1422 [0.000] 9.1429 [0.000] 9.1465 [0.000] +[kpt 5 10 4] 11.7300 [0.000] 11.7300 [0.000] 11.7301 [0.000] 11.7313 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 -[kpt 6 10 0] -7.1014 [2.000] -4.7627 [2.000] -4.7627 [2.000] -4.7627 [2.000] -1.3077 [2.000] -[kpt 6 10 1] -1.3077 [2.000] -1.3072 [2.000] 1.5914 [2.000] 2.0400 [2.000] 2.0400 [2.000] -[kpt 6 10 2] 2.0410 [2.000] 3.4805 [2.000] 3.4805 [2.000] 3.4805 [2.000] 5.1217 [2.000] -[kpt 6 10 3] 5.1217 [2.000] 8.0891 [0.000] 8.0891 [0.000] 8.0893 [0.000] 8.7813 [0.000] -[kpt 6 10 4] 10.2707 [0.000] 10.2707 [0.000] 11.2491 [0.000] 11.2491 [0.000] +[kpt 6 10 0] -7.0998 [2.000] -4.7634 [2.000] -4.7623 [2.000] -4.7622 [2.000] -1.3090 [2.000] +[kpt 6 10 1] -1.3087 [2.000] -1.3086 [2.000] 1.5917 [2.000] 2.0407 [2.000] 2.0424 [2.000] +[kpt 6 10 2] 2.0426 [2.000] 3.4789 [2.000] 3.4809 [2.000] 3.4811 [2.000] 5.1200 [2.000] +[kpt 6 10 3] 5.1217 [2.000] 8.0877 [0.000] 8.0878 [0.000] 8.0891 [0.000] 8.7810 [0.000] +[kpt 6 10 4] 10.2703 [0.000] 10.2704 [0.000] 11.2485 [0.000] 11.2490 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 -[kpt 7 10 0] -6.1763 [2.000] -6.1736 [2.000] -4.5835 [2.000] -4.5835 [2.000] -1.7783 [2.000] -[kpt 7 10 1] -1.7782 [2.000] 0.0010 [2.000] 0.0010 [2.000] 2.1372 [2.000] 2.1373 [2.000] -[kpt 7 10 2] 3.5576 [2.000] 3.5576 [2.000] 3.9699 [2.000] 3.9733 [2.000] 4.1882 [2.000] -[kpt 7 10 3] 4.1925 [2.000] 8.9050 [0.000] 8.9060 [0.000] 9.7967 [0.000] 9.7968 [0.000] -[kpt 7 10 4] 9.8372 [0.000] 9.8373 [0.000] 10.4689 [0.000] 10.4693 [0.000] +[kpt 7 10 0] -6.1751 [2.000] -6.1730 [2.000] -4.5848 [2.000] -4.5832 [2.000] -1.7795 [2.000] +[kpt 7 10 1] -1.7775 [2.000] 0.0001 [2.000] 0.0016 [2.000] 2.1370 [2.000] 2.1386 [2.000] +[kpt 7 10 2] 3.5569 [2.000] 3.5589 [2.000] 3.9707 [2.000] 3.9721 [2.000] 4.1893 [2.000] +[kpt 7 10 3] 4.1921 [2.000] 8.9045 [0.000] 8.9049 [0.000] 9.7961 [0.000] 9.7963 [0.000] +[kpt 7 10 4] 9.8351 [0.000] 9.8379 [0.000] 10.4682 [0.000] 10.4686 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 -[kpt 8 10 0] -5.4290 [2.000] -5.4265 [2.000] -5.4265 [2.000] -5.4244 [2.000] -1.2869 [2.000] -[kpt 8 10 1] -1.2867 [2.000] -1.2866 [2.000] -1.2866 [2.000] 3.2502 [2.000] 3.2546 [2.000] -[kpt 8 10 2] 3.2547 [2.000] 3.2574 [2.000] 4.5396 [2.000] 4.5417 [2.000] 4.5418 [2.000] -[kpt 8 10 3] 4.5432 [2.000] 9.0873 [0.000] 9.0894 [0.000] 9.0894 [0.000] 9.0934 [0.000] -[kpt 8 10 4] 10.6526 [0.000] 10.6527 [0.000] 10.6530 [0.000] 10.6530 [0.000] +[kpt 8 10 0] -5.4284 [2.000] -5.4260 [2.000] -5.4256 [2.000] -5.4255 [2.000] -1.2876 [2.000] +[kpt 8 10 1] -1.2876 [2.000] -1.2854 [2.000] -1.2852 [2.000] 3.2534 [2.000] 3.2538 [2.000] +[kpt 8 10 2] 3.2538 [2.000] 3.2585 [2.000] 4.5386 [2.000] 4.5415 [2.000] 4.5429 [2.000] +[kpt 8 10 3] 4.5430 [2.000] 9.0877 [0.000] 9.0878 [0.000] 9.0882 [0.000] 9.0925 [0.000] +[kpt 8 10 4] 10.6514 [0.000] 10.6517 [0.000] 10.6526 [0.000] 10.6527 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 -[kpt 9 10 0] -5.2395 [2.000] -5.2395 [2.000] -5.2395 [2.000] -5.2395 [2.000] -1.9821 [2.000] -[kpt 9 10 1] -1.9819 [2.000] -1.9818 [2.000] -1.9818 [2.000] 4.6114 [2.000] 4.6114 [2.000] -[kpt 9 10 2] 4.6114 [2.000] 4.6114 [2.000] 4.6115 [2.000] 4.6116 [2.000] 4.6117 [2.000] -[kpt 9 10 3] 4.6117 [2.000] 8.2557 [0.000] 8.2560 [0.000] 8.2560 [0.000] 8.2561 [0.000] -[kpt 9 10 4] 10.0590 [0.000] 10.0590 [0.000] 10.0590 [0.000] 10.0598 [0.000] +[kpt 9 10 0] -5.2408 [2.000] -5.2408 [2.000] -5.2390 [2.000] -5.2389 [2.000] -1.9825 [2.000] +[kpt 9 10 1] -1.9824 [2.000] -1.9802 [2.000] -1.9799 [2.000] 4.6101 [2.000] 4.6102 [2.000] +[kpt 9 10 2] 4.6113 [2.000] 4.6114 [2.000] 4.6116 [2.000] 4.6117 [2.000] 4.6126 [2.000] +[kpt 9 10 3] 4.6126 [2.000] 8.2552 [0.000] 8.2552 [0.000] 8.2552 [0.000] 8.2555 [0.000] +[kpt 9 10 4] 10.0586 [0.000] 10.0587 [0.000] 10.0587 [0.000] 10.0593 [0.000] Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 10/100 step time: 0.26 scf time: 11.78 secs RMS[dV]: 8.45e-06 ] + quench: [md: 0/100 scf: 10/100 step time: 0.45 scf time: 16.25 secs RMS[dV]: 9.83e-06 ] -average potential = 1.35e-16 +average potential = 7.69e-16 Diagonalization using lapack for step=11 count=81 @@ -1607,2102 +1613,2274 @@ Diagonalization using lapack for step=11 count=84 Diagonalization using lapack for step=11 count=85 -FERMI ENERGY = 5.95446437 eV -@@ EIGENVALUE SUM = 0.205584 Ha +FERMI ENERGY = 5.95431927 eV +@@ EIGENVALUE SUM = 0.205705 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.210460 Ha -@@ VXC = -10.466292 Ha -@@ EXC = -7.981357 Ha +@@ ELECTROSTATIC = -2.210455 Ha +@@ VXC = -10.466293 Ha +@@ EXC = -7.981358 Ha @@ FOCK = -1.747008 Ha -@@ TOTAL ENERGY = -31.572451 Ha -@@ estimated error = 2.48e-09 Ha +@@ TOTAL ENERGY = -31.572324 Ha +@@ estimated error = 3.33e-09 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 11/100 step time: 0.27 scf time: 12.05 secs RMS[dV]: 4.71e-06 ] + quench: [md: 0/100 scf: 11/100 step time: 0.45 scf time: 16.70 secs RMS[dV]: 5.57e-06 ] - Finished EXX inner loop in 12 scf steps, exx step time = 8.83, vexx_rms = 2.19e-04, total energy = -31.572451 Ha +average potential = 1.17e-16 -Diagonalization using lapack for step=0 count=86 +Diagonalization using lapack for step=12 count=86 -Diagonalization using lapack for step=0 count=87 +Diagonalization using lapack for step=12 count=87 -Diagonalization using lapack for step=0 count=88 +Diagonalization using lapack for step=12 count=88 -Diagonalization using lapack for step=0 count=89 +Diagonalization using lapack for step=12 count=89 -Diagonalization using lapack for step=0 count=90 +Diagonalization using lapack for step=12 count=90 -FERMI ENERGY = 5.91433358 eV -@@ EIGENVALUE SUM = 0.187292 Ha +FERMI ENERGY = 5.95434094 eV +@@ EIGENVALUE SUM = 0.205726 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.210481 Ha -@@ VXC = -10.466304 Ha -@@ EXC = -7.981365 Ha -@@ FOCK = -1.756591 Ha -@@ TOTAL ENERGY = -31.581178 Ha +@@ ELECTROSTATIC = -2.210484 Ha +@@ VXC = -10.466309 Ha +@@ EXC = -7.981369 Ha +@@ FOCK = -1.747008 Ha +@@ TOTAL ENERGY = -31.572326 Ha +@@ estimated error = 1.07e-09 Ha +Charge density mixing: Linear with a constant of 0.50 + quench: [md: 0/100 scf: 12/100 step time: 0.45 scf time: 17.15 secs RMS[dV]: 3.18e-06 ] + + + Finished EXX inner loop in 13 scf steps, exx step time = 11.54, vexx_rms = 2.19e-04, total energy = -31.572326 Ha + +Diagonalization using lapack for step=0 count=91 + + +Diagonalization using lapack for step=0 count=92 + + +Diagonalization using lapack for step=0 count=93 + + +Diagonalization using lapack for step=0 count=94 + + +Diagonalization using lapack for step=0 count=95 + + +FERMI ENERGY = 5.91425508 eV +@@ EIGENVALUE SUM = 0.187364 Ha +@@ ION_ION = -33.799517 Ha +@@ ELECTROSTATIC = -2.210500 Ha +@@ VXC = -10.466318 Ha +@@ EXC = -7.981375 Ha +@@ FOCK = -1.756693 Ha +@@ TOTAL ENERGY = -31.581017 Ha @@ estimated error = **************** Charge density mixing: Linear with a constant of 0.50 WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.3 Mb -WriteData: writing took 0.0 seconds, writing speed 1946.436 Mbps +WriteData: total size of each of the 8 files = 3.5 Mb +WriteData: writing took 0.0 seconds, writing speed 788.832 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 0 0] -8.0840 [2.000] -3.0451 [2.000] -3.0450 [2.000] -3.0450 [2.000] -3.0450 [2.000] -[kpt 0 0 1] -3.0450 [2.000] -3.0450 [2.000] 2.7146 [2.000] 2.7146 [2.000] 2.7147 [2.000] -[kpt 0 0 2] 2.7147 [2.000] 2.7147 [2.000] 2.7147 [2.000] 5.9143 [2.000] 5.9143 [2.000] -[kpt 0 0 3] 5.9143 [2.000] 7.2138 [0.000] 7.2138 [0.000] 7.2138 [0.000] 7.2138 [0.000] -[kpt 0 0 4] 7.2139 [0.000] 9.2682 [0.000] 9.2682 [0.000] 9.2682 [0.000] +[kpt 0 0 0] -8.0837 [2.000] -3.0451 [2.000] -3.0451 [2.000] -3.0450 [2.000] -3.0450 [2.000] +[kpt 0 0 1] -3.0450 [2.000] -3.0450 [2.000] 2.7144 [2.000] 2.7146 [2.000] 2.7147 [2.000] +[kpt 0 0 2] 2.7148 [2.000] 2.7148 [2.000] 2.7150 [2.000] 5.9142 [2.000] 5.9142 [2.000] +[kpt 0 0 3] 5.9143 [2.000] 7.2136 [0.000] 7.2136 [0.000] 7.2136 [0.000] 7.2137 [0.000] +[kpt 0 0 4] 7.2137 [0.000] 9.2681 [0.000] 9.2681 [0.000] 9.2682 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 0 0] -7.7481 [2.000] -5.1568 [2.000] -2.9559 [2.000] -2.9559 [2.000] -2.9558 [2.000] -[kpt 1 0 1] -2.9558 [2.000] -0.5721 [2.000] 2.1286 [2.000] 2.1286 [2.000] 2.1286 [2.000] -[kpt 1 0 2] 2.1286 [2.000] 3.0014 [2.000] 3.0014 [2.000] 4.5262 [2.000] 5.0551 [2.000] -[kpt 1 0 3] 5.0551 [2.000] 7.1152 [0.000] 8.5641 [0.000] 8.5641 [0.000] 8.5641 [0.000] -[kpt 1 0 4] 8.5641 [0.000] 8.6597 [0.000] 10.4901 [0.000] 10.4901 [0.000] +[kpt 1 0 0] -7.7478 [2.000] -5.1568 [2.000] -2.9560 [2.000] -2.9559 [2.000] -2.9559 [2.000] +[kpt 1 0 1] -2.9558 [2.000] -0.5721 [2.000] 2.1283 [2.000] 2.1284 [2.000] 2.1289 [2.000] +[kpt 1 0 2] 2.1290 [2.000] 3.0014 [2.000] 3.0015 [2.000] 4.5260 [2.000] 5.0550 [2.000] +[kpt 1 0 3] 5.0551 [2.000] 7.1150 [0.000] 8.5637 [0.000] 8.5638 [0.000] 8.5639 [0.000] +[kpt 1 0 4] 8.5640 [0.000] 8.6596 [0.000] 10.4899 [0.000] 10.4900 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 0 0] -6.7560 [2.000] -6.7556 [2.000] -2.8582 [2.000] -2.8582 [2.000] -2.8582 [2.000] -[kpt 2 0 1] -2.8582 [2.000] 1.6576 [2.000] 1.6576 [2.000] 1.6576 [2.000] 1.6577 [2.000] -[kpt 2 0 2] 2.0468 [2.000] 2.0474 [2.000] 3.8306 [2.000] 3.8306 [2.000] 3.8311 [2.000] -[kpt 2 0 3] 3.8311 [2.000] 7.6864 [0.000] 7.6866 [0.000] 9.8712 [0.000] 9.8714 [0.000] -[kpt 2 0 4] 11.0025 [0.000] 11.0025 [0.000] 11.0025 [0.000] 11.0025 [0.000] +[kpt 2 0 0] -6.7556 [2.000] -6.7556 [2.000] -2.8584 [2.000] -2.8583 [2.000] -2.8582 [2.000] +[kpt 2 0 1] -2.8581 [2.000] 1.6576 [2.000] 1.6576 [2.000] 1.6584 [2.000] 1.6585 [2.000] +[kpt 2 0 2] 2.0468 [2.000] 2.0473 [2.000] 3.8306 [2.000] 3.8308 [2.000] 3.8311 [2.000] +[kpt 2 0 3] 3.8312 [2.000] 7.6863 [0.000] 7.6864 [0.000] 9.8709 [0.000] 9.8710 [0.000] +[kpt 2 0 4] 11.9480 [0.000] 11.9617 [0.000] 12.0050 [0.000] 12.0103 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 0 0] -7.4196 [2.000] -4.9185 [2.000] -4.9185 [2.000] -3.5548 [2.000] -2.3364 [2.000] -[kpt 3 0 1] -0.8358 [2.000] -0.8358 [2.000] 1.1524 [2.000] 2.2040 [2.000] 2.2040 [2.000] -[kpt 3 0 2] 2.8670 [2.000] 2.8671 [2.000] 2.9949 [2.000] 3.2049 [2.000] 4.1780 [2.000] -[kpt 3 0 3] 5.5940 [2.000] 7.7605 [0.000] 8.5418 [0.000] 8.5418 [0.000] 9.3067 [0.000] -[kpt 3 0 4] 9.3067 [0.000] 9.8931 [0.000] 9.9045 [0.000] 10.0641 [0.000] +[kpt 3 0 0] -7.4193 [2.000] -4.9183 [2.000] -4.9183 [2.000] -3.5550 [2.000] -2.3364 [2.000] +[kpt 3 0 1] -0.8360 [2.000] -0.8359 [2.000] 1.1530 [2.000] 2.2039 [2.000] 2.2039 [2.000] +[kpt 3 0 2] 2.8675 [2.000] 2.8675 [2.000] 2.9950 [2.000] 3.2047 [2.000] 4.1779 [2.000] +[kpt 3 0 3] 5.5937 [2.000] 7.7603 [0.000] 8.5414 [0.000] 8.5414 [0.000] 9.3065 [0.000] +[kpt 3 0 4] 9.3066 [0.000] 9.8931 [0.000] 9.9045 [0.000] 10.0641 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 0 0] -6.4542 [2.000] -6.4538 [2.000] -4.2912 [2.000] -4.2907 [2.000] -1.5536 [2.000] -[kpt 4 0 1] -1.5533 [2.000] 1.1400 [2.000] 1.1401 [2.000] 1.2418 [2.000] 1.2419 [2.000] -[kpt 4 0 2] 2.9558 [2.000] 2.9561 [2.000] 3.0713 [2.000] 3.0713 [2.000] 4.3609 [2.000] -[kpt 4 0 3] 4.3619 [2.000] 9.1009 [0.000] 9.1012 [0.000] 9.5535 [0.000] 9.5538 [0.000] -[kpt 4 0 4] 10.8388 [0.000] 10.8455 [0.000] 11.3827 [0.000] 11.3831 [0.000] +[kpt 4 0 0] -6.4539 [2.000] -6.4536 [2.000] -4.2910 [2.000] -4.2909 [2.000] -1.5535 [2.000] +[kpt 4 0 1] -1.5535 [2.000] 1.1398 [2.000] 1.1403 [2.000] 1.2417 [2.000] 1.2423 [2.000] +[kpt 4 0 2] 2.9558 [2.000] 2.9562 [2.000] 3.0710 [2.000] 3.0720 [2.000] 4.3614 [2.000] +[kpt 4 0 3] 4.3615 [2.000] 9.1008 [0.000] 9.1009 [0.000] 9.5534 [0.000] 9.5536 [0.000] +[kpt 4 0 4] 10.8405 [0.000] 10.8493 [0.000] 11.3826 [0.000] 11.3828 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -[kpt 5 0 0] -5.5881 [2.000] -5.5877 [2.000] -5.5877 [2.000] -5.5871 [2.000] -0.2596 [2.000] -[kpt 5 0 1] -0.2593 [2.000] -0.2593 [2.000] -0.2592 [2.000] 1.7884 [2.000] 1.7886 [2.000] -[kpt 5 0 2] 1.7886 [2.000] 1.7887 [2.000] 4.4460 [2.000] 4.4463 [2.000] 4.4463 [2.000] -[kpt 5 0 3] 4.4468 [2.000] 9.1600 [0.000] 9.1602 [0.000] 9.1602 [0.000] 9.1603 [0.000] -[kpt 5 0 4] 11.7412 [0.000] 11.7413 [0.000] 11.7413 [0.000] 11.7414 [0.000] +[kpt 5 0 0] -5.5878 [2.000] -5.5875 [2.000] -5.5875 [2.000] -5.5875 [2.000] -0.2597 [2.000] +[kpt 5 0 1] -0.2594 [2.000] -0.2593 [2.000] -0.2592 [2.000] 1.7886 [2.000] 1.7886 [2.000] +[kpt 5 0 2] 1.7887 [2.000] 1.7890 [2.000] 4.4459 [2.000] 4.4465 [2.000] 4.4466 [2.000] +[kpt 5 0 3] 4.4466 [2.000] 9.1600 [0.000] 9.1601 [0.000] 9.1601 [0.000] 9.1601 [0.000] +[kpt 5 0 4] 11.7411 [0.000] 11.7412 [0.000] 11.7412 [0.000] 11.7412 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 -[kpt 6 0 0] -7.1024 [2.000] -4.7721 [2.000] -4.7721 [2.000] -4.7721 [2.000] -1.3209 [2.000] -[kpt 6 0 1] -1.3209 [2.000] -1.3209 [2.000] 1.5735 [2.000] 2.0286 [2.000] 2.0287 [2.000] -[kpt 6 0 2] 2.0288 [2.000] 3.4581 [2.000] 3.4581 [2.000] 3.4581 [2.000] 5.0882 [2.000] -[kpt 6 0 3] 5.0882 [2.000] 8.1068 [0.000] 8.1068 [0.000] 8.1068 [0.000] 8.7996 [0.000] -[kpt 6 0 4] 10.2797 [0.000] 10.2797 [0.000] 11.2506 [0.000] 11.2506 [0.000] +[kpt 6 0 0] -7.1021 [2.000] -4.7722 [2.000] -4.7719 [2.000] -4.7719 [2.000] -1.3213 [2.000] +[kpt 6 0 1] -1.3212 [2.000] -1.3210 [2.000] 1.5736 [2.000] 2.0289 [2.000] 2.0290 [2.000] +[kpt 6 0 2] 2.0292 [2.000] 3.4579 [2.000] 3.4582 [2.000] 3.4582 [2.000] 5.0878 [2.000] +[kpt 6 0 3] 5.0882 [2.000] 8.1065 [0.000] 8.1065 [0.000] 8.1066 [0.000] 8.7995 [0.000] +[kpt 6 0 4] 10.2795 [0.000] 10.2796 [0.000] 11.2503 [0.000] 11.2506 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 -[kpt 7 0 0] -6.1792 [2.000] -6.1788 [2.000] -4.5946 [2.000] -4.5946 [2.000] -1.7875 [2.000] -[kpt 7 0 1] -1.7874 [2.000] -0.0123 [2.000] -0.0121 [2.000] 2.1248 [2.000] 2.1248 [2.000] -[kpt 7 0 2] 3.5366 [2.000] 3.5367 [2.000] 3.9475 [2.000] 3.9480 [2.000] 4.1642 [2.000] -[kpt 7 0 3] 4.1647 [2.000] 8.9182 [0.000] 8.9183 [0.000] 9.8040 [0.000] 9.8040 [0.000] -[kpt 7 0 4] 9.8469 [0.000] 9.8470 [0.000] 10.4778 [0.000] 10.4785 [0.000] +[kpt 7 0 0] -6.1789 [2.000] -6.1786 [2.000] -4.5948 [2.000] -4.5945 [2.000] -1.7877 [2.000] +[kpt 7 0 1] -1.7872 [2.000] -0.0124 [2.000] -0.0120 [2.000] 2.1247 [2.000] 2.1251 [2.000] +[kpt 7 0 2] 3.5365 [2.000] 3.5371 [2.000] 3.9478 [2.000] 3.9478 [2.000] 4.1643 [2.000] +[kpt 7 0 3] 4.1647 [2.000] 8.9180 [0.000] 8.9181 [0.000] 9.8038 [0.000] 9.8040 [0.000] +[kpt 7 0 4] 9.8466 [0.000] 9.8469 [0.000] 10.4777 [0.000] 10.4779 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 -[kpt 8 0 0] -5.4345 [2.000] -5.4341 [2.000] -5.4341 [2.000] -5.4336 [2.000] -1.2947 [2.000] -[kpt 8 0 1] -1.2944 [2.000] -1.2944 [2.000] -1.2943 [2.000] 3.2353 [2.000] 3.2358 [2.000] -[kpt 8 0 2] 3.2358 [2.000] 3.2360 [2.000] 4.5120 [2.000] 4.5123 [2.000] 4.5123 [2.000] -[kpt 8 0 3] 4.5125 [2.000] 9.1038 [0.000] 9.1039 [0.000] 9.1039 [0.000] 9.1048 [0.000] -[kpt 8 0 4] 10.6614 [0.000] 10.6614 [0.000] 10.6615 [0.000] 10.6616 [0.000] +[kpt 8 0 0] -5.4342 [2.000] -5.4339 [2.000] -5.4338 [2.000] -5.4338 [2.000] -1.2946 [2.000] +[kpt 8 0 1] -1.2946 [2.000] -1.2941 [2.000] -1.2940 [2.000] 3.2356 [2.000] 3.2357 [2.000] +[kpt 8 0 2] 3.2359 [2.000] 3.2363 [2.000] 4.5117 [2.000] 4.5121 [2.000] 4.5127 [2.000] +[kpt 8 0 3] 4.5127 [2.000] 9.1037 [0.000] 9.1037 [0.000] 9.1038 [0.000] 9.1045 [0.000] +[kpt 8 0 4] 10.6613 [0.000] 10.6615 [0.000] 10.6615 [0.000] 10.6616 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 -[kpt 9 0 0] -5.2493 [2.000] -5.2492 [2.000] -5.2492 [2.000] -5.2491 [2.000] -1.9848 [2.000] -[kpt 9 0 1] -1.9845 [2.000] -1.9845 [2.000] -1.9845 [2.000] 4.5814 [2.000] 4.5814 [2.000] -[kpt 9 0 2] 4.5814 [2.000] 4.5815 [2.000] 4.5815 [2.000] 4.5815 [2.000] 4.5816 [2.000] -[kpt 9 0 3] 4.5817 [2.000] 8.2764 [0.000] 8.2765 [0.000] 8.2765 [0.000] 8.2766 [0.000] -[kpt 9 0 4] 10.0698 [0.000] 10.0699 [0.000] 10.0699 [0.000] 10.0700 [0.000] +[kpt 9 0 0] -5.2494 [2.000] -5.2492 [2.000] -5.2491 [2.000] -5.2491 [2.000] -1.9848 [2.000] +[kpt 9 0 1] -1.9847 [2.000] -1.9842 [2.000] -1.9841 [2.000] 4.5811 [2.000] 4.5811 [2.000] +[kpt 9 0 2] 4.5814 [2.000] 4.5815 [2.000] 4.5817 [2.000] 4.5818 [2.000] 4.5819 [2.000] +[kpt 9 0 3] 4.5819 [2.000] 8.2762 [0.000] 8.2763 [0.000] 8.2765 [0.000] 8.2766 [0.000] +[kpt 9 0 4] 10.0697 [0.000] 10.0698 [0.000] 10.0698 [0.000] 10.0699 [0.000] Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 0/100 step time: 0.26 scf time: 17.97 secs RMS[dV]: 1.29e-06 ] + quench: [md: 0/100 scf: 0/100 step time: 0.45 scf time: 23.32 secs RMS[dV]: 8.48e-07 ] -average potential = 3.31e-16 +average potential = 5.76e-17 -Diagonalization using lapack for step=1 count=91 +Diagonalization using lapack for step=1 count=96 -Diagonalization using lapack for step=1 count=92 +Diagonalization using lapack for step=1 count=97 -Diagonalization using lapack for step=1 count=93 +Diagonalization using lapack for step=1 count=98 -Diagonalization using lapack for step=1 count=94 +Diagonalization using lapack for step=1 count=99 -Diagonalization using lapack for step=1 count=95 +Diagonalization using lapack for step=1 count=100 -FERMI ENERGY = 5.91945325 eV -@@ EIGENVALUE SUM = 0.191469 Ha +FERMI ENERGY = 5.91911977 eV +@@ EIGENVALUE SUM = 0.191285 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.215973 Ha -@@ VXC = -10.469182 Ha -@@ EXC = -7.983300 Ha -@@ FOCK = -1.756591 Ha -@@ TOTAL ENERGY = -31.581549 Ha -@@ estimated error = 1.66e-05 Ha +@@ ELECTROSTATIC = -2.215718 Ha +@@ VXC = -10.469060 Ha +@@ EXC = -7.983216 Ha +@@ FOCK = -1.756693 Ha +@@ TOTAL ENERGY = -31.581413 Ha +@@ estimated error = 1.52e-05 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 1/100 step time: 0.27 scf time: 18.24 secs RMS[dV]: 4.19e-04 ] + quench: [md: 0/100 scf: 1/100 step time: 0.45 scf time: 23.77 secs RMS[dV]: 3.97e-04 ] -average potential = 1.73e-17 +average potential = -3.60e-16 -Diagonalization using lapack for step=2 count=96 +Diagonalization using lapack for step=2 count=101 -Diagonalization using lapack for step=2 count=97 +Diagonalization using lapack for step=2 count=102 -Diagonalization using lapack for step=2 count=98 +Diagonalization using lapack for step=2 count=103 -Diagonalization using lapack for step=2 count=99 +Diagonalization using lapack for step=2 count=104 -Diagonalization using lapack for step=2 count=100 +Diagonalization using lapack for step=2 count=105 -FERMI ENERGY = 5.92236270 eV -@@ EIGENVALUE SUM = 0.194092 Ha +FERMI ENERGY = 5.92202311 eV +@@ EIGENVALUE SUM = 0.193904 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.219319 Ha -@@ VXC = -10.470981 Ha -@@ EXC = -7.984498 Ha -@@ FOCK = -1.756591 Ha -@@ TOTAL ENERGY = -31.581671 Ha -@@ estimated error = 6.99e-06 Ha +@@ ELECTROSTATIC = -2.219044 Ha +@@ VXC = -10.470846 Ha +@@ EXC = -7.984406 Ha +@@ FOCK = -1.756693 Ha +@@ TOTAL ENERGY = -31.581524 Ha +@@ estimated error = 6.88e-06 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 2/100 step time: 0.26 scf time: 18.50 secs RMS[dV]: 2.55e-04 ] + quench: [md: 0/100 scf: 2/100 step time: 0.44 scf time: 24.20 secs RMS[dV]: 2.53e-04 ] -average potential = 1.58e-16 +average potential = 1.89e-16 -Diagonalization using lapack for step=3 count=101 +Diagonalization using lapack for step=3 count=106 -Diagonalization using lapack for step=3 count=102 +Diagonalization using lapack for step=3 count=107 -Diagonalization using lapack for step=3 count=103 +Diagonalization using lapack for step=3 count=108 -Diagonalization using lapack for step=3 count=104 +Diagonalization using lapack for step=3 count=109 -Diagonalization using lapack for step=3 count=105 +Diagonalization using lapack for step=3 count=110 -FERMI ENERGY = 5.92388443 eV -@@ EIGENVALUE SUM = 0.195484 Ha +FERMI ENERGY = 5.92362193 eV +@@ EIGENVALUE SUM = 0.195365 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.221085 Ha -@@ VXC = -10.471953 Ha -@@ EXC = -7.985141 Ha -@@ FOCK = -1.756591 Ha -@@ TOTAL ENERGY = -31.581716 Ha -@@ estimated error = 2.21e-06 Ha +@@ ELECTROSTATIC = -2.220887 Ha +@@ VXC = -10.471855 Ha +@@ EXC = -7.985075 Ha +@@ FOCK = -1.756693 Ha +@@ TOTAL ENERGY = -31.581566 Ha +@@ estimated error = 2.34e-06 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 3/100 step time: 0.26 scf time: 18.76 secs RMS[dV]: 1.38e-04 ] + quench: [md: 0/100 scf: 3/100 step time: 0.44 scf time: 24.65 secs RMS[dV]: 1.43e-04 ] -average potential = -1.63e-16 +average potential = 5.76e-17 -Diagonalization using lapack for step=4 count=106 +Diagonalization using lapack for step=4 count=111 -Diagonalization using lapack for step=4 count=107 +Diagonalization using lapack for step=4 count=112 -Diagonalization using lapack for step=4 count=108 +Diagonalization using lapack for step=4 count=113 -Diagonalization using lapack for step=4 count=109 +Diagonalization using lapack for step=4 count=114 -Diagonalization using lapack for step=4 count=110 +Diagonalization using lapack for step=4 count=115 -FERMI ENERGY = 5.92462808 eV -@@ EIGENVALUE SUM = 0.196169 Ha +FERMI ENERGY = 5.92443792 eV +@@ EIGENVALUE SUM = 0.196115 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.221958 Ha -@@ VXC = -10.472446 Ha -@@ EXC = -7.985466 Ha -@@ FOCK = -1.756591 Ha -@@ TOTAL ENERGY = -31.581735 Ha -@@ estimated error = 6.33e-07 Ha +@@ ELECTROSTATIC = -2.221837 Ha +@@ VXC = -10.472387 Ha +@@ EXC = -7.985426 Ha +@@ FOCK = -1.756693 Ha +@@ TOTAL ENERGY = -31.581586 Ha +@@ estimated error = 7.02e-07 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 4/100 step time: 0.26 scf time: 19.02 secs RMS[dV]: 7.11e-05 ] + quench: [md: 0/100 scf: 4/100 step time: 0.45 scf time: 25.10 secs RMS[dV]: 7.65e-05 ] -average potential = -7.58e-17 +average potential = -7.20e-17 -Diagonalization using lapack for step=5 count=111 +Diagonalization using lapack for step=5 count=116 -Diagonalization using lapack for step=5 count=112 +Diagonalization using lapack for step=5 count=117 -Diagonalization using lapack for step=5 count=113 +Diagonalization using lapack for step=5 count=118 -Diagonalization using lapack for step=5 count=114 +Diagonalization using lapack for step=5 count=119 -Diagonalization using lapack for step=5 count=115 +Diagonalization using lapack for step=5 count=120 -FERMI ENERGY = 5.92498200 eV -@@ EIGENVALUE SUM = 0.196497 Ha +FERMI ENERGY = 5.92484184 eV +@@ EIGENVALUE SUM = 0.196489 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.222379 Ha -@@ VXC = -10.472691 Ha -@@ EXC = -7.985626 Ha -@@ FOCK = -1.756591 Ha -@@ TOTAL ENERGY = -31.581743 Ha -@@ estimated error = 1.75e-07 Ha +@@ ELECTROSTATIC = -2.222313 Ha +@@ VXC = -10.472659 Ha +@@ EXC = -7.985605 Ha +@@ FOCK = -1.756693 Ha +@@ TOTAL ENERGY = -31.581594 Ha +@@ estimated error = 2.02e-07 Ha Charge density mixing: Linear with a constant of 0.50 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 5 0] -8.0762 [2.000] -3.0361 [2.000] -3.0361 [2.000] -3.0361 [2.000] -3.0361 [2.000] -[kpt 0 5 1] -3.0360 [2.000] -3.0360 [2.000] 2.7225 [2.000] 2.7225 [2.000] 2.7225 [2.000] -[kpt 0 5 2] 2.7225 [2.000] 2.7225 [2.000] 2.7225 [2.000] 5.9249 [2.000] 5.9250 [2.000] -[kpt 0 5 3] 5.9250 [2.000] 7.2172 [0.000] 7.2172 [0.000] 7.2172 [0.000] 7.2173 [0.000] -[kpt 0 5 4] 7.2173 [0.000] 9.2734 [0.000] 9.2734 [0.000] 9.2734 [0.000] +[kpt 0 5 0] -8.0761 [2.000] -3.0363 [2.000] -3.0362 [2.000] -3.0362 [2.000] -3.0362 [2.000] +[kpt 0 5 1] -3.0361 [2.000] -3.0361 [2.000] 2.7221 [2.000] 2.7224 [2.000] 2.7225 [2.000] +[kpt 0 5 2] 2.7226 [2.000] 2.7226 [2.000] 2.7230 [2.000] 5.9247 [2.000] 5.9248 [2.000] +[kpt 0 5 3] 5.9248 [2.000] 7.2169 [0.000] 7.2170 [0.000] 7.2170 [0.000] 7.2170 [0.000] +[kpt 0 5 4] 7.2170 [0.000] 9.2732 [0.000] 9.2733 [0.000] 9.2733 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 5 0] -7.7403 [2.000] -5.1486 [2.000] -2.9469 [2.000] -2.9469 [2.000] -2.9469 [2.000] -[kpt 1 5 1] -2.9469 [2.000] -0.5626 [2.000] 2.1353 [2.000] 2.1354 [2.000] 2.1354 [2.000] -[kpt 1 5 2] 2.1354 [2.000] 3.0092 [2.000] 3.0092 [2.000] 4.5374 [2.000] 5.0642 [2.000] -[kpt 1 5 3] 5.0642 [2.000] 7.1190 [0.000] 8.5684 [0.000] 8.5684 [0.000] 8.5684 [0.000] -[kpt 1 5 4] 8.5684 [0.000] 8.6644 [0.000] 10.4966 [0.000] 10.4966 [0.000] +[kpt 1 5 0] -7.7402 [2.000] -5.1486 [2.000] -2.9471 [2.000] -2.9471 [2.000] -2.9470 [2.000] +[kpt 1 5 1] -2.9469 [2.000] -0.5627 [2.000] 2.1349 [2.000] 2.1351 [2.000] 2.1357 [2.000] +[kpt 1 5 2] 2.1359 [2.000] 3.0092 [2.000] 3.0094 [2.000] 4.5372 [2.000] 5.0639 [2.000] +[kpt 1 5 3] 5.0641 [2.000] 7.1187 [0.000] 8.5681 [0.000] 8.5681 [0.000] 8.5682 [0.000] +[kpt 1 5 4] 8.5682 [0.000] 8.6643 [0.000] 10.4962 [0.000] 10.4964 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 5 0] -6.7481 [2.000] -6.7478 [2.000] -2.8492 [2.000] -2.8492 [2.000] -2.8491 [2.000] -[kpt 2 5 1] -2.8491 [2.000] 1.6637 [2.000] 1.6637 [2.000] 1.6637 [2.000] 1.6637 [2.000] -[kpt 2 5 2] 2.0564 [2.000] 2.0576 [2.000] 3.8386 [2.000] 3.8386 [2.000] 3.8397 [2.000] -[kpt 2 5 3] 3.8397 [2.000] 7.6906 [0.000] 7.6907 [0.000] 9.8749 [0.000] 9.8754 [0.000] -[kpt 2 5 4] 11.0073 [0.000] 11.0073 [0.000] 11.0073 [0.000] 11.0073 [0.000] +[kpt 2 5 0] -6.7479 [2.000] -6.7478 [2.000] -2.8494 [2.000] -2.8494 [2.000] -2.8493 [2.000] +[kpt 2 5 1] -2.8492 [2.000] 1.6637 [2.000] 1.6638 [2.000] 1.6650 [2.000] 1.6651 [2.000] +[kpt 2 5 2] 2.0565 [2.000] 2.0574 [2.000] 3.8386 [2.000] 3.8390 [2.000] 3.8394 [2.000] +[kpt 2 5 3] 3.8397 [2.000] 7.6905 [0.000] 7.6906 [0.000] 9.8746 [0.000] 9.8749 [0.000] +[kpt 2 5 4] 11.9359 [0.000] 11.9538 [0.000] 12.0097 [0.000] 12.0162 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 5 0] -7.4120 [2.000] -4.9104 [2.000] -4.9104 [2.000] -3.5461 [2.000] -2.3280 [2.000] -[kpt 3 5 1] -0.8269 [2.000] -0.8269 [2.000] 1.1584 [2.000] 2.2106 [2.000] 2.2106 [2.000] -[kpt 3 5 2] 2.8738 [2.000] 2.8738 [2.000] 3.0041 [2.000] 3.2125 [2.000] 4.1854 [2.000] -[kpt 3 5 3] 5.6036 [2.000] 7.7645 [0.000] 8.5465 [0.000] 8.5465 [0.000] 9.3110 [0.000] -[kpt 3 5 4] 9.3110 [0.000] 9.8989 [0.000] 9.9121 [0.000] 10.0702 [0.000] +[kpt 3 5 0] -7.4119 [2.000] -4.9104 [2.000] -4.9104 [2.000] -3.5464 [2.000] -2.3282 [2.000] +[kpt 3 5 1] -0.8271 [2.000] -0.8271 [2.000] 1.1591 [2.000] 2.2103 [2.000] 2.2103 [2.000] +[kpt 3 5 2] 2.8742 [2.000] 2.8743 [2.000] 3.0039 [2.000] 3.2121 [2.000] 4.1853 [2.000] +[kpt 3 5 3] 5.6032 [2.000] 7.7644 [0.000] 8.5463 [0.000] 8.5463 [0.000] 9.3106 [0.000] +[kpt 3 5 4] 9.3107 [0.000] 9.8987 [0.000] 9.9124 [0.000] 10.0700 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 5 0] -6.4467 [2.000] -6.4464 [2.000] -4.2832 [2.000] -4.2827 [2.000] -1.5454 [2.000] -[kpt 4 5 1] -1.5450 [2.000] 1.1484 [2.000] 1.1487 [2.000] 1.2475 [2.000] 1.2476 [2.000] -[kpt 4 5 2] 2.9623 [2.000] 2.9631 [2.000] 3.0779 [2.000] 3.0782 [2.000] 4.3683 [2.000] -[kpt 4 5 3] 4.3705 [2.000] 9.1062 [0.000] 9.1063 [0.000] 9.5587 [0.000] 9.5593 [0.000] -[kpt 4 5 4] 10.8461 [0.000] 10.8507 [0.000] 11.3885 [0.000] 11.3888 [0.000] +[kpt 4 5 0] -6.4466 [2.000] -6.4464 [2.000] -4.2831 [2.000] -4.2831 [2.000] -1.5455 [2.000] +[kpt 4 5 1] -1.5452 [2.000] 1.1484 [2.000] 1.1485 [2.000] 1.2473 [2.000] 1.2480 [2.000] +[kpt 4 5 2] 2.9621 [2.000] 2.9632 [2.000] 3.0776 [2.000] 3.0788 [2.000] 4.3690 [2.000] +[kpt 4 5 3] 4.3698 [2.000] 9.1058 [0.000] 9.1063 [0.000] 9.5586 [0.000] 9.5586 [0.000] +[kpt 4 5 4] 10.8474 [0.000] 10.8544 [0.000] 11.3884 [0.000] 11.3885 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -[kpt 5 5 0] -5.5797 [2.000] -5.5794 [2.000] -5.5793 [2.000] -5.5789 [2.000] -0.2506 [2.000] -[kpt 5 5 1] -0.2503 [2.000] -0.2502 [2.000] -0.2500 [2.000] 1.7946 [2.000] 1.7954 [2.000] -[kpt 5 5 2] 1.7954 [2.000] 1.7958 [2.000] 4.4547 [2.000] 4.4555 [2.000] 4.4556 [2.000] -[kpt 5 5 3] 4.4564 [2.000] 9.1646 [0.000] 9.1651 [0.000] 9.1651 [0.000] 9.1652 [0.000] -[kpt 5 5 4] 11.7467 [0.000] 11.7468 [0.000] 11.7468 [0.000] 11.7469 [0.000] +[kpt 5 5 0] -5.5796 [2.000] -5.5792 [2.000] -5.5792 [2.000] -5.5792 [2.000] -0.2507 [2.000] +[kpt 5 5 1] -0.2503 [2.000] -0.2503 [2.000] -0.2502 [2.000] 1.7950 [2.000] 1.7950 [2.000] +[kpt 5 5 2] 1.7955 [2.000] 1.7964 [2.000] 4.4545 [2.000] 4.4558 [2.000] 4.4560 [2.000] +[kpt 5 5 3] 4.4560 [2.000] 9.1647 [0.000] 9.1647 [0.000] 9.1647 [0.000] 9.1653 [0.000] +[kpt 5 5 4] 11.7466 [0.000] 11.7467 [0.000] 11.7467 [0.000] 11.7467 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 -[kpt 6 5 0] -7.0946 [2.000] -4.7636 [2.000] -4.7636 [2.000] -4.7636 [2.000] -1.3126 [2.000] -[kpt 6 5 1] -1.3126 [2.000] -1.3125 [2.000] 1.5820 [2.000] 2.0352 [2.000] 2.0352 [2.000] -[kpt 6 5 2] 2.0356 [2.000] 3.4660 [2.000] 3.4660 [2.000] 3.4660 [2.000] 5.0976 [2.000] -[kpt 6 5 3] 5.0976 [2.000] 8.1108 [0.000] 8.1108 [0.000] 8.1109 [0.000] 8.8064 [0.000] -[kpt 6 5 4] 10.2851 [0.000] 10.2852 [0.000] 11.2549 [0.000] 11.2549 [0.000] +[kpt 6 5 0] -7.0944 [2.000] -4.7638 [2.000] -4.7636 [2.000] -4.7636 [2.000] -1.3128 [2.000] +[kpt 6 5 1] -1.3128 [2.000] -1.3127 [2.000] 1.5820 [2.000] 2.0354 [2.000] 2.0358 [2.000] +[kpt 6 5 2] 2.0360 [2.000] 3.4657 [2.000] 3.4661 [2.000] 3.4662 [2.000] 5.0971 [2.000] +[kpt 6 5 3] 5.0975 [2.000] 8.1105 [0.000] 8.1105 [0.000] 8.1107 [0.000] 8.8063 [0.000] +[kpt 6 5 4] 10.2849 [0.000] 10.2850 [0.000] 11.2548 [0.000] 11.2550 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 -[kpt 7 5 0] -6.1714 [2.000] -6.1711 [2.000] -4.5863 [2.000] -4.5863 [2.000] -1.7800 [2.000] -[kpt 7 5 1] -1.7800 [2.000] -0.0044 [2.000] -0.0043 [2.000] 2.1315 [2.000] 2.1315 [2.000] -[kpt 7 5 2] 3.5440 [2.000] 3.5441 [2.000] 3.9554 [2.000] 3.9563 [2.000] 4.1718 [2.000] -[kpt 7 5 3] 4.1730 [2.000] 8.9236 [0.000] 8.9237 [0.000] 9.8085 [0.000] 9.8086 [0.000] -[kpt 7 5 4] 9.8533 [0.000] 9.8533 [0.000] 10.4847 [0.000] 10.4849 [0.000] +[kpt 7 5 0] -6.1713 [2.000] -6.1711 [2.000] -4.5866 [2.000] -4.5863 [2.000] -1.7803 [2.000] +[kpt 7 5 1] -1.7799 [2.000] -0.0046 [2.000] -0.0043 [2.000] 2.1315 [2.000] 2.1319 [2.000] +[kpt 7 5 2] 3.5438 [2.000] 3.5444 [2.000] 3.9556 [2.000] 3.9559 [2.000] 4.1721 [2.000] +[kpt 7 5 3] 4.1729 [2.000] 8.9234 [0.000] 8.9234 [0.000] 9.8083 [0.000] 9.8084 [0.000] +[kpt 7 5 4] 9.8527 [0.000] 9.8533 [0.000] 10.4842 [0.000] 10.4844 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 -[kpt 8 5 0] -5.4266 [2.000] -5.4262 [2.000] -5.4262 [2.000] -5.4258 [2.000] -1.2873 [2.000] -[kpt 8 5 1] -1.2873 [2.000] -1.2873 [2.000] -1.2872 [2.000] 3.2418 [2.000] 3.2431 [2.000] -[kpt 8 5 2] 3.2431 [2.000] 3.2439 [2.000] 4.5200 [2.000] 4.5205 [2.000] 4.5205 [2.000] -[kpt 8 5 3] 4.5209 [2.000] 9.1098 [0.000] 9.1105 [0.000] 9.1105 [0.000] 9.1121 [0.000] -[kpt 8 5 4] 10.6667 [0.000] 10.6667 [0.000] 10.6667 [0.000] 10.6667 [0.000] +[kpt 8 5 0] -5.4264 [2.000] -5.4261 [2.000] -5.4261 [2.000] -5.4261 [2.000] -1.2875 [2.000] +[kpt 8 5 1] -1.2875 [2.000] -1.2871 [2.000] -1.2871 [2.000] 3.2426 [2.000] 3.2429 [2.000] +[kpt 8 5 2] 3.2429 [2.000] 3.2441 [2.000] 4.5198 [2.000] 4.5204 [2.000] 4.5208 [2.000] +[kpt 8 5 3] 4.5208 [2.000] 9.1099 [0.000] 9.1101 [0.000] 9.1101 [0.000] 9.1115 [0.000] +[kpt 8 5 4] 10.6663 [0.000] 10.6664 [0.000] 10.6666 [0.000] 10.6666 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 -[kpt 9 5 0] -5.2412 [2.000] -5.2412 [2.000] -5.2412 [2.000] -5.2411 [2.000] -1.9781 [2.000] -[kpt 9 5 1] -1.9780 [2.000] -1.9780 [2.000] -1.9780 [2.000] 4.5897 [2.000] 4.5897 [2.000] -[kpt 9 5 2] 4.5897 [2.000] 4.5897 [2.000] 4.5897 [2.000] 4.5897 [2.000] 4.5897 [2.000] -[kpt 9 5 3] 4.5897 [2.000] 8.2834 [0.000] 8.2837 [0.000] 8.2837 [0.000] 8.2837 [0.000] -[kpt 9 5 4] 10.0745 [0.000] 10.0745 [0.000] 10.0745 [0.000] 10.0746 [0.000] +[kpt 9 5 0] -5.2414 [2.000] -5.2412 [2.000] -5.2412 [2.000] -5.2412 [2.000] -1.9782 [2.000] +[kpt 9 5 1] -1.9781 [2.000] -1.9778 [2.000] -1.9778 [2.000] 4.5893 [2.000] 4.5894 [2.000] +[kpt 9 5 2] 4.5896 [2.000] 4.5896 [2.000] 4.5897 [2.000] 4.5898 [2.000] 4.5900 [2.000] +[kpt 9 5 3] 4.5900 [2.000] 8.2833 [0.000] 8.2834 [0.000] 8.2834 [0.000] 8.2835 [0.000] +[kpt 9 5 4] 10.0743 [0.000] 10.0743 [0.000] 10.0744 [0.000] 10.0744 [0.000] Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 5/100 step time: 0.26 scf time: 19.29 secs RMS[dV]: 3.65e-05 ] + quench: [md: 0/100 scf: 5/100 step time: 0.43 scf time: 25.53 secs RMS[dV]: 4.01e-05 ] -average potential = 3.64e-16 +average potential = 3.70e-17 -Diagonalization using lapack for step=6 count=116 +Diagonalization using lapack for step=6 count=121 -Diagonalization using lapack for step=6 count=117 +Diagonalization using lapack for step=6 count=122 -Diagonalization using lapack for step=6 count=118 +Diagonalization using lapack for step=6 count=123 -Diagonalization using lapack for step=6 count=119 +Diagonalization using lapack for step=6 count=124 -Diagonalization using lapack for step=6 count=120 +Diagonalization using lapack for step=6 count=125 -FERMI ENERGY = 5.92515091 eV -@@ EIGENVALUE SUM = 0.196655 Ha +FERMI ENERGY = 5.92504141 eV +@@ EIGENVALUE SUM = 0.196674 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.222582 Ha -@@ VXC = -10.472812 Ha -@@ EXC = -7.985706 Ha -@@ FOCK = -1.756591 Ha -@@ TOTAL ENERGY = -31.581747 Ha -@@ estimated error = 4.90e-08 Ha +@@ ELECTROSTATIC = -2.222550 Ha +@@ VXC = -10.472798 Ha +@@ EXC = -7.985696 Ha +@@ FOCK = -1.756693 Ha +@@ TOTAL ENERGY = -31.581598 Ha +@@ estimated error = 5.79e-08 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 6/100 step time: 0.26 scf time: 19.55 secs RMS[dV]: 1.89e-05 ] + quench: [md: 0/100 scf: 6/100 step time: 0.44 scf time: 25.97 secs RMS[dV]: 2.12e-05 ] -average potential = -1.11e-16 +average potential = 7.13e-16 -Diagonalization using lapack for step=7 count=121 +Diagonalization using lapack for step=7 count=126 -Diagonalization using lapack for step=7 count=122 +Diagonalization using lapack for step=7 count=127 -Diagonalization using lapack for step=7 count=123 +Diagonalization using lapack for step=7 count=128 -Diagonalization using lapack for step=7 count=124 +Diagonalization using lapack for step=7 count=129 -Diagonalization using lapack for step=7 count=125 +Diagonalization using lapack for step=7 count=130 -FERMI ENERGY = 5.92523343 eV -@@ EIGENVALUE SUM = 0.196732 Ha +FERMI ENERGY = 5.92514191 eV +@@ EIGENVALUE SUM = 0.196768 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.222682 Ha -@@ VXC = -10.472874 Ha -@@ EXC = -7.985745 Ha -@@ FOCK = -1.756591 Ha -@@ TOTAL ENERGY = -31.581748 Ha -@@ estimated error = 1.39e-08 Ha +@@ ELECTROSTATIC = -2.222670 Ha +@@ VXC = -10.472870 Ha +@@ EXC = -7.985743 Ha +@@ FOCK = -1.756693 Ha +@@ TOTAL ENERGY = -31.581600 Ha +@@ estimated error = 1.69e-08 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 7/100 step time: 0.26 scf time: 19.81 secs RMS[dV]: 9.98e-06 ] + quench: [md: 0/100 scf: 7/100 step time: 0.46 scf time: 26.43 secs RMS[dV]: 1.13e-05 ] -average potential = -4.05e-17 +average potential = -6.44e-16 -Diagonalization using lapack for step=8 count=126 +Diagonalization using lapack for step=8 count=131 -Diagonalization using lapack for step=8 count=127 +Diagonalization using lapack for step=8 count=132 -Diagonalization using lapack for step=8 count=128 +Diagonalization using lapack for step=8 count=133 -Diagonalization using lapack for step=8 count=129 +Diagonalization using lapack for step=8 count=134 -Diagonalization using lapack for step=8 count=130 +Diagonalization using lapack for step=8 count=135 -FERMI ENERGY = 5.92527521 eV -@@ EIGENVALUE SUM = 0.196772 Ha +FERMI ENERGY = 5.92519418 eV +@@ EIGENVALUE SUM = 0.196817 Ha @@ ION_ION = -33.799517 Ha @@ ELECTROSTATIC = -2.222733 Ha -@@ VXC = -10.472906 Ha -@@ EXC = -7.985766 Ha -@@ FOCK = -1.756591 Ha -@@ TOTAL ENERGY = -31.581749 Ha -@@ estimated error = 4.05e-09 Ha +@@ VXC = -10.472908 Ha +@@ EXC = -7.985768 Ha +@@ FOCK = -1.756693 Ha +@@ TOTAL ENERGY = -31.581600 Ha +@@ estimated error = 5.04e-09 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 8/100 step time: 0.26 scf time: 20.07 secs RMS[dV]: 5.37e-06 ] + quench: [md: 0/100 scf: 8/100 step time: 0.45 scf time: 26.88 secs RMS[dV]: 6.18e-06 ] -average potential = 1.66e-16 +average potential = 1.73e-16 -Diagonalization using lapack for step=9 count=131 +Diagonalization using lapack for step=9 count=136 -Diagonalization using lapack for step=9 count=132 +Diagonalization using lapack for step=9 count=137 -Diagonalization using lapack for step=9 count=133 +Diagonalization using lapack for step=9 count=138 -Diagonalization using lapack for step=9 count=134 +Diagonalization using lapack for step=9 count=139 -Diagonalization using lapack for step=9 count=135 +Diagonalization using lapack for step=9 count=140 -FERMI ENERGY = 5.92529644 eV -@@ EIGENVALUE SUM = 0.196792 Ha +FERMI ENERGY = 5.92522137 eV +@@ EIGENVALUE SUM = 0.196842 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.222761 Ha -@@ VXC = -10.472923 Ha -@@ EXC = -7.985777 Ha -@@ FOCK = -1.756591 Ha -@@ TOTAL ENERGY = -31.581750 Ha -@@ estimated error = 1.21e-09 Ha +@@ ELECTROSTATIC = -2.222767 Ha +@@ VXC = -10.472929 Ha +@@ EXC = -7.985781 Ha +@@ FOCK = -1.756693 Ha +@@ TOTAL ENERGY = -31.581602 Ha +@@ estimated error = 1.54e-09 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 9/100 step time: 0.27 scf time: 20.34 secs RMS[dV]: 2.94e-06 ] + quench: [md: 0/100 scf: 9/100 step time: 0.46 scf time: 27.34 secs RMS[dV]: 3.43e-06 ] - Finished EXX inner loop in 10 scf steps, exx step time = 8.34, vexx_rms = 4.52e-05, total energy = -31.581750 Ha + Finished EXX inner loop in 10 scf steps, exx step time = 10.18, vexx_rms = 4.52e-05, total energy = -31.581602 Ha -Diagonalization using lapack for step=0 count=136 +Diagonalization using lapack for step=0 count=141 -Diagonalization using lapack for step=0 count=137 +Diagonalization using lapack for step=0 count=142 -Diagonalization using lapack for step=0 count=138 +Diagonalization using lapack for step=0 count=143 -Diagonalization using lapack for step=0 count=139 +Diagonalization using lapack for step=0 count=144 -Diagonalization using lapack for step=0 count=140 +Diagonalization using lapack for step=0 count=145 -FERMI ENERGY = 5.91711328 eV -@@ EIGENVALUE SUM = 0.193884 Ha +FERMI ENERGY = 5.91702474 eV +@@ EIGENVALUE SUM = 0.193852 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.222775 Ha -@@ VXC = -10.472932 Ha -@@ EXC = -7.985783 Ha -@@ FOCK = -1.760520 Ha -@@ TOTAL ENERGY = -31.580739 Ha +@@ ELECTROSTATIC = -2.222786 Ha +@@ VXC = -10.472940 Ha +@@ EXC = -7.985789 Ha +@@ FOCK = -1.760583 Ha +@@ TOTAL ENERGY = -31.580717 Ha @@ estimated error = **************** Charge density mixing: Linear with a constant of 0.50 WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.3 Mb -WriteData: writing took 0.0 seconds, writing speed 1634.223 Mbps +WriteData: total size of each of the 8 files = 3.5 Mb +WriteData: writing took 0.0 seconds, writing speed 842.525 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 0 0] -8.0746 [2.000] -3.0373 [2.000] -3.0373 [2.000] -3.0373 [2.000] -3.0373 [2.000] -[kpt 0 0 1] -3.0373 [2.000] -3.0373 [2.000] 2.7192 [2.000] 2.7192 [2.000] 2.7192 [2.000] -[kpt 0 0 2] 2.7192 [2.000] 2.7192 [2.000] 2.7192 [2.000] 5.9171 [2.000] 5.9171 [2.000] -[kpt 0 0 3] 5.9171 [2.000] 7.2218 [0.000] 7.2219 [0.000] 7.2219 [0.000] 7.2219 [0.000] -[kpt 0 0 4] 7.2219 [0.000] 9.2769 [0.000] 9.2769 [0.000] 9.2769 [0.000] +[kpt 0 0 0] -8.0746 [2.000] -3.0374 [2.000] -3.0374 [2.000] -3.0374 [2.000] -3.0374 [2.000] +[kpt 0 0 1] -3.0374 [2.000] -3.0374 [2.000] 2.7191 [2.000] 2.7192 [2.000] 2.7192 [2.000] +[kpt 0 0 2] 2.7192 [2.000] 2.7192 [2.000] 2.7192 [2.000] 5.9170 [2.000] 5.9170 [2.000] +[kpt 0 0 3] 5.9170 [2.000] 7.2216 [0.000] 7.2216 [0.000] 7.2216 [0.000] 7.2217 [0.000] +[kpt 0 0 4] 7.2217 [0.000] 9.2769 [0.000] 9.2769 [0.000] 9.2769 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 0 0] -7.7388 [2.000] -5.1487 [2.000] -2.9483 [2.000] -2.9483 [2.000] -2.9483 [2.000] -[kpt 1 0 1] -2.9483 [2.000] -0.5650 [2.000] 2.1334 [2.000] 2.1334 [2.000] 2.1334 [2.000] -[kpt 1 0 2] 2.1334 [2.000] 3.0057 [2.000] 3.0057 [2.000] 4.5302 [2.000] 5.0584 [2.000] -[kpt 1 0 3] 5.0584 [2.000] 7.1236 [0.000] 8.5709 [0.000] 8.5709 [0.000] 8.5709 [0.000] -[kpt 1 0 4] 8.5709 [0.000] 8.6683 [0.000] 10.4977 [0.000] 10.4977 [0.000] +[kpt 1 0 0] -7.7388 [2.000] -5.1488 [2.000] -2.9484 [2.000] -2.9484 [2.000] -2.9484 [2.000] +[kpt 1 0 1] -2.9483 [2.000] -0.5651 [2.000] 2.1333 [2.000] 2.1334 [2.000] 2.1335 [2.000] +[kpt 1 0 2] 2.1335 [2.000] 3.0057 [2.000] 3.0057 [2.000] 4.5300 [2.000] 5.0583 [2.000] +[kpt 1 0 3] 5.0583 [2.000] 7.1234 [0.000] 8.5707 [0.000] 8.5707 [0.000] 8.5707 [0.000] +[kpt 1 0 4] 8.5707 [0.000] 8.6682 [0.000] 10.4968 [0.000] 10.4976 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 0 0] -6.7471 [2.000] -6.7470 [2.000] -2.8508 [2.000] -2.8508 [2.000] -2.8508 [2.000] -[kpt 2 0 1] -2.8508 [2.000] 1.6629 [2.000] 1.6629 [2.000] 1.6629 [2.000] 1.6629 [2.000] -[kpt 2 0 2] 2.0530 [2.000] 2.0531 [2.000] 3.8346 [2.000] 3.8346 [2.000] 3.8348 [2.000] -[kpt 2 0 3] 3.8348 [2.000] 7.6950 [0.000] 7.6951 [0.000] 9.8784 [0.000] 9.8784 [0.000] -[kpt 2 0 4] 11.0068 [0.000] 11.0068 [0.000] 11.0068 [0.000] 11.0068 [0.000] +[kpt 2 0 0] -6.7471 [2.000] -6.7470 [2.000] -2.8509 [2.000] -2.8509 [2.000] -2.8509 [2.000] +[kpt 2 0 1] -2.8509 [2.000] 1.6629 [2.000] 1.6629 [2.000] 1.6630 [2.000] 1.6631 [2.000] +[kpt 2 0 2] 2.0529 [2.000] 2.0530 [2.000] 3.8346 [2.000] 3.8347 [2.000] 3.8348 [2.000] +[kpt 2 0 3] 3.8348 [2.000] 7.6948 [0.000] 7.6949 [0.000] 9.8781 [0.000] 9.8782 [0.000] +[kpt 2 0 4] 11.8879 [0.000] 11.9117 [0.000] 12.0039 [0.000] 12.0168 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 0 0] -7.4106 [2.000] -4.9107 [2.000] -4.9107 [2.000] -3.5475 [2.000] -2.3294 [2.000] -[kpt 3 0 1] -0.8292 [2.000] -0.8292 [2.000] 1.1576 [2.000] 2.2086 [2.000] 2.2086 [2.000] -[kpt 3 0 2] 2.8713 [2.000] 2.8713 [2.000] 2.9994 [2.000] 3.2089 [2.000] 4.1816 [2.000] -[kpt 3 0 3] 5.5962 [2.000] 7.7687 [0.000] 8.5489 [0.000] 8.5489 [0.000] 9.3132 [0.000] -[kpt 3 0 4] 9.3133 [0.000] 9.9021 [0.000] 9.9139 [0.000] 10.0700 [0.000] +[kpt 3 0 0] -7.4106 [2.000] -4.9107 [2.000] -4.9107 [2.000] -3.5476 [2.000] -2.3294 [2.000] +[kpt 3 0 1] -0.8293 [2.000] -0.8293 [2.000] 1.1577 [2.000] 2.2086 [2.000] 2.2086 [2.000] +[kpt 3 0 2] 2.8714 [2.000] 2.8714 [2.000] 2.9993 [2.000] 3.2088 [2.000] 4.1815 [2.000] +[kpt 3 0 3] 5.5961 [2.000] 7.7685 [0.000] 8.5487 [0.000] 8.5487 [0.000] 9.3130 [0.000] +[kpt 3 0 4] 9.3130 [0.000] 9.9020 [0.000] 9.9138 [0.000] 10.0699 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 0 0] -6.4458 [2.000] -6.4457 [2.000] -4.2838 [2.000] -4.2837 [2.000] -1.5470 [2.000] -[kpt 4 0 1] -1.5470 [2.000] 1.1454 [2.000] 1.1454 [2.000] 1.2472 [2.000] 1.2472 [2.000] -[kpt 4 0 2] 2.9600 [2.000] 2.9601 [2.000] 3.0754 [2.000] 3.0754 [2.000] 4.3643 [2.000] -[kpt 4 0 3] 4.3645 [2.000] 9.1081 [0.000] 9.1083 [0.000] 9.5603 [0.000] 9.5604 [0.000] -[kpt 4 0 4] 10.8466 [0.000] 10.8529 [0.000] 11.3884 [0.000] 11.3885 [0.000] +[kpt 4 0 0] -6.4458 [2.000] -6.4457 [2.000] -4.2839 [2.000] -4.2839 [2.000] -1.5471 [2.000] +[kpt 4 0 1] -1.5471 [2.000] 1.1453 [2.000] 1.1454 [2.000] 1.2471 [2.000] 1.2473 [2.000] +[kpt 4 0 2] 2.9600 [2.000] 2.9601 [2.000] 3.0753 [2.000] 3.0755 [2.000] 4.3644 [2.000] +[kpt 4 0 3] 4.3644 [2.000] 9.1080 [0.000] 9.1081 [0.000] 9.5602 [0.000] 9.5602 [0.000] +[kpt 4 0 4] 10.8483 [0.000] 10.8564 [0.000] 11.3882 [0.000] 11.3883 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -[kpt 5 0 0] -5.5794 [2.000] -5.5794 [2.000] -5.5793 [2.000] -5.5792 [2.000] -0.2527 [2.000] +[kpt 5 0 0] -5.5794 [2.000] -5.5794 [2.000] -5.5794 [2.000] -5.5793 [2.000] -0.2528 [2.000] [kpt 5 0 1] -0.2527 [2.000] -0.2527 [2.000] -0.2527 [2.000] 1.7939 [2.000] 1.7939 [2.000] -[kpt 5 0 2] 1.7939 [2.000] 1.7939 [2.000] 4.4500 [2.000] 4.4501 [2.000] 4.4501 [2.000] -[kpt 5 0 3] 4.4502 [2.000] 9.1684 [0.000] 9.1684 [0.000] 9.1686 [0.000] 9.1686 [0.000] -[kpt 5 0 4] 11.7495 [0.000] 11.7496 [0.000] 11.7496 [0.000] 11.7496 [0.000] +[kpt 5 0 2] 1.7939 [2.000] 1.7940 [2.000] 4.4500 [2.000] 4.4501 [2.000] 4.4501 [2.000] +[kpt 5 0 3] 4.4501 [2.000] 9.1682 [0.000] 9.1682 [0.000] 9.1684 [0.000] 9.1684 [0.000] +[kpt 5 0 4] 11.7494 [0.000] 11.7495 [0.000] 11.7495 [0.000] 11.7495 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 -[kpt 6 0 0] -7.0934 [2.000] -4.7642 [2.000] -4.7642 [2.000] -4.7641 [2.000] -1.3143 [2.000] -[kpt 6 0 1] -1.3143 [2.000] -1.3143 [2.000] 1.5789 [2.000] 2.0338 [2.000] 2.0338 [2.000] -[kpt 6 0 2] 2.0338 [2.000] 3.4622 [2.000] 3.4622 [2.000] 3.4622 [2.000] 5.0912 [2.000] -[kpt 6 0 3] 5.0912 [2.000] 8.1147 [0.000] 8.1148 [0.000] 8.1148 [0.000] 8.8097 [0.000] -[kpt 6 0 4] 10.2875 [0.000] 10.2875 [0.000] 11.2546 [0.000] 11.2546 [0.000] +[kpt 6 0 0] -7.0934 [2.000] -4.7642 [2.000] -4.7642 [2.000] -4.7642 [2.000] -1.3144 [2.000] +[kpt 6 0 1] -1.3144 [2.000] -1.3144 [2.000] 1.5789 [2.000] 2.0338 [2.000] 2.0339 [2.000] +[kpt 6 0 2] 2.0339 [2.000] 3.4622 [2.000] 3.4622 [2.000] 3.4622 [2.000] 5.0911 [2.000] +[kpt 6 0 3] 5.0912 [2.000] 8.1145 [0.000] 8.1145 [0.000] 8.1146 [0.000] 8.8095 [0.000] +[kpt 6 0 4] 10.2874 [0.000] 10.2874 [0.000] 11.2543 [0.000] 11.2544 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 -[kpt 7 0 0] -6.1707 [2.000] -6.1706 [2.000] -4.5871 [2.000] -4.5871 [2.000] -1.7809 [2.000] -[kpt 7 0 1] -1.7809 [2.000] -0.0063 [2.000] -0.0062 [2.000] 2.1298 [2.000] 2.1298 [2.000] -[kpt 7 0 2] 3.5406 [2.000] 3.5406 [2.000] 3.9517 [2.000] 3.9517 [2.000] 4.1677 [2.000] -[kpt 7 0 3] 4.1679 [2.000] 8.9262 [0.000] 8.9263 [0.000] 9.8102 [0.000] 9.8102 [0.000] -[kpt 7 0 4] 9.8550 [0.000] 9.8550 [0.000] 10.4859 [0.000] 10.4860 [0.000] +[kpt 7 0 0] -6.1707 [2.000] -6.1706 [2.000] -4.5872 [2.000] -4.5872 [2.000] -1.7810 [2.000] +[kpt 7 0 1] -1.7809 [2.000] -0.0063 [2.000] -0.0062 [2.000] 2.1298 [2.000] 2.1299 [2.000] +[kpt 7 0 2] 3.5406 [2.000] 3.5407 [2.000] 3.9516 [2.000] 3.9517 [2.000] 4.1677 [2.000] +[kpt 7 0 3] 4.1678 [2.000] 8.9260 [0.000] 8.9261 [0.000] 9.8100 [0.000] 9.8101 [0.000] +[kpt 7 0 4] 9.8548 [0.000] 9.8548 [0.000] 10.4857 [0.000] 10.4857 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 -[kpt 8 0 0] -5.4263 [2.000] -5.4263 [2.000] -5.4262 [2.000] -5.4262 [2.000] -1.2880 [2.000] -[kpt 8 0 1] -1.2879 [2.000] -1.2879 [2.000] -1.2879 [2.000] 3.2398 [2.000] 3.2399 [2.000] -[kpt 8 0 2] 3.2399 [2.000] 3.2400 [2.000] 4.5150 [2.000] 4.5151 [2.000] 4.5151 [2.000] -[kpt 8 0 3] 4.5151 [2.000] 9.1129 [0.000] 9.1131 [0.000] 9.1131 [0.000] 9.1134 [0.000] -[kpt 8 0 4] 10.6689 [0.000] 10.6689 [0.000] 10.6691 [0.000] 10.6692 [0.000] +[kpt 8 0 0] -5.4263 [2.000] -5.4263 [2.000] -5.4263 [2.000] -5.4262 [2.000] -1.2880 [2.000] +[kpt 8 0 1] -1.2880 [2.000] -1.2879 [2.000] -1.2878 [2.000] 3.2399 [2.000] 3.2399 [2.000] +[kpt 8 0 2] 3.2399 [2.000] 3.2400 [2.000] 4.5150 [2.000] 4.5150 [2.000] 4.5152 [2.000] +[kpt 8 0 3] 4.5152 [2.000] 9.1128 [0.000] 9.1129 [0.000] 9.1130 [0.000] 9.1131 [0.000] +[kpt 8 0 4] 10.6689 [0.000] 10.6689 [0.000] 10.6689 [0.000] 10.6690 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 -[kpt 9 0 0] -5.2417 [2.000] -5.2417 [2.000] -5.2417 [2.000] -5.2415 [2.000] -1.9777 [2.000] -[kpt 9 0 1] -1.9777 [2.000] -1.9777 [2.000] -1.9776 [2.000] 4.5841 [2.000] 4.5841 [2.000] -[kpt 9 0 2] 4.5841 [2.000] 4.5841 [2.000] 4.5841 [2.000] 4.5841 [2.000] 4.5842 [2.000] -[kpt 9 0 3] 4.5842 [2.000] 8.2873 [0.000] 8.2876 [0.000] 8.2876 [0.000] 8.2876 [0.000] -[kpt 9 0 4] 10.0774 [0.000] 10.0774 [0.000] 10.0774 [0.000] 10.0774 [0.000] +[kpt 9 0 0] -5.2418 [2.000] -5.2417 [2.000] -5.2417 [2.000] -5.2416 [2.000] -1.9777 [2.000] +[kpt 9 0 1] -1.9777 [2.000] -1.9776 [2.000] -1.9776 [2.000] 4.5840 [2.000] 4.5841 [2.000] +[kpt 9 0 2] 4.5841 [2.000] 4.5841 [2.000] 4.5842 [2.000] 4.5842 [2.000] 4.5842 [2.000] +[kpt 9 0 3] 4.5842 [2.000] 8.2872 [0.000] 8.2874 [0.000] 8.2874 [0.000] 8.2875 [0.000] +[kpt 9 0 4] 10.0772 [0.000] 10.0772 [0.000] 10.0772 [0.000] 10.0773 [0.000] Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 0/100 step time: 0.27 scf time: 26.32 secs RMS[dV]: 7.47e-07 ] + quench: [md: 0/100 scf: 0/100 step time: 0.46 scf time: 33.52 secs RMS[dV]: 8.53e-07 ] -average potential = -6.22e-17 +average potential = 3.29e-16 -Diagonalization using lapack for step=1 count=141 +Diagonalization using lapack for step=1 count=146 -Diagonalization using lapack for step=1 count=142 +Diagonalization using lapack for step=1 count=147 -Diagonalization using lapack for step=1 count=143 +Diagonalization using lapack for step=1 count=148 -Diagonalization using lapack for step=1 count=144 +Diagonalization using lapack for step=1 count=149 -Diagonalization using lapack for step=1 count=145 +Diagonalization using lapack for step=1 count=150 -FERMI ENERGY = 5.91830068 eV -@@ EIGENVALUE SUM = 0.194853 Ha +FERMI ENERGY = 5.91816247 eV +@@ EIGENVALUE SUM = 0.194768 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.224057 Ha -@@ VXC = -10.473601 Ha -@@ EXC = -7.986231 Ha -@@ FOCK = -1.760520 Ha -@@ TOTAL ENERGY = -31.580831 Ha -@@ estimated error = 8.77e-07 Ha +@@ ELECTROSTATIC = -2.224014 Ha +@@ VXC = -10.473583 Ha +@@ EXC = -7.986219 Ha +@@ FOCK = -1.760583 Ha +@@ TOTAL ENERGY = -31.580816 Ha +@@ estimated error = 8.13e-07 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 1/100 step time: 0.27 scf time: 26.59 secs RMS[dV]: 9.43e-05 ] + quench: [md: 0/100 scf: 1/100 step time: 0.45 scf time: 33.97 secs RMS[dV]: 9.02e-05 ] -average potential = -5.95e-17 +average potential = 1.58e-16 -Diagonalization using lapack for step=2 count=146 +Diagonalization using lapack for step=2 count=151 -Diagonalization using lapack for step=2 count=147 +Diagonalization using lapack for step=2 count=152 -Diagonalization using lapack for step=2 count=148 +Diagonalization using lapack for step=2 count=153 -Diagonalization using lapack for step=2 count=149 +Diagonalization using lapack for step=2 count=154 -Diagonalization using lapack for step=2 count=150 +Diagonalization using lapack for step=2 count=155 -FERMI ENERGY = 5.91899101 eV -@@ EIGENVALUE SUM = 0.195475 Ha +FERMI ENERGY = 5.91885451 eV +@@ EIGENVALUE SUM = 0.195393 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.224847 Ha -@@ VXC = -10.474024 Ha -@@ EXC = -7.986511 Ha -@@ FOCK = -1.760520 Ha -@@ TOTAL ENERGY = -31.580857 Ha -@@ estimated error = 3.70e-07 Ha +@@ ELECTROSTATIC = -2.224803 Ha +@@ VXC = -10.474005 Ha +@@ EXC = -7.986499 Ha +@@ FOCK = -1.760583 Ha +@@ TOTAL ENERGY = -31.580839 Ha +@@ estimated error = 3.68e-07 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 2/100 step time: 0.26 scf time: 26.85 secs RMS[dV]: 5.78e-05 ] + quench: [md: 0/100 scf: 2/100 step time: 0.50 scf time: 34.47 secs RMS[dV]: 5.78e-05 ] -average potential = 1.24e-16 +average potential = -1.99e-16 -Diagonalization using lapack for step=3 count=151 +Diagonalization using lapack for step=3 count=156 -Diagonalization using lapack for step=3 count=152 +Diagonalization using lapack for step=3 count=157 -Diagonalization using lapack for step=3 count=153 +Diagonalization using lapack for step=3 count=158 -Diagonalization using lapack for step=3 count=154 +Diagonalization using lapack for step=3 count=159 -Diagonalization using lapack for step=3 count=155 +Diagonalization using lapack for step=3 count=160 -FERMI ENERGY = 5.91934825 eV -@@ EIGENVALUE SUM = 0.195801 Ha +FERMI ENERGY = 5.91923055 eV +@@ EIGENVALUE SUM = 0.195736 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.225260 Ha -@@ VXC = -10.474250 Ha -@@ EXC = -7.986660 Ha -@@ FOCK = -1.760520 Ha -@@ TOTAL ENERGY = -31.580867 Ha -@@ estimated error = 1.14e-07 Ha +@@ ELECTROSTATIC = -2.225236 Ha +@@ VXC = -10.474240 Ha +@@ EXC = -7.986654 Ha +@@ FOCK = -1.760583 Ha +@@ TOTAL ENERGY = -31.580848 Ha +@@ estimated error = 1.21e-07 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 3/100 step time: 0.26 scf time: 27.11 secs RMS[dV]: 3.08e-05 ] + quench: [md: 0/100 scf: 3/100 step time: 0.46 scf time: 34.93 secs RMS[dV]: 3.22e-05 ] -average potential = 1.89e-16 +average potential = 1.13e-16 -Diagonalization using lapack for step=4 count=156 +Diagonalization using lapack for step=4 count=161 -Diagonalization using lapack for step=4 count=157 +Diagonalization using lapack for step=4 count=162 -Diagonalization using lapack for step=4 count=158 +Diagonalization using lapack for step=4 count=163 -Diagonalization using lapack for step=4 count=159 +Diagonalization using lapack for step=4 count=164 -Diagonalization using lapack for step=4 count=160 +Diagonalization using lapack for step=4 count=165 -FERMI ENERGY = 5.91952000 eV -@@ EIGENVALUE SUM = 0.195959 Ha +FERMI ENERGY = 5.91941925 eV +@@ EIGENVALUE SUM = 0.195909 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.225461 Ha +@@ ELECTROSTATIC = -2.225455 Ha @@ VXC = -10.474363 Ha @@ EXC = -7.986735 Ha -@@ FOCK = -1.760520 Ha -@@ TOTAL ENERGY = -31.580871 Ha -@@ estimated error = 3.15e-08 Ha +@@ FOCK = -1.760583 Ha +@@ TOTAL ENERGY = -31.580853 Ha +@@ estimated error = 3.53e-08 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 4/100 step time: 0.26 scf time: 27.37 secs RMS[dV]: 1.56e-05 ] + quench: [md: 0/100 scf: 4/100 step time: 0.46 scf time: 35.38 secs RMS[dV]: 1.69e-05 ] -average potential = 3.12e-17 +average potential = -3.82e-16 -Diagonalization using lapack for step=5 count=161 +Diagonalization using lapack for step=5 count=166 -Diagonalization using lapack for step=5 count=162 +Diagonalization using lapack for step=5 count=167 -Diagonalization using lapack for step=5 count=163 +Diagonalization using lapack for step=5 count=168 -Diagonalization using lapack for step=5 count=164 +Diagonalization using lapack for step=5 count=169 -Diagonalization using lapack for step=5 count=165 +Diagonalization using lapack for step=5 count=170 -FERMI ENERGY = 5.91960026 eV -@@ EIGENVALUE SUM = 0.196033 Ha +FERMI ENERGY = 5.91951107 eV +@@ EIGENVALUE SUM = 0.195994 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.225557 Ha -@@ VXC = -10.474419 Ha -@@ EXC = -7.986771 Ha -@@ FOCK = -1.760520 Ha -@@ TOTAL ENERGY = -31.580873 Ha -@@ estimated error = 8.49e-09 Ha +@@ ELECTROSTATIC = -2.225563 Ha +@@ VXC = -10.474425 Ha +@@ EXC = -7.986775 Ha +@@ FOCK = -1.760583 Ha +@@ TOTAL ENERGY = -31.580855 Ha +@@ estimated error = 9.89e-09 Ha Charge density mixing: Linear with a constant of 0.50 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 5 0] -8.0728 [2.000] -3.0352 [2.000] -3.0352 [2.000] -3.0352 [2.000] -3.0352 [2.000] -[kpt 0 5 1] -3.0352 [2.000] -3.0352 [2.000] 2.7210 [2.000] 2.7210 [2.000] 2.7210 [2.000] -[kpt 0 5 2] 2.7210 [2.000] 2.7210 [2.000] 2.7210 [2.000] 5.9196 [2.000] 5.9196 [2.000] -[kpt 0 5 3] 5.9196 [2.000] 7.2226 [0.000] 7.2226 [0.000] 7.2226 [0.000] 7.2226 [0.000] -[kpt 0 5 4] 7.2226 [0.000] 9.2781 [0.000] 9.2782 [0.000] 9.2782 [0.000] +[kpt 0 5 0] -8.0728 [2.000] -3.0354 [2.000] -3.0353 [2.000] -3.0353 [2.000] -3.0353 [2.000] +[kpt 0 5 1] -3.0353 [2.000] -3.0353 [2.000] 2.7209 [2.000] 2.7210 [2.000] 2.7210 [2.000] +[kpt 0 5 2] 2.7210 [2.000] 2.7210 [2.000] 2.7211 [2.000] 5.9195 [2.000] 5.9195 [2.000] +[kpt 0 5 3] 5.9195 [2.000] 7.2224 [0.000] 7.2224 [0.000] 7.2224 [0.000] 7.2224 [0.000] +[kpt 0 5 4] 7.2224 [0.000] 9.2781 [0.000] 9.2781 [0.000] 9.2781 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 5 0] -7.7370 [2.000] -5.1468 [2.000] -2.9462 [2.000] -2.9462 [2.000] -2.9462 [2.000] -[kpt 1 5 1] -2.9462 [2.000] -0.5628 [2.000] 2.1350 [2.000] 2.1350 [2.000] 2.1350 [2.000] -[kpt 1 5 2] 2.1350 [2.000] 3.0075 [2.000] 3.0075 [2.000] 4.5328 [2.000] 5.0605 [2.000] -[kpt 1 5 3] 5.0605 [2.000] 7.1244 [0.000] 8.5719 [0.000] 8.5719 [0.000] 8.5719 [0.000] -[kpt 1 5 4] 8.5719 [0.000] 8.6694 [0.000] 10.4992 [0.000] 10.4992 [0.000] +[kpt 1 5 0] -7.7371 [2.000] -5.1469 [2.000] -2.9463 [2.000] -2.9463 [2.000] -2.9463 [2.000] +[kpt 1 5 1] -2.9463 [2.000] -0.5629 [2.000] 2.1349 [2.000] 2.1349 [2.000] 2.1350 [2.000] +[kpt 1 5 2] 2.1351 [2.000] 3.0075 [2.000] 3.0076 [2.000] 4.5327 [2.000] 5.0604 [2.000] +[kpt 1 5 3] 5.0604 [2.000] 7.1242 [0.000] 8.5716 [0.000] 8.5717 [0.000] 8.5717 [0.000] +[kpt 1 5 4] 8.5717 [0.000] 8.6693 [0.000] 10.4969 [0.000] 10.4991 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 5 0] -6.7453 [2.000] -6.7452 [2.000] -2.8487 [2.000] -2.8487 [2.000] -2.8487 [2.000] -[kpt 2 5 1] -2.8487 [2.000] 1.6643 [2.000] 1.6643 [2.000] 1.6643 [2.000] 1.6643 [2.000] -[kpt 2 5 2] 2.0553 [2.000] 2.0554 [2.000] 3.8365 [2.000] 3.8365 [2.000] 3.8368 [2.000] -[kpt 2 5 3] 3.8368 [2.000] 7.6959 [0.000] 7.6960 [0.000] 9.8792 [0.000] 9.8793 [0.000] -[kpt 2 5 4] 11.0079 [0.000] 11.0079 [0.000] 11.0079 [0.000] 11.0079 [0.000] +[kpt 2 5 0] -6.7453 [2.000] -6.7452 [2.000] -2.8488 [2.000] -2.8488 [2.000] -2.8488 [2.000] +[kpt 2 5 1] -2.8488 [2.000] 1.6643 [2.000] 1.6643 [2.000] 1.6646 [2.000] 1.6646 [2.000] +[kpt 2 5 2] 2.0552 [2.000] 2.0553 [2.000] 3.8365 [2.000] 3.8366 [2.000] 3.8367 [2.000] +[kpt 2 5 3] 3.8368 [2.000] 7.6958 [0.000] 7.6959 [0.000] 9.8790 [0.000] 9.8790 [0.000] +[kpt 2 5 4] 11.8531 [0.000] 11.8828 [0.000] 12.0009 [0.000] 12.0175 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 5 0] -7.4089 [2.000] -4.9088 [2.000] -4.9088 [2.000] -3.5455 [2.000] -2.3274 [2.000] -[kpt 3 5 1] -0.8271 [2.000] -0.8271 [2.000] 1.1590 [2.000] 2.2102 [2.000] 2.2102 [2.000] -[kpt 3 5 2] 2.8729 [2.000] 2.8729 [2.000] 3.0015 [2.000] 3.2107 [2.000] 4.1833 [2.000] -[kpt 3 5 3] 5.5985 [2.000] 7.7696 [0.000] 8.5499 [0.000] 8.5499 [0.000] 9.3142 [0.000] -[kpt 3 5 4] 9.3142 [0.000] 9.9034 [0.000] 9.9160 [0.000] 10.0714 [0.000] +[kpt 3 5 0] -7.4089 [2.000] -4.9089 [2.000] -4.9089 [2.000] -3.5456 [2.000] -2.3275 [2.000] +[kpt 3 5 1] -0.8272 [2.000] -0.8272 [2.000] 1.1591 [2.000] 2.2101 [2.000] 2.2101 [2.000] +[kpt 3 5 2] 2.8730 [2.000] 2.8730 [2.000] 3.0014 [2.000] 3.2106 [2.000] 4.1833 [2.000] +[kpt 3 5 3] 5.5984 [2.000] 7.7694 [0.000] 8.5498 [0.000] 8.5498 [0.000] 9.3140 [0.000] +[kpt 3 5 4] 9.3140 [0.000] 9.9033 [0.000] 9.9160 [0.000] 10.0713 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 5 0] -6.4440 [2.000] -6.4440 [2.000] -4.2820 [2.000] -4.2819 [2.000] -1.5451 [2.000] -[kpt 4 5 1] -1.5450 [2.000] 1.1474 [2.000] 1.1474 [2.000] 1.2485 [2.000] 1.2485 [2.000] -[kpt 4 5 2] 2.9616 [2.000] 2.9618 [2.000] 3.0769 [2.000] 3.0770 [2.000] 4.3660 [2.000] -[kpt 4 5 3] 4.3665 [2.000] 9.1094 [0.000] 9.1095 [0.000] 9.5615 [0.000] 9.5618 [0.000] -[kpt 4 5 4] 10.8486 [0.000] 10.8529 [0.000] 11.3898 [0.000] 11.3899 [0.000] +[kpt 4 5 0] -6.4441 [2.000] -6.4440 [2.000] -4.2820 [2.000] -4.2820 [2.000] -1.5452 [2.000] +[kpt 4 5 1] -1.5451 [2.000] 1.1473 [2.000] 1.1474 [2.000] 1.2484 [2.000] 1.2486 [2.000] +[kpt 4 5 2] 2.9615 [2.000] 2.9618 [2.000] 3.0769 [2.000] 3.0772 [2.000] 4.3662 [2.000] +[kpt 4 5 3] 4.3664 [2.000] 9.1092 [0.000] 9.1094 [0.000] 9.5614 [0.000] 9.5615 [0.000] +[kpt 4 5 4] 10.8499 [0.000] 10.8564 [0.000] 11.3897 [0.000] 11.3897 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -[kpt 5 5 0] -5.5774 [2.000] -5.5774 [2.000] -5.5774 [2.000] -5.5773 [2.000] -0.2506 [2.000] -[kpt 5 5 1] -0.2506 [2.000] -0.2506 [2.000] -0.2505 [2.000] 1.7953 [2.000] 1.7955 [2.000] -[kpt 5 5 2] 1.7955 [2.000] 1.7956 [2.000] 4.4521 [2.000] 4.4522 [2.000] 4.4522 [2.000] -[kpt 5 5 3] 4.4524 [2.000] 9.1694 [0.000] 9.1696 [0.000] 9.1697 [0.000] 9.1697 [0.000] -[kpt 5 5 4] 11.7508 [0.000] 11.7508 [0.000] 11.7508 [0.000] 11.7509 [0.000] +[kpt 5 5 0] -5.5775 [2.000] -5.5775 [2.000] -5.5775 [2.000] -5.5774 [2.000] -0.2507 [2.000] +[kpt 5 5 1] -0.2506 [2.000] -0.2506 [2.000] -0.2506 [2.000] 1.7954 [2.000] 1.7954 [2.000] +[kpt 5 5 2] 1.7955 [2.000] 1.7957 [2.000] 4.4520 [2.000] 4.4523 [2.000] 4.4523 [2.000] +[kpt 5 5 3] 4.4523 [2.000] 9.1693 [0.000] 9.1694 [0.000] 9.1694 [0.000] 9.1695 [0.000] +[kpt 5 5 4] 11.7507 [0.000] 11.7507 [0.000] 11.7507 [0.000] 11.7508 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 -[kpt 6 5 0] -7.0915 [2.000] -4.7622 [2.000] -4.7622 [2.000] -4.7622 [2.000] -1.3123 [2.000] -[kpt 6 5 1] -1.3123 [2.000] -1.3123 [2.000] 1.5809 [2.000] 2.0353 [2.000] 2.0353 [2.000] -[kpt 6 5 2] 2.0354 [2.000] 3.4641 [2.000] 3.4641 [2.000] 3.4641 [2.000] 5.0934 [2.000] -[kpt 6 5 3] 5.0934 [2.000] 8.1156 [0.000] 8.1156 [0.000] 8.1157 [0.000] 8.8113 [0.000] -[kpt 6 5 4] 10.2888 [0.000] 10.2888 [0.000] 11.2555 [0.000] 11.2555 [0.000] +[kpt 6 5 0] -7.0916 [2.000] -4.7623 [2.000] -4.7622 [2.000] -4.7622 [2.000] -1.3124 [2.000] +[kpt 6 5 1] -1.3124 [2.000] -1.3124 [2.000] 1.5808 [2.000] 2.0353 [2.000] 2.0354 [2.000] +[kpt 6 5 2] 2.0355 [2.000] 3.4640 [2.000] 3.4641 [2.000] 3.4641 [2.000] 5.0933 [2.000] +[kpt 6 5 3] 5.0934 [2.000] 8.1154 [0.000] 8.1154 [0.000] 8.1155 [0.000] 8.8111 [0.000] +[kpt 6 5 4] 10.2886 [0.000] 10.2887 [0.000] 11.2554 [0.000] 11.2555 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 -[kpt 7 5 0] -6.1689 [2.000] -6.1688 [2.000] -4.5852 [2.000] -4.5852 [2.000] -1.7791 [2.000] -[kpt 7 5 1] -1.7791 [2.000] -0.0044 [2.000] -0.0044 [2.000] 2.1314 [2.000] 2.1314 [2.000] -[kpt 7 5 2] 3.5423 [2.000] 3.5423 [2.000] 3.9535 [2.000] 3.9536 [2.000] 4.1695 [2.000] -[kpt 7 5 3] 4.1698 [2.000] 8.9274 [0.000] 8.9275 [0.000] 9.8112 [0.000] 9.8112 [0.000] -[kpt 7 5 4] 9.8565 [0.000] 9.8565 [0.000] 10.4876 [0.000] 10.4877 [0.000] +[kpt 7 5 0] -6.1689 [2.000] -6.1688 [2.000] -4.5853 [2.000] -4.5853 [2.000] -1.7792 [2.000] +[kpt 7 5 1] -1.7792 [2.000] -0.0045 [2.000] -0.0044 [2.000] 2.1314 [2.000] 2.1314 [2.000] +[kpt 7 5 2] 3.5423 [2.000] 3.5424 [2.000] 3.9535 [2.000] 3.9536 [2.000] 4.1695 [2.000] +[kpt 7 5 3] 4.1698 [2.000] 8.9273 [0.000] 8.9273 [0.000] 9.8110 [0.000] 9.8111 [0.000] +[kpt 7 5 4] 9.8562 [0.000] 9.8564 [0.000] 10.4873 [0.000] 10.4875 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 -[kpt 8 5 0] -5.4245 [2.000] -5.4245 [2.000] -5.4244 [2.000] -5.4244 [2.000] -1.2863 [2.000] -[kpt 8 5 1] -1.2863 [2.000] -1.2863 [2.000] -1.2863 [2.000] 3.2414 [2.000] 3.2417 [2.000] -[kpt 8 5 2] 3.2417 [2.000] 3.2418 [2.000] 4.5169 [2.000] 4.5170 [2.000] 4.5170 [2.000] -[kpt 8 5 3] 4.5171 [2.000] 9.1143 [0.000] 9.1148 [0.000] 9.1148 [0.000] 9.1155 [0.000] -[kpt 8 5 4] 10.6703 [0.000] 10.6703 [0.000] 10.6703 [0.000] 10.6703 [0.000] +[kpt 8 5 0] -5.4245 [2.000] -5.4245 [2.000] -5.4245 [2.000] -5.4244 [2.000] -1.2863 [2.000] +[kpt 8 5 1] -1.2863 [2.000] -1.2863 [2.000] -1.2862 [2.000] 3.2415 [2.000] 3.2416 [2.000] +[kpt 8 5 2] 3.2416 [2.000] 3.2419 [2.000] 4.5169 [2.000] 4.5170 [2.000] 4.5171 [2.000] +[kpt 8 5 3] 4.5171 [2.000] 9.1142 [0.000] 9.1145 [0.000] 9.1146 [0.000] 9.1150 [0.000] +[kpt 8 5 4] 10.6701 [0.000] 10.6701 [0.000] 10.6702 [0.000] 10.6702 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 -[kpt 9 5 0] -5.2398 [2.000] -5.2398 [2.000] -5.2398 [2.000] -5.2397 [2.000] -1.9762 [2.000] -[kpt 9 5 1] -1.9761 [2.000] -1.9761 [2.000] -1.9761 [2.000] 4.5861 [2.000] 4.5861 [2.000] +[kpt 9 5 0] -5.2399 [2.000] -5.2399 [2.000] -5.2399 [2.000] -5.2397 [2.000] -1.9762 [2.000] +[kpt 9 5 1] -1.9762 [2.000] -1.9761 [2.000] -1.9761 [2.000] 4.5860 [2.000] 4.5860 [2.000] [kpt 9 5 2] 4.5861 [2.000] 4.5861 [2.000] 4.5861 [2.000] 4.5861 [2.000] 4.5861 [2.000] -[kpt 9 5 3] 4.5861 [2.000] 8.2889 [0.000] 8.2892 [0.000] 8.2892 [0.000] 8.2892 [0.000] -[kpt 9 5 4] 10.0785 [0.000] 10.0785 [0.000] 10.0785 [0.000] 10.0785 [0.000] +[kpt 9 5 3] 4.5861 [2.000] 8.2887 [0.000] 8.2890 [0.000] 8.2890 [0.000] 8.2890 [0.000] +[kpt 9 5 4] 10.0783 [0.000] 10.0783 [0.000] 10.0783 [0.000] 10.0783 [0.000] Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 5/100 step time: 0.26 scf time: 27.63 secs RMS[dV]: 7.84e-06 ] + quench: [md: 0/100 scf: 5/100 step time: 0.45 scf time: 35.83 secs RMS[dV]: 8.70e-06 ] -average potential = 2.11e-16 +average potential = 3.29e-16 -Diagonalization using lapack for step=6 count=166 +Diagonalization using lapack for step=6 count=171 -Diagonalization using lapack for step=6 count=167 +Diagonalization using lapack for step=6 count=172 -Diagonalization using lapack for step=6 count=168 +Diagonalization using lapack for step=6 count=173 -Diagonalization using lapack for step=6 count=169 +Diagonalization using lapack for step=6 count=174 -Diagonalization using lapack for step=6 count=170 +Diagonalization using lapack for step=6 count=175 -FERMI ENERGY = 5.91963656 eV -@@ EIGENVALUE SUM = 0.196067 Ha +FERMI ENERGY = 5.91955422 eV +@@ EIGENVALUE SUM = 0.196034 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.225602 Ha -@@ VXC = -10.474446 Ha -@@ EXC = -7.986788 Ha -@@ FOCK = -1.760520 Ha -@@ TOTAL ENERGY = -31.580875 Ha -@@ estimated error = 2.33e-09 Ha +@@ ELECTROSTATIC = -2.225617 Ha +@@ VXC = -10.474456 Ha +@@ EXC = -7.986796 Ha +@@ FOCK = -1.760583 Ha +@@ TOTAL ENERGY = -31.580857 Ha +@@ estimated error = 2.79e-09 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 6/100 step time: 0.26 scf time: 27.89 secs RMS[dV]: 4.01e-06 ] + quench: [md: 0/100 scf: 6/100 step time: 0.45 scf time: 36.28 secs RMS[dV]: 4.53e-06 ] -average potential = -1.07e-16 +average potential = 4.28e-16 -Diagonalization using lapack for step=7 count=171 +Diagonalization using lapack for step=7 count=176 -Diagonalization using lapack for step=7 count=172 +Diagonalization using lapack for step=7 count=177 -Diagonalization using lapack for step=7 count=173 +Diagonalization using lapack for step=7 count=178 -Diagonalization using lapack for step=7 count=174 +Diagonalization using lapack for step=7 count=179 -Diagonalization using lapack for step=7 count=175 +Diagonalization using lapack for step=7 count=180 -FERMI ENERGY = 5.91965538 eV -@@ EIGENVALUE SUM = 0.196084 Ha +FERMI ENERGY = 5.91957727 eV +@@ EIGENVALUE SUM = 0.196055 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.225624 Ha -@@ VXC = -10.474459 Ha -@@ EXC = -7.986797 Ha -@@ FOCK = -1.760520 Ha -@@ TOTAL ENERGY = -31.580874 Ha -@@ estimated error = 6.58e-10 Ha +@@ ELECTROSTATIC = -2.225643 Ha +@@ VXC = -10.474472 Ha +@@ EXC = -7.986806 Ha +@@ FOCK = -1.760583 Ha +@@ TOTAL ENERGY = -31.580857 Ha +@@ estimated error = 8.07e-10 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 7/100 step time: 0.27 scf time: 28.16 secs RMS[dV]: 2.10e-06 ] + quench: [md: 0/100 scf: 7/100 step time: 0.49 scf time: 36.77 secs RMS[dV]: 2.40e-06 ] - Finished EXX inner loop in 8 scf steps, exx step time = 7.84, vexx_rms = 9.67e-06, total energy = -31.580874 Ha + Finished EXX inner loop in 8 scf steps, exx step time = 9.46, vexx_rms = 9.70e-06, total energy = -31.580857 Ha -Diagonalization using lapack for step=0 count=176 +Diagonalization using lapack for step=0 count=181 -Diagonalization using lapack for step=0 count=177 +Diagonalization using lapack for step=0 count=182 -Diagonalization using lapack for step=0 count=178 +Diagonalization using lapack for step=0 count=183 -Diagonalization using lapack for step=0 count=179 +Diagonalization using lapack for step=0 count=184 -Diagonalization using lapack for step=0 count=180 +Diagonalization using lapack for step=0 count=185 -FERMI ENERGY = 5.91792726 eV -@@ EIGENVALUE SUM = 0.195497 Ha +FERMI ENERGY = 5.91784608 eV +@@ EIGENVALUE SUM = 0.195446 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.225636 Ha -@@ VXC = -10.474467 Ha -@@ EXC = -7.986802 Ha -@@ FOCK = -1.761891 Ha -@@ TOTAL ENERGY = -31.580100 Ha +@@ ELECTROSTATIC = -2.225657 Ha +@@ VXC = -10.474480 Ha +@@ EXC = -7.986811 Ha +@@ FOCK = -1.761905 Ha +@@ TOTAL ENERGY = -31.580155 Ha @@ estimated error = **************** Charge density mixing: Linear with a constant of 0.50 WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.3 Mb -WriteData: writing took 0.0 seconds, writing speed 1817.158 Mbps +WriteData: total size of each of the 8 files = 3.5 Mb +WriteData: writing took 0.0 seconds, writing speed 823.895 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 0 0] -8.0725 [2.000] -3.0355 [2.000] -3.0355 [2.000] -3.0355 [2.000] -3.0355 [2.000] -[kpt 0 0 1] -3.0355 [2.000] -3.0355 [2.000] 2.7203 [2.000] 2.7203 [2.000] 2.7203 [2.000] -[kpt 0 0 2] 2.7203 [2.000] 2.7203 [2.000] 2.7203 [2.000] 5.9179 [2.000] 5.9179 [2.000] -[kpt 0 0 3] 5.9179 [2.000] 7.2235 [0.000] 7.2235 [0.000] 7.2235 [0.000] 7.2235 [0.000] -[kpt 0 0 4] 7.2235 [0.000] 9.2789 [0.000] 9.2790 [0.000] 9.2790 [0.000] +[kpt 0 0 0] -8.0725 [2.000] -3.0356 [2.000] -3.0356 [2.000] -3.0356 [2.000] -3.0356 [2.000] +[kpt 0 0 1] -3.0356 [2.000] -3.0356 [2.000] 2.7203 [2.000] 2.7203 [2.000] 2.7203 [2.000] +[kpt 0 0 2] 2.7203 [2.000] 2.7203 [2.000] 2.7204 [2.000] 5.9178 [2.000] 5.9178 [2.000] +[kpt 0 0 3] 5.9178 [2.000] 7.2233 [0.000] 7.2233 [0.000] 7.2233 [0.000] 7.2233 [0.000] +[kpt 0 0 4] 7.2233 [0.000] 9.2788 [0.000] 9.2789 [0.000] 9.2789 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 0 0] -7.7367 [2.000] -5.1468 [2.000] -2.9465 [2.000] -2.9465 [2.000] -2.9465 [2.000] -[kpt 1 0 1] -2.9465 [2.000] -0.5634 [2.000] 2.1346 [2.000] 2.1346 [2.000] 2.1346 [2.000] -[kpt 1 0 2] 2.1346 [2.000] 3.0069 [2.000] 3.0069 [2.000] 4.5312 [2.000] 5.0593 [2.000] -[kpt 1 0 3] 5.0593 [2.000] 7.1253 [0.000] 8.5724 [0.000] 8.5724 [0.000] 8.5724 [0.000] -[kpt 1 0 4] 8.5724 [0.000] 8.6702 [0.000] 10.4995 [0.000] 10.4995 [0.000] +[kpt 1 0 0] -7.7368 [2.000] -5.1469 [2.000] -2.9466 [2.000] -2.9466 [2.000] -2.9466 [2.000] +[kpt 1 0 1] -2.9466 [2.000] -0.5635 [2.000] 2.1346 [2.000] 2.1346 [2.000] 2.1346 [2.000] +[kpt 1 0 2] 2.1346 [2.000] 3.0068 [2.000] 3.0069 [2.000] 4.5311 [2.000] 5.0592 [2.000] +[kpt 1 0 3] 5.0593 [2.000] 7.1252 [0.000] 8.5722 [0.000] 8.5722 [0.000] 8.5722 [0.000] +[kpt 1 0 4] 8.5722 [0.000] 8.6702 [0.000] 10.4943 [0.000] 10.4993 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 0 0] -6.7451 [2.000] -6.7450 [2.000] -2.8491 [2.000] -2.8491 [2.000] -2.8491 [2.000] -[kpt 2 0 1] -2.8491 [2.000] 1.6642 [2.000] 1.6642 [2.000] 1.6642 [2.000] 1.6642 [2.000] -[kpt 2 0 2] 2.0545 [2.000] 2.0545 [2.000] 3.8357 [2.000] 3.8357 [2.000] 3.8358 [2.000] -[kpt 2 0 3] 3.8358 [2.000] 7.6968 [0.000] 7.6969 [0.000] 9.8800 [0.000] 9.8800 [0.000] -[kpt 2 0 4] 11.0078 [0.000] 11.0078 [0.000] 11.0078 [0.000] 11.0078 [0.000] +[kpt 2 0 0] -6.7452 [2.000] -6.7450 [2.000] -2.8492 [2.000] -2.8492 [2.000] -2.8492 [2.000] +[kpt 2 0 1] -2.8492 [2.000] 1.6642 [2.000] 1.6642 [2.000] 1.6642 [2.000] 1.6642 [2.000] +[kpt 2 0 2] 2.0544 [2.000] 2.0544 [2.000] 3.8357 [2.000] 3.8357 [2.000] 3.8358 [2.000] +[kpt 2 0 3] 3.8358 [2.000] 7.6967 [0.000] 7.6968 [0.000] 9.8797 [0.000] 9.8797 [0.000] +[kpt 2 0 4] 11.7949 [0.000] 11.8285 [0.000] 11.9884 [0.000] 12.0146 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 0 0] -7.4086 [2.000] -4.9089 [2.000] -4.9089 [2.000] -3.5458 [2.000] -2.3277 [2.000] -[kpt 3 0 1] -0.8276 [2.000] -0.8276 [2.000] 1.1588 [2.000] 2.2098 [2.000] 2.2098 [2.000] -[kpt 3 0 2] 2.8724 [2.000] 2.8724 [2.000] 3.0005 [2.000] 3.2099 [2.000] 4.1825 [2.000] -[kpt 3 0 3] 5.5969 [2.000] 7.7705 [0.000] 8.5504 [0.000] 8.5504 [0.000] 9.3147 [0.000] -[kpt 3 0 4] 9.3147 [0.000] 9.9042 [0.000] 9.9161 [0.000] 10.0714 [0.000] +[kpt 3 0 0] -7.4087 [2.000] -4.9090 [2.000] -4.9090 [2.000] -3.5459 [2.000] -2.3278 [2.000] +[kpt 3 0 1] -0.8277 [2.000] -0.8277 [2.000] 1.1589 [2.000] 2.2098 [2.000] 2.2098 [2.000] +[kpt 3 0 2] 2.8724 [2.000] 2.8724 [2.000] 3.0004 [2.000] 3.2099 [2.000] 4.1825 [2.000] +[kpt 3 0 3] 5.5969 [2.000] 7.7703 [0.000] 8.5503 [0.000] 8.5503 [0.000] 9.3145 [0.000] +[kpt 3 0 4] 9.3145 [0.000] 9.9041 [0.000] 9.9160 [0.000] 10.0712 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 0 0] -6.4439 [2.000] -6.4438 [2.000] -4.2821 [2.000] -4.2821 [2.000] -1.5455 [2.000] -[kpt 4 0 1] -1.5455 [2.000] 1.1467 [2.000] 1.1468 [2.000] 1.2485 [2.000] 1.2485 [2.000] -[kpt 4 0 2] 2.9611 [2.000] 2.9612 [2.000] 3.0764 [2.000] 3.0765 [2.000] 4.3652 [2.000] -[kpt 4 0 3] 4.3652 [2.000] 9.1098 [0.000] 9.1099 [0.000] 9.5618 [0.000] 9.5619 [0.000] -[kpt 4 0 4] 10.8472 [0.000] 10.8532 [0.000] 11.3897 [0.000] 11.3898 [0.000] +[kpt 4 0 0] -6.4440 [2.000] -6.4438 [2.000] -4.2822 [2.000] -4.2822 [2.000] -1.5455 [2.000] +[kpt 4 0 1] -1.5455 [2.000] 1.1466 [2.000] 1.1467 [2.000] 1.2484 [2.000] 1.2485 [2.000] +[kpt 4 0 2] 2.9611 [2.000] 2.9611 [2.000] 3.0764 [2.000] 3.0765 [2.000] 4.3652 [2.000] +[kpt 4 0 3] 4.3652 [2.000] 9.1096 [0.000] 9.1098 [0.000] 9.5616 [0.000] 9.5617 [0.000] +[kpt 4 0 4] 10.8489 [0.000] 10.8566 [0.000] 11.3895 [0.000] 11.3896 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -[kpt 5 0 0] -5.5774 [2.000] -5.5774 [2.000] -5.5774 [2.000] -5.5773 [2.000] -0.2511 [2.000] +[kpt 5 0 0] -5.5775 [2.000] -5.5775 [2.000] -5.5775 [2.000] -5.5773 [2.000] -0.2512 [2.000] [kpt 5 0 1] -0.2511 [2.000] -0.2511 [2.000] -0.2511 [2.000] 1.7952 [2.000] 1.7952 [2.000] [kpt 5 0 2] 1.7952 [2.000] 1.7952 [2.000] 4.4511 [2.000] 4.4511 [2.000] 4.4511 [2.000] -[kpt 5 0 3] 4.4511 [2.000] 9.1702 [0.000] 9.1702 [0.000] 9.1704 [0.000] 9.1704 [0.000] -[kpt 5 0 4] 11.7514 [0.000] 11.7515 [0.000] 11.7515 [0.000] 11.7515 [0.000] +[kpt 5 0 3] 4.4511 [2.000] 9.1700 [0.000] 9.1701 [0.000] 9.1702 [0.000] 9.1702 [0.000] +[kpt 5 0 4] 11.7513 [0.000] 11.7514 [0.000] 11.7514 [0.000] 11.7514 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 -[kpt 6 0 0] -7.0913 [2.000] -4.7623 [2.000] -4.7623 [2.000] -4.7623 [2.000] -1.3127 [2.000] -[kpt 6 0 1] -1.3127 [2.000] -1.3127 [2.000] 1.5803 [2.000] 2.0351 [2.000] 2.0351 [2.000] -[kpt 6 0 2] 2.0351 [2.000] 3.4633 [2.000] 3.4633 [2.000] 3.4633 [2.000] 5.0921 [2.000] -[kpt 6 0 3] 5.0921 [2.000] 8.1165 [0.000] 8.1165 [0.000] 8.1165 [0.000] 8.8119 [0.000] -[kpt 6 0 4] 10.2893 [0.000] 10.2893 [0.000] 11.2553 [0.000] 11.2553 [0.000] +[kpt 6 0 0] -7.0914 [2.000] -4.7624 [2.000] -4.7624 [2.000] -4.7624 [2.000] -1.3128 [2.000] +[kpt 6 0 1] -1.3128 [2.000] -1.3128 [2.000] 1.5802 [2.000] 2.0350 [2.000] 2.0350 [2.000] +[kpt 6 0 2] 2.0350 [2.000] 3.4633 [2.000] 3.4633 [2.000] 3.4633 [2.000] 5.0920 [2.000] +[kpt 6 0 3] 5.0920 [2.000] 8.1163 [0.000] 8.1163 [0.000] 8.1163 [0.000] 8.8117 [0.000] +[kpt 6 0 4] 10.2892 [0.000] 10.2892 [0.000] 11.2551 [0.000] 11.2551 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 -[kpt 7 0 0] -6.1688 [2.000] -6.1687 [2.000] -4.5854 [2.000] -4.5854 [2.000] -1.7793 [2.000] -[kpt 7 0 1] -1.7793 [2.000] -0.0048 [2.000] -0.0048 [2.000] 2.1311 [2.000] 2.1311 [2.000] +[kpt 7 0 0] -6.1689 [2.000] -6.1687 [2.000] -4.5855 [2.000] -4.5855 [2.000] -1.7794 [2.000] +[kpt 7 0 1] -1.7794 [2.000] -0.0049 [2.000] -0.0049 [2.000] 2.1310 [2.000] 2.1310 [2.000] [kpt 7 0 2] 3.5416 [2.000] 3.5417 [2.000] 3.9527 [2.000] 3.9527 [2.000] 4.1687 [2.000] -[kpt 7 0 3] 4.1687 [2.000] 8.9279 [0.000] 8.9280 [0.000] 9.8116 [0.000] 9.8116 [0.000] -[kpt 7 0 4] 9.8568 [0.000] 9.8568 [0.000] 10.4876 [0.000] 10.4877 [0.000] +[kpt 7 0 3] 4.1687 [2.000] 8.9278 [0.000] 8.9278 [0.000] 9.8114 [0.000] 9.8114 [0.000] +[kpt 7 0 4] 9.8566 [0.000] 9.8567 [0.000] 10.4874 [0.000] 10.4875 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 -[kpt 8 0 0] -5.4245 [2.000] -5.4245 [2.000] -5.4244 [2.000] -5.4243 [2.000] -1.2864 [2.000] +[kpt 8 0 0] -5.4245 [2.000] -5.4245 [2.000] -5.4245 [2.000] -5.4244 [2.000] -1.2864 [2.000] [kpt 8 0 1] -1.2864 [2.000] -1.2864 [2.000] -1.2864 [2.000] 3.2410 [2.000] 3.2410 [2.000] [kpt 8 0 2] 3.2410 [2.000] 3.2410 [2.000] 4.5159 [2.000] 4.5159 [2.000] 4.5159 [2.000] -[kpt 8 0 3] 4.5159 [2.000] 9.1149 [0.000] 9.1151 [0.000] 9.1151 [0.000] 9.1152 [0.000] -[kpt 8 0 4] 10.6706 [0.000] 10.6706 [0.000] 10.6708 [0.000] 10.6709 [0.000] +[kpt 8 0 3] 4.5159 [2.000] 9.1147 [0.000] 9.1149 [0.000] 9.1150 [0.000] 9.1150 [0.000] +[kpt 8 0 4] 10.6706 [0.000] 10.6706 [0.000] 10.6707 [0.000] 10.6707 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 -[kpt 9 0 0] -5.2399 [2.000] -5.2399 [2.000] -5.2399 [2.000] -5.2398 [2.000] -1.9761 [2.000] +[kpt 9 0 0] -5.2400 [2.000] -5.2400 [2.000] -5.2400 [2.000] -5.2398 [2.000] -1.9761 [2.000] [kpt 9 0 1] -1.9761 [2.000] -1.9761 [2.000] -1.9761 [2.000] 4.5849 [2.000] 4.5849 [2.000] [kpt 9 0 2] 4.5849 [2.000] 4.5849 [2.000] 4.5849 [2.000] 4.5849 [2.000] 4.5849 [2.000] -[kpt 9 0 3] 4.5849 [2.000] 8.2896 [0.000] 8.2899 [0.000] 8.2899 [0.000] 8.2899 [0.000] -[kpt 9 0 4] 10.0791 [0.000] 10.0791 [0.000] 10.0791 [0.000] 10.0791 [0.000] +[kpt 9 0 3] 4.5849 [2.000] 8.2895 [0.000] 8.2898 [0.000] 8.2898 [0.000] 8.2898 [0.000] +[kpt 9 0 4] 10.0790 [0.000] 10.0790 [0.000] 10.0790 [0.000] 10.0790 [0.000] Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 0/100 step time: 0.27 scf time: 34.16 secs RMS[dV]: 4.92e-07 ] + quench: [md: 0/100 scf: 0/100 step time: 0.45 scf time: 42.98 secs RMS[dV]: 5.54e-07 ] -average potential = 6.27e-17 +average potential = -6.58e-17 -Diagonalization using lapack for step=1 count=181 +Diagonalization using lapack for step=1 count=186 -Diagonalization using lapack for step=1 count=182 +Diagonalization using lapack for step=1 count=187 -Diagonalization using lapack for step=1 count=183 +Diagonalization using lapack for step=1 count=188 -Diagonalization using lapack for step=1 count=184 +Diagonalization using lapack for step=1 count=189 -Diagonalization using lapack for step=1 count=185 +Diagonalization using lapack for step=1 count=190 -FERMI ENERGY = 5.91819258 eV -@@ EIGENVALUE SUM = 0.195713 Ha +FERMI ENERGY = 5.91810299 eV +@@ EIGENVALUE SUM = 0.195653 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.225923 Ha -@@ VXC = -10.474616 Ha -@@ EXC = -7.986902 Ha -@@ FOCK = -1.761891 Ha -@@ TOTAL ENERGY = -31.580122 Ha -@@ estimated error = 4.40e-08 Ha +@@ ELECTROSTATIC = -2.225935 Ha +@@ VXC = -10.474625 Ha +@@ EXC = -7.986908 Ha +@@ FOCK = -1.761905 Ha +@@ TOTAL ENERGY = -31.580177 Ha +@@ estimated error = 4.15e-08 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 1/100 step time: 0.27 scf time: 34.43 secs RMS[dV]: 2.09e-05 ] + quench: [md: 0/100 scf: 1/100 step time: 0.51 scf time: 43.49 secs RMS[dV]: 2.02e-05 ] -average potential = -1.08e-16 +average potential = 5.47e-16 -Diagonalization using lapack for step=2 count=186 +Diagonalization using lapack for step=2 count=191 -Diagonalization using lapack for step=2 count=187 +Diagonalization using lapack for step=2 count=192 -Diagonalization using lapack for step=2 count=188 +Diagonalization using lapack for step=2 count=193 -Diagonalization using lapack for step=2 count=189 +Diagonalization using lapack for step=2 count=194 -Diagonalization using lapack for step=2 count=190 +Diagonalization using lapack for step=2 count=195 -FERMI ENERGY = 5.91834774 eV -@@ EIGENVALUE SUM = 0.195853 Ha +FERMI ENERGY = 5.91825951 eV +@@ EIGENVALUE SUM = 0.195794 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226100 Ha -@@ VXC = -10.474711 Ha -@@ EXC = -7.986964 Ha -@@ FOCK = -1.761891 Ha -@@ TOTAL ENERGY = -31.580127 Ha -@@ estimated error = 1.85e-08 Ha +@@ ELECTROSTATIC = -2.226113 Ha +@@ VXC = -10.474720 Ha +@@ EXC = -7.986971 Ha +@@ FOCK = -1.761905 Ha +@@ TOTAL ENERGY = -31.580182 Ha +@@ estimated error = 1.86e-08 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 2/100 step time: 0.26 scf time: 34.69 secs RMS[dV]: 1.28e-05 ] + quench: [md: 0/100 scf: 2/100 step time: 0.46 scf time: 43.96 secs RMS[dV]: 1.29e-05 ] -average potential = -4.64e-17 +average potential = 3.74e-16 -Diagonalization using lapack for step=3 count=191 +Diagonalization using lapack for step=3 count=196 -Diagonalization using lapack for step=3 count=192 +Diagonalization using lapack for step=3 count=197 -Diagonalization using lapack for step=3 count=193 +Diagonalization using lapack for step=3 count=198 -Diagonalization using lapack for step=3 count=194 +Diagonalization using lapack for step=3 count=199 -Diagonalization using lapack for step=3 count=195 +Diagonalization using lapack for step=3 count=200 -FERMI ENERGY = 5.91842779 eV -@@ EIGENVALUE SUM = 0.195926 Ha +FERMI ENERGY = 5.91834420 eV +@@ EIGENVALUE SUM = 0.195871 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226192 Ha -@@ VXC = -10.474761 Ha -@@ EXC = -7.986997 Ha -@@ FOCK = -1.761891 Ha -@@ TOTAL ENERGY = -31.580129 Ha -@@ estimated error = 5.64e-09 Ha +@@ ELECTROSTATIC = -2.226211 Ha +@@ VXC = -10.474773 Ha +@@ EXC = -7.987006 Ha +@@ FOCK = -1.761905 Ha +@@ TOTAL ENERGY = -31.580184 Ha +@@ estimated error = 6.08e-09 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 3/100 step time: 0.26 scf time: 34.96 secs RMS[dV]: 6.79e-06 ] + quench: [md: 0/100 scf: 3/100 step time: 0.44 scf time: 44.40 secs RMS[dV]: 7.15e-06 ] -average potential = 4.05e-16 +average potential = -1.62e-16 -Diagonalization using lapack for step=4 count=196 +Diagonalization using lapack for step=4 count=201 -Diagonalization using lapack for step=4 count=197 +Diagonalization using lapack for step=4 count=202 -Diagonalization using lapack for step=4 count=198 +Diagonalization using lapack for step=4 count=203 -Diagonalization using lapack for step=4 count=199 +Diagonalization using lapack for step=4 count=204 -Diagonalization using lapack for step=4 count=200 +Diagonalization using lapack for step=4 count=205 -FERMI ENERGY = 5.91846494 eV -@@ EIGENVALUE SUM = 0.195960 Ha +FERMI ENERGY = 5.91838529 eV +@@ EIGENVALUE SUM = 0.195909 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226237 Ha -@@ VXC = -10.474786 Ha -@@ EXC = -7.987014 Ha -@@ FOCK = -1.761891 Ha -@@ TOTAL ENERGY = -31.580131 Ha -@@ estimated error = 1.55e-09 Ha +@@ ELECTROSTATIC = -2.226260 Ha +@@ VXC = -10.474801 Ha +@@ EXC = -7.987024 Ha +@@ FOCK = -1.761905 Ha +@@ TOTAL ENERGY = -31.580186 Ha +@@ estimated error = 1.76e-09 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 4/100 step time: 0.27 scf time: 35.22 secs RMS[dV]: 3.43e-06 ] + quench: [md: 0/100 scf: 4/100 step time: 0.45 scf time: 44.85 secs RMS[dV]: 3.73e-06 ] -average potential = 2.24e-16 +average potential = 6.78e-17 -Diagonalization using lapack for step=5 count=201 +Diagonalization using lapack for step=5 count=206 -Diagonalization using lapack for step=5 count=202 +Diagonalization using lapack for step=5 count=207 -Diagonalization using lapack for step=5 count=203 +Diagonalization using lapack for step=5 count=208 -Diagonalization using lapack for step=5 count=204 +Diagonalization using lapack for step=5 count=209 -Diagonalization using lapack for step=5 count=205 +Diagonalization using lapack for step=5 count=210 -FERMI ENERGY = 5.91848354 eV -@@ EIGENVALUE SUM = 0.195977 Ha +FERMI ENERGY = 5.91840665 eV +@@ EIGENVALUE SUM = 0.195929 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226259 Ha -@@ VXC = -10.474799 Ha -@@ EXC = -7.987022 Ha -@@ FOCK = -1.761891 Ha -@@ TOTAL ENERGY = -31.580131 Ha -@@ estimated error = 4.18e-10 Ha +@@ ELECTROSTATIC = -2.226284 Ha +@@ VXC = -10.474815 Ha +@@ EXC = -7.987033 Ha +@@ FOCK = -1.761905 Ha +@@ TOTAL ENERGY = -31.580186 Ha +@@ estimated error = 4.93e-10 Ha Charge density mixing: Linear with a constant of 0.50 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 5 0] -8.0721 [2.000] -3.0350 [2.000] -3.0350 [2.000] -3.0350 [2.000] -3.0350 [2.000] -[kpt 0 5 1] -3.0350 [2.000] -3.0350 [2.000] 2.7207 [2.000] 2.7208 [2.000] 2.7208 [2.000] -[kpt 0 5 2] 2.7208 [2.000] 2.7208 [2.000] 2.7208 [2.000] 5.9185 [2.000] 5.9185 [2.000] -[kpt 0 5 3] 5.9185 [2.000] 7.2237 [0.000] 7.2237 [0.000] 7.2237 [0.000] 7.2237 [0.000] -[kpt 0 5 4] 7.2237 [0.000] 9.2792 [0.000] 9.2792 [0.000] 9.2792 [0.000] +[kpt 0 5 0] -8.0721 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] +[kpt 0 5 1] -3.0351 [2.000] -3.0351 [2.000] 2.7207 [2.000] 2.7207 [2.000] 2.7208 [2.000] +[kpt 0 5 2] 2.7208 [2.000] 2.7208 [2.000] 2.7208 [2.000] 5.9184 [2.000] 5.9184 [2.000] +[kpt 0 5 3] 5.9184 [2.000] 7.2235 [0.000] 7.2235 [0.000] 7.2235 [0.000] 7.2235 [0.000] +[kpt 0 5 4] 7.2235 [0.000] 9.2790 [0.000] 9.2792 [0.000] 9.2792 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 5 0] -7.7363 [2.000] -5.1464 [2.000] -2.9460 [2.000] -2.9460 [2.000] -2.9460 [2.000] -[kpt 1 5 1] -2.9460 [2.000] -0.5629 [2.000] 2.1350 [2.000] 2.1350 [2.000] 2.1350 [2.000] -[kpt 1 5 2] 2.1350 [2.000] 3.0073 [2.000] 3.0073 [2.000] 4.5318 [2.000] 5.0598 [2.000] -[kpt 1 5 3] 5.0598 [2.000] 7.1255 [0.000] 8.5726 [0.000] 8.5726 [0.000] 8.5726 [0.000] -[kpt 1 5 4] 8.5726 [0.000] 8.6705 [0.000] 10.4998 [0.000] 10.4998 [0.000] +[kpt 1 5 0] -7.7364 [2.000] -5.1465 [2.000] -2.9461 [2.000] -2.9461 [2.000] -2.9461 [2.000] +[kpt 1 5 1] -2.9461 [2.000] -0.5630 [2.000] 2.1349 [2.000] 2.1349 [2.000] 2.1350 [2.000] +[kpt 1 5 2] 2.1350 [2.000] 3.0073 [2.000] 3.0073 [2.000] 4.5317 [2.000] 5.0597 [2.000] +[kpt 1 5 3] 5.0597 [2.000] 7.1253 [0.000] 8.5724 [0.000] 8.5724 [0.000] 8.5724 [0.000] +[kpt 1 5 4] 8.5724 [0.000] 8.6704 [0.000] 10.4841 [0.000] 10.4997 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 5 0] -6.7447 [2.000] -6.7446 [2.000] -2.8486 [2.000] -2.8486 [2.000] -2.8486 [2.000] -[kpt 2 5 1] -2.8486 [2.000] 1.6645 [2.000] 1.6645 [2.000] 1.6645 [2.000] 1.6645 [2.000] -[kpt 2 5 2] 2.0550 [2.000] 2.0550 [2.000] 3.8361 [2.000] 3.8362 [2.000] 3.8362 [2.000] -[kpt 2 5 3] 3.8362 [2.000] 7.6970 [0.000] 7.6971 [0.000] 9.8802 [0.000] 9.8802 [0.000] -[kpt 2 5 4] 11.0080 [0.000] 11.0080 [0.000] 11.0080 [0.000] 11.0080 [0.000] +[kpt 2 5 0] -6.7448 [2.000] -6.7446 [2.000] -2.8487 [2.000] -2.8487 [2.000] -2.8487 [2.000] +[kpt 2 5 1] -2.8487 [2.000] 1.6645 [2.000] 1.6645 [2.000] 1.6646 [2.000] 1.6646 [2.000] +[kpt 2 5 2] 2.0549 [2.000] 2.0549 [2.000] 3.8361 [2.000] 3.8362 [2.000] 3.8362 [2.000] +[kpt 2 5 3] 3.8362 [2.000] 7.6969 [0.000] 7.6970 [0.000] 9.8799 [0.000] 9.8799 [0.000] +[kpt 2 5 4] 11.7324 [0.000] 11.7721 [0.000] 11.9781 [0.000] 12.0130 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 5 0] -7.4082 [2.000] -4.9085 [2.000] -4.9085 [2.000] -3.5453 [2.000] -2.3273 [2.000] -[kpt 3 5 1] -0.8272 [2.000] -0.8272 [2.000] 1.1591 [2.000] 2.2102 [2.000] 2.2102 [2.000] -[kpt 3 5 2] 2.8728 [2.000] 2.8728 [2.000] 3.0010 [2.000] 3.2103 [2.000] 4.1829 [2.000] -[kpt 3 5 3] 5.5974 [2.000] 7.7707 [0.000] 8.5507 [0.000] 8.5507 [0.000] 9.3149 [0.000] -[kpt 3 5 4] 9.3149 [0.000] 9.9045 [0.000] 9.9164 [0.000] 10.0717 [0.000] +[kpt 3 5 0] -7.4083 [2.000] -4.9085 [2.000] -4.9085 [2.000] -3.5454 [2.000] -2.3273 [2.000] +[kpt 3 5 1] -0.8272 [2.000] -0.8272 [2.000] 1.1592 [2.000] 2.2101 [2.000] 2.2101 [2.000] +[kpt 3 5 2] 2.8728 [2.000] 2.8728 [2.000] 3.0009 [2.000] 3.2103 [2.000] 4.1829 [2.000] +[kpt 3 5 3] 5.5974 [2.000] 7.7705 [0.000] 8.5505 [0.000] 8.5505 [0.000] 9.3146 [0.000] +[kpt 3 5 4] 9.3146 [0.000] 9.9044 [0.000] 9.9164 [0.000] 10.0715 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 5 0] -6.4435 [2.000] -6.4434 [2.000] -4.2817 [2.000] -4.2817 [2.000] -1.5450 [2.000] -[kpt 4 5 1] -1.5450 [2.000] 1.1472 [2.000] 1.1472 [2.000] 1.2487 [2.000] 1.2488 [2.000] -[kpt 4 5 2] 2.9615 [2.000] 2.9615 [2.000] 3.0768 [2.000] 3.0768 [2.000] 4.3656 [2.000] -[kpt 4 5 3] 4.3657 [2.000] 9.1101 [0.000] 9.1102 [0.000] 9.5620 [0.000] 9.5622 [0.000] -[kpt 4 5 4] 10.8479 [0.000] 10.8516 [0.000] 11.3900 [0.000] 11.3900 [0.000] +[kpt 4 5 0] -6.4436 [2.000] -6.4434 [2.000] -4.2818 [2.000] -4.2817 [2.000] -1.5451 [2.000] +[kpt 4 5 1] -1.5451 [2.000] 1.1471 [2.000] 1.1471 [2.000] 1.2487 [2.000] 1.2488 [2.000] +[kpt 4 5 2] 2.9614 [2.000] 2.9615 [2.000] 3.0768 [2.000] 3.0769 [2.000] 4.3656 [2.000] +[kpt 4 5 3] 4.3657 [2.000] 9.1099 [0.000] 9.1101 [0.000] 9.5618 [0.000] 9.5619 [0.000] +[kpt 4 5 4] 10.8491 [0.000] 10.8550 [0.000] 11.3898 [0.000] 11.3899 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -[kpt 5 5 0] -5.5770 [2.000] -5.5770 [2.000] -5.5770 [2.000] -5.5769 [2.000] -0.2506 [2.000] -[kpt 5 5 1] -0.2506 [2.000] -0.2506 [2.000] -0.2506 [2.000] 1.7955 [2.000] 1.7955 [2.000] -[kpt 5 5 2] 1.7955 [2.000] 1.7955 [2.000] 4.4516 [2.000] 4.4516 [2.000] 4.4516 [2.000] -[kpt 5 5 3] 4.4516 [2.000] 9.1704 [0.000] 9.1705 [0.000] 9.1706 [0.000] 9.1706 [0.000] -[kpt 5 5 4] 11.7517 [0.000] 11.7517 [0.000] 11.7517 [0.000] 11.7518 [0.000] +[kpt 5 5 0] -5.5771 [2.000] -5.5771 [2.000] -5.5771 [2.000] -5.5769 [2.000] -0.2507 [2.000] +[kpt 5 5 1] -0.2507 [2.000] -0.2507 [2.000] -0.2507 [2.000] 1.7955 [2.000] 1.7955 [2.000] +[kpt 5 5 2] 1.7956 [2.000] 1.7956 [2.000] 4.4515 [2.000] 4.4516 [2.000] 4.4516 [2.000] +[kpt 5 5 3] 4.4516 [2.000] 9.1702 [0.000] 9.1703 [0.000] 9.1704 [0.000] 9.1704 [0.000] +[kpt 5 5 4] 11.7516 [0.000] 11.7516 [0.000] 11.7516 [0.000] 11.7517 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 -[kpt 6 5 0] -7.0909 [2.000] -4.7619 [2.000] -4.7619 [2.000] -4.7619 [2.000] -1.3122 [2.000] -[kpt 6 5 1] -1.3122 [2.000] -1.3122 [2.000] 1.5807 [2.000] 2.0354 [2.000] 2.0354 [2.000] -[kpt 6 5 2] 2.0354 [2.000] 3.4637 [2.000] 3.4637 [2.000] 3.4637 [2.000] 5.0926 [2.000] -[kpt 6 5 3] 5.0926 [2.000] 8.1167 [0.000] 8.1167 [0.000] 8.1167 [0.000] 8.8123 [0.000] -[kpt 6 5 4] 10.2896 [0.000] 10.2896 [0.000] 11.2551 [0.000] 11.2551 [0.000] +[kpt 6 5 0] -7.0909 [2.000] -4.7619 [2.000] -4.7619 [2.000] -4.7619 [2.000] -1.3123 [2.000] +[kpt 6 5 1] -1.3123 [2.000] -1.3123 [2.000] 1.5806 [2.000] 2.0354 [2.000] 2.0354 [2.000] +[kpt 6 5 2] 2.0354 [2.000] 3.4637 [2.000] 3.4637 [2.000] 3.4637 [2.000] 5.0925 [2.000] +[kpt 6 5 3] 5.0925 [2.000] 8.1165 [0.000] 8.1165 [0.000] 8.1165 [0.000] 8.8121 [0.000] +[kpt 6 5 4] 10.2895 [0.000] 10.2895 [0.000] 11.2550 [0.000] 11.2550 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 -[kpt 7 5 0] -6.1684 [2.000] -6.1683 [2.000] -4.5849 [2.000] -4.5849 [2.000] -1.7789 [2.000] -[kpt 7 5 1] -1.7789 [2.000] -0.0044 [2.000] -0.0044 [2.000] 2.1314 [2.000] 2.1314 [2.000] -[kpt 7 5 2] 3.5420 [2.000] 3.5420 [2.000] 3.9531 [2.000] 3.9532 [2.000] 4.1691 [2.000] -[kpt 7 5 3] 4.1692 [2.000] 8.9282 [0.000] 8.9283 [0.000] 9.8118 [0.000] 9.8118 [0.000] -[kpt 7 5 4] 9.8571 [0.000] 9.8571 [0.000] 10.4878 [0.000] 10.4880 [0.000] +[kpt 7 5 0] -6.1685 [2.000] -6.1683 [2.000] -4.5850 [2.000] -4.5850 [2.000] -1.7790 [2.000] +[kpt 7 5 1] -1.7790 [2.000] -0.0045 [2.000] -0.0044 [2.000] 2.1314 [2.000] 2.1314 [2.000] +[kpt 7 5 2] 3.5420 [2.000] 3.5421 [2.000] 3.9531 [2.000] 3.9531 [2.000] 4.1691 [2.000] +[kpt 7 5 3] 4.1692 [2.000] 8.9281 [0.000] 8.9281 [0.000] 9.8116 [0.000] 9.8116 [0.000] +[kpt 7 5 4] 9.8569 [0.000] 9.8570 [0.000] 10.4876 [0.000] 10.4879 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 -[kpt 8 5 0] -5.4241 [2.000] -5.4241 [2.000] -5.4240 [2.000] -5.4239 [2.000] -1.2860 [2.000] -[kpt 8 5 1] -1.2860 [2.000] -1.2860 [2.000] -1.2860 [2.000] 3.2413 [2.000] 3.2414 [2.000] -[kpt 8 5 2] 3.2414 [2.000] 3.2414 [2.000] 4.5163 [2.000] 4.5163 [2.000] 4.5163 [2.000] -[kpt 8 5 3] 4.5163 [2.000] 9.1150 [0.000] 9.1155 [0.000] 9.1155 [0.000] 9.1157 [0.000] -[kpt 8 5 4] 10.6711 [0.000] 10.6711 [0.000] 10.6711 [0.000] 10.6712 [0.000] +[kpt 8 5 0] -5.4241 [2.000] -5.4241 [2.000] -5.4241 [2.000] -5.4240 [2.000] -1.2861 [2.000] +[kpt 8 5 1] -1.2861 [2.000] -1.2861 [2.000] -1.2860 [2.000] 3.2414 [2.000] 3.2414 [2.000] +[kpt 8 5 2] 3.2414 [2.000] 3.2414 [2.000] 4.5163 [2.000] 4.5163 [2.000] 4.5164 [2.000] +[kpt 8 5 3] 4.5164 [2.000] 9.1149 [0.000] 9.1153 [0.000] 9.1153 [0.000] 9.1154 [0.000] +[kpt 8 5 4] 10.6709 [0.000] 10.6709 [0.000] 10.6710 [0.000] 10.6710 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 -[kpt 9 5 0] -5.2395 [2.000] -5.2395 [2.000] -5.2395 [2.000] -5.2393 [2.000] -1.9757 [2.000] -[kpt 9 5 1] -1.9757 [2.000] -1.9757 [2.000] -1.9757 [2.000] 4.5853 [2.000] 4.5853 [2.000] -[kpt 9 5 2] 4.5853 [2.000] 4.5853 [2.000] 4.5853 [2.000] 4.5853 [2.000] 4.5853 [2.000] -[kpt 9 5 3] 4.5853 [2.000] 8.2900 [0.000] 8.2903 [0.000] 8.2903 [0.000] 8.2903 [0.000] -[kpt 9 5 4] 10.0794 [0.000] 10.0794 [0.000] 10.0794 [0.000] 10.0794 [0.000] +[kpt 9 5 0] -5.2396 [2.000] -5.2396 [2.000] -5.2396 [2.000] -5.2394 [2.000] -1.9758 [2.000] +[kpt 9 5 1] -1.9758 [2.000] -1.9757 [2.000] -1.9757 [2.000] 4.5853 [2.000] 4.5853 [2.000] +[kpt 9 5 2] 4.5853 [2.000] 4.5854 [2.000] 4.5854 [2.000] 4.5854 [2.000] 4.5854 [2.000] +[kpt 9 5 3] 4.5854 [2.000] 8.2898 [0.000] 8.2901 [0.000] 8.2901 [0.000] 8.2901 [0.000] +[kpt 9 5 4] 10.0792 [0.000] 10.0792 [0.000] 10.0792 [0.000] 10.0792 [0.000] Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 5/100 step time: 0.27 scf time: 35.49 secs RMS[dV]: 1.72e-06 ] + quench: [md: 0/100 scf: 5/100 step time: 0.45 scf time: 45.30 secs RMS[dV]: 1.92e-06 ] -average potential = 1.20e-16 +average potential = 3.35e-16 -Diagonalization using lapack for step=6 count=206 +Diagonalization using lapack for step=6 count=211 -Diagonalization using lapack for step=6 count=207 +Diagonalization using lapack for step=6 count=212 -Diagonalization using lapack for step=6 count=208 +Diagonalization using lapack for step=6 count=213 -Diagonalization using lapack for step=6 count=209 +Diagonalization using lapack for step=6 count=214 -Diagonalization using lapack for step=6 count=210 +Diagonalization using lapack for step=6 count=215 -FERMI ENERGY = 5.91849225 eV -@@ EIGENVALUE SUM = 0.195985 Ha +FERMI ENERGY = 5.91841704 eV +@@ EIGENVALUE SUM = 0.195938 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226269 Ha -@@ VXC = -10.474805 Ha -@@ EXC = -7.987026 Ha -@@ FOCK = -1.761891 Ha -@@ TOTAL ENERGY = -31.580131 Ha -@@ estimated error = 1.15e-10 Ha +@@ ELECTROSTATIC = -2.226296 Ha +@@ VXC = -10.474822 Ha +@@ EXC = -7.987038 Ha +@@ FOCK = -1.761905 Ha +@@ TOTAL ENERGY = -31.580186 Ha +@@ estimated error = 1.39e-10 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 6/100 step time: 0.27 scf time: 35.76 secs RMS[dV]: 8.79e-07 ] + quench: [md: 0/100 scf: 6/100 step time: 0.45 scf time: 45.75 secs RMS[dV]: 1.00e-06 ] - Finished EXX inner loop in 7 scf steps, exx step time = 7.60, vexx_rms = 2.10e-06, total energy = -31.580131 Ha + Finished EXX inner loop in 7 scf steps, exx step time = 8.88, vexx_rms = 2.11e-06, total energy = -31.580186 Ha -Diagonalization using lapack for step=0 count=211 +Diagonalization using lapack for step=0 count=216 -Diagonalization using lapack for step=0 count=212 +Diagonalization using lapack for step=0 count=217 -Diagonalization using lapack for step=0 count=213 +Diagonalization using lapack for step=0 count=218 -Diagonalization using lapack for step=0 count=214 +Diagonalization using lapack for step=0 count=219 -Diagonalization using lapack for step=0 count=215 +Diagonalization using lapack for step=0 count=220 -FERMI ENERGY = 5.91812264 eV -@@ EIGENVALUE SUM = 0.195862 Ha +FERMI ENERGY = 5.91804605 eV +@@ EIGENVALUE SUM = 0.195810 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226274 Ha -@@ VXC = -10.474808 Ha -@@ EXC = -7.987028 Ha -@@ FOCK = -1.762196 Ha -@@ TOTAL ENERGY = -31.579953 Ha +@@ ELECTROSTATIC = -2.226302 Ha +@@ VXC = -10.474825 Ha +@@ EXC = -7.987040 Ha +@@ FOCK = -1.762199 Ha +@@ TOTAL ENERGY = -31.580025 Ha @@ estimated error = **************** Charge density mixing: Linear with a constant of 0.50 WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.3 Mb -WriteData: writing took 0.0 seconds, writing speed 1562.896 Mbps +WriteData: total size of each of the 8 files = 3.5 Mb +WriteData: writing took 0.0 seconds, writing speed 1192.523 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 0 0] -8.0720 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] -[kpt 0 0 1] -3.0351 [2.000] -3.0351 [2.000] 2.7206 [2.000] 2.7206 [2.000] 2.7206 [2.000] -[kpt 0 0 2] 2.7206 [2.000] 2.7206 [2.000] 2.7206 [2.000] 5.9181 [2.000] 5.9181 [2.000] -[kpt 0 0 3] 5.9181 [2.000] 7.2239 [0.000] 7.2239 [0.000] 7.2239 [0.000] 7.2239 [0.000] -[kpt 0 0 4] 7.2239 [0.000] 9.2794 [0.000] 9.2794 [0.000] 9.2794 [0.000] +[kpt 0 0 0] -8.0721 [2.000] -3.0352 [2.000] -3.0352 [2.000] -3.0352 [2.000] -3.0352 [2.000] +[kpt 0 0 1] -3.0352 [2.000] -3.0352 [2.000] 2.7206 [2.000] 2.7206 [2.000] 2.7206 [2.000] +[kpt 0 0 2] 2.7206 [2.000] 2.7206 [2.000] 2.7206 [2.000] 5.9180 [2.000] 5.9180 [2.000] +[kpt 0 0 3] 5.9180 [2.000] 7.2237 [0.000] 7.2237 [0.000] 7.2237 [0.000] 7.2237 [0.000] +[kpt 0 0 4] 7.2237 [0.000] 9.2791 [0.000] 9.2793 [0.000] 9.2793 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 0 0] -7.7363 [2.000] -5.1464 [2.000] -2.9461 [2.000] -2.9461 [2.000] -2.9461 [2.000] -[kpt 1 0 1] -2.9461 [2.000] -0.5630 [2.000] 2.1349 [2.000] 2.1349 [2.000] 2.1349 [2.000] -[kpt 1 0 2] 2.1349 [2.000] 3.0071 [2.000] 3.0071 [2.000] 4.5315 [2.000] 5.0595 [2.000] -[kpt 1 0 3] 5.0595 [2.000] 7.1257 [0.000] 8.5727 [0.000] 8.5727 [0.000] 8.5727 [0.000] -[kpt 1 0 4] 8.5727 [0.000] 8.6707 [0.000] 10.4999 [0.000] 10.4999 [0.000] +[kpt 1 0 0] -7.7363 [2.000] -5.1465 [2.000] -2.9462 [2.000] -2.9462 [2.000] -2.9462 [2.000] +[kpt 1 0 1] -2.9462 [2.000] -0.5631 [2.000] 2.1349 [2.000] 2.1349 [2.000] 2.1349 [2.000] +[kpt 1 0 2] 2.1349 [2.000] 3.0071 [2.000] 3.0071 [2.000] 4.5314 [2.000] 5.0595 [2.000] +[kpt 1 0 3] 5.0595 [2.000] 7.1256 [0.000] 8.5725 [0.000] 8.5725 [0.000] 8.5725 [0.000] +[kpt 1 0 4] 8.5725 [0.000] 8.6706 [0.000] 10.4721 [0.000] 10.4997 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 0 0] -6.7447 [2.000] -6.7445 [2.000] -2.8487 [2.000] -2.8487 [2.000] -2.8487 [2.000] -[kpt 2 0 1] -2.8487 [2.000] 1.6645 [2.000] 1.6645 [2.000] 1.6645 [2.000] 1.6645 [2.000] -[kpt 2 0 2] 2.0548 [2.000] 2.0549 [2.000] 3.8360 [2.000] 3.8360 [2.000] 3.8360 [2.000] -[kpt 2 0 3] 3.8360 [2.000] 7.6972 [0.000] 7.6973 [0.000] 9.8803 [0.000] 9.8803 [0.000] -[kpt 2 0 4] 11.0080 [0.000] 11.0080 [0.000] 11.0080 [0.000] 11.0080 [0.000] +[kpt 2 0 0] -6.7447 [2.000] -6.7446 [2.000] -2.8488 [2.000] -2.8488 [2.000] -2.8488 [2.000] +[kpt 2 0 1] -2.8488 [2.000] 1.6645 [2.000] 1.6645 [2.000] 1.6645 [2.000] 1.6645 [2.000] +[kpt 2 0 2] 2.0547 [2.000] 2.0548 [2.000] 3.8360 [2.000] 3.8360 [2.000] 3.8360 [2.000] +[kpt 2 0 3] 3.8360 [2.000] 7.6971 [0.000] 7.6972 [0.000] 9.8800 [0.000] 9.8801 [0.000] +[kpt 2 0 4] 11.6798 [0.000] 11.7196 [0.000] 11.9601 [0.000] 12.0080 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 0 0] -7.4081 [2.000] -4.9085 [2.000] -4.9085 [2.000] -3.5454 [2.000] -2.3273 [2.000] -[kpt 3 0 1] -0.8273 [2.000] -0.8273 [2.000] 1.1591 [2.000] 2.2101 [2.000] 2.2101 [2.000] -[kpt 3 0 2] 2.8727 [2.000] 2.8727 [2.000] 3.0008 [2.000] 3.2102 [2.000] 4.1827 [2.000] -[kpt 3 0 3] 5.5971 [2.000] 7.7709 [0.000] 8.5508 [0.000] 8.5508 [0.000] 9.3150 [0.000] -[kpt 3 0 4] 9.3150 [0.000] 9.9046 [0.000] 9.9166 [0.000] 10.0717 [0.000] +[kpt 3 0 0] -7.4082 [2.000] -4.9086 [2.000] -4.9086 [2.000] -3.5455 [2.000] -2.3274 [2.000] +[kpt 3 0 1] -0.8274 [2.000] -0.8274 [2.000] 1.1591 [2.000] 2.2101 [2.000] 2.2101 [2.000] +[kpt 3 0 2] 2.8727 [2.000] 2.8727 [2.000] 3.0007 [2.000] 3.2102 [2.000] 4.1827 [2.000] +[kpt 3 0 3] 5.5970 [2.000] 7.7707 [0.000] 8.5506 [0.000] 8.5506 [0.000] 9.3148 [0.000] +[kpt 3 0 4] 9.3148 [0.000] 9.9045 [0.000] 9.9164 [0.000] 10.0715 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 0 0] -6.4435 [2.000] -6.4433 [2.000] -4.2817 [2.000] -4.2817 [2.000] -1.5451 [2.000] -[kpt 4 0 1] -1.5451 [2.000] 1.1470 [2.000] 1.1471 [2.000] 1.2487 [2.000] 1.2488 [2.000] +[kpt 4 0 0] -6.4436 [2.000] -6.4434 [2.000] -4.2818 [2.000] -4.2818 [2.000] -1.5452 [2.000] +[kpt 4 0 1] -1.5452 [2.000] 1.1469 [2.000] 1.1470 [2.000] 1.2487 [2.000] 1.2488 [2.000] [kpt 4 0 2] 2.9614 [2.000] 2.9614 [2.000] 3.0767 [2.000] 3.0767 [2.000] 4.3654 [2.000] -[kpt 4 0 3] 4.3654 [2.000] 9.1101 [0.000] 9.1102 [0.000] 9.5622 [0.000] 9.5622 [0.000] -[kpt 4 0 4] 10.8463 [0.000] 10.8521 [0.000] 11.3900 [0.000] 11.3901 [0.000] +[kpt 4 0 3] 4.3654 [2.000] 9.1100 [0.000] 9.1101 [0.000] 9.5620 [0.000] 9.5620 [0.000] +[kpt 4 0 4] 10.8479 [0.000] 10.8554 [0.000] 11.3898 [0.000] 11.3899 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -[kpt 5 0 0] -5.5770 [2.000] -5.5770 [2.000] -5.5770 [2.000] -5.5768 [2.000] -0.2508 [2.000] -[kpt 5 0 1] -0.2507 [2.000] -0.2507 [2.000] -0.2507 [2.000] 1.7955 [2.000] 1.7955 [2.000] -[kpt 5 0 2] 1.7955 [2.000] 1.7955 [2.000] 4.4513 [2.000] 4.4513 [2.000] 4.4513 [2.000] -[kpt 5 0 3] 4.4514 [2.000] 9.1706 [0.000] 9.1706 [0.000] 9.1708 [0.000] 9.1708 [0.000] -[kpt 5 0 4] 11.7518 [0.000] 11.7519 [0.000] 11.7519 [0.000] 11.7520 [0.000] +[kpt 5 0 0] -5.5771 [2.000] -5.5771 [2.000] -5.5771 [2.000] -5.5769 [2.000] -0.2508 [2.000] +[kpt 5 0 1] -0.2508 [2.000] -0.2508 [2.000] -0.2508 [2.000] 1.7954 [2.000] 1.7954 [2.000] +[kpt 5 0 2] 1.7954 [2.000] 1.7955 [2.000] 4.4513 [2.000] 4.4513 [2.000] 4.4513 [2.000] +[kpt 5 0 3] 4.4513 [2.000] 9.1704 [0.000] 9.1704 [0.000] 9.1706 [0.000] 9.1706 [0.000] +[kpt 5 0 4] 11.7518 [0.000] 11.7518 [0.000] 11.7518 [0.000] 11.7518 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 -[kpt 6 0 0] -7.0908 [2.000] -4.7619 [2.000] -4.7619 [2.000] -4.7619 [2.000] -1.3123 [2.000] -[kpt 6 0 1] -1.3123 [2.000] -1.3123 [2.000] 1.5806 [2.000] 2.0353 [2.000] 2.0353 [2.000] -[kpt 6 0 2] 2.0353 [2.000] 3.4636 [2.000] 3.4636 [2.000] 3.4636 [2.000] 5.0923 [2.000] -[kpt 6 0 3] 5.0923 [2.000] 8.1168 [0.000] 8.1168 [0.000] 8.1168 [0.000] 8.8124 [0.000] -[kpt 6 0 4] 10.2898 [0.000] 10.2898 [0.000] 11.2554 [0.000] 11.2554 [0.000] +[kpt 6 0 0] -7.0909 [2.000] -4.7620 [2.000] -4.7620 [2.000] -4.7620 [2.000] -1.3124 [2.000] +[kpt 6 0 1] -1.3124 [2.000] -1.3124 [2.000] 1.5805 [2.000] 2.0353 [2.000] 2.0353 [2.000] +[kpt 6 0 2] 2.0353 [2.000] 3.4636 [2.000] 3.4636 [2.000] 3.4636 [2.000] 5.0922 [2.000] +[kpt 6 0 3] 5.0922 [2.000] 8.1166 [0.000] 8.1167 [0.000] 8.1167 [0.000] 8.8122 [0.000] +[kpt 6 0 4] 10.2896 [0.000] 10.2896 [0.000] 11.2552 [0.000] 11.2552 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 -[kpt 7 0 0] -6.1684 [2.000] -6.1682 [2.000] -4.5850 [2.000] -4.5850 [2.000] -1.7790 [2.000] +[kpt 7 0 0] -6.1685 [2.000] -6.1683 [2.000] -4.5851 [2.000] -4.5851 [2.000] -1.7790 [2.000] [kpt 7 0 1] -1.7790 [2.000] -0.0045 [2.000] -0.0045 [2.000] 2.1313 [2.000] 2.1313 [2.000] [kpt 7 0 2] 3.5419 [2.000] 3.5419 [2.000] 3.9529 [2.000] 3.9530 [2.000] 4.1689 [2.000] -[kpt 7 0 3] 4.1689 [2.000] 8.9283 [0.000] 8.9284 [0.000] 9.8119 [0.000] 9.8119 [0.000] -[kpt 7 0 4] 9.8572 [0.000] 9.8572 [0.000] 10.4880 [0.000] 10.4881 [0.000] +[kpt 7 0 3] 4.1689 [2.000] 8.9281 [0.000] 8.9282 [0.000] 9.8117 [0.000] 9.8117 [0.000] +[kpt 7 0 4] 9.8570 [0.000] 9.8571 [0.000] 10.4878 [0.000] 10.4879 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 -[kpt 8 0 0] -5.4241 [2.000] -5.4241 [2.000] -5.4241 [2.000] -5.4239 [2.000] -1.2861 [2.000] -[kpt 8 0 1] -1.2861 [2.000] -1.2861 [2.000] -1.2860 [2.000] 3.2412 [2.000] 3.2412 [2.000] +[kpt 8 0 0] -5.4241 [2.000] -5.4241 [2.000] -5.4241 [2.000] -5.4240 [2.000] -1.2861 [2.000] +[kpt 8 0 1] -1.2861 [2.000] -1.2861 [2.000] -1.2861 [2.000] 3.2412 [2.000] 3.2412 [2.000] [kpt 8 0 2] 3.2412 [2.000] 3.2413 [2.000] 4.5161 [2.000] 4.5161 [2.000] 4.5161 [2.000] -[kpt 8 0 3] 4.5161 [2.000] 9.1153 [0.000] 9.1155 [0.000] 9.1156 [0.000] 9.1156 [0.000] -[kpt 8 0 4] 10.6710 [0.000] 10.6710 [0.000] 10.6712 [0.000] 10.6713 [0.000] +[kpt 8 0 3] 4.5161 [2.000] 9.1152 [0.000] 9.1153 [0.000] 9.1154 [0.000] 9.1154 [0.000] +[kpt 8 0 4] 10.6710 [0.000] 10.6710 [0.000] 10.6711 [0.000] 10.6711 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 -[kpt 9 0 0] -5.2395 [2.000] -5.2395 [2.000] -5.2395 [2.000] -5.2394 [2.000] -1.9757 [2.000] +[kpt 9 0 0] -5.2396 [2.000] -5.2396 [2.000] -5.2396 [2.000] -5.2394 [2.000] -1.9757 [2.000] [kpt 9 0 1] -1.9757 [2.000] -1.9757 [2.000] -1.9757 [2.000] 4.5851 [2.000] 4.5851 [2.000] [kpt 9 0 2] 4.5851 [2.000] 4.5851 [2.000] 4.5851 [2.000] 4.5851 [2.000] 4.5851 [2.000] -[kpt 9 0 3] 4.5851 [2.000] 8.2901 [0.000] 8.2904 [0.000] 8.2904 [0.000] 8.2904 [0.000] -[kpt 9 0 4] 10.0795 [0.000] 10.0795 [0.000] 10.0795 [0.000] 10.0795 [0.000] +[kpt 9 0 3] 4.5851 [2.000] 8.2900 [0.000] 8.2903 [0.000] 8.2903 [0.000] 8.2903 [0.000] +[kpt 9 0 4] 10.0794 [0.000] 10.0794 [0.000] 10.0794 [0.000] 10.0794 [0.000] Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 0/100 step time: 0.27 scf time: 41.77 secs RMS[dV]: 1.97e-07 ] + quench: [md: 0/100 scf: 0/100 step time: 0.44 scf time: 51.85 secs RMS[dV]: 2.21e-07 ] -average potential = -7.47e-17 +average potential = -2.80e-16 -Diagonalization using lapack for step=1 count=216 +Diagonalization using lapack for step=1 count=221 -Diagonalization using lapack for step=1 count=217 +Diagonalization using lapack for step=1 count=222 -Diagonalization using lapack for step=1 count=218 +Diagonalization using lapack for step=1 count=223 -Diagonalization using lapack for step=1 count=219 +Diagonalization using lapack for step=1 count=224 -Diagonalization using lapack for step=1 count=220 +Diagonalization using lapack for step=1 count=225 -FERMI ENERGY = 5.91818005 eV -@@ EIGENVALUE SUM = 0.195909 Ha +FERMI ENERGY = 5.91810232 eV +@@ EIGENVALUE SUM = 0.195856 Ha +@@ ION_ION = -33.799517 Ha +@@ ELECTROSTATIC = -2.226365 Ha +@@ VXC = -10.474858 Ha +@@ EXC = -7.987062 Ha +@@ FOCK = -1.762199 Ha +@@ TOTAL ENERGY = -31.580031 Ha +@@ estimated error = 2.14e-09 Ha +Charge density mixing: Linear with a constant of 0.50 + quench: [md: 0/100 scf: 1/100 step time: 0.44 scf time: 52.29 secs RMS[dV]: 4.54e-06 ] + + +average potential = 2.43e-16 + +Diagonalization using lapack for step=2 count=226 + + +Diagonalization using lapack for step=2 count=227 + + +Diagonalization using lapack for step=2 count=228 + + +Diagonalization using lapack for step=2 count=229 + + +Diagonalization using lapack for step=2 count=230 + + +FERMI ENERGY = 5.91813849 eV +@@ EIGENVALUE SUM = 0.195888 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226338 Ha -@@ VXC = -10.474841 Ha -@@ EXC = -7.987050 Ha -@@ FOCK = -1.762196 Ha -@@ TOTAL ENERGY = -31.579959 Ha -@@ estimated error = 2.21e-09 Ha +@@ ELECTROSTATIC = -2.226406 Ha +@@ VXC = -10.474880 Ha +@@ EXC = -7.987076 Ha +@@ FOCK = -1.762199 Ha +@@ TOTAL ENERGY = -31.580032 Ha +@@ estimated error = 9.56e-10 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 1/100 step time: 0.27 scf time: 42.04 secs RMS[dV]: 4.64e-06 ] + quench: [md: 0/100 scf: 2/100 step time: 0.44 scf time: 52.73 secs RMS[dV]: 2.91e-06 ] -average potential = -9.79e-17 +average potential = -5.12e-16 -Diagonalization using lapack for step=2 count=221 +Diagonalization using lapack for step=3 count=231 -Diagonalization using lapack for step=2 count=222 +Diagonalization using lapack for step=3 count=232 -Diagonalization using lapack for step=2 count=223 +Diagonalization using lapack for step=3 count=233 -Diagonalization using lapack for step=2 count=224 +Diagonalization using lapack for step=3 count=234 -Diagonalization using lapack for step=2 count=225 +Diagonalization using lapack for step=3 count=235 -FERMI ENERGY = 5.91821552 eV -@@ EIGENVALUE SUM = 0.195941 Ha +FERMI ENERGY = 5.91815798 eV +@@ EIGENVALUE SUM = 0.195906 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226377 Ha -@@ VXC = -10.474862 Ha -@@ EXC = -7.987064 Ha -@@ FOCK = -1.762196 Ha -@@ TOTAL ENERGY = -31.579960 Ha -@@ estimated error = 9.27e-10 Ha +@@ ELECTROSTATIC = -2.226427 Ha +@@ VXC = -10.474891 Ha +@@ EXC = -7.987084 Ha +@@ FOCK = -1.762199 Ha +@@ TOTAL ENERGY = -31.580032 Ha +@@ estimated error = 3.08e-10 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 2/100 step time: 0.27 scf time: 42.31 secs RMS[dV]: 2.85e-06 ] + quench: [md: 0/100 scf: 3/100 step time: 0.44 scf time: 53.17 secs RMS[dV]: 1.60e-06 ] -average potential = -2.59e-16 +average potential = 4.13e-16 -Diagonalization using lapack for step=3 count=226 +Diagonalization using lapack for step=4 count=236 -Diagonalization using lapack for step=3 count=227 +Diagonalization using lapack for step=4 count=237 -Diagonalization using lapack for step=3 count=228 +Diagonalization using lapack for step=4 count=238 -Diagonalization using lapack for step=3 count=229 +Diagonalization using lapack for step=4 count=239 -Diagonalization using lapack for step=3 count=230 +Diagonalization using lapack for step=4 count=240 -FERMI ENERGY = 5.91823385 eV -@@ EIGENVALUE SUM = 0.195957 Ha +FERMI ENERGY = 5.91816774 eV +@@ EIGENVALUE SUM = 0.195915 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226398 Ha -@@ VXC = -10.474874 Ha -@@ EXC = -7.987071 Ha -@@ FOCK = -1.762196 Ha -@@ TOTAL ENERGY = -31.579960 Ha -@@ estimated error = 2.82e-10 Ha +@@ ELECTROSTATIC = -2.226438 Ha +@@ VXC = -10.474898 Ha +@@ EXC = -7.987088 Ha +@@ FOCK = -1.762199 Ha +@@ TOTAL ENERGY = -31.580032 Ha +@@ estimated error = 8.89e-11 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 3/100 step time: 0.27 scf time: 42.57 secs RMS[dV]: 1.51e-06 ] + quench: [md: 0/100 scf: 4/100 step time: 0.44 scf time: 53.61 secs RMS[dV]: 8.32e-07 ] -average potential = -7.03e-17 +average potential = -8.26e-16 -Diagonalization using lapack for step=4 count=231 +Diagonalization using lapack for step=5 count=241 -Diagonalization using lapack for step=4 count=232 +Diagonalization using lapack for step=5 count=242 -Diagonalization using lapack for step=4 count=233 +Diagonalization using lapack for step=5 count=243 -Diagonalization using lapack for step=4 count=234 +Diagonalization using lapack for step=5 count=244 -Diagonalization using lapack for step=4 count=235 +Diagonalization using lapack for step=5 count=245 -FERMI ENERGY = 5.91824267 eV -@@ EIGENVALUE SUM = 0.195966 Ha +FERMI ENERGY = 5.91817252 eV +@@ EIGENVALUE SUM = 0.195919 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226408 Ha -@@ VXC = -10.474879 Ha -@@ EXC = -7.987075 Ha -@@ FOCK = -1.762196 Ha -@@ TOTAL ENERGY = -31.579960 Ha -@@ estimated error = 7.74e-11 Ha +@@ ELECTROSTATIC = -2.226444 Ha +@@ VXC = -10.474901 Ha +@@ EXC = -7.987090 Ha +@@ FOCK = -1.762199 Ha +@@ TOTAL ENERGY = -31.580032 Ha +@@ estimated error = 2.50e-11 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 4/100 step time: 0.27 scf time: 42.84 secs RMS[dV]: 7.60e-07 ] - Finished EXX inner loop in 5 scf steps, exx step time = 7.10, vexx_rms = 4.57e-07, total energy = -31.579960 Ha +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 + +[kpt 0 5 0] -8.0720 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] +[kpt 0 5 1] -3.0351 [2.000] -3.0351 [2.000] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] +[kpt 0 5 2] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] 5.9182 [2.000] 5.9182 [2.000] +[kpt 0 5 3] 5.9182 [2.000] 7.2237 [0.000] 7.2237 [0.000] 7.2237 [0.000] 7.2237 [0.000] +[kpt 0 5 4] 7.2237 [0.000] 9.2789 [0.000] 9.2794 [0.000] 9.2794 [0.000] + + + -Diagonalization using lapack for step=0 count=236 +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 + +[kpt 1 5 0] -7.7362 [2.000] -5.1464 [2.000] -2.9461 [2.000] -2.9461 [2.000] -2.9461 [2.000] +[kpt 1 5 1] -2.9461 [2.000] -0.5630 [2.000] 2.1350 [2.000] 2.1350 [2.000] 2.1350 [2.000] +[kpt 1 5 2] 2.1350 [2.000] 3.0072 [2.000] 3.0072 [2.000] 4.5315 [2.000] 5.0596 [2.000] +[kpt 1 5 3] 5.0596 [2.000] 7.1256 [0.000] 8.5726 [0.000] 8.5726 [0.000] 8.5726 [0.000] +[kpt 1 5 4] 8.5726 [0.000] 8.6706 [0.000] 10.4158 [0.000] 10.4998 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 + +[kpt 2 5 0] -6.7446 [2.000] -6.7445 [2.000] -2.8487 [2.000] -2.8487 [2.000] -2.8487 [2.000] +[kpt 2 5 1] -2.8487 [2.000] 1.6645 [2.000] 1.6645 [2.000] 1.6646 [2.000] 1.6646 [2.000] +[kpt 2 5 2] 2.0548 [2.000] 2.0549 [2.000] 3.8361 [2.000] 3.8361 [2.000] 3.8361 [2.000] +[kpt 2 5 3] 3.8361 [2.000] 7.6971 [0.000] 7.6972 [0.000] 9.8801 [0.000] 9.8801 [0.000] +[kpt 2 5 4] 11.5999 [0.000] 11.6429 [0.000] 11.9392 [0.000] 12.0036 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 + +[kpt 3 5 0] -7.4081 [2.000] -4.9085 [2.000] -4.9085 [2.000] -3.5454 [2.000] -2.3273 [2.000] +[kpt 3 5 1] -0.8273 [2.000] -0.8273 [2.000] 1.1592 [2.000] 2.2102 [2.000] 2.2102 [2.000] +[kpt 3 5 2] 2.8727 [2.000] 2.8727 [2.000] 3.0008 [2.000] 3.2103 [2.000] 4.1828 [2.000] +[kpt 3 5 3] 5.5972 [2.000] 7.7707 [0.000] 8.5507 [0.000] 8.5507 [0.000] 9.3148 [0.000] +[kpt 3 5 4] 9.3148 [0.000] 9.9046 [0.000] 9.9165 [0.000] 10.0716 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 + +[kpt 4 5 0] -6.4435 [2.000] -6.4433 [2.000] -4.2817 [2.000] -4.2817 [2.000] -1.5451 [2.000] +[kpt 4 5 1] -1.5451 [2.000] 1.1470 [2.000] 1.1471 [2.000] 1.2488 [2.000] 1.2488 [2.000] +[kpt 4 5 2] 2.9614 [2.000] 2.9615 [2.000] 3.0768 [2.000] 3.0768 [2.000] 4.3655 [2.000] +[kpt 4 5 3] 4.3655 [2.000] 9.1101 [0.000] 9.1102 [0.000] 9.5620 [0.000] 9.5621 [0.000] +[kpt 4 5 4] 10.8480 [0.000] 10.8536 [0.000] 11.3899 [0.000] 11.3899 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 + +[kpt 5 5 0] -5.5770 [2.000] -5.5770 [2.000] -5.5770 [2.000] -5.5768 [2.000] -0.2507 [2.000] +[kpt 5 5 1] -0.2507 [2.000] -0.2507 [2.000] -0.2507 [2.000] 1.7955 [2.000] 1.7955 [2.000] +[kpt 5 5 2] 1.7955 [2.000] 1.7956 [2.000] 4.4514 [2.000] 4.4515 [2.000] 4.4515 [2.000] +[kpt 5 5 3] 4.4515 [2.000] 9.1705 [0.000] 9.1705 [0.000] 9.1707 [0.000] 9.1707 [0.000] +[kpt 5 5 4] 11.7518 [0.000] 11.7518 [0.000] 11.7518 [0.000] 11.7519 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 + +[kpt 6 5 0] -7.0908 [2.000] -4.7619 [2.000] -4.7619 [2.000] -4.7619 [2.000] -1.3123 [2.000] +[kpt 6 5 1] -1.3123 [2.000] -1.3123 [2.000] 1.5806 [2.000] 2.0354 [2.000] 2.0354 [2.000] +[kpt 6 5 2] 2.0354 [2.000] 3.4637 [2.000] 3.4637 [2.000] 3.4637 [2.000] 5.0924 [2.000] +[kpt 6 5 3] 5.0924 [2.000] 8.1167 [0.000] 8.1167 [0.000] 8.1167 [0.000] 8.8123 [0.000] +[kpt 6 5 4] 10.2897 [0.000] 10.2897 [0.000] 11.2550 [0.000] 11.2551 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 + +[kpt 7 5 0] -6.1684 [2.000] -6.1682 [2.000] -4.5850 [2.000] -4.5850 [2.000] -1.7790 [2.000] +[kpt 7 5 1] -1.7789 [2.000] -0.0044 [2.000] -0.0044 [2.000] 2.1314 [2.000] 2.1314 [2.000] +[kpt 7 5 2] 3.5420 [2.000] 3.5420 [2.000] 3.9530 [2.000] 3.9531 [2.000] 4.1690 [2.000] +[kpt 7 5 3] 4.1690 [2.000] 8.9282 [0.000] 8.9283 [0.000] 9.8117 [0.000] 9.8118 [0.000] +[kpt 7 5 4] 9.8571 [0.000] 9.8571 [0.000] 10.4878 [0.000] 10.4880 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 + +[kpt 8 5 0] -5.4240 [2.000] -5.4240 [2.000] -5.4240 [2.000] -5.4239 [2.000] -1.2860 [2.000] +[kpt 8 5 1] -1.2860 [2.000] -1.2860 [2.000] -1.2860 [2.000] 3.2413 [2.000] 3.2413 [2.000] +[kpt 8 5 2] 3.2413 [2.000] 3.2413 [2.000] 4.5162 [2.000] 4.5162 [2.000] 4.5162 [2.000] +[kpt 8 5 3] 4.5162 [2.000] 9.1152 [0.000] 9.1155 [0.000] 9.1155 [0.000] 9.1155 [0.000] +[kpt 8 5 4] 10.6711 [0.000] 10.6711 [0.000] 10.6712 [0.000] 10.6712 [0.000] -Diagonalization using lapack for step=0 count=237 -Diagonalization using lapack for step=0 count=238 +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 + +[kpt 9 5 0] -5.2395 [2.000] -5.2395 [2.000] -5.2395 [2.000] -5.2393 [2.000] -1.9757 [2.000] +[kpt 9 5 1] -1.9757 [2.000] -1.9757 [2.000] -1.9756 [2.000] 4.5852 [2.000] 4.5852 [2.000] +[kpt 9 5 2] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] +[kpt 9 5 3] 4.5852 [2.000] 8.2901 [0.000] 8.2904 [0.000] 8.2904 [0.000] 8.2904 [0.000] +[kpt 9 5 4] 10.0794 [0.000] 10.0794 [0.000] 10.0794 [0.000] 10.0794 [0.000] + + + +Total charge in supercell = 32.00000000 + quench: [md: 0/100 scf: 5/100 step time: 0.45 scf time: 54.06 secs RMS[dV]: 4.30e-07 ] + + + Finished EXX inner loop in 6 scf steps, exx step time = 8.34, vexx_rms = 4.68e-07, total energy = -31.580032 Ha + +Diagonalization using lapack for step=0 count=246 + +Diagonalization using lapack for step=0 count=247 -Diagonalization using lapack for step=0 count=239 +Diagonalization using lapack for step=0 count=248 -Diagonalization using lapack for step=0 count=240 +Diagonalization using lapack for step=0 count=249 -FERMI ENERGY = 5.91816597 eV -@@ EIGENVALUE SUM = 0.195942 Ha + +Diagonalization using lapack for step=0 count=250 + + +FERMI ENERGY = 5.91809243 eV +@@ EIGENVALUE SUM = 0.195893 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226413 Ha -@@ VXC = -10.474882 Ha -@@ EXC = -7.987077 Ha -@@ FOCK = -1.762262 Ha -@@ TOTAL ENERGY = -31.579921 Ha +@@ ELECTROSTATIC = -2.226447 Ha +@@ VXC = -10.474902 Ha +@@ EXC = -7.987091 Ha +@@ FOCK = -1.762263 Ha +@@ TOTAL ENERGY = -31.579997 Ha @@ estimated error = **************** Charge density mixing: Linear with a constant of 0.50 WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.3 Mb -WriteData: writing took 0.0 seconds, writing speed 1878.852 Mbps -WriteRestart: writing took 0.0 seconds +WriteData: total size of each of the 8 files = 3.5 Mb +WriteData: writing took 0.0 seconds, writing speed 771.988 Mbps +WriteRestart: writing took 0.1 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 0 0] -8.0719 [2.000] -3.0350 [2.000] -3.0350 [2.000] -3.0350 [2.000] -3.0350 [2.000] -[kpt 0 0 1] -3.0350 [2.000] -3.0350 [2.000] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] -[kpt 0 0 2] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] 5.9182 [2.000] 5.9182 [2.000] -[kpt 0 0 3] 5.9182 [2.000] 7.2240 [0.000] 7.2240 [0.000] 7.2240 [0.000] 7.2240 [0.000] -[kpt 0 0 4] 7.2240 [0.000] 9.2795 [0.000] 9.2795 [0.000] 9.2795 [0.000] +[kpt 0 0 0] -8.0720 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] +[kpt 0 0 1] -3.0351 [2.000] -3.0351 [2.000] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] +[kpt 0 0 2] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] 5.9181 [2.000] 5.9181 [2.000] +[kpt 0 0 3] 5.9181 [2.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] +[kpt 0 0 4] 7.2238 [0.000] 9.2787 [0.000] 9.2794 [0.000] 9.2794 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 0 0] -7.7362 [2.000] -5.1463 [2.000] -2.9460 [2.000] -2.9460 [2.000] -2.9460 [2.000] -[kpt 1 0 1] -2.9460 [2.000] -0.5629 [2.000] 2.1349 [2.000] 2.1349 [2.000] 2.1350 [2.000] -[kpt 1 0 2] 2.1350 [2.000] 3.0072 [2.000] 3.0072 [2.000] 4.5315 [2.000] 5.0596 [2.000] -[kpt 1 0 3] 5.0596 [2.000] 7.1258 [0.000] 8.5728 [0.000] 8.5728 [0.000] 8.5728 [0.000] -[kpt 1 0 4] 8.5728 [0.000] 8.6708 [0.000] 10.4999 [0.000] 10.4999 [0.000] +[kpt 1 0 0] -7.7362 [2.000] -5.1464 [2.000] -2.9461 [2.000] -2.9461 [2.000] -2.9461 [2.000] +[kpt 1 0 1] -2.9461 [2.000] -0.5630 [2.000] 2.1349 [2.000] 2.1349 [2.000] 2.1349 [2.000] +[kpt 1 0 2] 2.1349 [2.000] 3.0072 [2.000] 3.0072 [2.000] 4.5314 [2.000] 5.0595 [2.000] +[kpt 1 0 3] 5.0595 [2.000] 7.1256 [0.000] 8.5726 [0.000] 8.5726 [0.000] 8.5726 [0.000] +[kpt 1 0 4] 8.5726 [0.000] 8.6707 [0.000] 10.3807 [0.000] 10.4998 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 0 0] -6.7446 [2.000] -6.7444 [2.000] -2.8486 [2.000] -2.8486 [2.000] -2.8486 [2.000] -[kpt 2 0 1] -2.8486 [2.000] 1.6645 [2.000] 1.6645 [2.000] 1.6645 [2.000] 1.6645 [2.000] +[kpt 2 0 0] -6.7446 [2.000] -6.7445 [2.000] -2.8487 [2.000] -2.8487 [2.000] -2.8487 [2.000] +[kpt 2 0 1] -2.8487 [2.000] 1.6645 [2.000] 1.6645 [2.000] 1.6645 [2.000] 1.6645 [2.000] [kpt 2 0 2] 2.0548 [2.000] 2.0549 [2.000] 3.8360 [2.000] 3.8360 [2.000] 3.8361 [2.000] -[kpt 2 0 3] 3.8361 [2.000] 7.6973 [0.000] 7.6974 [0.000] 9.8804 [0.000] 9.8804 [0.000] -[kpt 2 0 4] 11.0080 [0.000] 11.0080 [0.000] 11.0080 [0.000] 11.0080 [0.000] +[kpt 2 0 3] 3.8361 [2.000] 7.6972 [0.000] 7.6973 [0.000] 9.8801 [0.000] 9.8802 [0.000] +[kpt 2 0 4] 11.5615 [0.000] 11.6024 [0.000] 11.9188 [0.000] 11.9973 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 0 0] -7.4080 [2.000] -4.9084 [2.000] -4.9084 [2.000] -3.5453 [2.000] -2.3272 [2.000] -[kpt 3 0 1] -0.8272 [2.000] -0.8272 [2.000] 1.1592 [2.000] 2.2101 [2.000] 2.2101 [2.000] -[kpt 3 0 2] 2.8727 [2.000] 2.8727 [2.000] 3.0008 [2.000] 3.2103 [2.000] 4.1828 [2.000] -[kpt 3 0 3] 5.5971 [2.000] 7.7710 [0.000] 8.5509 [0.000] 8.5509 [0.000] 9.3151 [0.000] -[kpt 3 0 4] 9.3151 [0.000] 9.9047 [0.000] 9.9167 [0.000] 10.0717 [0.000] +[kpt 3 0 0] -7.4081 [2.000] -4.9085 [2.000] -4.9085 [2.000] -3.5454 [2.000] -2.3273 [2.000] +[kpt 3 0 1] -0.8273 [2.000] -0.8273 [2.000] 1.1592 [2.000] 2.2101 [2.000] 2.2101 [2.000] +[kpt 3 0 2] 2.8727 [2.000] 2.8727 [2.000] 3.0008 [2.000] 3.2102 [2.000] 4.1828 [2.000] +[kpt 3 0 3] 5.5971 [2.000] 7.7708 [0.000] 8.5507 [0.000] 8.5507 [0.000] 9.3148 [0.000] +[kpt 3 0 4] 9.3148 [0.000] 9.9046 [0.000] 9.9165 [0.000] 10.0716 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 0 0] -6.4434 [2.000] -6.4433 [2.000] -4.2816 [2.000] -4.2816 [2.000] -1.5450 [2.000] -[kpt 4 0 1] -1.5450 [2.000] 1.1471 [2.000] 1.1471 [2.000] 1.2488 [2.000] 1.2488 [2.000] -[kpt 4 0 2] 2.9614 [2.000] 2.9614 [2.000] 3.0767 [2.000] 3.0768 [2.000] 4.3655 [2.000] -[kpt 4 0 3] 4.3655 [2.000] 9.1102 [0.000] 9.1103 [0.000] 9.5622 [0.000] 9.5622 [0.000] -[kpt 4 0 4] 10.8454 [0.000] 10.8510 [0.000] 11.3900 [0.000] 11.3902 [0.000] +[kpt 4 0 0] -6.4435 [2.000] -6.4433 [2.000] -4.2817 [2.000] -4.2817 [2.000] -1.5451 [2.000] +[kpt 4 0 1] -1.5451 [2.000] 1.1470 [2.000] 1.1471 [2.000] 1.2488 [2.000] 1.2488 [2.000] +[kpt 4 0 2] 2.9614 [2.000] 2.9614 [2.000] 3.0767 [2.000] 3.0768 [2.000] 4.3654 [2.000] +[kpt 4 0 3] 4.3655 [2.000] 9.1101 [0.000] 9.1102 [0.000] 9.5620 [0.000] 9.5621 [0.000] +[kpt 4 0 4] 10.8468 [0.000] 10.8541 [0.000] 11.3898 [0.000] 11.3900 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -[kpt 5 0 0] -5.5769 [2.000] -5.5769 [2.000] -5.5769 [2.000] -5.5767 [2.000] -0.2507 [2.000] -[kpt 5 0 1] -0.2506 [2.000] -0.2506 [2.000] -0.2506 [2.000] 1.7955 [2.000] 1.7955 [2.000] +[kpt 5 0 0] -5.5770 [2.000] -5.5770 [2.000] -5.5770 [2.000] -5.5768 [2.000] -0.2507 [2.000] +[kpt 5 0 1] -0.2507 [2.000] -0.2507 [2.000] -0.2507 [2.000] 1.7955 [2.000] 1.7955 [2.000] [kpt 5 0 2] 1.7955 [2.000] 1.7956 [2.000] 4.4514 [2.000] 4.4514 [2.000] 4.4514 [2.000] -[kpt 5 0 3] 4.4514 [2.000] 9.1707 [0.000] 9.1707 [0.000] 9.1709 [0.000] 9.1709 [0.000] -[kpt 5 0 4] 11.7519 [0.000] 11.7520 [0.000] 11.7520 [0.000] 11.7521 [0.000] +[kpt 5 0 3] 4.4514 [2.000] 9.1705 [0.000] 9.1705 [0.000] 9.1707 [0.000] 9.1707 [0.000] +[kpt 5 0 4] 11.7519 [0.000] 11.7519 [0.000] 11.7519 [0.000] 11.7519 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 -[kpt 6 0 0] -7.0907 [2.000] -4.7618 [2.000] -4.7618 [2.000] -4.7618 [2.000] -1.3122 [2.000] -[kpt 6 0 1] -1.3122 [2.000] -1.3122 [2.000] 1.5806 [2.000] 2.0354 [2.000] 2.0354 [2.000] +[kpt 6 0 0] -7.0908 [2.000] -4.7619 [2.000] -4.7619 [2.000] -4.7619 [2.000] -1.3123 [2.000] +[kpt 6 0 1] -1.3123 [2.000] -1.3123 [2.000] 1.5806 [2.000] 2.0354 [2.000] 2.0354 [2.000] [kpt 6 0 2] 2.0354 [2.000] 3.4636 [2.000] 3.4636 [2.000] 3.4636 [2.000] 5.0923 [2.000] -[kpt 6 0 3] 5.0923 [2.000] 8.1169 [0.000] 8.1169 [0.000] 8.1169 [0.000] 8.8125 [0.000] -[kpt 6 0 4] 10.2898 [0.000] 10.2898 [0.000] 11.2554 [0.000] 11.2554 [0.000] +[kpt 6 0 3] 5.0923 [2.000] 8.1167 [0.000] 8.1167 [0.000] 8.1167 [0.000] 8.8123 [0.000] +[kpt 6 0 4] 10.2897 [0.000] 10.2897 [0.000] 11.2552 [0.000] 11.2552 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 -[kpt 7 0 0] -6.1683 [2.000] -6.1681 [2.000] -4.5849 [2.000] -4.5849 [2.000] -1.7789 [2.000] -[kpt 7 0 1] -1.7789 [2.000] -0.0044 [2.000] -0.0044 [2.000] 2.1314 [2.000] 2.1314 [2.000] -[kpt 7 0 2] 3.5419 [2.000] 3.5419 [2.000] 3.9530 [2.000] 3.9531 [2.000] 4.1690 [2.000] -[kpt 7 0 3] 4.1690 [2.000] 8.9284 [0.000] 8.9285 [0.000] 9.8120 [0.000] 9.8120 [0.000] -[kpt 7 0 4] 9.8573 [0.000] 9.8573 [0.000] 10.4881 [0.000] 10.4882 [0.000] +[kpt 7 0 0] -6.1684 [2.000] -6.1682 [2.000] -4.5850 [2.000] -4.5850 [2.000] -1.7790 [2.000] +[kpt 7 0 1] -1.7790 [2.000] -0.0045 [2.000] -0.0045 [2.000] 2.1314 [2.000] 2.1314 [2.000] +[kpt 7 0 2] 3.5419 [2.000] 3.5419 [2.000] 3.9530 [2.000] 3.9530 [2.000] 4.1689 [2.000] +[kpt 7 0 3] 4.1690 [2.000] 8.9282 [0.000] 8.9283 [0.000] 9.8118 [0.000] 9.8118 [0.000] +[kpt 7 0 4] 9.8571 [0.000] 9.8571 [0.000] 10.4879 [0.000] 10.4880 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 -[kpt 8 0 0] -5.4240 [2.000] -5.4240 [2.000] -5.4240 [2.000] -5.4238 [2.000] -1.2860 [2.000] +[kpt 8 0 0] -5.4241 [2.000] -5.4240 [2.000] -5.4240 [2.000] -5.4239 [2.000] -1.2860 [2.000] [kpt 8 0 1] -1.2860 [2.000] -1.2860 [2.000] -1.2860 [2.000] 3.2413 [2.000] 3.2413 [2.000] -[kpt 8 0 2] 3.2413 [2.000] 3.2413 [2.000] 4.5161 [2.000] 4.5161 [2.000] 4.5161 [2.000] -[kpt 8 0 3] 4.5162 [2.000] 9.1154 [0.000] 9.1155 [0.000] 9.1156 [0.000] 9.1156 [0.000] -[kpt 8 0 4] 10.6710 [0.000] 10.6710 [0.000] 10.6713 [0.000] 10.6714 [0.000] +[kpt 8 0 2] 3.2413 [2.000] 3.2413 [2.000] 4.5161 [2.000] 4.5162 [2.000] 4.5162 [2.000] +[kpt 8 0 3] 4.5162 [2.000] 9.1152 [0.000] 9.1153 [0.000] 9.1155 [0.000] 9.1155 [0.000] +[kpt 8 0 4] 10.6711 [0.000] 10.6711 [0.000] 10.6712 [0.000] 10.6712 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 -[kpt 9 0 0] -5.2395 [2.000] -5.2395 [2.000] -5.2395 [2.000] -5.2393 [2.000] -1.9756 [2.000] -[kpt 9 0 1] -1.9756 [2.000] -1.9756 [2.000] -1.9756 [2.000] 4.5851 [2.000] 4.5851 [2.000] -[kpt 9 0 2] 4.5851 [2.000] 4.5851 [2.000] 4.5851 [2.000] 4.5851 [2.000] 4.5851 [2.000] -[kpt 9 0 3] 4.5851 [2.000] 8.2902 [0.000] 8.2906 [0.000] 8.2906 [0.000] 8.2906 [0.000] -[kpt 9 0 4] 10.0796 [0.000] 10.0796 [0.000] 10.0796 [0.000] 10.0796 [0.000] +[kpt 9 0 0] -5.2395 [2.000] -5.2395 [2.000] -5.2395 [2.000] -5.2393 [2.000] -1.9757 [2.000] +[kpt 9 0 1] -1.9757 [2.000] -1.9757 [2.000] -1.9756 [2.000] 4.5851 [2.000] 4.5851 [2.000] +[kpt 9 0 2] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] +[kpt 9 0 3] 4.5852 [2.000] 8.2901 [0.000] 8.2904 [0.000] 8.2904 [0.000] 8.2904 [0.000] +[kpt 9 0 4] 10.0794 [0.000] 10.0794 [0.000] 10.0794 [0.000] 10.0794 [0.000] Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 0/100 step time: 0.27 scf time: 48.87 secs RMS[dV]: 1.53e-07 ] + quench: [md: 0/100 scf: 0/100 step time: 0.46 scf time: 60.23 secs RMS[dV]: 9.14e-08 ] -average potential = 3.65e-17 +average potential = 5.55e-17 -Diagonalization using lapack for step=1 count=241 +Diagonalization using lapack for step=1 count=251 -Diagonalization using lapack for step=1 count=242 +Diagonalization using lapack for step=1 count=252 -Diagonalization using lapack for step=1 count=243 +Diagonalization using lapack for step=1 count=253 -Diagonalization using lapack for step=1 count=244 +Diagonalization using lapack for step=1 count=254 -Diagonalization using lapack for step=1 count=245 +Diagonalization using lapack for step=1 count=255 -FERMI ENERGY = 5.91818004 eV -@@ EIGENVALUE SUM = 0.195954 Ha +FERMI ENERGY = 5.91810548 eV +@@ EIGENVALUE SUM = 0.195903 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226428 Ha -@@ VXC = -10.474890 Ha -@@ EXC = -7.987082 Ha -@@ FOCK = -1.762262 Ha -@@ TOTAL ENERGY = -31.579922 Ha -@@ estimated error = 1.41e-10 Ha +@@ ELECTROSTATIC = -2.226461 Ha +@@ VXC = -10.474910 Ha +@@ EXC = -7.987096 Ha +@@ FOCK = -1.762263 Ha +@@ TOTAL ENERGY = -31.579998 Ha +@@ estimated error = 1.18e-10 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 1/100 step time: 0.27 scf time: 49.13 secs RMS[dV]: 1.14e-06 ] + quench: [md: 0/100 scf: 1/100 step time: 0.46 scf time: 60.69 secs RMS[dV]: 1.05e-06 ] -average potential = -3.43e-16 +average potential = -6.17e-17 -Diagonalization using lapack for step=2 count=246 +Diagonalization using lapack for step=2 count=256 -Diagonalization using lapack for step=2 count=247 +Diagonalization using lapack for step=2 count=257 -Diagonalization using lapack for step=2 count=248 +Diagonalization using lapack for step=2 count=258 -Diagonalization using lapack for step=2 count=249 +Diagonalization using lapack for step=2 count=259 -Diagonalization using lapack for step=2 count=250 +Diagonalization using lapack for step=2 count=260 -FERMI ENERGY = 5.91818851 eV -@@ EIGENVALUE SUM = 0.195961 Ha +FERMI ENERGY = 5.91811381 eV +@@ EIGENVALUE SUM = 0.195911 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226438 Ha -@@ VXC = -10.474895 Ha -@@ EXC = -7.987086 Ha -@@ FOCK = -1.762262 Ha -@@ TOTAL ENERGY = -31.579922 Ha -@@ estimated error = 5.61e-11 Ha +@@ ELECTROSTATIC = -2.226470 Ha +@@ VXC = -10.474915 Ha +@@ EXC = -7.987099 Ha +@@ FOCK = -1.762263 Ha +@@ TOTAL ENERGY = -31.579999 Ha +@@ estimated error = 5.17e-11 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 2/100 step time: 0.26 scf time: 49.40 secs RMS[dV]: 6.87e-07 ] + quench: [md: 0/100 scf: 2/100 step time: 0.45 scf time: 61.14 secs RMS[dV]: 6.70e-07 ] -average potential = -3.83e-17 +average potential = 2.63e-16 -Diagonalization using lapack for step=3 count=251 +Diagonalization using lapack for step=3 count=261 -Diagonalization using lapack for step=3 count=252 +Diagonalization using lapack for step=3 count=262 -Diagonalization using lapack for step=3 count=253 +Diagonalization using lapack for step=3 count=263 -Diagonalization using lapack for step=3 count=254 +Diagonalization using lapack for step=3 count=264 -Diagonalization using lapack for step=3 count=255 +Diagonalization using lapack for step=3 count=265 -FERMI ENERGY = 5.91819288 eV -@@ EIGENVALUE SUM = 0.195965 Ha +FERMI ENERGY = 5.91811829 eV +@@ EIGENVALUE SUM = 0.195915 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226443 Ha -@@ VXC = -10.474898 Ha -@@ EXC = -7.987088 Ha -@@ FOCK = -1.762262 Ha -@@ TOTAL ENERGY = -31.579922 Ha -@@ estimated error = 1.70e-11 Ha +@@ ELECTROSTATIC = -2.226476 Ha +@@ VXC = -10.474918 Ha +@@ EXC = -7.987101 Ha +@@ FOCK = -1.762263 Ha +@@ TOTAL ENERGY = -31.579999 Ha +@@ estimated error = 1.67e-11 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 3/100 step time: 0.27 scf time: 49.66 secs RMS[dV]: 3.64e-07 ] + quench: [md: 0/100 scf: 3/100 step time: 0.45 scf time: 61.58 secs RMS[dV]: 3.69e-07 ] -average potential = -1.51e-16 +average potential = 1.15e-16 -Diagonalization using lapack for step=4 count=256 +Diagonalization using lapack for step=4 count=266 -Diagonalization using lapack for step=4 count=257 +Diagonalization using lapack for step=4 count=267 -Diagonalization using lapack for step=4 count=258 +Diagonalization using lapack for step=4 count=268 -Diagonalization using lapack for step=4 count=259 +Diagonalization using lapack for step=4 count=269 -Diagonalization using lapack for step=4 count=260 +Diagonalization using lapack for step=4 count=270 -FERMI ENERGY = 5.91819500 eV -@@ EIGENVALUE SUM = 0.195967 Ha +FERMI ENERGY = 5.91812056 eV +@@ EIGENVALUE SUM = 0.195917 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226445 Ha -@@ VXC = -10.474900 Ha -@@ EXC = -7.987088 Ha -@@ FOCK = -1.762262 Ha -@@ TOTAL ENERGY = -31.579922 Ha -@@ estimated error = 4.75e-12 Ha +@@ ELECTROSTATIC = -2.226478 Ha +@@ VXC = -10.474919 Ha +@@ EXC = -7.987102 Ha +@@ FOCK = -1.762263 Ha +@@ TOTAL ENERGY = -31.579999 Ha +@@ estimated error = 4.87e-12 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 4/100 step time: 0.27 scf time: 49.93 secs RMS[dV]: 1.86e-07 ] + quench: [md: 0/100 scf: 4/100 step time: 0.46 scf time: 62.05 secs RMS[dV]: 1.94e-07 ] - Finished EXX inner loop in 5 scf steps, exx step time = 7.16, vexx_rms = 1.06e-07, total energy = -31.579922 Ha + Finished EXX inner loop in 5 scf steps, exx step time = 8.06, vexx_rms = 1.06e-07, total energy = -31.579999 Ha -Diagonalization using lapack for step=0 count=261 +Diagonalization using lapack for step=0 count=271 -Diagonalization using lapack for step=0 count=262 +Diagonalization using lapack for step=0 count=272 -Diagonalization using lapack for step=0 count=263 +Diagonalization using lapack for step=0 count=273 -Diagonalization using lapack for step=0 count=264 +Diagonalization using lapack for step=0 count=274 -Diagonalization using lapack for step=0 count=265 +Diagonalization using lapack for step=0 count=275 -FERMI ENERGY = 5.91817750 eV -@@ EIGENVALUE SUM = 0.195962 Ha +FERMI ENERGY = 5.91810319 eV +@@ EIGENVALUE SUM = 0.195911 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226446 Ha -@@ VXC = -10.474900 Ha -@@ EXC = -7.987089 Ha -@@ FOCK = -1.762276 Ha -@@ TOTAL ENERGY = -31.579914 Ha +@@ ELECTROSTATIC = -2.226479 Ha +@@ VXC = -10.474920 Ha +@@ EXC = -7.987103 Ha +@@ FOCK = -1.762277 Ha +@@ TOTAL ENERGY = -31.579991 Ha @@ estimated error = **************** Charge density mixing: Linear with a constant of 0.50 WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.3 Mb -WriteData: writing took 0.0 seconds, writing speed 1612.577 Mbps +WriteData: total size of each of the 8 files = 3.5 Mb +WriteData: writing took 0.0 seconds, writing speed 753.509 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 0 0] -8.0719 [2.000] -3.0350 [2.000] -3.0350 [2.000] -3.0350 [2.000] -3.0350 [2.000] -[kpt 0 0 1] -3.0350 [2.000] -3.0350 [2.000] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] -[kpt 0 0 2] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] 5.9182 [2.000] 5.9182 [2.000] -[kpt 0 0 3] 5.9182 [2.000] 7.2240 [0.000] 7.2240 [0.000] 7.2240 [0.000] 7.2240 [0.000] -[kpt 0 0 4] 7.2240 [0.000] 9.2795 [0.000] 9.2795 [0.000] 9.2795 [0.000] +[kpt 0 0 0] -8.0719 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] +[kpt 0 0 1] -3.0351 [2.000] -3.0351 [2.000] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] +[kpt 0 0 2] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] 5.9181 [2.000] 5.9181 [2.000] +[kpt 0 0 3] 5.9181 [2.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] +[kpt 0 0 4] 7.2238 [0.000] 9.2773 [0.000] 9.2795 [0.000] 9.2795 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 0 0] -7.7361 [2.000] -5.1463 [2.000] -2.9460 [2.000] -2.9460 [2.000] -2.9460 [2.000] -[kpt 1 0 1] -2.9460 [2.000] -0.5629 [2.000] 2.1350 [2.000] 2.1350 [2.000] 2.1350 [2.000] -[kpt 1 0 2] 2.1350 [2.000] 3.0072 [2.000] 3.0072 [2.000] 4.5315 [2.000] 5.0596 [2.000] -[kpt 1 0 3] 5.0596 [2.000] 7.1258 [0.000] 8.5728 [0.000] 8.5728 [0.000] 8.5728 [0.000] -[kpt 1 0 4] 8.5728 [0.000] 8.6708 [0.000] 10.5000 [0.000] 10.5000 [0.000] +[kpt 1 0 0] -7.7362 [2.000] -5.1464 [2.000] -2.9461 [2.000] -2.9461 [2.000] -2.9461 [2.000] +[kpt 1 0 1] -2.9461 [2.000] -0.5630 [2.000] 2.1350 [2.000] 2.1350 [2.000] 2.1350 [2.000] +[kpt 1 0 2] 2.1350 [2.000] 3.0072 [2.000] 3.0072 [2.000] 4.5314 [2.000] 5.0595 [2.000] +[kpt 1 0 3] 5.0595 [2.000] 7.1257 [0.000] 8.5726 [0.000] 8.5726 [0.000] 8.5726 [0.000] +[kpt 1 0 4] 8.5726 [0.000] 8.6707 [0.000] 10.1251 [0.000] 10.4999 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 0 0] -6.7445 [2.000] -6.7444 [2.000] -2.8486 [2.000] -2.8486 [2.000] -2.8486 [2.000] -[kpt 2 0 1] -2.8486 [2.000] 1.6646 [2.000] 1.6646 [2.000] 1.6646 [2.000] 1.6646 [2.000] -[kpt 2 0 2] 2.0549 [2.000] 2.0550 [2.000] 3.8361 [2.000] 3.8361 [2.000] 3.8361 [2.000] -[kpt 2 0 3] 3.8361 [2.000] 7.6973 [0.000] 7.6974 [0.000] 9.8804 [0.000] 9.8804 [0.000] -[kpt 2 0 4] 11.0080 [0.000] 11.0080 [0.000] 11.0080 [0.000] 11.0080 [0.000] +[kpt 2 0 0] -6.7446 [2.000] -6.7445 [2.000] -2.8487 [2.000] -2.8487 [2.000] -2.8487 [2.000] +[kpt 2 0 1] -2.8487 [2.000] 1.6646 [2.000] 1.6646 [2.000] 1.6646 [2.000] 1.6646 [2.000] +[kpt 2 0 2] 2.0548 [2.000] 2.0549 [2.000] 3.8360 [2.000] 3.8360 [2.000] 3.8361 [2.000] +[kpt 2 0 3] 3.8361 [2.000] 7.6972 [0.000] 7.6973 [0.000] 9.8801 [0.000] 9.8802 [0.000] +[kpt 2 0 4] 11.4567 [0.000] 11.4945 [0.000] 11.8671 [0.000] 11.9827 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 0 0] -7.4080 [2.000] -4.9084 [2.000] -4.9084 [2.000] -3.5453 [2.000] -2.3272 [2.000] -[kpt 3 0 1] -0.8272 [2.000] -0.8272 [2.000] 1.1592 [2.000] 2.2102 [2.000] 2.2102 [2.000] +[kpt 3 0 0] -7.4081 [2.000] -4.9085 [2.000] -4.9085 [2.000] -3.5454 [2.000] -2.3273 [2.000] +[kpt 3 0 1] -0.8273 [2.000] -0.8273 [2.000] 1.1592 [2.000] 2.2102 [2.000] 2.2102 [2.000] [kpt 3 0 2] 2.8727 [2.000] 2.8727 [2.000] 3.0008 [2.000] 3.2103 [2.000] 4.1828 [2.000] -[kpt 3 0 3] 5.5971 [2.000] 7.7710 [0.000] 8.5509 [0.000] 8.5509 [0.000] 9.3151 [0.000] -[kpt 3 0 4] 9.3151 [0.000] 9.9047 [0.000] 9.9167 [0.000] 10.0717 [0.000] +[kpt 3 0 3] 5.5971 [2.000] 7.7708 [0.000] 8.5507 [0.000] 8.5507 [0.000] 9.3149 [0.000] +[kpt 3 0 4] 9.3149 [0.000] 9.9047 [0.000] 9.9166 [0.000] 10.0716 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 0 0] -6.4434 [2.000] -6.4432 [2.000] -4.2816 [2.000] -4.2816 [2.000] -1.5450 [2.000] -[kpt 4 0 1] -1.5450 [2.000] 1.1471 [2.000] 1.1472 [2.000] 1.2488 [2.000] 1.2488 [2.000] -[kpt 4 0 2] 2.9614 [2.000] 2.9615 [2.000] 3.0768 [2.000] 3.0768 [2.000] 4.3655 [2.000] -[kpt 4 0 3] 4.3655 [2.000] 9.1102 [0.000] 9.1103 [0.000] 9.5623 [0.000] 9.5623 [0.000] -[kpt 4 0 4] 10.8445 [0.000] 10.8499 [0.000] 11.3900 [0.000] 11.3902 [0.000] +[kpt 4 0 0] -6.4435 [2.000] -6.4433 [2.000] -4.2817 [2.000] -4.2817 [2.000] -1.5451 [2.000] +[kpt 4 0 1] -1.5451 [2.000] 1.1470 [2.000] 1.1471 [2.000] 1.2488 [2.000] 1.2488 [2.000] +[kpt 4 0 2] 2.9614 [2.000] 2.9614 [2.000] 3.0768 [2.000] 3.0768 [2.000] 4.3654 [2.000] +[kpt 4 0 3] 4.3655 [2.000] 9.1101 [0.000] 9.1102 [0.000] 9.5621 [0.000] 9.5621 [0.000] +[kpt 4 0 4] 10.8459 [0.000] 10.8529 [0.000] 11.3899 [0.000] 11.3900 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -[kpt 5 0 0] -5.5769 [2.000] -5.5769 [2.000] -5.5769 [2.000] -5.5767 [2.000] -0.2507 [2.000] -[kpt 5 0 1] -0.2506 [2.000] -0.2506 [2.000] -0.2506 [2.000] 1.7955 [2.000] 1.7955 [2.000] +[kpt 5 0 0] -5.5770 [2.000] -5.5770 [2.000] -5.5769 [2.000] -5.5768 [2.000] -0.2507 [2.000] +[kpt 5 0 1] -0.2507 [2.000] -0.2507 [2.000] -0.2507 [2.000] 1.7955 [2.000] 1.7955 [2.000] [kpt 5 0 2] 1.7955 [2.000] 1.7956 [2.000] 4.4514 [2.000] 4.4514 [2.000] 4.4514 [2.000] -[kpt 5 0 3] 4.4514 [2.000] 9.1707 [0.000] 9.1707 [0.000] 9.1709 [0.000] 9.1709 [0.000] -[kpt 5 0 4] 11.7520 [0.000] 11.7520 [0.000] 11.7520 [0.000] 11.7521 [0.000] +[kpt 5 0 3] 4.4514 [2.000] 9.1706 [0.000] 9.1706 [0.000] 9.1707 [0.000] 9.1707 [0.000] +[kpt 5 0 4] 11.7519 [0.000] 11.7519 [0.000] 11.7519 [0.000] 11.7520 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 -[kpt 6 0 0] -7.0907 [2.000] -4.7618 [2.000] -4.7618 [2.000] -4.7618 [2.000] -1.3122 [2.000] -[kpt 6 0 1] -1.3122 [2.000] -1.3122 [2.000] 1.5806 [2.000] 2.0354 [2.000] 2.0354 [2.000] +[kpt 6 0 0] -7.0908 [2.000] -4.7619 [2.000] -4.7619 [2.000] -4.7619 [2.000] -1.3123 [2.000] +[kpt 6 0 1] -1.3123 [2.000] -1.3123 [2.000] 1.5806 [2.000] 2.0354 [2.000] 2.0354 [2.000] [kpt 6 0 2] 2.0354 [2.000] 3.4636 [2.000] 3.4636 [2.000] 3.4636 [2.000] 5.0923 [2.000] -[kpt 6 0 3] 5.0923 [2.000] 8.1169 [0.000] 8.1169 [0.000] 8.1169 [0.000] 8.8125 [0.000] -[kpt 6 0 4] 10.2899 [0.000] 10.2899 [0.000] 11.2554 [0.000] 11.2554 [0.000] +[kpt 6 0 3] 5.0923 [2.000] 8.1168 [0.000] 8.1168 [0.000] 8.1168 [0.000] 8.8124 [0.000] +[kpt 6 0 4] 10.2897 [0.000] 10.2897 [0.000] 11.2552 [0.000] 11.2552 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 -[kpt 7 0 0] -6.1683 [2.000] -6.1681 [2.000] -4.5849 [2.000] -4.5849 [2.000] -1.7789 [2.000] -[kpt 7 0 1] -1.7789 [2.000] -0.0044 [2.000] -0.0044 [2.000] 2.1314 [2.000] 2.1314 [2.000] -[kpt 7 0 2] 3.5420 [2.000] 3.5420 [2.000] 3.9530 [2.000] 3.9531 [2.000] 4.1690 [2.000] -[kpt 7 0 3] 4.1690 [2.000] 8.9284 [0.000] 8.9285 [0.000] 9.8120 [0.000] 9.8120 [0.000] -[kpt 7 0 4] 9.8573 [0.000] 9.8573 [0.000] 10.4881 [0.000] 10.4882 [0.000] +[kpt 7 0 0] -6.1683 [2.000] -6.1682 [2.000] -4.5850 [2.000] -4.5850 [2.000] -1.7789 [2.000] +[kpt 7 0 1] -1.7789 [2.000] -0.0045 [2.000] -0.0044 [2.000] 2.1314 [2.000] 2.1314 [2.000] +[kpt 7 0 2] 3.5420 [2.000] 3.5420 [2.000] 3.9530 [2.000] 3.9530 [2.000] 4.1690 [2.000] +[kpt 7 0 3] 4.1690 [2.000] 8.9282 [0.000] 8.9283 [0.000] 9.8118 [0.000] 9.8118 [0.000] +[kpt 7 0 4] 9.8572 [0.000] 9.8572 [0.000] 10.4879 [0.000] 10.4880 [0.000] @@ -3711,204 +3889,380 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0 [kpt 8 0 0] -5.4240 [2.000] -5.4240 [2.000] -5.4240 [2.000] -5.4238 [2.000] -1.2860 [2.000] [kpt 8 0 1] -1.2860 [2.000] -1.2860 [2.000] -1.2860 [2.000] 3.2413 [2.000] 3.2413 [2.000] -[kpt 8 0 2] 3.2413 [2.000] 3.2414 [2.000] 4.5161 [2.000] 4.5162 [2.000] 4.5162 [2.000] -[kpt 8 0 3] 4.5162 [2.000] 9.1154 [0.000] 9.1155 [0.000] 9.1157 [0.000] 9.1157 [0.000] -[kpt 8 0 4] 10.6710 [0.000] 10.6710 [0.000] 10.6713 [0.000] 10.6714 [0.000] +[kpt 8 0 2] 3.2413 [2.000] 3.2413 [2.000] 4.5162 [2.000] 4.5162 [2.000] 4.5162 [2.000] +[kpt 8 0 3] 4.5162 [2.000] 9.1153 [0.000] 9.1153 [0.000] 9.1155 [0.000] 9.1155 [0.000] +[kpt 8 0 4] 10.6711 [0.000] 10.6711 [0.000] 10.6712 [0.000] 10.6712 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 -[kpt 9 0 0] -5.2394 [2.000] -5.2394 [2.000] -5.2394 [2.000] -5.2392 [2.000] -1.9756 [2.000] -[kpt 9 0 1] -1.9756 [2.000] -1.9756 [2.000] -1.9756 [2.000] 4.5851 [2.000] 4.5851 [2.000] -[kpt 9 0 2] 4.5851 [2.000] 4.5851 [2.000] 4.5851 [2.000] 4.5851 [2.000] 4.5851 [2.000] -[kpt 9 0 3] 4.5851 [2.000] 8.2903 [0.000] 8.2906 [0.000] 8.2906 [0.000] 8.2906 [0.000] -[kpt 9 0 4] 10.0796 [0.000] 10.0796 [0.000] 10.0796 [0.000] 10.0796 [0.000] +[kpt 9 0 0] -5.2395 [2.000] -5.2395 [2.000] -5.2395 [2.000] -5.2393 [2.000] -1.9756 [2.000] +[kpt 9 0 1] -1.9756 [2.000] -1.9756 [2.000] -1.9756 [2.000] 4.5852 [2.000] 4.5852 [2.000] +[kpt 9 0 2] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] +[kpt 9 0 3] 4.5852 [2.000] 8.2901 [0.000] 8.2904 [0.000] 8.2904 [0.000] 8.2904 [0.000] +[kpt 9 0 4] 10.0795 [0.000] 10.0795 [0.000] 10.0795 [0.000] 10.0795 [0.000] Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 0/100 step time: 0.27 scf time: 56.03 secs RMS[dV]: 3.89e-08 ] + quench: [md: 0/100 scf: 0/100 step time: 0.47 scf time: 68.27 secs RMS[dV]: 4.02e-08 ] -average potential = 3.46e-17 +average potential = -5.84e-16 -Diagonalization using lapack for step=1 count=266 +Diagonalization using lapack for step=1 count=276 -Diagonalization using lapack for step=1 count=267 +Diagonalization using lapack for step=1 count=277 -Diagonalization using lapack for step=1 count=268 +Diagonalization using lapack for step=1 count=278 -Diagonalization using lapack for step=1 count=269 +Diagonalization using lapack for step=1 count=279 -Diagonalization using lapack for step=1 count=270 +Diagonalization using lapack for step=1 count=280 -FERMI ENERGY = 5.91818069 eV -@@ EIGENVALUE SUM = 0.195965 Ha +FERMI ENERGY = 5.91810640 eV +@@ EIGENVALUE SUM = 0.195914 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226450 Ha -@@ VXC = -10.474902 Ha -@@ EXC = -7.987090 Ha -@@ FOCK = -1.762276 Ha -@@ TOTAL ENERGY = -31.579914 Ha -@@ estimated error = 7.42e-12 Ha +@@ ELECTROSTATIC = -2.226483 Ha +@@ VXC = -10.474922 Ha +@@ EXC = -7.987104 Ha +@@ FOCK = -1.762277 Ha +@@ TOTAL ENERGY = -31.579991 Ha +@@ estimated error = 7.44e-12 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 1/100 step time: 0.27 scf time: 56.30 secs RMS[dV]: 2.59e-07 ] + quench: [md: 0/100 scf: 1/100 step time: 0.46 scf time: 68.73 secs RMS[dV]: 2.61e-07 ] -average potential = -2.64e-16 +average potential = 2.08e-16 -Diagonalization using lapack for step=2 count=271 +Diagonalization using lapack for step=2 count=281 -Diagonalization using lapack for step=2 count=272 +Diagonalization using lapack for step=2 count=282 -Diagonalization using lapack for step=2 count=273 +Diagonalization using lapack for step=2 count=283 -Diagonalization using lapack for step=2 count=274 +Diagonalization using lapack for step=2 count=284 -Diagonalization using lapack for step=2 count=275 +Diagonalization using lapack for step=2 count=285 -FERMI ENERGY = 5.91818264 eV -@@ EIGENVALUE SUM = 0.195966 Ha +FERMI ENERGY = 5.91810842 eV +@@ EIGENVALUE SUM = 0.195916 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226452 Ha -@@ VXC = -10.474903 Ha -@@ EXC = -7.987091 Ha -@@ FOCK = -1.762276 Ha -@@ TOTAL ENERGY = -31.579914 Ha -@@ estimated error = 3.02e-12 Ha +@@ ELECTROSTATIC = -2.226485 Ha +@@ VXC = -10.474923 Ha +@@ EXC = -7.987105 Ha +@@ FOCK = -1.762277 Ha +@@ TOTAL ENERGY = -31.579991 Ha +@@ estimated error = 3.16e-12 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 2/100 step time: 0.27 scf time: 56.57 secs RMS[dV]: 1.58e-07 ] + quench: [md: 0/100 scf: 2/100 step time: 0.52 scf time: 69.25 secs RMS[dV]: 1.64e-07 ] - Finished EXX inner loop in 3 scf steps, exx step time = 6.53, vexx_rms = 2.37e-08, total energy = -31.579914 Ha + Finished EXX inner loop in 3 scf steps, exx step time = 7.19, vexx_rms = 2.38e-08, total energy = -31.579991 Ha -Diagonalization using lapack for step=0 count=276 +Diagonalization using lapack for step=0 count=286 -Diagonalization using lapack for step=0 count=277 +Diagonalization using lapack for step=0 count=287 -Diagonalization using lapack for step=0 count=278 +Diagonalization using lapack for step=0 count=288 -Diagonalization using lapack for step=0 count=279 +Diagonalization using lapack for step=0 count=289 -Diagonalization using lapack for step=0 count=280 +Diagonalization using lapack for step=0 count=290 -FERMI ENERGY = 5.91817955 eV -@@ EIGENVALUE SUM = 0.195966 Ha +FERMI ENERGY = 5.91810539 eV +@@ EIGENVALUE SUM = 0.195915 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226453 Ha -@@ VXC = -10.474904 Ha -@@ EXC = -7.987091 Ha -@@ FOCK = -1.762279 Ha -@@ TOTAL ENERGY = -31.579912 Ha +@@ ELECTROSTATIC = -2.226486 Ha +@@ VXC = -10.474924 Ha +@@ EXC = -7.987105 Ha +@@ FOCK = -1.762280 Ha +@@ TOTAL ENERGY = -31.579990 Ha @@ estimated error = **************** Charge density mixing: Linear with a constant of 0.50 WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.3 Mb -WriteData: writing took 0.0 seconds, writing speed 2265.109 Mbps +WriteData: total size of each of the 8 files = 3.5 Mb +WriteData: writing took 0.0 seconds, writing speed 758.045 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 0 0] -8.0719 [2.000] -3.0350 [2.000] -3.0350 [2.000] -3.0350 [2.000] -3.0350 [2.000] -[kpt 0 0 1] -3.0350 [2.000] -3.0350 [2.000] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] -[kpt 0 0 2] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] 5.9182 [2.000] 5.9182 [2.000] -[kpt 0 0 3] 5.9182 [2.000] 7.2240 [0.000] 7.2240 [0.000] 7.2240 [0.000] 7.2240 [0.000] -[kpt 0 0 4] 7.2240 [0.000] 9.2794 [0.000] 9.2795 [0.000] 9.2795 [0.000] +[kpt 0 0 0] -8.0719 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] +[kpt 0 0 1] -3.0351 [2.000] -3.0351 [2.000] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] +[kpt 0 0 2] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] 5.9181 [2.000] 5.9181 [2.000] +[kpt 0 0 3] 5.9181 [2.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] +[kpt 0 0 4] 7.2238 [0.000] 9.2750 [0.000] 9.2795 [0.000] 9.2795 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 0 0] -7.7361 [2.000] -5.1463 [2.000] -2.9460 [2.000] -2.9460 [2.000] -2.9460 [2.000] -[kpt 1 0 1] -2.9460 [2.000] -0.5629 [2.000] 2.1350 [2.000] 2.1350 [2.000] 2.1350 [2.000] -[kpt 1 0 2] 2.1350 [2.000] 3.0072 [2.000] 3.0072 [2.000] 4.5315 [2.000] 5.0596 [2.000] -[kpt 1 0 3] 5.0596 [2.000] 7.1258 [0.000] 8.5728 [0.000] 8.5728 [0.000] 8.5728 [0.000] -[kpt 1 0 4] 8.5728 [0.000] 8.6708 [0.000] 10.5000 [0.000] 10.5000 [0.000] +[kpt 1 0 0] -7.7362 [2.000] -5.1464 [2.000] -2.9461 [2.000] -2.9461 [2.000] -2.9461 [2.000] +[kpt 1 0 1] -2.9461 [2.000] -0.5630 [2.000] 2.1350 [2.000] 2.1350 [2.000] 2.1350 [2.000] +[kpt 1 0 2] 2.1350 [2.000] 3.0072 [2.000] 3.0072 [2.000] 4.5314 [2.000] 5.0595 [2.000] +[kpt 1 0 3] 5.0595 [2.000] 7.1257 [0.000] 8.5726 [0.000] 8.5726 [0.000] 8.5726 [0.000] +[kpt 1 0 4] 8.5726 [0.000] 8.6707 [0.000] 9.8059 [0.000] 10.4999 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 0 0] -6.7445 [2.000] -6.7444 [2.000] -2.8486 [2.000] -2.8486 [2.000] -2.8486 [2.000] +[kpt 2 0 0] -6.7446 [2.000] -6.7445 [2.000] -2.8487 [2.000] -2.8487 [2.000] -2.8487 [2.000] +[kpt 2 0 1] -2.8487 [2.000] 1.6646 [2.000] 1.6646 [2.000] 1.6646 [2.000] 1.6646 [2.000] +[kpt 2 0 2] 2.0548 [2.000] 2.0549 [2.000] 3.8360 [2.000] 3.8360 [2.000] 3.8361 [2.000] +[kpt 2 0 3] 3.8361 [2.000] 7.6972 [0.000] 7.6973 [0.000] 9.8801 [0.000] 9.8802 [0.000] +[kpt 2 0 4] 11.3927 [0.000] 11.4267 [0.000] 11.8253 [0.000] 11.9698 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 + +[kpt 3 0 0] -7.4081 [2.000] -4.9084 [2.000] -4.9084 [2.000] -3.5454 [2.000] -2.3273 [2.000] +[kpt 3 0 1] -0.8273 [2.000] -0.8273 [2.000] 1.1592 [2.000] 2.2102 [2.000] 2.2102 [2.000] +[kpt 3 0 2] 2.8727 [2.000] 2.8727 [2.000] 3.0008 [2.000] 3.2103 [2.000] 4.1828 [2.000] +[kpt 3 0 3] 5.5971 [2.000] 7.7708 [0.000] 8.5507 [0.000] 8.5507 [0.000] 9.3149 [0.000] +[kpt 3 0 4] 9.3149 [0.000] 9.9047 [0.000] 9.9166 [0.000] 10.0716 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 + +[kpt 4 0 0] -6.4434 [2.000] -6.4433 [2.000] -4.2817 [2.000] -4.2817 [2.000] -1.5451 [2.000] +[kpt 4 0 1] -1.5451 [2.000] 1.1470 [2.000] 1.1471 [2.000] 1.2488 [2.000] 1.2488 [2.000] +[kpt 4 0 2] 2.9614 [2.000] 2.9614 [2.000] 3.0768 [2.000] 3.0768 [2.000] 4.3655 [2.000] +[kpt 4 0 3] 4.3655 [2.000] 9.1101 [0.000] 9.1102 [0.000] 9.5621 [0.000] 9.5621 [0.000] +[kpt 4 0 4] 10.8453 [0.000] 10.8522 [0.000] 11.3899 [0.000] 11.3900 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 + +[kpt 5 0 0] -5.5769 [2.000] -5.5769 [2.000] -5.5769 [2.000] -5.5768 [2.000] -0.2507 [2.000] +[kpt 5 0 1] -0.2507 [2.000] -0.2507 [2.000] -0.2507 [2.000] 1.7955 [2.000] 1.7955 [2.000] +[kpt 5 0 2] 1.7955 [2.000] 1.7956 [2.000] 4.4514 [2.000] 4.4514 [2.000] 4.4514 [2.000] +[kpt 5 0 3] 4.4514 [2.000] 9.1706 [0.000] 9.1706 [0.000] 9.1707 [0.000] 9.1707 [0.000] +[kpt 5 0 4] 11.7519 [0.000] 11.7519 [0.000] 11.7519 [0.000] 11.7520 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 + +[kpt 6 0 0] -7.0908 [2.000] -4.7619 [2.000] -4.7619 [2.000] -4.7619 [2.000] -1.3123 [2.000] +[kpt 6 0 1] -1.3123 [2.000] -1.3123 [2.000] 1.5806 [2.000] 2.0354 [2.000] 2.0354 [2.000] +[kpt 6 0 2] 2.0354 [2.000] 3.4636 [2.000] 3.4636 [2.000] 3.4636 [2.000] 5.0923 [2.000] +[kpt 6 0 3] 5.0923 [2.000] 8.1168 [0.000] 8.1168 [0.000] 8.1168 [0.000] 8.8124 [0.000] +[kpt 6 0 4] 10.2897 [0.000] 10.2897 [0.000] 11.2552 [0.000] 11.2552 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 + +[kpt 7 0 0] -6.1683 [2.000] -6.1682 [2.000] -4.5850 [2.000] -4.5850 [2.000] -1.7789 [2.000] +[kpt 7 0 1] -1.7789 [2.000] -0.0044 [2.000] -0.0044 [2.000] 2.1314 [2.000] 2.1314 [2.000] +[kpt 7 0 2] 3.5420 [2.000] 3.5420 [2.000] 3.9530 [2.000] 3.9530 [2.000] 4.1690 [2.000] +[kpt 7 0 3] 4.1690 [2.000] 8.9282 [0.000] 8.9283 [0.000] 9.8118 [0.000] 9.8118 [0.000] +[kpt 7 0 4] 9.8572 [0.000] 9.8572 [0.000] 10.4879 [0.000] 10.4880 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0.500000 + +[kpt 8 0 0] -5.4240 [2.000] -5.4240 [2.000] -5.4240 [2.000] -5.4238 [2.000] -1.2860 [2.000] +[kpt 8 0 1] -1.2860 [2.000] -1.2860 [2.000] -1.2860 [2.000] 3.2413 [2.000] 3.2413 [2.000] +[kpt 8 0 2] 3.2413 [2.000] 3.2413 [2.000] 4.5162 [2.000] 4.5162 [2.000] 4.5162 [2.000] +[kpt 8 0 3] 4.5162 [2.000] 9.1153 [0.000] 9.1153 [0.000] 9.1155 [0.000] 9.1155 [0.000] +[kpt 8 0 4] 10.6710 [0.000] 10.6711 [0.000] 10.6712 [0.000] 10.6712 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 + +[kpt 9 0 0] -5.2395 [2.000] -5.2395 [2.000] -5.2395 [2.000] -5.2393 [2.000] -1.9756 [2.000] +[kpt 9 0 1] -1.9756 [2.000] -1.9756 [2.000] -1.9756 [2.000] 4.5852 [2.000] 4.5852 [2.000] +[kpt 9 0 2] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] +[kpt 9 0 3] 4.5852 [2.000] 8.2901 [0.000] 8.2904 [0.000] 8.2904 [0.000] 8.2904 [0.000] +[kpt 9 0 4] 10.0795 [0.000] 10.0795 [0.000] 10.0795 [0.000] 10.0795 [0.000] + + + +Total charge in supercell = 32.00000000 + quench: [md: 0/100 scf: 0/100 step time: 0.48 scf time: 75.47 secs RMS[dV]: 3.50e-08 ] + + +average potential = -5.92e-16 + +Diagonalization using lapack for step=1 count=291 + + +Diagonalization using lapack for step=1 count=292 + + +Diagonalization using lapack for step=1 count=293 + + +Diagonalization using lapack for step=1 count=294 + + +Diagonalization using lapack for step=1 count=295 + + +FERMI ENERGY = 5.91810654 eV +@@ EIGENVALUE SUM = 0.195916 Ha +@@ ION_ION = -33.799517 Ha +@@ ELECTROSTATIC = -2.226488 Ha +@@ VXC = -10.474924 Ha +@@ EXC = -7.987106 Ha +@@ FOCK = -1.762280 Ha +@@ TOTAL ENERGY = -31.579990 Ha +@@ estimated error = 1.03e-12 Ha +Charge density mixing: Linear with a constant of 0.50 + quench: [md: 0/100 scf: 1/100 step time: 0.48 scf time: 75.94 secs RMS[dV]: 9.41e-08 ] + + + Finished EXX inner loop in 2 scf steps, exx step time = 6.77, vexx_rms = 6.15e-09, total energy = -31.579990 Ha + +Diagonalization using lapack for step=0 count=296 + + +Diagonalization using lapack for step=0 count=297 + + +Diagonalization using lapack for step=0 count=298 + + +Diagonalization using lapack for step=0 count=299 + + +Diagonalization using lapack for step=0 count=300 + + +FERMI ENERGY = 5.91810617 eV +@@ EIGENVALUE SUM = 0.195917 Ha +@@ ION_ION = -33.799517 Ha +@@ ELECTROSTATIC = -2.226488 Ha +@@ VXC = -10.474925 Ha +@@ EXC = -7.987106 Ha +@@ FOCK = -1.762281 Ha +@@ TOTAL ENERGY = -31.579989 Ha +@@ estimated error = **************** +Charge density mixing: Linear with a constant of 0.50 +WriteRestart: Restart file Waves/wave.out opened... +WriteData: total size of each of the 8 files = 3.5 Mb +WriteData: writing took 0.0 seconds, writing speed 725.801 Mbps +WriteRestart: writing took 0.0 seconds + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 + +[kpt 0 0 0] -8.0719 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] +[kpt 0 0 1] -3.0351 [2.000] -3.0351 [2.000] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] +[kpt 0 0 2] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] 5.9181 [2.000] 5.9181 [2.000] +[kpt 0 0 3] 5.9181 [2.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] +[kpt 0 0 4] 7.2238 [0.000] 9.2723 [0.000] 9.2795 [0.000] 9.2795 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 + +[kpt 1 0 0] -7.7362 [2.000] -5.1464 [2.000] -2.9461 [2.000] -2.9461 [2.000] -2.9461 [2.000] +[kpt 1 0 1] -2.9461 [2.000] -0.5630 [2.000] 2.1350 [2.000] 2.1350 [2.000] 2.1350 [2.000] +[kpt 1 0 2] 2.1350 [2.000] 3.0072 [2.000] 3.0072 [2.000] 4.5314 [2.000] 5.0595 [2.000] +[kpt 1 0 3] 5.0595 [2.000] 7.1257 [0.000] 8.5726 [0.000] 8.5726 [0.000] 8.5726 [0.000] +[kpt 1 0 4] 8.5726 [0.000] 8.6707 [0.000] 9.5180 [0.000] 10.4999 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 + +[kpt 2 0 0] -6.7446 [2.000] -6.7445 [2.000] -2.8487 [2.000] -2.8487 [2.000] -2.8486 [2.000] [kpt 2 0 1] -2.8486 [2.000] 1.6646 [2.000] 1.6646 [2.000] 1.6646 [2.000] 1.6646 [2.000] -[kpt 2 0 2] 2.0549 [2.000] 2.0550 [2.000] 3.8361 [2.000] 3.8361 [2.000] 3.8361 [2.000] -[kpt 2 0 3] 3.8361 [2.000] 7.6973 [0.000] 7.6974 [0.000] 9.8804 [0.000] 9.8804 [0.000] -[kpt 2 0 4] 11.0080 [0.000] 11.0080 [0.000] 11.0081 [0.000] 11.0081 [0.000] +[kpt 2 0 2] 2.0548 [2.000] 2.0549 [2.000] 3.8360 [2.000] 3.8360 [2.000] 3.8361 [2.000] +[kpt 2 0 3] 3.8361 [2.000] 7.6972 [0.000] 7.6973 [0.000] 9.8801 [0.000] 9.8802 [0.000] +[kpt 2 0 4] 11.3509 [0.000] 11.3819 [0.000] 11.7924 [0.000] 11.9589 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 0 0] -7.4080 [2.000] -4.9084 [2.000] -4.9084 [2.000] -3.5453 [2.000] -2.3272 [2.000] -[kpt 3 0 1] -0.8272 [2.000] -0.8272 [2.000] 1.1592 [2.000] 2.2102 [2.000] 2.2102 [2.000] -[kpt 3 0 2] 2.8728 [2.000] 2.8728 [2.000] 3.0008 [2.000] 3.2103 [2.000] 4.1828 [2.000] -[kpt 3 0 3] 5.5971 [2.000] 7.7710 [0.000] 8.5509 [0.000] 8.5509 [0.000] 9.3151 [0.000] -[kpt 3 0 4] 9.3151 [0.000] 9.9048 [0.000] 9.9167 [0.000] 10.0718 [0.000] +[kpt 3 0 0] -7.4081 [2.000] -4.9084 [2.000] -4.9084 [2.000] -3.5453 [2.000] -2.3273 [2.000] +[kpt 3 0 1] -0.8273 [2.000] -0.8273 [2.000] 1.1592 [2.000] 2.2102 [2.000] 2.2102 [2.000] +[kpt 3 0 2] 2.8727 [2.000] 2.8727 [2.000] 3.0008 [2.000] 3.2103 [2.000] 4.1828 [2.000] +[kpt 3 0 3] 5.5971 [2.000] 7.7708 [0.000] 8.5507 [0.000] 8.5507 [0.000] 9.3149 [0.000] +[kpt 3 0 4] 9.3149 [0.000] 9.9047 [0.000] 9.9166 [0.000] 10.0716 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 0 0] -6.4434 [2.000] -6.4432 [2.000] -4.2816 [2.000] -4.2816 [2.000] -1.5450 [2.000] -[kpt 4 0 1] -1.5450 [2.000] 1.1471 [2.000] 1.1472 [2.000] 1.2488 [2.000] 1.2488 [2.000] -[kpt 4 0 2] 2.9614 [2.000] 2.9615 [2.000] 3.0768 [2.000] 3.0768 [2.000] 4.3655 [2.000] -[kpt 4 0 3] 4.3655 [2.000] 9.1102 [0.000] 9.1103 [0.000] 9.5623 [0.000] 9.5623 [0.000] -[kpt 4 0 4] 10.8439 [0.000] 10.8492 [0.000] 11.3900 [0.000] 11.3902 [0.000] +[kpt 4 0 0] -6.4434 [2.000] -6.4433 [2.000] -4.2817 [2.000] -4.2817 [2.000] -1.5451 [2.000] +[kpt 4 0 1] -1.5451 [2.000] 1.1470 [2.000] 1.1471 [2.000] 1.2488 [2.000] 1.2488 [2.000] +[kpt 4 0 2] 2.9614 [2.000] 2.9614 [2.000] 3.0768 [2.000] 3.0768 [2.000] 4.3655 [2.000] +[kpt 4 0 3] 4.3655 [2.000] 9.1101 [0.000] 9.1102 [0.000] 9.5621 [0.000] 9.5621 [0.000] +[kpt 4 0 4] 10.8449 [0.000] 10.8517 [0.000] 11.3899 [0.000] 11.3900 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -[kpt 5 0 0] -5.5769 [2.000] -5.5769 [2.000] -5.5769 [2.000] -5.5767 [2.000] -0.2507 [2.000] -[kpt 5 0 1] -0.2506 [2.000] -0.2506 [2.000] -0.2506 [2.000] 1.7955 [2.000] 1.7955 [2.000] +[kpt 5 0 0] -5.5769 [2.000] -5.5769 [2.000] -5.5769 [2.000] -5.5768 [2.000] -0.2507 [2.000] +[kpt 5 0 1] -0.2507 [2.000] -0.2507 [2.000] -0.2507 [2.000] 1.7955 [2.000] 1.7955 [2.000] [kpt 5 0 2] 1.7955 [2.000] 1.7956 [2.000] 4.4514 [2.000] 4.4514 [2.000] 4.4514 [2.000] -[kpt 5 0 3] 4.4514 [2.000] 9.1707 [0.000] 9.1707 [0.000] 9.1709 [0.000] 9.1709 [0.000] -[kpt 5 0 4] 11.7520 [0.000] 11.7520 [0.000] 11.7520 [0.000] 11.7521 [0.000] +[kpt 5 0 3] 4.4514 [2.000] 9.1706 [0.000] 9.1706 [0.000] 9.1707 [0.000] 9.1707 [0.000] +[kpt 5 0 4] 11.7519 [0.000] 11.7519 [0.000] 11.7519 [0.000] 11.7520 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 -[kpt 6 0 0] -7.0907 [2.000] -4.7618 [2.000] -4.7618 [2.000] -4.7618 [2.000] -1.3122 [2.000] -[kpt 6 0 1] -1.3122 [2.000] -1.3122 [2.000] 1.5806 [2.000] 2.0354 [2.000] 2.0354 [2.000] -[kpt 6 0 2] 2.0354 [2.000] 3.4636 [2.000] 3.4636 [2.000] 3.4637 [2.000] 5.0923 [2.000] -[kpt 6 0 3] 5.0923 [2.000] 8.1169 [0.000] 8.1169 [0.000] 8.1169 [0.000] 8.8125 [0.000] -[kpt 6 0 4] 10.2899 [0.000] 10.2899 [0.000] 11.2554 [0.000] 11.2554 [0.000] +[kpt 6 0 0] -7.0908 [2.000] -4.7619 [2.000] -4.7619 [2.000] -4.7619 [2.000] -1.3123 [2.000] +[kpt 6 0 1] -1.3123 [2.000] -1.3123 [2.000] 1.5806 [2.000] 2.0354 [2.000] 2.0354 [2.000] +[kpt 6 0 2] 2.0354 [2.000] 3.4636 [2.000] 3.4636 [2.000] 3.4636 [2.000] 5.0923 [2.000] +[kpt 6 0 3] 5.0923 [2.000] 8.1168 [0.000] 8.1168 [0.000] 8.1168 [0.000] 8.8124 [0.000] +[kpt 6 0 4] 10.2897 [0.000] 10.2897 [0.000] 11.2552 [0.000] 11.2552 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 -[kpt 7 0 0] -6.1683 [2.000] -6.1681 [2.000] -4.5849 [2.000] -4.5849 [2.000] -1.7789 [2.000] +[kpt 7 0 0] -6.1683 [2.000] -6.1682 [2.000] -4.5850 [2.000] -4.5850 [2.000] -1.7789 [2.000] [kpt 7 0 1] -1.7789 [2.000] -0.0044 [2.000] -0.0044 [2.000] 2.1314 [2.000] 2.1314 [2.000] -[kpt 7 0 2] 3.5420 [2.000] 3.5420 [2.000] 3.9530 [2.000] 3.9531 [2.000] 4.1690 [2.000] -[kpt 7 0 3] 4.1690 [2.000] 8.9284 [0.000] 8.9285 [0.000] 9.8120 [0.000] 9.8120 [0.000] -[kpt 7 0 4] 9.8573 [0.000] 9.8573 [0.000] 10.4881 [0.000] 10.4882 [0.000] +[kpt 7 0 2] 3.5420 [2.000] 3.5420 [2.000] 3.9530 [2.000] 3.9530 [2.000] 4.1690 [2.000] +[kpt 7 0 3] 4.1690 [2.000] 8.9283 [0.000] 8.9283 [0.000] 9.8118 [0.000] 9.8118 [0.000] +[kpt 7 0 4] 9.8572 [0.000] 9.8572 [0.000] 10.4879 [0.000] 10.4880 [0.000] @@ -3917,174 +4271,174 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0 [kpt 8 0 0] -5.4240 [2.000] -5.4240 [2.000] -5.4240 [2.000] -5.4238 [2.000] -1.2860 [2.000] [kpt 8 0 1] -1.2860 [2.000] -1.2860 [2.000] -1.2860 [2.000] 3.2413 [2.000] 3.2413 [2.000] -[kpt 8 0 2] 3.2413 [2.000] 3.2414 [2.000] 4.5161 [2.000] 4.5162 [2.000] 4.5162 [2.000] -[kpt 8 0 3] 4.5162 [2.000] 9.1154 [0.000] 9.1155 [0.000] 9.1157 [0.000] 9.1157 [0.000] -[kpt 8 0 4] 10.6709 [0.000] 10.6710 [0.000] 10.6713 [0.000] 10.6714 [0.000] +[kpt 8 0 2] 3.2413 [2.000] 3.2413 [2.000] 4.5162 [2.000] 4.5162 [2.000] 4.5162 [2.000] +[kpt 8 0 3] 4.5162 [2.000] 9.1153 [0.000] 9.1153 [0.000] 9.1155 [0.000] 9.1155 [0.000] +[kpt 8 0 4] 10.6710 [0.000] 10.6711 [0.000] 10.6712 [0.000] 10.6712 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 -[kpt 9 0 0] -5.2394 [2.000] -5.2394 [2.000] -5.2394 [2.000] -5.2392 [2.000] -1.9756 [2.000] -[kpt 9 0 1] -1.9756 [2.000] -1.9756 [2.000] -1.9756 [2.000] 4.5851 [2.000] 4.5851 [2.000] -[kpt 9 0 2] 4.5851 [2.000] 4.5851 [2.000] 4.5851 [2.000] 4.5851 [2.000] 4.5852 [2.000] -[kpt 9 0 3] 4.5852 [2.000] 8.2903 [0.000] 8.2906 [0.000] 8.2906 [0.000] 8.2906 [0.000] -[kpt 9 0 4] 10.0796 [0.000] 10.0796 [0.000] 10.0796 [0.000] 10.0796 [0.000] +[kpt 9 0 0] -5.2395 [2.000] -5.2395 [2.000] -5.2395 [2.000] -5.2393 [2.000] -1.9756 [2.000] +[kpt 9 0 1] -1.9756 [2.000] -1.9756 [2.000] -1.9756 [2.000] 4.5852 [2.000] 4.5852 [2.000] +[kpt 9 0 2] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] +[kpt 9 0 3] 4.5852 [2.000] 8.2901 [0.000] 8.2904 [0.000] 8.2904 [0.000] 8.2904 [0.000] +[kpt 9 0 4] 10.0795 [0.000] 10.0795 [0.000] 10.0795 [0.000] 10.0795 [0.000] Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 0/100 step time: 0.27 scf time: 62.56 secs RMS[dV]: 3.33e-08 ] + quench: [md: 0/100 scf: 0/100 step time: 0.47 scf time: 82.23 secs RMS[dV]: 2.14e-08 ] -average potential = -1.82e-16 +average potential = -1.27e-16 -Diagonalization using lapack for step=1 count=281 +Diagonalization using lapack for step=1 count=301 -Diagonalization using lapack for step=1 count=282 +Diagonalization using lapack for step=1 count=302 -Diagonalization using lapack for step=1 count=283 +Diagonalization using lapack for step=1 count=303 -Diagonalization using lapack for step=1 count=284 +Diagonalization using lapack for step=1 count=304 -Diagonalization using lapack for step=1 count=285 +Diagonalization using lapack for step=1 count=305 -FERMI ENERGY = 5.91818066 eV -@@ EIGENVALUE SUM = 0.195967 Ha +FERMI ENERGY = 5.91810667 eV +@@ EIGENVALUE SUM = 0.195917 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226455 Ha -@@ VXC = -10.474905 Ha -@@ EXC = -7.987092 Ha -@@ FOCK = -1.762279 Ha -@@ TOTAL ENERGY = -31.579912 Ha -@@ estimated error = 9.84e-13 Ha +@@ ELECTROSTATIC = -2.226489 Ha +@@ VXC = -10.474925 Ha +@@ EXC = -7.987106 Ha +@@ FOCK = -1.762281 Ha +@@ TOTAL ENERGY = -31.579989 Ha +@@ estimated error = 2.08e-13 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 1/100 step time: 0.27 scf time: 62.83 secs RMS[dV]: 9.09e-08 ] + quench: [md: 0/100 scf: 1/100 step time: 0.47 scf time: 82.69 secs RMS[dV]: 4.10e-08 ] - Finished EXX inner loop in 2 scf steps, exx step time = 6.23, vexx_rms = 5.98e-09, total energy = -31.579912 Ha + Finished EXX inner loop in 2 scf steps, exx step time = 6.67, vexx_rms = 2.38e-09, total energy = -31.579989 Ha -Diagonalization using lapack for step=0 count=286 +Diagonalization using lapack for step=0 count=306 -Diagonalization using lapack for step=0 count=287 +Diagonalization using lapack for step=0 count=307 -Diagonalization using lapack for step=0 count=288 +Diagonalization using lapack for step=0 count=308 -Diagonalization using lapack for step=0 count=289 +Diagonalization using lapack for step=0 count=309 -Diagonalization using lapack for step=0 count=290 +Diagonalization using lapack for step=0 count=310 -FERMI ENERGY = 5.91818027 eV -@@ EIGENVALUE SUM = 0.195967 Ha +FERMI ENERGY = 5.91810657 eV +@@ EIGENVALUE SUM = 0.195917 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226455 Ha -@@ VXC = -10.474905 Ha -@@ EXC = -7.987092 Ha -@@ FOCK = -1.762280 Ha -@@ TOTAL ENERGY = -31.579912 Ha +@@ ELECTROSTATIC = -2.226489 Ha +@@ VXC = -10.474925 Ha +@@ EXC = -7.987106 Ha +@@ FOCK = -1.762281 Ha +@@ TOTAL ENERGY = -31.579989 Ha @@ estimated error = **************** Charge density mixing: Linear with a constant of 0.50 WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.3 Mb -WriteData: writing took 0.0 seconds, writing speed 2044.494 Mbps +WriteData: total size of each of the 8 files = 3.5 Mb +WriteData: writing took 0.0 seconds, writing speed 735.153 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 0 0] -8.0719 [2.000] -3.0350 [2.000] -3.0350 [2.000] -3.0350 [2.000] -3.0350 [2.000] -[kpt 0 0 1] -3.0350 [2.000] -3.0350 [2.000] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] -[kpt 0 0 2] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] 5.9182 [2.000] 5.9182 [2.000] -[kpt 0 0 3] 5.9182 [2.000] 7.2240 [0.000] 7.2240 [0.000] 7.2240 [0.000] 7.2240 [0.000] -[kpt 0 0 4] 7.2240 [0.000] 9.2793 [0.000] 9.2795 [0.000] 9.2795 [0.000] +[kpt 0 0 0] -8.0719 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] +[kpt 0 0 1] -3.0351 [2.000] -3.0351 [2.000] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] +[kpt 0 0 2] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] 5.9181 [2.000] 5.9181 [2.000] +[kpt 0 0 3] 5.9181 [2.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] +[kpt 0 0 4] 7.2238 [0.000] 9.2678 [0.000] 9.2795 [0.000] 9.2795 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 0 0] -7.7361 [2.000] -5.1463 [2.000] -2.9460 [2.000] -2.9460 [2.000] -2.9460 [2.000] -[kpt 1 0 1] -2.9460 [2.000] -0.5629 [2.000] 2.1350 [2.000] 2.1350 [2.000] 2.1350 [2.000] -[kpt 1 0 2] 2.1350 [2.000] 3.0072 [2.000] 3.0072 [2.000] 4.5315 [2.000] 5.0596 [2.000] -[kpt 1 0 3] 5.0596 [2.000] 7.1258 [0.000] 8.5728 [0.000] 8.5728 [0.000] 8.5728 [0.000] -[kpt 1 0 4] 8.5728 [0.000] 8.6708 [0.000] 10.5000 [0.000] 10.5000 [0.000] +[kpt 1 0 0] -7.7362 [2.000] -5.1464 [2.000] -2.9461 [2.000] -2.9461 [2.000] -2.9461 [2.000] +[kpt 1 0 1] -2.9461 [2.000] -0.5630 [2.000] 2.1350 [2.000] 2.1350 [2.000] 2.1350 [2.000] +[kpt 1 0 2] 2.1350 [2.000] 3.0072 [2.000] 3.0072 [2.000] 4.5314 [2.000] 5.0595 [2.000] +[kpt 1 0 3] 5.0595 [2.000] 7.1257 [0.000] 8.5726 [0.000] 8.5726 [0.000] 8.5726 [0.000] +[kpt 1 0 4] 8.5726 [0.000] 8.6707 [0.000] 9.2083 [0.000] 10.4999 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 0 0] -6.7445 [2.000] -6.7444 [2.000] -2.8486 [2.000] -2.8486 [2.000] -2.8486 [2.000] +[kpt 2 0 0] -6.7446 [2.000] -6.7445 [2.000] -2.8487 [2.000] -2.8486 [2.000] -2.8486 [2.000] [kpt 2 0 1] -2.8486 [2.000] 1.6646 [2.000] 1.6646 [2.000] 1.6646 [2.000] 1.6646 [2.000] -[kpt 2 0 2] 2.0549 [2.000] 2.0550 [2.000] 3.8361 [2.000] 3.8361 [2.000] 3.8361 [2.000] -[kpt 2 0 3] 3.8361 [2.000] 7.6973 [0.000] 7.6974 [0.000] 9.8804 [0.000] 9.8804 [0.000] -[kpt 2 0 4] 11.0080 [0.000] 11.0080 [0.000] 11.0081 [0.000] 11.0081 [0.000] +[kpt 2 0 2] 2.0548 [2.000] 2.0549 [2.000] 3.8360 [2.000] 3.8360 [2.000] 3.8361 [2.000] +[kpt 2 0 3] 3.8361 [2.000] 7.6972 [0.000] 7.6973 [0.000] 9.8801 [0.000] 9.8802 [0.000] +[kpt 2 0 4] 11.3115 [0.000] 11.3391 [0.000] 11.7562 [0.000] 11.9460 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 0 0] -7.4080 [2.000] -4.9084 [2.000] -4.9084 [2.000] -3.5453 [2.000] -2.3272 [2.000] -[kpt 3 0 1] -0.8272 [2.000] -0.8272 [2.000] 1.1592 [2.000] 2.2102 [2.000] 2.2102 [2.000] -[kpt 3 0 2] 2.8728 [2.000] 2.8728 [2.000] 3.0008 [2.000] 3.2103 [2.000] 4.1828 [2.000] -[kpt 3 0 3] 5.5971 [2.000] 7.7710 [0.000] 8.5509 [0.000] 8.5509 [0.000] 9.3151 [0.000] -[kpt 3 0 4] 9.3151 [0.000] 9.9048 [0.000] 9.9167 [0.000] 10.0718 [0.000] +[kpt 3 0 0] -7.4081 [2.000] -4.9084 [2.000] -4.9084 [2.000] -3.5453 [2.000] -2.3273 [2.000] +[kpt 3 0 1] -0.8273 [2.000] -0.8273 [2.000] 1.1592 [2.000] 2.2102 [2.000] 2.2102 [2.000] +[kpt 3 0 2] 2.8727 [2.000] 2.8727 [2.000] 3.0008 [2.000] 3.2103 [2.000] 4.1828 [2.000] +[kpt 3 0 3] 5.5971 [2.000] 7.7708 [0.000] 8.5507 [0.000] 8.5507 [0.000] 9.3149 [0.000] +[kpt 3 0 4] 9.3149 [0.000] 9.9047 [0.000] 9.9166 [0.000] 10.0716 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 0 0] -6.4434 [2.000] -6.4432 [2.000] -4.2816 [2.000] -4.2816 [2.000] -1.5450 [2.000] -[kpt 4 0 1] -1.5450 [2.000] 1.1471 [2.000] 1.1472 [2.000] 1.2488 [2.000] 1.2488 [2.000] -[kpt 4 0 2] 2.9614 [2.000] 2.9615 [2.000] 3.0768 [2.000] 3.0768 [2.000] 4.3655 [2.000] -[kpt 4 0 3] 4.3655 [2.000] 9.1102 [0.000] 9.1103 [0.000] 9.5623 [0.000] 9.5623 [0.000] -[kpt 4 0 4] 10.8435 [0.000] 10.8488 [0.000] 11.3900 [0.000] 11.3902 [0.000] +[kpt 4 0 0] -6.4434 [2.000] -6.4433 [2.000] -4.2817 [2.000] -4.2817 [2.000] -1.5451 [2.000] +[kpt 4 0 1] -1.5451 [2.000] 1.1470 [2.000] 1.1471 [2.000] 1.2488 [2.000] 1.2488 [2.000] +[kpt 4 0 2] 2.9614 [2.000] 2.9614 [2.000] 3.0768 [2.000] 3.0768 [2.000] 4.3655 [2.000] +[kpt 4 0 3] 4.3655 [2.000] 9.1101 [0.000] 9.1102 [0.000] 9.5621 [0.000] 9.5621 [0.000] +[kpt 4 0 4] 10.8445 [0.000] 10.8512 [0.000] 11.3899 [0.000] 11.3900 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -[kpt 5 0 0] -5.5769 [2.000] -5.5769 [2.000] -5.5769 [2.000] -5.5767 [2.000] -0.2507 [2.000] -[kpt 5 0 1] -0.2506 [2.000] -0.2506 [2.000] -0.2506 [2.000] 1.7955 [2.000] 1.7955 [2.000] +[kpt 5 0 0] -5.5769 [2.000] -5.5769 [2.000] -5.5769 [2.000] -5.5768 [2.000] -0.2507 [2.000] +[kpt 5 0 1] -0.2507 [2.000] -0.2507 [2.000] -0.2507 [2.000] 1.7955 [2.000] 1.7955 [2.000] [kpt 5 0 2] 1.7955 [2.000] 1.7956 [2.000] 4.4514 [2.000] 4.4514 [2.000] 4.4514 [2.000] -[kpt 5 0 3] 4.4514 [2.000] 9.1707 [0.000] 9.1707 [0.000] 9.1709 [0.000] 9.1709 [0.000] -[kpt 5 0 4] 11.7520 [0.000] 11.7520 [0.000] 11.7520 [0.000] 11.7521 [0.000] +[kpt 5 0 3] 4.4514 [2.000] 9.1706 [0.000] 9.1706 [0.000] 9.1707 [0.000] 9.1707 [0.000] +[kpt 5 0 4] 11.7519 [0.000] 11.7519 [0.000] 11.7519 [0.000] 11.7520 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 -[kpt 6 0 0] -7.0907 [2.000] -4.7618 [2.000] -4.7618 [2.000] -4.7618 [2.000] -1.3122 [2.000] -[kpt 6 0 1] -1.3122 [2.000] -1.3122 [2.000] 1.5806 [2.000] 2.0354 [2.000] 2.0354 [2.000] -[kpt 6 0 2] 2.0354 [2.000] 3.4637 [2.000] 3.4637 [2.000] 3.4637 [2.000] 5.0923 [2.000] -[kpt 6 0 3] 5.0923 [2.000] 8.1169 [0.000] 8.1169 [0.000] 8.1169 [0.000] 8.8125 [0.000] -[kpt 6 0 4] 10.2899 [0.000] 10.2899 [0.000] 11.2554 [0.000] 11.2554 [0.000] +[kpt 6 0 0] -7.0908 [2.000] -4.7619 [2.000] -4.7619 [2.000] -4.7619 [2.000] -1.3123 [2.000] +[kpt 6 0 1] -1.3123 [2.000] -1.3123 [2.000] 1.5806 [2.000] 2.0354 [2.000] 2.0354 [2.000] +[kpt 6 0 2] 2.0354 [2.000] 3.4636 [2.000] 3.4636 [2.000] 3.4636 [2.000] 5.0923 [2.000] +[kpt 6 0 3] 5.0923 [2.000] 8.1168 [0.000] 8.1168 [0.000] 8.1168 [0.000] 8.8124 [0.000] +[kpt 6 0 4] 10.2897 [0.000] 10.2897 [0.000] 11.2552 [0.000] 11.2552 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 -[kpt 7 0 0] -6.1683 [2.000] -6.1681 [2.000] -4.5849 [2.000] -4.5849 [2.000] -1.7789 [2.000] +[kpt 7 0 0] -6.1683 [2.000] -6.1682 [2.000] -4.5850 [2.000] -4.5850 [2.000] -1.7789 [2.000] [kpt 7 0 1] -1.7789 [2.000] -0.0044 [2.000] -0.0044 [2.000] 2.1314 [2.000] 2.1314 [2.000] -[kpt 7 0 2] 3.5420 [2.000] 3.5420 [2.000] 3.9530 [2.000] 3.9531 [2.000] 4.1690 [2.000] -[kpt 7 0 3] 4.1690 [2.000] 8.9284 [0.000] 8.9285 [0.000] 9.8120 [0.000] 9.8120 [0.000] -[kpt 7 0 4] 9.8573 [0.000] 9.8573 [0.000] 10.4881 [0.000] 10.4882 [0.000] +[kpt 7 0 2] 3.5420 [2.000] 3.5420 [2.000] 3.9530 [2.000] 3.9530 [2.000] 4.1690 [2.000] +[kpt 7 0 3] 4.1690 [2.000] 8.9283 [0.000] 8.9283 [0.000] 9.8118 [0.000] 9.8118 [0.000] +[kpt 7 0 4] 9.8572 [0.000] 9.8572 [0.000] 10.4879 [0.000] 10.4880 [0.000] @@ -4093,174 +4447,174 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0 [kpt 8 0 0] -5.4240 [2.000] -5.4240 [2.000] -5.4240 [2.000] -5.4238 [2.000] -1.2860 [2.000] [kpt 8 0 1] -1.2860 [2.000] -1.2860 [2.000] -1.2860 [2.000] 3.2413 [2.000] 3.2413 [2.000] -[kpt 8 0 2] 3.2413 [2.000] 3.2414 [2.000] 4.5161 [2.000] 4.5162 [2.000] 4.5162 [2.000] -[kpt 8 0 3] 4.5162 [2.000] 9.1154 [0.000] 9.1155 [0.000] 9.1157 [0.000] 9.1157 [0.000] -[kpt 8 0 4] 10.6709 [0.000] 10.6709 [0.000] 10.6713 [0.000] 10.6714 [0.000] +[kpt 8 0 2] 3.2413 [2.000] 3.2413 [2.000] 4.5162 [2.000] 4.5162 [2.000] 4.5162 [2.000] +[kpt 8 0 3] 4.5162 [2.000] 9.1153 [0.000] 9.1153 [0.000] 9.1155 [0.000] 9.1155 [0.000] +[kpt 8 0 4] 10.6710 [0.000] 10.6711 [0.000] 10.6712 [0.000] 10.6712 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 -[kpt 9 0 0] -5.2394 [2.000] -5.2394 [2.000] -5.2394 [2.000] -5.2392 [2.000] -1.9756 [2.000] -[kpt 9 0 1] -1.9756 [2.000] -1.9756 [2.000] -1.9756 [2.000] 4.5851 [2.000] 4.5851 [2.000] -[kpt 9 0 2] 4.5851 [2.000] 4.5851 [2.000] 4.5851 [2.000] 4.5851 [2.000] 4.5852 [2.000] -[kpt 9 0 3] 4.5852 [2.000] 8.2903 [0.000] 8.2906 [0.000] 8.2906 [0.000] 8.2906 [0.000] -[kpt 9 0 4] 10.0796 [0.000] 10.0796 [0.000] 10.0796 [0.000] 10.0796 [0.000] +[kpt 9 0 0] -5.2395 [2.000] -5.2395 [2.000] -5.2395 [2.000] -5.2393 [2.000] -1.9756 [2.000] +[kpt 9 0 1] -1.9756 [2.000] -1.9756 [2.000] -1.9756 [2.000] 4.5852 [2.000] 4.5852 [2.000] +[kpt 9 0 2] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] +[kpt 9 0 3] 4.5852 [2.000] 8.2901 [0.000] 8.2904 [0.000] 8.2904 [0.000] 8.2904 [0.000] +[kpt 9 0 4] 10.0795 [0.000] 10.0795 [0.000] 10.0795 [0.000] 10.0795 [0.000] Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 0/100 step time: 0.27 scf time: 68.79 secs RMS[dV]: 2.04e-08 ] + quench: [md: 0/100 scf: 0/100 step time: 0.47 scf time: 88.90 secs RMS[dV]: 9.20e-09 ] -average potential = -1.30e-16 +average potential = -3.89e-16 -Diagonalization using lapack for step=1 count=291 +Diagonalization using lapack for step=1 count=311 -Diagonalization using lapack for step=1 count=292 +Diagonalization using lapack for step=1 count=312 -Diagonalization using lapack for step=1 count=293 +Diagonalization using lapack for step=1 count=313 -Diagonalization using lapack for step=1 count=294 +Diagonalization using lapack for step=1 count=314 -Diagonalization using lapack for step=1 count=295 +Diagonalization using lapack for step=1 count=315 -FERMI ENERGY = 5.91818073 eV -@@ EIGENVALUE SUM = 0.195968 Ha +FERMI ENERGY = 5.91810676 eV +@@ EIGENVALUE SUM = 0.195917 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226456 Ha -@@ VXC = -10.474905 Ha -@@ EXC = -7.987092 Ha -@@ FOCK = -1.762280 Ha -@@ TOTAL ENERGY = -31.579912 Ha -@@ estimated error = 1.89e-13 Ha +@@ ELECTROSTATIC = -2.226490 Ha +@@ VXC = -10.474925 Ha +@@ EXC = -7.987106 Ha +@@ FOCK = -1.762281 Ha +@@ TOTAL ENERGY = -31.579989 Ha +@@ estimated error = 3.45e-14 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 1/100 step time: 0.28 scf time: 69.07 secs RMS[dV]: 3.85e-08 ] + quench: [md: 0/100 scf: 1/100 step time: 0.47 scf time: 89.36 secs RMS[dV]: 1.62e-08 ] - Finished EXX inner loop in 2 scf steps, exx step time = 6.30, vexx_rms = 2.17e-09, total energy = -31.579912 Ha + Finished EXX inner loop in 2 scf steps, exx step time = 6.54, vexx_rms = 1.06e-09, total energy = -31.579989 Ha -Diagonalization using lapack for step=0 count=296 +Diagonalization using lapack for step=0 count=316 -Diagonalization using lapack for step=0 count=297 +Diagonalization using lapack for step=0 count=317 -Diagonalization using lapack for step=0 count=298 +Diagonalization using lapack for step=0 count=318 -Diagonalization using lapack for step=0 count=299 +Diagonalization using lapack for step=0 count=319 -Diagonalization using lapack for step=0 count=300 +Diagonalization using lapack for step=0 count=320 -FERMI ENERGY = 5.91818063 eV -@@ EIGENVALUE SUM = 0.195968 Ha +FERMI ENERGY = 5.91810671 eV +@@ EIGENVALUE SUM = 0.195918 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226456 Ha -@@ VXC = -10.474905 Ha -@@ EXC = -7.987092 Ha -@@ FOCK = -1.762280 Ha -@@ TOTAL ENERGY = -31.579912 Ha +@@ ELECTROSTATIC = -2.226490 Ha +@@ VXC = -10.474925 Ha +@@ EXC = -7.987106 Ha +@@ FOCK = -1.762281 Ha +@@ TOTAL ENERGY = -31.579989 Ha @@ estimated error = **************** Charge density mixing: Linear with a constant of 0.50 WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.3 Mb -WriteData: writing took 0.0 seconds, writing speed 1720.842 Mbps +WriteData: total size of each of the 8 files = 3.5 Mb +WriteData: writing took 0.0 seconds, writing speed 778.904 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 0 0] -8.0719 [2.000] -3.0350 [2.000] -3.0350 [2.000] -3.0350 [2.000] -3.0350 [2.000] -[kpt 0 0 1] -3.0350 [2.000] -3.0350 [2.000] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] -[kpt 0 0 2] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] 5.9182 [2.000] 5.9182 [2.000] -[kpt 0 0 3] 5.9182 [2.000] 7.2240 [0.000] 7.2240 [0.000] 7.2240 [0.000] 7.2240 [0.000] -[kpt 0 0 4] 7.2240 [0.000] 9.2791 [0.000] 9.2795 [0.000] 9.2795 [0.000] +[kpt 0 0 0] -8.0719 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] +[kpt 0 0 1] -3.0351 [2.000] -3.0351 [2.000] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] +[kpt 0 0 2] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] 5.9181 [2.000] 5.9181 [2.000] +[kpt 0 0 3] 5.9181 [2.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] +[kpt 0 0 4] 7.2238 [0.000] 9.2607 [0.000] 9.2795 [0.000] 9.2795 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 0 0] -7.7361 [2.000] -5.1463 [2.000] -2.9460 [2.000] -2.9460 [2.000] -2.9460 [2.000] -[kpt 1 0 1] -2.9460 [2.000] -0.5629 [2.000] 2.1350 [2.000] 2.1350 [2.000] 2.1350 [2.000] -[kpt 1 0 2] 2.1350 [2.000] 3.0072 [2.000] 3.0072 [2.000] 4.5315 [2.000] 5.0596 [2.000] -[kpt 1 0 3] 5.0596 [2.000] 7.1258 [0.000] 8.5728 [0.000] 8.5728 [0.000] 8.5728 [0.000] -[kpt 1 0 4] 8.5728 [0.000] 8.6708 [0.000] 10.5000 [0.000] 10.5000 [0.000] +[kpt 1 0 0] -7.7362 [2.000] -5.1464 [2.000] -2.9461 [2.000] -2.9461 [2.000] -2.9461 [2.000] +[kpt 1 0 1] -2.9461 [2.000] -0.5630 [2.000] 2.1350 [2.000] 2.1350 [2.000] 2.1350 [2.000] +[kpt 1 0 2] 2.1350 [2.000] 3.0072 [2.000] 3.0072 [2.000] 4.5314 [2.000] 5.0595 [2.000] +[kpt 1 0 3] 5.0595 [2.000] 7.1257 [0.000] 8.5726 [0.000] 8.5726 [0.000] 8.5726 [0.000] +[kpt 1 0 4] 8.5726 [0.000] 8.6707 [0.000] 8.9172 [0.000] 10.4999 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 0 0] -6.7445 [2.000] -6.7444 [2.000] -2.8486 [2.000] -2.8486 [2.000] -2.8486 [2.000] +[kpt 2 0 0] -6.7446 [2.000] -6.7445 [2.000] -2.8486 [2.000] -2.8486 [2.000] -2.8486 [2.000] [kpt 2 0 1] -2.8486 [2.000] 1.6646 [2.000] 1.6646 [2.000] 1.6646 [2.000] 1.6646 [2.000] -[kpt 2 0 2] 2.0549 [2.000] 2.0550 [2.000] 3.8361 [2.000] 3.8361 [2.000] 3.8361 [2.000] -[kpt 2 0 3] 3.8361 [2.000] 7.6973 [0.000] 7.6974 [0.000] 9.8804 [0.000] 9.8804 [0.000] -[kpt 2 0 4] 11.0081 [0.000] 11.0081 [0.000] 11.0081 [0.000] 11.0081 [0.000] +[kpt 2 0 2] 2.0548 [2.000] 2.0549 [2.000] 3.8360 [2.000] 3.8360 [2.000] 3.8361 [2.000] +[kpt 2 0 3] 3.8361 [2.000] 7.6972 [0.000] 7.6973 [0.000] 9.8801 [0.000] 9.8802 [0.000] +[kpt 2 0 4] 11.2746 [0.000] 11.2987 [0.000] 11.7167 [0.000] 11.9310 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 0 0] -7.4080 [2.000] -4.9084 [2.000] -4.9084 [2.000] -3.5453 [2.000] -2.3272 [2.000] -[kpt 3 0 1] -0.8272 [2.000] -0.8272 [2.000] 1.1592 [2.000] 2.2102 [2.000] 2.2102 [2.000] -[kpt 3 0 2] 2.8728 [2.000] 2.8728 [2.000] 3.0008 [2.000] 3.2103 [2.000] 4.1828 [2.000] -[kpt 3 0 3] 5.5971 [2.000] 7.7710 [0.000] 8.5509 [0.000] 8.5509 [0.000] 9.3151 [0.000] -[kpt 3 0 4] 9.3151 [0.000] 9.9048 [0.000] 9.9167 [0.000] 10.0718 [0.000] +[kpt 3 0 0] -7.4081 [2.000] -4.9084 [2.000] -4.9084 [2.000] -3.5453 [2.000] -2.3273 [2.000] +[kpt 3 0 1] -0.8273 [2.000] -0.8273 [2.000] 1.1592 [2.000] 2.2102 [2.000] 2.2102 [2.000] +[kpt 3 0 2] 2.8727 [2.000] 2.8727 [2.000] 3.0008 [2.000] 3.2103 [2.000] 4.1828 [2.000] +[kpt 3 0 3] 5.5971 [2.000] 7.7708 [0.000] 8.5507 [0.000] 8.5507 [0.000] 9.3149 [0.000] +[kpt 3 0 4] 9.3149 [0.000] 9.9047 [0.000] 9.9166 [0.000] 10.0716 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 0 0] -6.4434 [2.000] -6.4432 [2.000] -4.2816 [2.000] -4.2816 [2.000] -1.5450 [2.000] -[kpt 4 0 1] -1.5450 [2.000] 1.1471 [2.000] 1.1472 [2.000] 1.2488 [2.000] 1.2488 [2.000] -[kpt 4 0 2] 2.9615 [2.000] 2.9615 [2.000] 3.0768 [2.000] 3.0768 [2.000] 4.3655 [2.000] -[kpt 4 0 3] 4.3655 [2.000] 9.1102 [0.000] 9.1103 [0.000] 9.5623 [0.000] 9.5623 [0.000] -[kpt 4 0 4] 10.8431 [0.000] 10.8483 [0.000] 11.3900 [0.000] 11.3902 [0.000] +[kpt 4 0 0] -6.4434 [2.000] -6.4433 [2.000] -4.2817 [2.000] -4.2817 [2.000] -1.5451 [2.000] +[kpt 4 0 1] -1.5451 [2.000] 1.1470 [2.000] 1.1471 [2.000] 1.2488 [2.000] 1.2488 [2.000] +[kpt 4 0 2] 2.9614 [2.000] 2.9614 [2.000] 3.0768 [2.000] 3.0768 [2.000] 4.3655 [2.000] +[kpt 4 0 3] 4.3655 [2.000] 9.1101 [0.000] 9.1102 [0.000] 9.5621 [0.000] 9.5621 [0.000] +[kpt 4 0 4] 10.8442 [0.000] 10.8507 [0.000] 11.3899 [0.000] 11.3900 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -[kpt 5 0 0] -5.5769 [2.000] -5.5769 [2.000] -5.5769 [2.000] -5.5767 [2.000] -0.2507 [2.000] -[kpt 5 0 1] -0.2506 [2.000] -0.2506 [2.000] -0.2506 [2.000] 1.7955 [2.000] 1.7955 [2.000] +[kpt 5 0 0] -5.5769 [2.000] -5.5769 [2.000] -5.5769 [2.000] -5.5768 [2.000] -0.2507 [2.000] +[kpt 5 0 1] -0.2507 [2.000] -0.2507 [2.000] -0.2507 [2.000] 1.7955 [2.000] 1.7955 [2.000] [kpt 5 0 2] 1.7955 [2.000] 1.7956 [2.000] 4.4514 [2.000] 4.4514 [2.000] 4.4514 [2.000] -[kpt 5 0 3] 4.4514 [2.000] 9.1707 [0.000] 9.1707 [0.000] 9.1709 [0.000] 9.1709 [0.000] -[kpt 5 0 4] 11.7520 [0.000] 11.7520 [0.000] 11.7520 [0.000] 11.7521 [0.000] +[kpt 5 0 3] 4.4514 [2.000] 9.1706 [0.000] 9.1706 [0.000] 9.1707 [0.000] 9.1707 [0.000] +[kpt 5 0 4] 11.7519 [0.000] 11.7519 [0.000] 11.7519 [0.000] 11.7520 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 -[kpt 6 0 0] -7.0907 [2.000] -4.7618 [2.000] -4.7618 [2.000] -4.7618 [2.000] -1.3122 [2.000] -[kpt 6 0 1] -1.3122 [2.000] -1.3122 [2.000] 1.5806 [2.000] 2.0354 [2.000] 2.0354 [2.000] -[kpt 6 0 2] 2.0354 [2.000] 3.4637 [2.000] 3.4637 [2.000] 3.4637 [2.000] 5.0923 [2.000] -[kpt 6 0 3] 5.0923 [2.000] 8.1169 [0.000] 8.1169 [0.000] 8.1169 [0.000] 8.8125 [0.000] -[kpt 6 0 4] 10.2899 [0.000] 10.2899 [0.000] 11.2554 [0.000] 11.2554 [0.000] +[kpt 6 0 0] -7.0908 [2.000] -4.7619 [2.000] -4.7619 [2.000] -4.7619 [2.000] -1.3123 [2.000] +[kpt 6 0 1] -1.3123 [2.000] -1.3123 [2.000] 1.5806 [2.000] 2.0354 [2.000] 2.0354 [2.000] +[kpt 6 0 2] 2.0354 [2.000] 3.4636 [2.000] 3.4636 [2.000] 3.4636 [2.000] 5.0923 [2.000] +[kpt 6 0 3] 5.0923 [2.000] 8.1168 [0.000] 8.1168 [0.000] 8.1168 [0.000] 8.8124 [0.000] +[kpt 6 0 4] 10.2897 [0.000] 10.2897 [0.000] 11.2552 [0.000] 11.2552 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 -[kpt 7 0 0] -6.1683 [2.000] -6.1681 [2.000] -4.5849 [2.000] -4.5849 [2.000] -1.7789 [2.000] +[kpt 7 0 0] -6.1683 [2.000] -6.1682 [2.000] -4.5850 [2.000] -4.5850 [2.000] -1.7789 [2.000] [kpt 7 0 1] -1.7789 [2.000] -0.0044 [2.000] -0.0044 [2.000] 2.1314 [2.000] 2.1314 [2.000] -[kpt 7 0 2] 3.5420 [2.000] 3.5420 [2.000] 3.9530 [2.000] 3.9531 [2.000] 4.1690 [2.000] -[kpt 7 0 3] 4.1690 [2.000] 8.9284 [0.000] 8.9285 [0.000] 9.8120 [0.000] 9.8120 [0.000] -[kpt 7 0 4] 9.8573 [0.000] 9.8573 [0.000] 10.4881 [0.000] 10.4882 [0.000] +[kpt 7 0 2] 3.5420 [2.000] 3.5420 [2.000] 3.9530 [2.000] 3.9530 [2.000] 4.1690 [2.000] +[kpt 7 0 3] 4.1690 [2.000] 8.9283 [0.000] 8.9283 [0.000] 9.8118 [0.000] 9.8118 [0.000] +[kpt 7 0 4] 9.8572 [0.000] 9.8572 [0.000] 10.4879 [0.000] 10.4880 [0.000] @@ -4269,150 +4623,150 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0 [kpt 8 0 0] -5.4240 [2.000] -5.4240 [2.000] -5.4240 [2.000] -5.4238 [2.000] -1.2860 [2.000] [kpt 8 0 1] -1.2860 [2.000] -1.2860 [2.000] -1.2860 [2.000] 3.2413 [2.000] 3.2413 [2.000] -[kpt 8 0 2] 3.2413 [2.000] 3.2414 [2.000] 4.5161 [2.000] 4.5162 [2.000] 4.5162 [2.000] -[kpt 8 0 3] 4.5162 [2.000] 9.1154 [0.000] 9.1155 [0.000] 9.1157 [0.000] 9.1157 [0.000] -[kpt 8 0 4] 10.6709 [0.000] 10.6709 [0.000] 10.6713 [0.000] 10.6714 [0.000] +[kpt 8 0 2] 3.2413 [2.000] 3.2413 [2.000] 4.5162 [2.000] 4.5162 [2.000] 4.5162 [2.000] +[kpt 8 0 3] 4.5162 [2.000] 9.1153 [0.000] 9.1153 [0.000] 9.1155 [0.000] 9.1155 [0.000] +[kpt 8 0 4] 10.6710 [0.000] 10.6710 [0.000] 10.6712 [0.000] 10.6712 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 -[kpt 9 0 0] -5.2394 [2.000] -5.2394 [2.000] -5.2394 [2.000] -5.2392 [2.000] -1.9756 [2.000] -[kpt 9 0 1] -1.9756 [2.000] -1.9756 [2.000] -1.9756 [2.000] 4.5851 [2.000] 4.5851 [2.000] -[kpt 9 0 2] 4.5851 [2.000] 4.5851 [2.000] 4.5851 [2.000] 4.5851 [2.000] 4.5852 [2.000] -[kpt 9 0 3] 4.5852 [2.000] 8.2903 [0.000] 8.2906 [0.000] 8.2906 [0.000] 8.2906 [0.000] -[kpt 9 0 4] 10.0796 [0.000] 10.0796 [0.000] 10.0796 [0.000] 10.0796 [0.000] +[kpt 9 0 0] -5.2395 [2.000] -5.2395 [2.000] -5.2395 [2.000] -5.2393 [2.000] -1.9756 [2.000] +[kpt 9 0 1] -1.9756 [2.000] -1.9756 [2.000] -1.9756 [2.000] 4.5852 [2.000] 4.5852 [2.000] +[kpt 9 0 2] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] +[kpt 9 0 3] 4.5852 [2.000] 8.2901 [0.000] 8.2904 [0.000] 8.2904 [0.000] 8.2904 [0.000] +[kpt 9 0 4] 10.0795 [0.000] 10.0795 [0.000] 10.0795 [0.000] 10.0795 [0.000] Total charge in supercell = 32.00000000 - quench: [md: 0/100 scf: 0/100 step time: 0.27 scf time: 75.09 secs RMS[dV]: 8.55e-09 ] + quench: [md: 0/100 scf: 0/100 step time: 0.46 scf time: 95.41 secs RMS[dV]: 3.80e-09 ] -average potential = 6.82e-17 +average potential = 5.35e-17 -Diagonalization using lapack for step=1 count=301 +Diagonalization using lapack for step=1 count=321 -Diagonalization using lapack for step=1 count=302 +Diagonalization using lapack for step=1 count=322 -Diagonalization using lapack for step=1 count=303 +Diagonalization using lapack for step=1 count=323 -Diagonalization using lapack for step=1 count=304 +Diagonalization using lapack for step=1 count=324 -Diagonalization using lapack for step=1 count=305 +Diagonalization using lapack for step=1 count=325 -FERMI ENERGY = 5.91818080 eV -@@ EIGENVALUE SUM = 0.195968 Ha +FERMI ENERGY = 5.91810679 eV +@@ EIGENVALUE SUM = 0.195918 Ha @@ ION_ION = -33.799517 Ha -@@ ELECTROSTATIC = -2.226456 Ha -@@ VXC = -10.474906 Ha -@@ EXC = -7.987092 Ha -@@ FOCK = -1.762280 Ha -@@ TOTAL ENERGY = -31.579912 Ha -@@ estimated error = 2.92e-14 Ha +@@ ELECTROSTATIC = -2.226490 Ha +@@ VXC = -10.474925 Ha +@@ EXC = -7.987106 Ha +@@ FOCK = -1.762281 Ha +@@ TOTAL ENERGY = -31.579989 Ha +@@ estimated error = 6.02e-15 Ha Charge density mixing: Linear with a constant of 0.50 - quench: [md: 0/100 scf: 1/100 step time: 0.27 scf time: 75.37 secs RMS[dV]: 1.46e-08 ] + quench: [md: 0/100 scf: 1/100 step time: 0.45 scf time: 95.86 secs RMS[dV]: 6.67e-09 ] - Finished EXX outer loop in 10 exx steps, elapsed time = 81.30, vexx_rms = 8.96e-10, total energy = -31.579912 Ha + Finished EXX outer loop in 11 exx steps, elapsed time = 101.44, vexx_rms = 5.56e-10, total energy = -31.579989 Ha - Convergence criterion reached: potential RMS (1.46e-08) is lower than threshold (1.00e-07) + Convergence criterion reached: potential RMS (6.67e-09) is lower than threshold (1.00e-07) potential convergence has been achieved. stopping ... -[ 0 2 67 82 ] Quench.cpp: final total energy = -31.57991193 Ha +[ 0 2 71 102 ] Quench.cpp: final total energy = -31.57998926 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 2 0] -8.0719 [2.000] -3.0350 [2.000] -3.0350 [2.000] -3.0350 [2.000] -3.0350 [2.000] -[kpt 0 2 1] -3.0350 [2.000] -3.0350 [2.000] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] -[kpt 0 2 2] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] 5.9182 [2.000] 5.9182 [2.000] -[kpt 0 2 3] 5.9182 [2.000] 7.2240 [0.000] 7.2240 [0.000] 7.2240 [0.000] 7.2240 [0.000] -[kpt 0 2 4] 7.2240 [0.000] 9.2789 [0.000] 9.2795 [0.000] 9.2795 [0.000] +[kpt 0 2 0] -8.0719 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] -3.0351 [2.000] +[kpt 0 2 1] -3.0351 [2.000] -3.0351 [2.000] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] +[kpt 0 2 2] 2.7207 [2.000] 2.7207 [2.000] 2.7207 [2.000] 5.9181 [2.000] 5.9181 [2.000] +[kpt 0 2 3] 5.9181 [2.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] 7.2238 [0.000] +[kpt 0 2 4] 7.2238 [0.000] 9.2561 [0.000] 9.2795 [0.000] 9.2795 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.000000 0.250000 -[kpt 1 2 0] -7.7361 [2.000] -5.1463 [2.000] -2.9460 [2.000] -2.9460 [2.000] -2.9460 [2.000] -[kpt 1 2 1] -2.9460 [2.000] -0.5629 [2.000] 2.1350 [2.000] 2.1350 [2.000] 2.1350 [2.000] -[kpt 1 2 2] 2.1350 [2.000] 3.0072 [2.000] 3.0072 [2.000] 4.5315 [2.000] 5.0596 [2.000] -[kpt 1 2 3] 5.0596 [2.000] 7.1258 [0.000] 8.5728 [0.000] 8.5728 [0.000] 8.5728 [0.000] -[kpt 1 2 4] 8.5728 [0.000] 8.6708 [0.000] 10.5000 [0.000] 10.5000 [0.000] +[kpt 1 2 0] -7.7362 [2.000] -5.1464 [2.000] -2.9461 [2.000] -2.9461 [2.000] -2.9461 [2.000] +[kpt 1 2 1] -2.9461 [2.000] -0.5630 [2.000] 2.1350 [2.000] 2.1350 [2.000] 2.1350 [2.000] +[kpt 1 2 2] 2.1350 [2.000] 3.0072 [2.000] 3.0072 [2.000] 4.5314 [2.000] 5.0595 [2.000] +[kpt 1 2 3] 5.0595 [2.000] 7.1257 [0.000] 8.5726 [0.000] 8.5726 [0.000] 8.5726 [0.000] +[kpt 1 2 4] 8.5726 [0.000] 8.6707 [0.000] 8.8025 [0.000] 10.4999 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.000000 0.500000 -[kpt 2 2 0] -6.7445 [2.000] -6.7444 [2.000] -2.8486 [2.000] -2.8486 [2.000] -2.8486 [2.000] +[kpt 2 2 0] -6.7446 [2.000] -6.7445 [2.000] -2.8486 [2.000] -2.8486 [2.000] -2.8486 [2.000] [kpt 2 2 1] -2.8486 [2.000] 1.6646 [2.000] 1.6646 [2.000] 1.6646 [2.000] 1.6646 [2.000] -[kpt 2 2 2] 2.0549 [2.000] 2.0550 [2.000] 3.8361 [2.000] 3.8361 [2.000] 3.8361 [2.000] -[kpt 2 2 3] 3.8361 [2.000] 7.6973 [0.000] 7.6974 [0.000] 9.8804 [0.000] 9.8804 [0.000] -[kpt 2 2 4] 11.0080 [0.000] 11.0080 [0.000] 11.0081 [0.000] 11.0081 [0.000] +[kpt 2 2 2] 2.0548 [2.000] 2.0549 [2.000] 3.8360 [2.000] 3.8360 [2.000] 3.8361 [2.000] +[kpt 2 2 3] 3.8361 [2.000] 7.6972 [0.000] 7.6973 [0.000] 9.8801 [0.000] 9.8802 [0.000] +[kpt 2 2 4] 11.2570 [0.000] 11.2794 [0.000] 11.6996 [0.000] 11.9246 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.000000 0.250000 0.250000 -[kpt 3 2 0] -7.4080 [2.000] -4.9084 [2.000] -4.9084 [2.000] -3.5453 [2.000] -2.3272 [2.000] -[kpt 3 2 1] -0.8272 [2.000] -0.8272 [2.000] 1.1592 [2.000] 2.2102 [2.000] 2.2102 [2.000] -[kpt 3 2 2] 2.8728 [2.000] 2.8728 [2.000] 3.0008 [2.000] 3.2103 [2.000] 4.1828 [2.000] -[kpt 3 2 3] 5.5971 [2.000] 7.7710 [0.000] 8.5509 [0.000] 8.5509 [0.000] 9.3151 [0.000] -[kpt 3 2 4] 9.3151 [0.000] 9.9048 [0.000] 9.9167 [0.000] 10.0718 [0.000] +[kpt 3 2 0] -7.4081 [2.000] -4.9084 [2.000] -4.9084 [2.000] -3.5453 [2.000] -2.3273 [2.000] +[kpt 3 2 1] -0.8273 [2.000] -0.8273 [2.000] 1.1592 [2.000] 2.2102 [2.000] 2.2102 [2.000] +[kpt 3 2 2] 2.8727 [2.000] 2.8727 [2.000] 3.0008 [2.000] 3.2103 [2.000] 4.1828 [2.000] +[kpt 3 2 3] 5.5971 [2.000] 7.7708 [0.000] 8.5507 [0.000] 8.5507 [0.000] 9.3149 [0.000] +[kpt 3 2 4] 9.3149 [0.000] 9.9047 [0.000] 9.9166 [0.000] 10.0716 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.000000 0.250000 0.500000 -[kpt 4 2 0] -6.4434 [2.000] -6.4432 [2.000] -4.2816 [2.000] -4.2816 [2.000] -1.5450 [2.000] -[kpt 4 2 1] -1.5450 [2.000] 1.1471 [2.000] 1.1472 [2.000] 1.2488 [2.000] 1.2488 [2.000] -[kpt 4 2 2] 2.9615 [2.000] 2.9615 [2.000] 3.0768 [2.000] 3.0768 [2.000] 4.3655 [2.000] -[kpt 4 2 3] 4.3655 [2.000] 9.1102 [0.000] 9.1103 [0.000] 9.5623 [0.000] 9.5623 [0.000] -[kpt 4 2 4] 10.8432 [0.000] 10.8479 [0.000] 11.3900 [0.000] 11.3902 [0.000] +[kpt 4 2 0] -6.4434 [2.000] -6.4433 [2.000] -4.2817 [2.000] -4.2817 [2.000] -1.5451 [2.000] +[kpt 4 2 1] -1.5451 [2.000] 1.1470 [2.000] 1.1471 [2.000] 1.2488 [2.000] 1.2488 [2.000] +[kpt 4 2 2] 2.9614 [2.000] 2.9614 [2.000] 3.0768 [2.000] 3.0768 [2.000] 4.3655 [2.000] +[kpt 4 2 3] 4.3655 [2.000] 9.1101 [0.000] 9.1102 [0.000] 9.5621 [0.000] 9.5621 [0.000] +[kpt 4 2 4] 10.8442 [0.000] 10.8503 [0.000] 11.3899 [0.000] 11.3900 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.000000 0.500000 0.500000 -[kpt 5 2 0] -5.5769 [2.000] -5.5769 [2.000] -5.5769 [2.000] -5.5767 [2.000] -0.2507 [2.000] -[kpt 5 2 1] -0.2506 [2.000] -0.2506 [2.000] -0.2506 [2.000] 1.7955 [2.000] 1.7955 [2.000] +[kpt 5 2 0] -5.5769 [2.000] -5.5769 [2.000] -5.5769 [2.000] -5.5768 [2.000] -0.2507 [2.000] +[kpt 5 2 1] -0.2507 [2.000] -0.2507 [2.000] -0.2507 [2.000] 1.7955 [2.000] 1.7955 [2.000] [kpt 5 2 2] 1.7955 [2.000] 1.7956 [2.000] 4.4514 [2.000] 4.4514 [2.000] 4.4514 [2.000] -[kpt 5 2 3] 4.4514 [2.000] 9.1707 [0.000] 9.1707 [0.000] 9.1709 [0.000] 9.1709 [0.000] -[kpt 5 2 4] 11.7520 [0.000] 11.7520 [0.000] 11.7520 [0.000] 11.7521 [0.000] +[kpt 5 2 3] 4.4514 [2.000] 9.1706 [0.000] 9.1706 [0.000] 9.1707 [0.000] 9.1707 [0.000] +[kpt 5 2 4] 11.7519 [0.000] 11.7519 [0.000] 11.7519 [0.000] 11.7520 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 6]: 0.250000 0.250000 0.250000 -[kpt 6 2 0] -7.0907 [2.000] -4.7618 [2.000] -4.7618 [2.000] -4.7618 [2.000] -1.3122 [2.000] -[kpt 6 2 1] -1.3122 [2.000] -1.3122 [2.000] 1.5806 [2.000] 2.0354 [2.000] 2.0354 [2.000] -[kpt 6 2 2] 2.0354 [2.000] 3.4637 [2.000] 3.4637 [2.000] 3.4637 [2.000] 5.0923 [2.000] -[kpt 6 2 3] 5.0923 [2.000] 8.1169 [0.000] 8.1169 [0.000] 8.1169 [0.000] 8.8125 [0.000] -[kpt 6 2 4] 10.2899 [0.000] 10.2899 [0.000] 11.2554 [0.000] 11.2554 [0.000] +[kpt 6 2 0] -7.0908 [2.000] -4.7619 [2.000] -4.7619 [2.000] -4.7619 [2.000] -1.3123 [2.000] +[kpt 6 2 1] -1.3123 [2.000] -1.3123 [2.000] 1.5806 [2.000] 2.0354 [2.000] 2.0354 [2.000] +[kpt 6 2 2] 2.0354 [2.000] 3.4636 [2.000] 3.4636 [2.000] 3.4636 [2.000] 5.0923 [2.000] +[kpt 6 2 3] 5.0923 [2.000] 8.1168 [0.000] 8.1168 [0.000] 8.1168 [0.000] 8.8124 [0.000] +[kpt 6 2 4] 10.2897 [0.000] 10.2897 [0.000] 11.2551 [0.000] 11.2551 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 7]: 0.250000 0.250000 0.500000 -[kpt 7 2 0] -6.1683 [2.000] -6.1681 [2.000] -4.5849 [2.000] -4.5849 [2.000] -1.7789 [2.000] +[kpt 7 2 0] -6.1683 [2.000] -6.1682 [2.000] -4.5850 [2.000] -4.5850 [2.000] -1.7789 [2.000] [kpt 7 2 1] -1.7789 [2.000] -0.0044 [2.000] -0.0044 [2.000] 2.1314 [2.000] 2.1314 [2.000] -[kpt 7 2 2] 3.5420 [2.000] 3.5420 [2.000] 3.9530 [2.000] 3.9531 [2.000] 4.1690 [2.000] -[kpt 7 2 3] 4.1690 [2.000] 8.9284 [0.000] 8.9285 [0.000] 9.8120 [0.000] 9.8120 [0.000] -[kpt 7 2 4] 9.8573 [0.000] 9.8573 [0.000] 10.4881 [0.000] 10.4882 [0.000] +[kpt 7 2 2] 3.5420 [2.000] 3.5420 [2.000] 3.9530 [2.000] 3.9530 [2.000] 4.1690 [2.000] +[kpt 7 2 3] 4.1690 [2.000] 8.9283 [0.000] 8.9283 [0.000] 9.8118 [0.000] 9.8118 [0.000] +[kpt 7 2 4] 9.8572 [0.000] 9.8572 [0.000] 10.4879 [0.000] 10.4880 [0.000] @@ -4421,30 +4775,30 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 8]: 0.250000 0.500000 0 [kpt 8 2 0] -5.4240 [2.000] -5.4240 [2.000] -5.4240 [2.000] -5.4238 [2.000] -1.2860 [2.000] [kpt 8 2 1] -1.2860 [2.000] -1.2860 [2.000] -1.2860 [2.000] 3.2413 [2.000] 3.2413 [2.000] -[kpt 8 2 2] 3.2413 [2.000] 3.2414 [2.000] 4.5161 [2.000] 4.5162 [2.000] 4.5162 [2.000] -[kpt 8 2 3] 4.5162 [2.000] 9.1154 [0.000] 9.1155 [0.000] 9.1157 [0.000] 9.1157 [0.000] -[kpt 8 2 4] 10.6710 [0.000] 10.6710 [0.000] 10.6713 [0.000] 10.6714 [0.000] +[kpt 8 2 2] 3.2413 [2.000] 3.2413 [2.000] 4.5162 [2.000] 4.5162 [2.000] 4.5162 [2.000] +[kpt 8 2 3] 4.5162 [2.000] 9.1153 [0.000] 9.1153 [0.000] 9.1155 [0.000] 9.1155 [0.000] +[kpt 8 2 4] 10.6710 [0.000] 10.6711 [0.000] 10.6712 [0.000] 10.6712 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 9]: 0.500000 0.500000 0.500000 -[kpt 9 2 0] -5.2394 [2.000] -5.2394 [2.000] -5.2394 [2.000] -5.2392 [2.000] -1.9756 [2.000] -[kpt 9 2 1] -1.9756 [2.000] -1.9756 [2.000] -1.9756 [2.000] 4.5851 [2.000] 4.5851 [2.000] -[kpt 9 2 2] 4.5851 [2.000] 4.5851 [2.000] 4.5851 [2.000] 4.5851 [2.000] 4.5852 [2.000] -[kpt 9 2 3] 4.5852 [2.000] 8.2903 [0.000] 8.2906 [0.000] 8.2906 [0.000] 8.2906 [0.000] -[kpt 9 2 4] 10.0796 [0.000] 10.0796 [0.000] 10.0796 [0.000] 10.0796 [0.000] +[kpt 9 2 0] -5.2395 [2.000] -5.2395 [2.000] -5.2395 [2.000] -5.2393 [2.000] -1.9756 [2.000] +[kpt 9 2 1] -1.9756 [2.000] -1.9756 [2.000] -1.9756 [2.000] 4.5852 [2.000] 4.5852 [2.000] +[kpt 9 2 2] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] 4.5852 [2.000] +[kpt 9 2 3] 4.5852 [2.000] 8.2901 [0.000] 8.2904 [0.000] 8.2904 [0.000] 8.2904 [0.000] +[kpt 9 2 4] 10.0795 [0.000] 10.0795 [0.000] 10.0795 [0.000] 10.0795 [0.000] Total charge in supercell = 32.00000000 - volume and energy per atom = 19.65685015 -107.41664077 eV + volume and energy per atom = 19.65685015 -107.41690377 eV - Vdd took 0.000031 seconds + Vdd took 0.000039 seconds WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.3 Mb -WriteData: writing took 0.0 seconds, writing speed 2375.602 Mbps +WriteData: total size of each of the 8 files = 3.5 Mb +WriteData: writing took 0.0 seconds, writing speed 753.353 Mbps WriteRestart: writing took 0.0 seconds @@ -4454,13 +4808,13 @@ WriteRestart: writing took 0.0 seconds @ION Ion Species X Y Z Charge FX FY FZ Movable @ION 1 Si 0.0000000 0.0000000 0.0000000 0.011 -0.0000000 -0.0000000 0.0000000 1 1 1 -@ION 2 Si 5.1000000 5.1000000 0.0000000 -0.000 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 2 Si 5.1000000 5.1000000 0.0000000 0.003 0.0000000 0.0000000 0.0000000 1 1 1 @ION 3 Si 0.0000000 5.1000000 5.1000000 -0.001 -0.0000000 0.0000000 -0.0000000 1 1 1 -@ION 4 Si 5.1000000 0.0000000 5.1000000 -0.007 0.0000000 -0.0000000 -0.0000000 1 1 1 -@ION 5 Si 2.5500000 2.5500000 2.5500000 0.004 -0.0000000 -0.0000000 -0.0000000 1 1 1 -@ION 6 Si 7.6500000 7.6500000 2.5500000 0.001 0.0000000 0.0000000 -0.0000000 1 1 1 -@ION 7 Si 2.5500000 7.6500000 7.6500000 -0.003 -0.0000000 0.0000000 0.0000000 1 1 1 -@ION 8 Si 7.6500000 2.5500000 7.6500000 -0.005 0.0000000 -0.0000000 0.0000000 1 1 1 +@ION 4 Si 5.1000000 0.0000000 5.1000000 -0.004 0.0000000 -0.0000000 -0.0000000 1 1 1 +@ION 5 Si 2.5500000 2.5500000 2.5500000 0.002 -0.0000000 -0.0000000 -0.0000000 1 1 1 +@ION 6 Si 7.6500000 7.6500000 2.5500000 -0.001 0.0000000 0.0000000 -0.0000000 1 1 1 +@ION 7 Si 2.5500000 7.6500000 7.6500000 -0.004 -0.0000000 0.0000000 0.0000000 1 1 1 +@ION 8 Si 7.6500000 2.5500000 7.6500000 -0.007 0.0000000 -0.0000000 0.0000000 1 1 1 mean FX = 0.00000000 Ha/a0 mean FY = 0.00000000 Ha/a0 @@ -4468,34 +4822,34 @@ WriteRestart: writing took 0.0 seconds max FX = 0.00000000 Ha/a0 (ion 5) max FY = 0.00000000 Ha/a0 (ion 1) - max FZ = 0.00000000 Ha/a0 (ion 5) + max FZ = 0.00000000 Ha/a0 (ion 1) max F[x,y,z] = 0.00000000 Ha/a0 - max |F| = 0.00000000 Ha/a0 (ion 5) + max |F| = 0.00000000 Ha/a0 (ion 1) WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.3 Mb -WriteData: writing took 0.0 seconds, writing speed 1120.567 Mbps +WriteData: total size of each of the 8 files = 3.5 Mb +WriteData: writing took 0.0 seconds, writing speed 1112.585 Mbps WriteRestart: writing took 0.0 seconds --------TIMING INFORMATION FOR Processor owned the most atoms---------------- Total time Per SCF/step -1-TOTAL 82.22 41.11 +1-TOTAL 102.30 51.15 ----------------------------------------------------------------------------- - 1-TOTAL: Init 0.78 0.39 - 1-TOTAL: run 81.44 40.72 + 1-TOTAL: Init 0.73 0.37 + 1-TOTAL: run 101.57 50.79 --------------------------------------------------------------------------- - 1-TOTAL: run: Force 0.05 0.03 - 1-TOTAL: run: Scf steps 17.14 8.57 + 1-TOTAL: run: Force 0.07 0.04 + 1-TOTAL: run: Scf steps 31.51 15.76 -2-Force 0.05 0.03 +2-Force 0.07 0.04 ----------------------------------------------------------------------------- - 2-Force: core correction 0.01 0.00 - 2-Force: corrections 0.01 0.01 - 2-Force: ion-ion 0.00 0.00 + 2-Force: core correction 0.00 0.00 + 2-Force: corrections 0.02 0.01 + 2-Force: ion-ion 0.01 0.00 2-Force: local 0.01 0.00 - 2-Force: non-local 0.02 0.01 + 2-Force: non-local 0.04 0.02 2-Force: non-local-betaxpsi 0.01 0.00 2-Force: non-local-get gamma 0.00 0.00 2-Force: non-local-nlforce_par_Q 0.00 0.00 @@ -4505,100 +4859,104 @@ WriteRestart: writing took 0.0 seconds 2-Force: non-local-veff grad 0.00 0.00 2-Force: symmetrization 0.00 0.00 -2-Init 0.78 0.39 +2-Init 0.73 0.37 ----------------------------------------------------------------------------- 2-Init: GetNewRho 0.01 0.00 - 2-Init: KpointClass 0.56 0.28 + 2-Init: KpointClass 0.41 0.21 2-Init: LcaoGetPsi 0.02 0.01 - 2-Init: LcaoGetRho 0.01 0.01 - 2-Init: ReinitIonicPotentials 0.04 0.02 - 2-Init: betaxpsi 0.01 0.00 - 2-Init: exchange/correlation 0.00 0.00 + 2-Init: LcaoGetRho 0.02 0.01 + 2-Init: ReinitIonicPotentials 0.05 0.03 + 2-Init: betaxpsi 0.01 0.01 + 2-Init: exchange/correlation 0.01 0.00 2-Init: hartree 0.00 0.00 2-Init: normalization 0.00 0.00 - 2-Init: radial potentials 0.08 0.04 - 2-Init: subdiag 0.02 0.01 + 2-Init: radial potentials 0.10 0.05 + 2-Init: subdiag 0.04 0.02 2-Init: weights 0.00 0.00 -2-Scf steps 17.14 8.57 +2-Scf steps 31.51 15.76 ----------------------------------------------------------------------------- - 2-Scf steps: Davidson 1.08 0.54 - 2-Scf steps: GetNewRho 0.34 0.17 - 2-Scf steps: Hartree 0.13 0.07 - 2-Scf steps: MgridSubspace 15.08 7.54 + 2-Scf steps: Davidson 2.00 1.00 + 2-Scf steps: GetNewRho 0.39 0.19 + 2-Scf steps: Hartree 0.18 0.09 + 2-Scf steps: MgridSubspace 27.51 13.75 2-Scf steps: MixRho 0.01 0.00 - 2-Scf steps: exchange/correlation 0.31 0.16 + 2-Scf steps: exchange/correlation 0.56 0.28 -3-MgridSubspace 15.08 7.54 +3-MgridSubspace 27.51 13.75 ----------------------------------------------------------------------------- - 3-MgridSubspace: AppNls 0.42 0.21 - 3-MgridSubspace: Beta x psi 0.65 0.32 - 3-MgridSubspace: Diagonalization 0.84 0.42 - 3-MgridSubspace: Mg_eig 13.14 6.57 + 3-MgridSubspace: AppNls 0.78 0.39 + 3-MgridSubspace: Beta x psi 1.53 0.77 + 3-MgridSubspace: Diagonalization 1.79 0.89 + 3-MgridSubspace: Mg_eig 23.36 11.68 -3-ReinitIonicPotentials 0.04 0.02 +3-ReinitIonicPotentials 0.05 0.03 ----------------------------------------------------------------------------- - 3-ReinitIonicPotentials: GetNlop 0.00 0.00 - 3-ReinitIonicPotentials: GetWeight 0.03 0.02 + 3-ReinitIonicPotentials: GetNlop 0.01 0.00 + 3-ReinitIonicPotentials: GetWeight 0.04 0.02 3-ReinitIonicPotentials: get_QI 0.00 0.00 3-ReinitIonicPotentials: get_qqq 0.00 0.00 3-ReinitIonicPotentials: init_nuc 0.00 0.00 -4-Diagonalization 0.86 0.43 +4-Diagonalization 1.83 0.91 ----------------------------------------------------------------------------- - 4-Diagonalization: AppNls 0.12 0.06 - 4-Diagonalization: Eigensolver 0.06 0.03 - 4-Diagonalization: Update orbitals 0.08 0.04 - 4-Diagonalization: apply operators 0.62 0.31 - 4-Diagonalization: dsygvx/zhegvx/folded 0.05 0.02 - 4-Diagonalization: lapack 0.06 0.03 - 4-Diagonalization: matrix setup/reduce 0.10 0.05 - -5-Functional 0.32 0.16 + 4-Diagonalization: Eigensolver 0.11 0.06 + 4-Diagonalization: Hpsi 1.19 0.60 + 4-Diagonalization: Update orbitals 0.21 0.10 + 4-Diagonalization: dsygvx/zhegvx/folded 0.10 0.05 + 4-Diagonalization: lapack 0.11 0.06 + 4-Diagonalization: matrix setup/reduce 0.31 0.16 + +5-Functional 0.56 0.28 ----------------------------------------------------------------------------- - 5-Functional: Exx init 0.93 0.47 - 5-Functional: Exx potential 63.09 31.54 - 5-Functional: Exx potential fft 51.80 25.90 - 5-Functional: Exx writewfs 0.26 0.13 + 5-Functional: Exx init 1.39 0.70 + 5-Functional: Exx potential 67.99 34.00 + 5-Functional: Exx potential fft 52.90 26.45 + 5-Functional: Exx writewfs 0.81 0.41 5-Functional: apply gradient 0.04 0.02 - 5-Functional: apply laplacian 0.01 0.00 - 5-Functional: libxc 0.22 0.11 - 5-Functional: mmap 0.01 0.01 - 5-Functional: vxc 0.32 0.16 - 5-Functional: vxc grad 0.27 0.13 - 5-Functional: vxc local 0.04 0.02 + 5-Functional: apply laplacian 0.01 0.01 + 5-Functional: libxc 0.42 0.21 + 5-Functional: mmap 0.03 0.02 + 5-Functional: vxc 0.56 0.28 + 5-Functional: vxc grad 0.48 0.24 + 5-Functional: vxc local 0.08 0.04 5-Functional: vxc nonlocal 0.00 0.00 -6-Davidson 1.08 0.54 +6-Davidson 2.00 1.00 ----------------------------------------------------------------------------- - 6-Davidson: Betaxpsi 0.07 0.04 - 6-Davidson: apply hamiltonian 0.20 0.10 - 6-Davidson: diagonalization 0.08 0.04 - 6-Davidson: generate residuals 0.03 0.02 - 6-Davidson: matrix setup/reduce 0.06 0.03 - 6-Davidson: normalization 0.02 0.01 - 6-Davidson: precondition 0.57 0.29 + 6-Davidson: Betaxpsi 0.13 0.06 + 6-Davidson: apply hamiltonian 0.46 0.23 + 6-Davidson: diagonalization 0.14 0.07 + 6-Davidson: generate residuals 0.06 0.03 + 6-Davidson: matrix setup/reduce 0.20 0.10 + 6-Davidson: normalization 0.10 0.05 + 6-Davidson: precondition 0.86 0.43 6-Davidson: refresh h_psi and s_psi 0.00 0.00 6-Davidson: reset hr,sr,vr 0.00 0.00 - 6-Davidson: rotate orbitals 0.01 0.01 + 6-Davidson: rotate orbitals 0.03 0.02 -AppNls 0.59 0.30 +AppNls 1.17 0.58 ----------------------------------------------------------------------------- - AppNls: data_rearrange 0.01 0.01 + AppNls: data_rearrange 0.02 0.01 --------------------------------------------------------------------------- - AppNls: data_rearrange: alloc and zeros 0.01 0.00 + AppNls: data_rearrange: alloc and zeros 0.00 0.00 AppNls: data_rearrange: dnm 0.00 0.00 - AppNls: data_rearrange: sint 0.00 0.00 - AppNls: nv 0.41 0.21 + AppNls: data_rearrange: sint 0.01 0.00 + AppNls: nv 0.97 0.48 AppNls: nv_work 0.00 0.00 -App_gradient 0.05 0.02 +App_gradient 0.07 0.03 + +Compute Hpsi 1.19 0.59 +----------------------------------------------------------------------------- + Compute Hpsi: AppNls 0.31 0.16 + Compute Hpsi: Threaded Apply H 0.88 0.44 -GlobalSums 0.11 0.05 +GlobalSums 0.12 0.06 -Init 0.22 0.11 +Init 0.32 0.16 -Init Voronoi 0.01 0.01 +Init Voronoi 0.02 0.01 Mix rho 0.01 0.00 ----------------------------------------------------------------------------- @@ -4610,20 +4968,20 @@ Orbital 0.00 0.00 Orbital: phase and set 0.00 0.00 Orbital: proj cal 0.00 0.00 -VhPfft 0.13 0.07 +VhPfft 0.17 0.09 Weight 0.00 0.00 -radial beta 0.07 0.04 +radial beta 0.08 0.04 ------------------------- TIMING INFORMATION FOR THREADS ------------------- Min Max Avg -GlobalSums 1.64 1.64 1.64 +GlobalSums 1.40 1.40 1.40 ----------------------------------------------------------------------------- -Mg_eig 13.02 13.02 13.02 +Mg_eig 23.07 23.07 23.07 ----------------------------------------------------------------------------- - Mg_eig: apply hamiltonian 5.90 5.90 5.90 - Mg_eig: mgrid_solv 4.83 4.83 4.83 + Mg_eig: apply hamiltonian 10.50 10.50 10.50 + Mg_eig: mgrid_solv 10.22 10.22 10.22 diff --git a/tests/RMG/atomO_polarized/input.ref.log b/tests/RMG/atomO_polarized/input.ref.log index bd44e7c2d..3637ea57e 100644 --- a/tests/RMG/atomO_polarized/input.ref.log +++ b/tests/RMG/atomO_polarized/input.ref.log @@ -1,4 +1,4 @@ -RMG initialization ... 1 image(s) total, 1 per node. 24 MPI processes/image. Thread level 2. +RMG initialization ... 1 image(s) total, 1 per node. 16 MPI processes/image. Thread level 2. * * * * * * * * * * @@ -8,9 +8,9 @@ RMG initialization ... 1 image(s) total, 1 per node. 24 MPI processes/image. Thr -- A Real Space Multigrid Electronic structure code -- -- More information at www.rmgdft.org -- -Code Revision: v4.0.0_beta_1431_gf9a64df9 -Build Date: Nov 23 2022 09:48:47 -Start time: Wed Nov 23 09:49:41 2022 +Code Revision: 5.0.0_beta1_135_ga9bc109b +Build Date: Mar 29 2023 18:32:46 +Start time: Wed Mar 29 18:33:47 2023 NOTICE: RMG internal pseudopotentials have switched to ONCVP from Ultrasoft. You can revert to Ultrasoft by @@ -31,15 +31,15 @@ Run Setup System charge: Neutral Processor Topology - Total PEs: 12 - X direction: 3 + Total PEs: 8 + X direction: 2 Y direction: 2 Z direction: 2 - MG Threads/PE: 1 - OMP Threads/PE: 1 + MG Threads/PE: 2 + OMP Threads/PE: 2 Grid Points (Linear Anisotropy: 1.000) - X: Total: 128 Per PE: 43 Spacing:0.156 a0 + X: Total: 128 Per PE: 64 Spacing:0.156 a0 Y: Total: 128 Per PE: 64 Spacing:0.156 a0 Z: Total: 128 Per PE: 64 Spacing:0.156 a0 @@ -127,8 +127,8 @@ Pseudopotential generation information: Memory usage (Mbytes): Min Max Total - wave functions 38.54 39.45 469.77 - beta-functions 1.38 1.41 16.79 + wave functions 58.72 58.72 939.54 + beta-functions 4.20 4.20 33.57 @@ -164,13 +164,13 @@ Charge density mixing: Linear with a constant of 0.70 Diagonalization using lapack for step=0 count=2 -FERMI ENERGY = -8.22361035 eV -@@ EIGENVALUE SUM = -3.164847 Ha +FERMI ENERGY = -8.22368636 eV +@@ EIGENVALUE SUM = -3.165124 Ha @@ ION_ION = -28.723844 Ha @@ ELECTROSTATIC = 15.072490 Ha @@ VXC = -4.231619 Ha @@ EXC = -3.265546 Ha -@@ TOTAL ENERGY = -15.850128 Ha +@@ TOTAL ENERGY = -15.850405 Ha @@ estimated error = **************** @@ TOTAL MAGNETIZATION = 1.40000000 Bohr mag/cell @@ ABSOLUTE MAGNETIZATION = 1.40000000 Bohr mag/cell @@ -182,9 +182,9 @@ Charge density mixing: Linear with a constant of 0.70 Creating directory Waves successfully WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.8 Mb -WriteData: writing took 0.0 seconds, writing speed 72.188 Mbps -WriteRestart: writing took 2.5 seconds +WriteData: total size of each of the 8 files = 4.2 Mb +WriteData: writing took 0.1 seconds, writing speed 56.770 Mbps +WriteRestart: writing took 1.9 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 @@ -192,107 +192,107 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 0 0 0] -24.6796 [1.000] -10.2117 [1.000] -10.2117 [1.000] -10.2109 [1.000] 0.1035 [0.000] -[kpt 0 0 1] 6.8666 [0.000] 11.1434 [0.000] +[kpt 0 0 0] -24.6811 [1.000] -10.2134 [1.000] -10.2133 [1.000] -10.2133 [1.000] 0.1042 [0.000] +[kpt 0 0 1] 6.7362 [0.000] 10.9621 [0.000] ------------ SPIN DOWN -------------- -[kpt 0 0 0] -22.5823 [1.000] -8.2238 [0.333] -8.2236 [0.333] -8.2236 [0.333] 0.1500 [0.000] -[kpt 0 0 1] 6.9201 [0.000] 11.1757 [0.000] +[kpt 0 0 0] -22.5826 [1.000] -8.2237 [0.333] -8.2237 [0.333] -8.2237 [0.333] 0.1508 [0.000] +[kpt 0 0 1] 6.7896 [0.000] 10.9948 [0.000] Total charge in supercell = 6.00000000 - quench: [md: 0/100 scf: 0/40 step time: 1.00 scf time: 3.47 secs RMS[dV]: 3.91e-03 ] + quench: [md: 0/100 scf: 0/40 step time: 1.35 scf time: 3.31 secs RMS[dV]: 3.91e-03 ] -average potential = -4.34e-18 +average potential = 1.75e-18 Diagonalization using lapack for step=1 count=3 -FERMI ENERGY = -7.49374565 eV -@@ EIGENVALUE SUM = -3.114806 Ha +FERMI ENERGY = -7.49174072 eV +@@ EIGENVALUE SUM = -3.114606 Ha @@ ION_ION = -28.723844 Ha -@@ ELECTROSTATIC = 14.989322 Ha -@@ VXC = -4.284513 Ha -@@ EXC = -3.305252 Ha -@@ TOTAL ENERGY = -15.870067 Ha -@@ estimated error = 5.80e-04 Ha +@@ ELECTROSTATIC = 14.988878 Ha +@@ VXC = -4.284658 Ha +@@ EXC = -3.305364 Ha +@@ TOTAL ENERGY = -15.870277 Ha +@@ estimated error = 5.86e-04 Ha @@ TOTAL MAGNETIZATION = 1.82000000 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 1.82000014 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 1.82000015 Bohr mag/cell Charge density mixing: Linear with a constant of 0.70 - quench: [md: 0/100 scf: 1/40 step time: 0.92 scf time: 4.39 secs RMS[dV]: 1.17e-03 ] + quench: [md: 0/100 scf: 1/40 step time: 1.18 scf time: 4.49 secs RMS[dV]: 1.18e-03 ] -average potential = 9.43e-18 +average potential = -8.12e-18 Diagonalization using lapack for step=2 count=4 -FERMI ENERGY = -7.18179602 eV -@@ EIGENVALUE SUM = -3.086155 Ha +FERMI ENERGY = -7.18026516 eV +@@ EIGENVALUE SUM = -3.086013 Ha @@ ION_ION = -28.723844 Ha -@@ ELECTROSTATIC = 14.949458 Ha -@@ VXC = -4.308164 Ha -@@ EXC = -3.323035 Ha -@@ TOTAL ENERGY = -15.875412 Ha -@@ estimated error = 1.31e-04 Ha +@@ ELECTROSTATIC = 14.949176 Ha +@@ VXC = -4.308273 Ha +@@ EXC = -3.323118 Ha +@@ TOTAL ENERGY = -15.875527 Ha +@@ estimated error = 1.29e-04 Ha @@ TOTAL MAGNETIZATION = 1.94600000 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 1.94600350 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 1.94600370 Bohr mag/cell Charge density mixing: Linear with a constant of 0.70 - quench: [md: 0/100 scf: 2/40 step time: 1.00 scf time: 5.39 secs RMS[dV]: 6.36e-04 ] + quench: [md: 0/100 scf: 2/40 step time: 1.37 scf time: 5.85 secs RMS[dV]: 6.33e-04 ] -average potential = 1.28e-17 +average potential = -1.66e-17 Diagonalization using lapack for step=3 count=5 -FERMI ENERGY = -7.08748783 eV -@@ EIGENVALUE SUM = -3.081588 Ha +FERMI ENERGY = -7.08687854 eV +@@ EIGENVALUE SUM = -3.081618 Ha @@ ION_ION = -28.723844 Ha -@@ ELECTROSTATIC = 14.941891 Ha -@@ VXC = -4.315461 Ha -@@ EXC = -3.328468 Ha -@@ TOTAL ENERGY = -15.876548 Ha -@@ estimated error = 5.08e-06 Ha +@@ ELECTROSTATIC = 14.941849 Ha +@@ VXC = -4.315503 Ha +@@ EXC = -3.328499 Ha +@@ TOTAL ENERGY = -15.876610 Ha +@@ estimated error = 4.79e-06 Ha @@ TOTAL MAGNETIZATION = 1.98380000 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 1.98380987 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 1.98381036 Bohr mag/cell Charge density mixing: Linear with a constant of 0.70 - quench: [md: 0/100 scf: 3/40 step time: 1.00 scf time: 6.39 secs RMS[dV]: 5.02e-04 ] + quench: [md: 0/100 scf: 3/40 step time: 1.16 scf time: 7.01 secs RMS[dV]: 5.02e-04 ] -average potential = -2.70e-17 +average potential = -1.93e-17 Davidson incomplete convergence steps = 8 -FERMI ENERGY = -7.05917644 eV -@@ EIGENVALUE SUM = -3.085499 Ha +FERMI ENERGY = -7.05902965 eV +@@ EIGENVALUE SUM = -3.085548 Ha @@ ION_ION = -28.723844 Ha -@@ ELECTROSTATIC = 14.943108 Ha -@@ VXC = -4.317564 Ha -@@ EXC = -3.329998 Ha -@@ TOTAL ENERGY = -15.878669 Ha -@@ estimated error = 1.01e-07 Ha +@@ ELECTROSTATIC = 14.943153 Ha +@@ VXC = -4.317580 Ha +@@ EXC = -3.330010 Ha +@@ TOTAL ENERGY = -15.878670 Ha +@@ estimated error = 1.12e-07 Ha @@ TOTAL MAGNETIZATION = 1.99514000 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 1.99515682 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 1.99515770 Bohr mag/cell Charge density mixing: Broyden - quench: [md: 0/100 scf: 4/40 step time: 1.91 scf time: 8.29 secs RMS[dV]: 4.28e-04 ] + quench: [md: 0/100 scf: 4/40 step time: 2.53 scf time: 9.54 secs RMS[dV]: 4.29e-04 ] -average potential = 1.10e-17 -Davidson converged in 7 steps +average potential = -6.78e-19 +Davidson converged in 8 steps -FERMI ENERGY = -7.05323545 eV -@@ EIGENVALUE SUM = -3.087968 Ha +FERMI ENERGY = -7.05065710 eV +@@ EIGENVALUE SUM = -3.088948 Ha @@ ION_ION = -28.723844 Ha -@@ ELECTROSTATIC = 14.945273 Ha -@@ VXC = -4.318511 Ha -@@ EXC = -3.330679 Ha -@@ TOTAL ENERGY = -15.878707 Ha -@@ estimated error = 8.52e-07 Ha -@@ TOTAL MAGNETIZATION = 1.99757000 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 1.99765715 Bohr mag/cell +@@ ELECTROSTATIC = 14.946130 Ha +@@ VXC = -4.318914 Ha +@@ EXC = -3.330969 Ha +@@ TOTAL ENERGY = -15.878717 Ha +@@ estimated error = 8.36e-07 Ha +@@ TOTAL MAGNETIZATION = 1.99854200 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 1.99872110 Bohr mag/cell Charge density mixing: Broyden @@ -301,86 +301,86 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 0 5 0] -24.7475 [1.000] -10.2876 [1.000] -10.2875 [1.000] -10.2875 [1.000] -0.3798 [0.000] -[kpt 0 5 1] 0.8351 [0.000] 1.0444 [0.000] +[kpt 0 5 0] -24.7558 [1.000] -10.2956 [1.000] -10.2955 [1.000] -10.2954 [1.000] -0.3796 [0.000] +[kpt 0 5 1] 0.8357 [0.000] 1.0441 [0.000] ------------ SPIN DOWN -------------- -[kpt 0 5 0] -21.3645 [1.000] -7.0535 [0.333] -7.0534 [0.333] -7.0532 [0.333] -0.2745 [0.000] -[kpt 0 5 1] 0.9690 [0.000] 1.1254 [0.000] +[kpt 0 5 0] -21.3615 [1.000] -7.0509 [0.333] -7.0508 [0.333] -7.0507 [0.333] -0.2784 [0.000] +[kpt 0 5 1] 0.9677 [0.000] 1.1239 [0.000] Total charge in supercell = 6.00000000 - quench: [md: 0/100 scf: 5/40 step time: 1.34 scf time: 9.63 secs RMS[dV]: 5.44e-04 ] + quench: [md: 0/100 scf: 5/40 step time: 1.90 scf time: 11.44 secs RMS[dV]: 7.17e-04 ] -average potential = -2.19e-17 -Davidson converged in 3 steps +average potential = -1.75e-17 +Davidson converged in 2 steps -FERMI ENERGY = -7.04435817 eV -@@ EIGENVALUE SUM = -3.088426 Ha +FERMI ENERGY = -7.04095864 eV +@@ EIGENVALUE SUM = -3.088488 Ha @@ ION_ION = -28.723844 Ha -@@ ELECTROSTATIC = 14.945449 Ha -@@ VXC = -4.319524 Ha -@@ EXC = -3.331426 Ha -@@ TOTAL ENERGY = -15.878722 Ha -@@ estimated error = 2.86e-07 Ha -@@ TOTAL MAGNETIZATION = 1.99893148 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 1.99917944 Bohr mag/cell +@@ ELECTROSTATIC = 14.945411 Ha +@@ VXC = -4.319899 Ha +@@ EXC = -3.331703 Ha +@@ TOTAL ENERGY = -15.878725 Ha +@@ estimated error = 3.06e-07 Ha +@@ TOTAL MAGNETIZATION = 1.99936350 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 1.99969474 Bohr mag/cell Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -4.281124e-11 - minimum charge density with core charge added is -4.281124e-11 - quench: [md: 0/100 scf: 6/40 step time: 0.96 scf time: 10.59 secs RMS[dV]: 4.11e-04 ] + charge density is NEGATIVE after interpolation, minimum is -2.081327e-11 + minimum charge density with core charge added is -2.081327e-11 + quench: [md: 0/100 scf: 6/40 step time: 1.14 scf time: 12.59 secs RMS[dV]: 3.53e-04 ] -average potential = -8.67e-19 -Davidson converged in 4 steps +average potential = -1.22e-17 +Davidson converged in 5 steps -FERMI ENERGY = -7.03540417 eV -@@ EIGENVALUE SUM = -3.088989 Ha +FERMI ENERGY = -7.03513746 eV +@@ EIGENVALUE SUM = -3.088983 Ha @@ ION_ION = -28.723844 Ha -@@ ELECTROSTATIC = 14.945727 Ha -@@ VXC = -4.320577 Ha -@@ EXC = -3.332201 Ha +@@ ELECTROSTATIC = 14.945713 Ha +@@ VXC = -4.320608 Ha +@@ EXC = -3.332223 Ha @@ TOTAL ENERGY = -15.878729 Ha -@@ estimated error = 6.53e-08 Ha -@@ TOTAL MAGNETIZATION = 2.00012902 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 2.00068052 Bohr mag/cell +@@ estimated error = 2.28e-08 Ha +@@ TOTAL MAGNETIZATION = 2.00006437 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 2.00061772 Bohr mag/cell Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -1.502232e-11 - minimum charge density with core charge added is -1.502232e-11 - quench: [md: 0/100 scf: 7/40 step time: 1.10 scf time: 11.69 secs RMS[dV]: 5.43e-04 ] + charge density is NEGATIVE after interpolation, minimum is -1.624585e-11 + minimum charge density with core charge added is -1.624585e-11 + quench: [md: 0/100 scf: 7/40 step time: 1.55 scf time: 14.14 secs RMS[dV]: 4.26e-04 ] -average potential = 1.50e-17 -Davidson converged in 6 steps +average potential = 4.76e-18 +Davidson converged in 4 steps -FERMI ENERGY = -7.03430288 eV -@@ EIGENVALUE SUM = -3.088995 Ha +FERMI ENERGY = -7.03423466 eV +@@ EIGENVALUE SUM = -3.088996 Ha @@ ION_ION = -28.723844 Ha -@@ ELECTROSTATIC = 14.945700 Ha -@@ VXC = -4.320703 Ha -@@ EXC = -3.332293 Ha +@@ ELECTROSTATIC = 14.945699 Ha +@@ VXC = -4.320710 Ha +@@ EXC = -3.332299 Ha @@ TOTAL ENERGY = -15.878729 Ha -@@ estimated error = 3.09e-10 Ha -@@ TOTAL MAGNETIZATION = 2.00004777 Bohr mag/cell -@@ ABSOLUTE MAGNETIZATION = 2.00062355 Bohr mag/cell +@@ estimated error = 8.53e-10 Ha +@@ TOTAL MAGNETIZATION = 2.00005101 Bohr mag/cell +@@ ABSOLUTE MAGNETIZATION = 2.00062884 Bohr mag/cell Charge density mixing: Broyden - charge density is NEGATIVE after interpolation, minimum is -5.898483e-12 - minimum charge density with core charge added is -5.898483e-12 - quench: [md: 0/100 scf: 8/40 step time: 1.41 scf time: 13.10 secs RMS[dV]: 7.11e-05 ] + charge density is NEGATIVE after interpolation, minimum is -1.932174e-12 + minimum charge density with core charge added is -1.932174e-12 + quench: [md: 0/100 scf: 8/40 step time: 1.54 scf time: 15.68 secs RMS[dV]: 5.75e-05 ] - Convergence criterion reached: Energy variation (2.59e-11) is lower than threshold (1.00e-10) + Convergence criterion reached: Energy variation (3.56e-11) is lower than threshold (1.00e-10) potential convergence has been achieved. stopping ... -[ 0 9 9 18 ] Quench.cpp: final total energy = -15.87872917 Ha +[ 0 9 9 20 ] Quench.cpp: final total energy = -15.87872919 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 @@ -388,24 +388,24 @@ KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0 ------------- SPIN UP --------------- -[kpt 0 9 0] -24.7651 [1.000] -10.3044 [1.000] -10.3044 [1.000] -10.3044 [1.000] -0.3771 [0.000] -[kpt 0 9 1] 0.8483 [0.000] 1.0446 [0.000] +[kpt 0 9 0] -24.7652 [1.000] -10.3044 [1.000] -10.3044 [1.000] -10.3044 [1.000] -0.3771 [0.000] +[kpt 0 9 1] 0.8465 [0.000] 1.0447 [0.000] ------------ SPIN DOWN -------------- -[kpt 0 9 0] -21.3433 [1.000] -7.0343 [0.333] -7.0343 [0.333] -7.0343 [0.333] -0.2859 [0.000] -[kpt 0 9 1] 0.9679 [0.000] 1.1160 [0.000] +[kpt 0 9 0] -21.3432 [1.000] -7.0342 [0.333] -7.0342 [0.333] -7.0342 [0.333] -0.2860 [0.000] +[kpt 0 9 1] 0.9676 [0.000] 1.1176 [0.000] Total charge in supercell = 6.00000000 - volume and energy per atom = 1185.47769109 -432.08220485 eV + volume and energy per atom = 1185.47769109 -432.08220531 eV - Vdd took 0.001080 seconds + Vdd took 0.001001 seconds WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.0 Mb -WriteData: writing took 0.0 seconds, writing speed 55.310 Mbps -WriteRestart: writing took 2.4 seconds +WriteData: total size of each of the 8 files = 3.1 Mb +WriteData: writing took 0.1 seconds, writing speed 45.447 Mbps +WriteRestart: writing took 1.9 seconds @@ -426,25 +426,25 @@ WriteRestart: writing took 2.4 seconds max |F| = 0.00000000 Ha/a0 (ion 1) WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.0 Mb -WriteData: writing took 0.0 seconds, writing speed 54.836 Mbps -WriteRestart: writing took 2.4 seconds +WriteData: total size of each of the 8 files = 3.1 Mb +WriteData: writing took 0.1 seconds, writing speed 44.938 Mbps +WriteRestart: writing took 1.9 seconds --------TIMING INFORMATION FOR Processor owned the most atoms---------------- Total time Per SCF/step -1-TOTAL 24.68 2.74 +1-TOTAL 24.25 2.69 ----------------------------------------------------------------------------- - 1-TOTAL: Init 5.36 0.60 - 1-TOTAL: run 19.32 2.15 + 1-TOTAL: Init 4.65 0.52 + 1-TOTAL: run 19.60 2.18 --------------------------------------------------------------------------- 1-TOTAL: run: Force 0.10 0.01 - 1-TOTAL: run: Scf steps 10.62 1.18 + 1-TOTAL: run: Scf steps 13.71 1.52 2-Force 0.10 0.01 ----------------------------------------------------------------------------- - 2-Force: core correction 0.01 0.00 + 2-Force: core correction 0.00 0.00 2-Force: corrections 0.02 0.00 2-Force: ion-ion 0.00 0.00 2-Force: local 0.02 0.00 @@ -454,114 +454,118 @@ WriteRestart: writing took 2.4 seconds 2-Force: non-local-partial gamma 0.00 0.00 2-Force: non-local-veff grad 0.00 0.00 -2-Init 5.36 0.60 +2-Init 4.65 0.52 ----------------------------------------------------------------------------- - 2-Init: GetNewRho 0.01 0.00 - 2-Init: KpointClass 0.64 0.07 - 2-Init: LcaoGetPsi 0.19 0.02 + 2-Init: GetNewRho 0.02 0.00 + 2-Init: KpointClass 0.38 0.04 + 2-Init: LcaoGetPsi 0.10 0.01 2-Init: LcaoGetRho 0.01 0.00 - 2-Init: ReinitIonicPotentials 0.10 0.01 - 2-Init: betaxpsi 0.02 0.00 - 2-Init: exchange/correlation 0.15 0.02 - 2-Init: hartree 0.17 0.02 - 2-Init: normalization 0.01 0.00 - 2-Init: radial potentials 3.16 0.35 - 2-Init: subdiag 0.07 0.01 - 2-Init: weights 0.10 0.01 - -2-Scf steps 10.62 1.18 + 2-Init: ReinitIonicPotentials 0.09 0.01 + 2-Init: betaxpsi 0.00 0.00 + 2-Init: exchange/correlation 0.12 0.01 + 2-Init: hartree 0.08 0.01 + 2-Init: normalization 0.00 0.00 + 2-Init: radial potentials 3.01 0.33 + 2-Init: subdiag 0.11 0.01 + 2-Init: weights 0.13 0.01 + +2-Scf steps 13.71 1.52 ----------------------------------------------------------------------------- - 2-Scf steps: Davidson 4.70 0.52 - 2-Scf steps: GetNewRho 0.07 0.01 - 2-Scf steps: Hartree 1.26 0.14 - 2-Scf steps: MgridSubspace 2.75 0.31 + 2-Scf steps: Davidson 6.78 0.75 + 2-Scf steps: GetNewRho 0.12 0.01 + 2-Scf steps: Hartree 0.92 0.10 + 2-Scf steps: MgridSubspace 3.92 0.44 2-Scf steps: MixRho 0.10 0.01 - 2-Scf steps: exchange/correlation 1.20 0.13 + 2-Scf steps: exchange/correlation 1.27 0.14 -3-MgridSubspace 2.75 0.31 +3-MgridSubspace 3.92 0.44 ----------------------------------------------------------------------------- - 3-MgridSubspace: AppNls 0.20 0.02 - 3-MgridSubspace: Beta x psi 0.09 0.01 + 3-MgridSubspace: AppNls 0.08 0.01 + 3-MgridSubspace: Beta x psi 0.14 0.02 3-MgridSubspace: Diagonalization 0.35 0.04 - 3-MgridSubspace: Mg_eig 2.04 0.23 + 3-MgridSubspace: Mg_eig 0.01 0.00 -3-ReinitIonicPotentials 0.10 0.01 +3-ReinitIonicPotentials 0.09 0.01 ----------------------------------------------------------------------------- - 3-ReinitIonicPotentials: GetNlop 0.00 0.00 - 3-ReinitIonicPotentials: GetWeight 0.09 0.01 + 3-ReinitIonicPotentials: GetNlop 0.01 0.00 + 3-ReinitIonicPotentials: GetWeight 0.04 0.00 3-ReinitIonicPotentials: get_QI 0.00 0.00 3-ReinitIonicPotentials: get_qqq 0.00 0.00 - 3-ReinitIonicPotentials: init_nuc 0.01 0.00 + 3-ReinitIonicPotentials: init_nuc 0.03 0.00 -4-Diagonalization 0.42 0.05 +4-Diagonalization 0.46 0.05 ----------------------------------------------------------------------------- - 4-Diagonalization: AppNls 0.07 0.01 - 4-Diagonalization: Eigensolver 0.00 0.00 - 4-Diagonalization: Update orbitals 0.11 0.01 - 4-Diagonalization: apply operators 0.25 0.03 + 4-Diagonalization: Eigensolver 0.03 0.00 + 4-Diagonalization: Hpsi 0.22 0.02 + 4-Diagonalization: Update orbitals 0.04 0.00 4-Diagonalization: dsygvx/zhegvx/folded 0.00 0.00 - 4-Diagonalization: lapack 0.00 0.00 - 4-Diagonalization: matrix setup/reduce 0.06 0.01 + 4-Diagonalization: lapack 0.03 0.00 + 4-Diagonalization: matrix setup/reduce 0.17 0.02 -5-Functional 1.29 0.14 +5-Functional 1.35 0.15 ----------------------------------------------------------------------------- - 5-Functional: apply gradient 0.67 0.07 - 5-Functional: libxc 0.81 0.09 - 5-Functional: vxc 1.27 0.14 - 5-Functional: vxc grad 0.97 0.11 - 5-Functional: vxc local 0.26 0.03 + 5-Functional: apply gradient 0.53 0.06 + 5-Functional: libxc 0.77 0.09 + 5-Functional: vxc 1.33 0.15 + 5-Functional: vxc grad 0.93 0.10 + 5-Functional: vxc local 0.37 0.04 5-Functional: vxc nonlocal 0.00 0.00 -6-Davidson 4.70 0.52 +6-Davidson 6.78 0.75 ----------------------------------------------------------------------------- - 6-Davidson: Betaxpsi 0.12 0.01 - 6-Davidson: apply hamiltonian 1.37 0.15 - 6-Davidson: diagonalization 0.00 0.00 - 6-Davidson: generate residuals 0.80 0.09 - 6-Davidson: matrix setup/reduce 0.65 0.07 - 6-Davidson: normalization 0.13 0.01 - 6-Davidson: precondition 1.24 0.14 - 6-Davidson: refresh h_psi and s_psi 0.16 0.02 + 6-Davidson: Betaxpsi 0.30 0.03 + 6-Davidson: apply hamiltonian 1.47 0.16 + 6-Davidson: diagonalization 0.06 0.01 + 6-Davidson: generate residuals 0.34 0.04 + 6-Davidson: matrix setup/reduce 1.09 0.12 + 6-Davidson: normalization 0.25 0.03 + 6-Davidson: precondition 3.08 0.34 + 6-Davidson: refresh h_psi and s_psi 0.07 0.01 6-Davidson: reset hr,sr,vr 0.00 0.00 - 6-Davidson: rotate orbitals 0.23 0.03 + 6-Davidson: rotate orbitals 0.09 0.01 -AppNls 0.58 0.06 +AppNls 0.28 0.03 ----------------------------------------------------------------------------- AppNls: data_rearrange 0.00 0.00 --------------------------------------------------------------------------- AppNls: data_rearrange: alloc and zeros 0.00 0.00 AppNls: data_rearrange: dnm 0.00 0.00 AppNls: data_rearrange: sint 0.00 0.00 - AppNls: nv 0.40 0.04 + AppNls: nv 0.18 0.02 AppNls: nv_work 0.00 0.00 -App_gradient 0.64 0.07 +App_gradient 0.55 0.06 + +Compute Hpsi 0.22 0.02 +----------------------------------------------------------------------------- + Compute Hpsi: AppNls 0.03 0.00 + Compute Hpsi: Threaded Apply H 0.19 0.02 -GlobalSums 0.53 0.06 +GlobalSums 0.33 0.04 -Init 4.72 0.52 +Init 4.27 0.47 -Init Voronoi 0.01 0.00 +Init Voronoi 0.02 0.00 Mix rho 0.10 0.01 ----------------------------------------------------------------------------- - Mix rho: Broyden 0.09 0.01 + Mix rho: Broyden 0.06 0.01 Mix rho: Linear 0.01 0.00 -Orbital 0.02 0.00 +Orbital 0.04 0.00 ----------------------------------------------------------------------------- - Orbital: phase and set 0.02 0.00 - Orbital: proj cal 0.02 0.00 + Orbital: phase and set 0.04 0.00 + Orbital: proj cal 0.04 0.00 -VhPfft 1.31 0.15 +VhPfft 0.92 0.10 -Weight 0.08 0.01 +Weight 0.09 0.01 ----------------------------------------------------------------------------- Weight: bcast 0.01 0.00 Weight: phase and set 0.01 0.00 - Weight: proj cal 0.05 0.01 + Weight: proj cal 0.07 0.01 -radial beta 0.84 0.09 +radial beta 0.76 0.08 weight fft_forward 0.01 0.00 @@ -573,10 +577,10 @@ weight fold 0.00 0.00 ------------------------- TIMING INFORMATION FOR THREADS ------------------- Min Max Avg -GlobalSums 0.10 0.10 0.10 +GlobalSums 1.40 1.40 0.70 ----------------------------------------------------------------------------- -Mg_eig 2.04 2.04 2.04 +Mg_eig 3.27 3.27 1.64 ----------------------------------------------------------------------------- - Mg_eig: apply hamiltonian 0.83 0.83 0.83 - Mg_eig: mgrid_solv 0.16 0.16 0.16 + Mg_eig: apply hamiltonian 1.07 1.07 0.54 + Mg_eig: mgrid_solv 0.63 0.63 0.32 diff --git a/tests/RMG/graphene/input b/tests/RMG/graphene/input index 6910eafba..2dbf75235 100644 --- a/tests/RMG/graphene/input +++ b/tests/RMG/graphene/input @@ -7,7 +7,7 @@ STM_bias = " -1.0 -0.5 0.5 1.0 " localize_localpp = "false" localize_projectors = "false" -test_energy = "-12.04904321" +test_energy = "-12.04905189" test_steps = "11" test_steps_tolerance = "1" diff --git a/tests/RMG/graphene/input.ref.log b/tests/RMG/graphene/input.ref.log index 88ab19319..a5bb5320f 100644 --- a/tests/RMG/graphene/input.ref.log +++ b/tests/RMG/graphene/input.ref.log @@ -1,4 +1,4 @@ -RMG initialization ... 1 image(s) total, 1 per node. 24 MPI processes/image. Thread level 2. +RMG initialization ... 1 image(s) total, 1 per node. 16 MPI processes/image. Thread level 2. * * * * * * * * * * @@ -8,9 +8,9 @@ RMG initialization ... 1 image(s) total, 1 per node. 24 MPI processes/image. Thr -- A Real Space Multigrid Electronic structure code -- -- More information at www.rmgdft.org -- -Code Revision: v4.0.0_beta_1416_g833060f1 -Build Date: Nov 21 2022 17:21:43 -Start time: Wed Nov 23 09:45:55 2022 +Code Revision: 5.0.0_beta1_135_ga9bc109b +Build Date: Mar 29 2023 18:32:46 +Start time: Wed Mar 29 18:42:26 2023 NOTICE: RMG internal pseudopotentials have switched to ONCVP from Ultrasoft. You can revert to Ultrasoft by @@ -31,15 +31,15 @@ Run Setup System charge: Neutral Processor Topology - Total PEs: 6 - X direction: 3 + Total PEs: 4 + X direction: 2 Y direction: 2 Z direction: 1 - MG Threads/PE: 1 - OMP Threads/PE: 1 + MG Threads/PE: 2 + OMP Threads/PE: 2 Grid Points (Linear Anisotropy: 1.000) - X: Total: 16 Per PE: 6 Spacing:0.291 a0 + X: Total: 16 Per PE: 8 Spacing:0.291 a0 Y: Total: 16 Per PE: 8 Spacing:0.291 a0 Z: Total: 64 Per PE: 64 Spacing:0.291 a0 @@ -138,8 +138,8 @@ Pseudopotential generation information: Memory usage (Mbytes): Min Max Total - wave functions 2.29 2.75 58.74 - beta-functions 0.66 0.79 16.83 + wave functions 3.67 3.67 58.74 + beta-functions 4.20 4.20 16.81 @@ -160,423 +160,444 @@ Diagonalization using lapack for step=0 count=1 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 -1 0] -22.8345 [2.000] -9.2774 [2.000] -7.7382 [2.000] -7.7381 [2.000] 5.6362 [0.000] -[kpt 0 -1 1] 5.6363 [0.000] 7.4015 [0.000] 10.4060 [0.000] 477.7604 [0.000] 841.0639 [0.000] -[kpt 0 -1 2] 863.9022 [0.000] 963.3606 [0.000] 1036.0289 [0.000] 1099.4322 [0.000] +[kpt 0 -1 0] -22.8345 [2.000] -9.2773 [2.000] -7.7369 [2.000] -7.7369 [2.000] 5.6392 [0.000] +[kpt 0 -1 1] 5.6394 [0.000] 7.4052 [0.000] 10.4059 [0.000] 477.7020 [0.000] 840.9521 [0.000] +[kpt 0 -1 2] 863.7796 [0.000] 963.2368 [0.000] 1035.8935 [0.000] 1099.2709 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.250000 0.000000 -[kpt 1 -1 0] -21.3342 [2.000] -11.6860 [2.000] -9.6399 [2.000] -8.3161 [2.000] 4.0368 [0.000] -[kpt 1 -1 1] 6.7936 [0.000] 10.8768 [0.000] 13.8964 [0.000] 487.1025 [0.000] 842.7770 [0.000] -[kpt 1 -1 2] 865.6462 [0.000] 965.7608 [0.000] 1036.9463 [0.000] 1101.0479 [0.000] +[kpt 1 -1 0] -21.3342 [2.000] -11.6855 [2.000] -9.6390 [2.000] -8.3158 [2.000] 4.0394 [0.000] +[kpt 1 -1 1] 6.7952 [0.000] 10.8811 [0.000] 13.8988 [0.000] 487.0422 [0.000] 842.6640 [0.000] +[kpt 1 -1 2] 865.5242 [0.000] 965.6372 [0.000] 1036.8110 [0.000] 1100.8867 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.500000 0.000000 -[kpt 2 -1 0] -18.1494 [2.000] -16.6036 [2.000] -10.8988 [2.000] -5.5669 [2.000] -1.0572 [0.000] -[kpt 2 -1 1] 6.7532 [0.000] 15.8633 [0.000] 19.1362 [0.000] 470.2418 [0.000] 845.9139 [0.000] -[kpt 2 -1 2] 869.8858 [0.000] 969.8679 [0.000] 1039.1473 [0.000] 1106.0923 [0.000] +[kpt 2 -1 0] -18.1494 [2.000] -16.6035 [2.000] -10.8981 [2.000] -5.5660 [2.000] -1.0554 [0.000] +[kpt 2 -1 1] 6.7545 [0.000] 15.8692 [0.000] 19.1423 [0.000] 470.1844 [0.000] 845.7998 [0.000] +[kpt 2 -1 2] 869.7668 [0.000] 969.7451 [0.000] 1039.0122 [0.000] 1105.9311 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.250000 0.250000 0.000000 -[kpt 3 -1 0] -18.7740 [2.000] -14.6520 [2.000] -12.8739 [2.000] -5.8381 [2.000] -0.3982 [0.000] -[kpt 3 -1 1] 11.3172 [0.000] 12.9749 [0.000] 18.7511 [0.000] 475.1484 [0.000] 845.3387 [0.000] -[kpt 3 -1 2] 868.1210 [0.000] 967.8977 [0.000] 1038.8080 [0.000] 1104.7486 [0.000] +[kpt 3 -1 0] -18.7739 [2.000] -14.6518 [2.000] -12.8735 [2.000] -5.8373 [2.000] -0.3964 [0.000] +[kpt 3 -1 1] 11.3197 [0.000] 12.9790 [0.000] 18.7575 [0.000] 475.0907 [0.000] 845.2248 [0.000] +[kpt 3 -1 2] 868.0013 [0.000] 967.7746 [0.000] 1038.6726 [0.000] 1104.5873 [0.000] Charge density mixing: Linear with a constant of 0.50 - charge density is NEGATIVE after interpolation, minimum is -2.491380e-05 - minimum charge density with core charge added is -2.491612e-05 + charge density is NEGATIVE after interpolation, minimum is -3.304781e-05 + minimum charge density with core charge added is -3.305108e-05 Diagonalization using lapack for step=0 count=2 -FERMI ENERGY = -4.92106228 eV -@@ EIGENVALUE SUM = -3.987557 Ha +FERMI ENERGY = -4.28390116 eV +@@ EIGENVALUE SUM = -3.972770 Ha @@ ION_ION = 13.484827 Ha -@@ ELECTROSTATIC = -21.924422 Ha -@@ VXC = -4.486396 Ha -@@ EXC = -4.122532 Ha -@@ TOTAL ENERGY = -12.063289 Ha +@@ ELECTROSTATIC = -21.946351 Ha +@@ VXC = -4.487979 Ha +@@ EXC = -4.123724 Ha +@@ TOTAL ENERGY = -12.070040 Ha @@ estimated error = **************** Charge density mixing: Linear with a constant of 0.50 - charge density is NEGATIVE after interpolation, minimum is -3.812471e-05 - minimum charge density with core charge added is -3.812742e-05 + write_data: Opening output file 'Waves/wave.out.restart' failed + Trying to create subdirectory in case it does not exist + + Creating directory Waves successfully + WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 6 files = 0.3 Mb -WriteData: writing took 0.0 seconds, writing speed 90.967 Mbps +WriteData: total size of each of the 4 files = 0.4 Mb +WriteData: writing took 0.0 seconds, writing speed 67.701 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 0 0] -23.9811 [2.000] -10.5807 [2.000] -8.2224 [2.000] -8.2155 [2.000] 3.4554 [0.000] -[kpt 0 0 1] 4.1608 [0.000] 4.2794 [0.000] 7.1562 [0.000] 8.3310 [0.000] 13.1261 [0.000] -[kpt 0 0 2] 17.9447 [0.000] 33.3150 [0.000] 40.2067 [0.000] 48.3980 [0.000] +[kpt 0 0 0] -23.9327 [2.000] -10.6615 [2.000] -8.1472 [2.000] -8.1399 [2.000] 3.4877 [0.000] +[kpt 0 0 1] 4.1924 [0.000] 4.3220 [0.000] 7.2275 [0.000] 8.3953 [0.000] 9.5804 [0.000] +[kpt 0 0 2] 14.2241 [0.000] 30.0206 [0.000] 36.9297 [0.000] 42.0516 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.250000 0.000000 -[kpt 1 0 0] -22.5150 [2.000] -12.2921 [2.000] -10.1234 [2.000] -9.1761 [2.000] 3.5240 [0.000] -[kpt 1 0 1] 4.5360 [0.000] 5.5570 [0.000] 9.3949 [0.000] 11.4341 [0.000] 14.5005 [0.000] -[kpt 1 0 2] 19.8047 [0.000] 31.9871 [0.000] 41.5581 [0.000] 48.6876 [0.000] +[kpt 1 0 0] -22.4726 [2.000] -12.2252 [2.000] -10.0507 [2.000] -9.1847 [2.000] 3.5808 [0.000] +[kpt 1 0 1] 4.5525 [0.000] 5.5882 [0.000] 9.4105 [0.000] 10.9590 [0.000] 11.5656 [0.000] +[kpt 1 0 2] 16.3525 [0.000] 29.0548 [0.000] 37.0181 [0.000] 42.4173 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.500000 0.000000 -[kpt 2 0 0] -18.9039 [2.000] -17.7319 [2.000] -11.4335 [2.000] -5.9785 [2.000] -1.6522 [0.000] -[kpt 2 0 1] 4.1155 [0.000] 11.3987 [0.000] 15.0619 [0.000] 16.6549 [0.000] 18.5433 [0.000] -[kpt 2 0 2] 22.6137 [0.000] 30.1028 [0.000] 43.0009 [0.000] 52.2590 [0.000] +[kpt 2 0 0] -18.8386 [2.000] -17.6938 [2.000] -11.3646 [2.000] -5.9172 [2.000] -1.6069 [0.000] +[kpt 2 0 1] 4.1240 [0.000] 11.4067 [0.000] 15.1230 [0.000] 15.2417 [0.000] 16.8147 [0.000] +[kpt 2 0 2] 20.7035 [0.000] 26.6894 [0.000] 35.9951 [0.000] 45.9298 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.250000 0.250000 0.000000 -[kpt 3 0 0] -19.7952 [2.000] -15.2976 [2.000] -13.6578 [2.000] -6.2949 [2.000] -0.8735 [0.000] -[kpt 3 0 1] 8.9149 [0.000] 9.2964 [0.000] 10.2006 [0.000] 16.9975 [0.000] 17.8102 [0.000] -[kpt 3 0 2] 21.3450 [0.000] 31.4496 [0.000] 39.8263 [0.000] 49.8063 [0.000] +[kpt 3 0 0] -19.7469 [2.000] -15.2307 [2.000] -13.6029 [2.000] -6.2385 [2.000] -0.8107 [0.000] +[kpt 3 0 1] 8.9586 [0.000] 9.2828 [0.000] 10.2017 [0.000] 13.8650 [0.000] 17.8241 [0.000] +[kpt 3 0 2] 18.9281 [0.000] 28.1175 [0.000] 33.4056 [0.000] 43.0250 [0.000] Total charge in supercell = 8.00000000 - quench: [md: 0/100 scf: 0/500 step time: 0.06 scf time: 0.09 secs RMS[dV]: 7.44e-03 ] + quench: [md: 0/100 scf: 0/500 step time: 0.21 scf time: 0.25 secs RMS[dV]: 1.08e-02 ] -average potential = 1.44e-16 +average potential = 1.20e-16 Diagonalization using lapack for step=1 count=3 -FERMI ENERGY = -2.26185474 eV -@@ EIGENVALUE SUM = -3.434854 Ha +FERMI ENERGY = -3.02375997 eV +@@ EIGENVALUE SUM = -3.476809 Ha @@ ION_ION = 13.484827 Ha -@@ ELECTROSTATIC = -22.492492 Ha -@@ VXC = -4.581147 Ha -@@ EXC = -4.198140 Ha -@@ TOTAL ENERGY = -12.059512 Ha -@@ estimated error = 3.83e-02 Ha +@@ ELECTROSTATIC = -22.450750 Ha +@@ VXC = -4.581495 Ha +@@ EXC = -4.198743 Ha +@@ TOTAL ENERGY = -12.059980 Ha +@@ estimated error = 4.53e-02 Ha Charge density mixing: Linear with a constant of 0.50 - charge density is NEGATIVE after interpolation, minimum is -7.801082e-05 - minimum charge density with core charge added is -7.801353e-05 - quench: [md: 0/100 scf: 1/500 step time: 0.06 scf time: 0.15 secs RMS[dV]: 3.56e-02 ] + charge density is NEGATIVE after interpolation, minimum is -1.366238e-06 + minimum charge density with core charge added is -1.369634e-06 + quench: [md: 0/100 scf: 1/500 step time: 0.27 scf time: 0.52 secs RMS[dV]: 4.51e-02 ] -average potential = 9.02e-17 +average potential = -1.30e-16 Diagonalization using lapack for step=2 count=4 -FERMI ENERGY = -1.30171793 eV -@@ EIGENVALUE SUM = -2.996000 Ha +FERMI ENERGY = -0.91220796 eV +@@ EIGENVALUE SUM = -3.073961 Ha @@ ION_ION = 13.484827 Ha -@@ ELECTROSTATIC = -22.935304 Ha -@@ VXC = -4.661791 Ha -@@ EXC = -4.263869 Ha -@@ TOTAL ENERGY = -12.048555 Ha -@@ estimated error = 2.33e-02 Ha +@@ ELECTROSTATIC = -22.855900 Ha +@@ VXC = -4.660993 Ha +@@ EXC = -4.263768 Ha +@@ TOTAL ENERGY = -12.047809 Ha +@@ estimated error = 2.69e-02 Ha Charge density mixing: Linear with a constant of 0.50 - charge density is NEGATIVE after interpolation, minimum is -9.993948e-05 - minimum charge density with core charge added is -9.994219e-05 - quench: [md: 0/100 scf: 2/500 step time: 0.06 scf time: 0.21 secs RMS[dV]: 2.90e-02 ] + charge density is NEGATIVE after interpolation, minimum is -3.429924e-05 + minimum charge density with core charge added is -3.430264e-05 + quench: [md: 0/100 scf: 2/500 step time: 0.21 scf time: 0.72 secs RMS[dV]: 3.51e-02 ] -average potential = 3.64e-17 +average potential = -2.60e-17 Diagonalization using lapack for step=3 count=5 -FERMI ENERGY = -0.60447053 eV -@@ EIGENVALUE SUM = -2.806032 Ha +FERMI ENERGY = -1.27705550 eV +@@ EIGENVALUE SUM = -2.878774 Ha @@ ION_ION = 13.484827 Ha -@@ ELECTROSTATIC = -23.131351 Ha -@@ VXC = -4.700982 Ha -@@ EXC = -4.296220 Ha -@@ TOTAL ENERGY = -12.047795 Ha -@@ estimated error = 5.23e-03 Ha +@@ ELECTROSTATIC = -23.057511 Ha +@@ VXC = -4.700283 Ha +@@ EXC = -4.296166 Ha +@@ TOTAL ENERGY = -12.047341 Ha +@@ estimated error = 6.08e-03 Ha Charge density mixing: Linear with a constant of 0.50 - charge density is NEGATIVE after interpolation, minimum is -1.064407e-04 - minimum charge density with core charge added is -1.064435e-04 - quench: [md: 0/100 scf: 3/500 step time: 0.06 scf time: 0.28 secs RMS[dV]: 1.36e-02 ] + charge density is NEGATIVE after interpolation, minimum is -6.110635e-05 + minimum charge density with core charge added is -6.110974e-05 + quench: [md: 0/100 scf: 3/500 step time: 0.24 scf time: 0.96 secs RMS[dV]: 1.99e-02 ] -average potential = 4.16e-17 +average potential = -6.59e-17 Davidson converged in 3 steps -FERMI ENERGY = -0.06509419 eV -@@ EIGENVALUE SUM = -2.765243 Ha +FERMI ENERGY = -0.32670611 eV +@@ EIGENVALUE SUM = -2.816127 Ha @@ ION_ION = 13.484827 Ha -@@ ELECTROSTATIC = -23.175282 Ha -@@ VXC = -4.711159 Ha -@@ EXC = -4.304604 Ha -@@ TOTAL ENERGY = -12.049143 Ha -@@ estimated error = 4.31e-04 Ha +@@ ELECTROSTATIC = -23.123963 Ha +@@ VXC = -4.711038 Ha +@@ EXC = -4.304893 Ha +@@ TOTAL ENERGY = -12.049118 Ha +@@ estimated error = 5.66e-04 Ha Charge density mixing: Pulay - charge density is NEGATIVE after interpolation, minimum is -9.932860e-05 - minimum charge density with core charge added is -9.933132e-05 - quench: [md: 0/100 scf: 4/500 step time: 0.08 scf time: 0.35 secs RMS[dV]: 3.99e-03 ] + charge density is NEGATIVE after interpolation, minimum is -7.212228e-05 + minimum charge density with core charge added is -7.212568e-05 + quench: [md: 0/100 scf: 4/500 step time: 0.30 scf time: 1.26 secs RMS[dV]: 1.09e-02 ] -average potential = 8.50e-17 +average potential = -7.46e-17 Davidson converged in 1 steps -FERMI ENERGY = -0.11870083 eV -@@ EIGENVALUE SUM = -2.802046 Ha +FERMI ENERGY = -0.32215335 eV +@@ EIGENVALUE SUM = -2.829838 Ha @@ ION_ION = 13.484827 Ha -@@ ELECTROSTATIC = -23.137628 Ha -@@ VXC = -4.703515 Ha -@@ EXC = -4.297713 Ha -@@ TOTAL ENERGY = -12.049045 Ha -@@ estimated error = 3.10e-04 Ha +@@ ELECTROSTATIC = -23.109648 Ha +@@ VXC = -4.703608 Ha +@@ EXC = -4.297973 Ha +@@ TOTAL ENERGY = -12.049025 Ha +@@ estimated error = 4.36e-04 Ha Charge density mixing: Pulay - charge density is NEGATIVE after interpolation, minimum is -9.484838e-05 - minimum charge density with core charge added is -9.485110e-05 + charge density is NEGATIVE after interpolation, minimum is -8.345943e-05 + minimum charge density with core charge added is -8.346283e-05 WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 6 files = 0.3 Mb -WriteData: writing took 0.0 seconds, writing speed 87.380 Mbps +WriteData: total size of each of the 4 files = 0.4 Mb +WriteData: writing took 0.0 seconds, writing speed 65.603 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 5 0] -19.9371 [2.000] -8.0258 [2.000] -3.3811 [2.000] -3.3811 [2.000] 2.6496 [0.000] -[kpt 0 5 1] 4.2838 [0.000] 5.5661 [0.000] 8.1055 [0.000] 8.1058 [0.000] 10.4707 [0.000] -[kpt 0 5 2] 11.1581 [0.000] 12.3563 [0.000] 12.3564 [0.000] 19.6997 [0.000] +[kpt 0 5 0] -20.0336 [2.000] -8.1191 [2.000] -3.4734 [2.000] -3.4734 [2.000] 2.3323 [0.000] +[kpt 0 5 1] 4.0439 [0.000] 5.0778 [0.000] 8.0088 [0.000] 8.0090 [0.000] 10.0877 [0.000] +[kpt 0 5 2] 11.0652 [0.000] 12.0093 [0.000] 12.2627 [0.000] 19.3893 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.250000 0.000000 -[kpt 1 5 0] -18.4666 [2.000] -7.7946 [2.000] -6.2832 [2.000] -5.4165 [2.000] 4.6710 [0.000] -[kpt 1 5 1] 6.2263 [0.000] 7.0210 [0.000] 7.5003 [0.000] 7.9176 [0.000] 12.3055 [0.000] -[kpt 1 5 2] 13.2315 [0.000] 14.2833 [0.000] 14.9867 [0.000] 19.2400 [0.000] +[kpt 1 5 0] -18.5629 [2.000] -7.8888 [2.000] -6.3765 [2.000] -5.5099 [2.000] 4.3648 [0.000] +[kpt 1 5 1] 6.0041 [0.000] 6.9158 [0.000] 7.0408 [0.000] 7.7840 [0.000] 11.9295 [0.000] +[kpt 1 5 2] 13.1366 [0.000] 13.9402 [0.000] 14.8907 [0.000] 19.0655 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.500000 0.000000 -[kpt 2 5 0] -14.6598 [2.000] -13.6482 [2.000] -6.8016 [2.000] -2.7210 [2.000] 1.3487 [0.000] -[kpt 2 5 1] 7.1765 [0.000] 10.6040 [0.000] 10.7297 [0.000] 11.8966 [0.000] 12.3005 [0.000] -[kpt 2 5 2] 13.4511 [0.000] 13.5419 [0.000] 16.1469 [0.000] 18.4107 [0.000] +[kpt 2 5 0] -14.7551 [2.000] -13.7442 [2.000] -6.8954 [2.000] -2.8149 [2.000] 1.2558 [0.000] +[kpt 2 5 1] 7.0800 [0.000] 10.3459 [0.000] 10.4634 [0.000] 11.7213 [0.000] 12.0770 [0.000] +[kpt 2 5 2] 12.9131 [0.000] 13.0336 [0.000] 15.8458 [0.000] 18.0261 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.250000 0.250000 0.000000 -[kpt 3 5 0] -15.6353 [2.000] -10.9067 [2.000] -9.3550 [2.000] -3.1026 [2.000] 2.4992 [0.000] -[kpt 3 5 1] 8.6779 [0.000] 9.8286 [0.000] 11.4674 [0.000] 12.0990 [0.000] 12.4256 [0.000] -[kpt 3 5 2] 12.8030 [0.000] 16.9443 [0.000] 17.2000 [0.000] 17.3654 [0.000] +[kpt 3 5 0] -15.7311 [2.000] -11.0013 [2.000] -9.4503 [2.000] -3.1962 [2.000] 2.4054 [0.000] +[kpt 3 5 1] 8.4000 [0.000] 9.6524 [0.000] 10.9800 [0.000] 11.9773 [0.000] 12.3332 [0.000] +[kpt 3 5 2] 12.6071 [0.000] 16.6629 [0.000] 16.8861 [0.000] 17.0191 [0.000] Total charge in supercell = 8.00000000 - quench: [md: 0/100 scf: 5/500 step time: 0.05 scf time: 0.41 secs RMS[dV]: 3.50e-03 ] + quench: [md: 0/100 scf: 5/500 step time: 0.16 scf time: 1.43 secs RMS[dV]: 8.49e-03 ] -average potential = 2.95e-17 -Davidson converged in 2 steps +average potential = 1.25e-16 +Davidson converged in 1 steps -FERMI ENERGY = -0.11805362 eV -@@ EIGENVALUE SUM = -2.813145 Ha +FERMI ENERGY = -0.25582865 eV +@@ EIGENVALUE SUM = -2.825475 Ha @@ ION_ION = 13.484827 Ha -@@ ELECTROSTATIC = -23.126534 Ha -@@ VXC = -4.700776 Ha -@@ EXC = -4.294967 Ha -@@ TOTAL ENERGY = -12.049043 Ha -@@ estimated error = 3.62e-05 Ha +@@ ELECTROSTATIC = -23.114100 Ha +@@ VXC = -4.700353 Ha +@@ EXC = -4.294641 Ha +@@ TOTAL ENERGY = -12.049037 Ha +@@ estimated error = 7.62e-05 Ha Charge density mixing: Pulay - charge density is NEGATIVE after interpolation, minimum is -9.518172e-05 - minimum charge density with core charge added is -9.518443e-05 - quench: [md: 0/100 scf: 6/500 step time: 0.04 scf time: 0.45 secs RMS[dV]: 3.01e-03 ] + charge density is NEGATIVE after interpolation, minimum is -8.991120e-05 + minimum charge density with core charge added is -8.991460e-05 + quench: [md: 0/100 scf: 6/500 step time: 0.19 scf time: 1.62 secs RMS[dV]: 8.69e-03 ] -average potential = 1.35e-16 -Davidson converged in 2 steps +average potential = -8.67e-17 +Davidson converged in 3 steps -FERMI ENERGY = -0.09964140 eV -@@ EIGENVALUE SUM = -2.806086 Ha +FERMI ENERGY = -0.19554797 eV +@@ EIGENVALUE SUM = -2.812116 Ha @@ ION_ION = 13.484827 Ha -@@ ELECTROSTATIC = -23.133862 Ha -@@ VXC = -4.702136 Ha -@@ EXC = -4.296058 Ha -@@ TOTAL ENERGY = -12.049043 Ha -@@ estimated error = 2.16e-06 Ha +@@ ELECTROSTATIC = -23.127786 Ha +@@ VXC = -4.701757 Ha +@@ EXC = -4.295730 Ha +@@ TOTAL ENERGY = -12.049047 Ha +@@ estimated error = 5.81e-06 Ha Charge density mixing: Pulay - charge density is NEGATIVE after interpolation, minimum is -9.501105e-05 - minimum charge density with core charge added is -9.501376e-05 - quench: [md: 0/100 scf: 7/500 step time: 0.06 scf time: 0.51 secs RMS[dV]: 1.06e-03 ] + charge density is NEGATIVE after interpolation, minimum is -9.289776e-05 + minimum charge density with core charge added is -9.290116e-05 + quench: [md: 0/100 scf: 7/500 step time: 0.28 scf time: 1.90 secs RMS[dV]: 5.50e-03 ] -average potential = -1.98e-16 +average potential = -2.22e-16 Davidson converged in 2 steps -FERMI ENERGY = -0.10181060 eV -@@ EIGENVALUE SUM = -2.807898 Ha +FERMI ENERGY = -0.15605377 eV +@@ EIGENVALUE SUM = -2.808928 Ha @@ ION_ION = 13.484827 Ha -@@ ELECTROSTATIC = -23.132001 Ha -@@ VXC = -4.701811 Ha -@@ EXC = -4.295782 Ha -@@ TOTAL ENERGY = -12.049043 Ha -@@ estimated error = 1.86e-07 Ha +@@ ELECTROSTATIC = -23.130991 Ha +@@ VXC = -4.701897 Ha +@@ EXC = -4.295855 Ha +@@ TOTAL ENERGY = -12.049050 Ha +@@ estimated error = 6.41e-07 Ha Charge density mixing: Pulay - charge density is NEGATIVE after interpolation, minimum is -9.504819e-05 - minimum charge density with core charge added is -9.505090e-05 - quench: [md: 0/100 scf: 8/500 step time: 0.04 scf time: 0.55 secs RMS[dV]: 3.84e-04 ] + charge density is NEGATIVE after interpolation, minimum is -9.414001e-05 + minimum charge density with core charge added is -9.414341e-05 + quench: [md: 0/100 scf: 8/500 step time: 0.16 scf time: 2.06 secs RMS[dV]: 4.39e-03 ] -average potential = -8.15e-17 -Davidson converged in 2 steps +average potential = 1.84e-16 +Davidson converged in 1 steps -FERMI ENERGY = -0.10166324 eV -@@ EIGENVALUE SUM = -2.807771 Ha +FERMI ENERGY = -0.12480143 eV +@@ EIGENVALUE SUM = -2.808031 Ha @@ ION_ION = 13.484827 Ha -@@ ELECTROSTATIC = -23.132128 Ha -@@ VXC = -4.701859 Ha -@@ EXC = -4.295830 Ha -@@ TOTAL ENERGY = -12.049043 Ha -@@ estimated error = 1.13e-08 Ha +@@ ELECTROSTATIC = -23.131876 Ha +@@ VXC = -4.701869 Ha +@@ EXC = -4.295841 Ha +@@ TOTAL ENERGY = -12.049052 Ha +@@ estimated error = 7.93e-08 Ha Charge density mixing: Pulay - charge density is NEGATIVE after interpolation, minimum is -9.506118e-05 - minimum charge density with core charge added is -9.506389e-05 - quench: [md: 0/100 scf: 9/500 step time: 0.05 scf time: 0.60 secs RMS[dV]: 9.00e-05 ] + charge density is NEGATIVE after interpolation, minimum is -9.441448e-05 + minimum charge density with core charge added is -9.441787e-05 + quench: [md: 0/100 scf: 9/500 step time: 0.17 scf time: 2.23 secs RMS[dV]: 3.83e-03 ] -average potential = -9.71e-17 +average potential = -6.07e-17 Davidson converged in 2 steps -FERMI ENERGY = -0.10160437 eV -@@ EIGENVALUE SUM = -2.807693 Ha +FERMI ENERGY = -0.11372246 eV +@@ EIGENVALUE SUM = -2.807797 Ha @@ ION_ION = 13.484827 Ha -@@ ELECTROSTATIC = -23.132207 Ha -@@ VXC = -4.701879 Ha -@@ EXC = -4.295849 Ha -@@ TOTAL ENERGY = -12.049043 Ha -@@ estimated error = 1.12e-09 Ha +@@ ELECTROSTATIC = -23.132111 Ha +@@ VXC = -4.701885 Ha +@@ EXC = -4.295855 Ha +@@ TOTAL ENERGY = -12.049052 Ha +@@ estimated error = 4.37e-09 Ha Charge density mixing: Pulay - charge density is NEGATIVE after interpolation, minimum is -9.506189e-05 - minimum charge density with core charge added is -9.506460e-05 + charge density is NEGATIVE after interpolation, minimum is -9.461653e-05 + minimum charge density with core charge added is -9.461992e-05 WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 6 files = 0.3 Mb -WriteData: writing took 0.0 seconds, writing speed 81.155 Mbps +WriteData: total size of each of the 4 files = 0.4 Mb +WriteData: writing took 0.0 seconds, writing speed 62.284 Mbps WriteRestart: writing took 0.0 seconds KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 10 0] -19.9537 [2.000] -8.0360 [2.000] -3.4082 [2.000] -3.4082 [2.000] 2.6954 [0.000] -[kpt 0 10 1] 4.3140 [0.000] 5.6653 [0.000] 8.0821 [0.000] 8.0821 [0.000] 10.5257 [0.000] -[kpt 0 10 2] 11.1350 [0.000] 12.3346 [0.000] 12.4126 [0.000] 19.7505 [0.000] +[kpt 0 10 0] -19.9540 [2.000] -8.0363 [2.000] -3.4086 [2.000] -3.4086 [2.000] 2.6764 [0.000] +[kpt 0 10 1] 4.3088 [0.000] 5.5990 [0.000] 8.0817 [0.000] 8.0817 [0.000] 10.5057 [0.000] +[kpt 0 10 2] 11.1346 [0.000] 12.3343 [0.000] 12.3734 [0.000] 19.7266 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.250000 0.000000 -[kpt 1 10 0] -18.4839 [2.000] -7.8178 [2.000] -6.2942 [2.000] -5.4422 [2.000] 4.7147 [0.000] -[kpt 1 10 1] 6.2523 [0.000] 7.0058 [0.000] 7.5728 [0.000] 7.9286 [0.000] 12.3575 [0.000] -[kpt 1 10 2] 13.2039 [0.000] 14.3363 [0.000] 14.9668 [0.000] 19.2429 [0.000] +[kpt 1 10 0] -18.4842 [2.000] -7.8182 [2.000] -6.2946 [2.000] -5.4426 [2.000] 4.6969 [0.000] +[kpt 1 10 1] 6.2478 [0.000] 7.0049 [0.000] 7.5228 [0.000] 7.9115 [0.000] 12.3386 [0.000] +[kpt 1 10 2] 13.2035 [0.000] 14.2983 [0.000] 14.9653 [0.000] 19.2353 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.500000 0.000000 -[kpt 2 10 0] -14.6800 [2.000] -13.6666 [2.000] -6.8267 [2.000] -2.7356 [2.000] 1.3370 [0.000] -[kpt 2 10 1] 7.1625 [0.000] 10.6356 [0.000] 10.7694 [0.000] 11.9161 [0.000] 12.3241 [0.000] -[kpt 2 10 2] 13.5398 [0.000] 13.6343 [0.000] 16.1772 [0.000] 18.4260 [0.000] +[kpt 2 10 0] -14.6804 [2.000] -13.6670 [2.000] -6.8270 [2.000] -2.7360 [2.000] 1.3366 [0.000] +[kpt 2 10 1] 7.1621 [0.000] 10.6235 [0.000] 10.7541 [0.000] 11.9129 [0.000] 12.3198 [0.000] +[kpt 2 10 2] 13.4773 [0.000] 13.5639 [0.000] 16.1656 [0.000] 18.4068 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.250000 0.250000 0.000000 -[kpt 3 10 0] -15.6542 [2.000] -10.9288 [2.000] -9.3758 [2.000] -3.1158 [2.000] 2.4825 [0.000] -[kpt 3 10 1] 8.7164 [0.000] 9.8502 [0.000] 11.5517 [0.000] 12.0957 [0.000] 12.4031 [0.000] -[kpt 3 10 2] 12.8238 [0.000] 16.9485 [0.000] 17.2310 [0.000] 17.3771 [0.000] +[kpt 3 10 0] -15.6545 [2.000] -10.9291 [2.000] -9.3762 [2.000] -3.1162 [2.000] 2.4822 [0.000] +[kpt 3 10 1] 8.7014 [0.000] 9.8472 [0.000] 11.4940 [0.000] 12.0859 [0.000] 12.4028 [0.000] +[kpt 3 10 2] 12.8191 [0.000] 16.9319 [0.000] 17.2142 [0.000] 17.3571 [0.000] Total charge in supercell = 8.00000000 - quench: [md: 0/100 scf: 10/500 step time: 0.05 scf time: 0.65 secs RMS[dV]: 4.28e-05 ] + quench: [md: 0/100 scf: 10/500 step time: 0.23 scf time: 2.47 secs RMS[dV]: 1.65e-03 ] +average potential = 6.59e-17 +Davidson converged in 2 steps + +FERMI ENERGY = -0.10572458 eV +@@ EIGENVALUE SUM = -2.807685 Ha +@@ ION_ION = 13.484827 Ha +@@ ELECTROSTATIC = -23.132224 Ha +@@ VXC = -4.701888 Ha +@@ EXC = -4.295858 Ha +@@ TOTAL ENERGY = -12.049052 Ha +@@ estimated error = 6.93e-10 Ha +Charge density mixing: Pulay + + charge density is NEGATIVE after interpolation, minimum is -9.465800e-05 + minimum charge density with core charge added is -9.466139e-05 + quench: [md: 0/100 scf: 11/500 step time: 0.21 scf time: 2.68 secs RMS[dV]: 1.52e-03 ] - Convergence criterion reached: Energy variation (4.65e-11) is lower than threshold (1.00e-10) + + + Convergence criterion reached: Energy variation (8.86e-11) is lower than threshold (1.00e-10) potential convergence has been achieved. stopping ... -[ 0 11 11 1 ] Quench.cpp: final total energy = -12.04904321 Ha +[ 0 12 12 3 ] Quench.cpp: final total energy = -12.04905189 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.000000 0.000000 0.000000 -[kpt 0 11 0] -19.9537 [2.000] -8.0360 [2.000] -3.4082 [2.000] -3.4082 [2.000] 2.6954 [0.000] -[kpt 0 11 1] 4.3140 [0.000] 5.6653 [0.000] 8.0821 [0.000] 8.0821 [0.000] 10.5257 [0.000] -[kpt 0 11 2] 11.1350 [0.000] 12.3346 [0.000] 12.4126 [0.000] 19.7505 [0.000] +[kpt 0 12 0] -19.9536 [2.000] -8.0360 [2.000] -3.4082 [2.000] -3.4082 [2.000] 2.6883 [0.000] +[kpt 0 12 1] 4.3125 [0.000] 5.6389 [0.000] 8.0821 [0.000] 8.0821 [0.000] 10.5192 [0.000] +[kpt 0 12 2] 11.1350 [0.000] 12.3347 [0.000] 12.3962 [0.000] 19.7422 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.000000 0.250000 0.000000 -[kpt 1 11 0] -18.4839 [2.000] -7.8178 [2.000] -6.2942 [2.000] -5.4422 [2.000] 4.7147 [0.000] -[kpt 1 11 1] 6.2523 [0.000] 7.0058 [0.000] 7.5728 [0.000] 7.9286 [0.000] 12.3575 [0.000] -[kpt 1 11 2] 13.2039 [0.000] 14.3363 [0.000] 14.9668 [0.000] 19.2429 [0.000] +[kpt 1 12 0] -18.4838 [2.000] -7.8178 [2.000] -6.2942 [2.000] -5.4422 [2.000] 4.7081 [0.000] +[kpt 1 12 1] 6.2511 [0.000] 7.0056 [0.000] 7.5535 [0.000] 7.9213 [0.000] 12.3513 [0.000] +[kpt 1 12 2] 13.2039 [0.000] 14.3204 [0.000] 14.9663 [0.000] 19.2404 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.000000 0.500000 0.000000 -[kpt 2 11 0] -14.6800 [2.000] -13.6666 [2.000] -6.8267 [2.000] -2.7356 [2.000] 1.3370 [0.000] -[kpt 2 11 1] 7.1625 [0.000] 10.6356 [0.000] 10.7694 [0.000] 11.9161 [0.000] 12.3241 [0.000] -[kpt 2 11 2] 13.5398 [0.000] 13.6343 [0.000] 16.1772 [0.000] 18.4260 [0.000] +[kpt 2 12 0] -14.6800 [2.000] -13.6666 [2.000] -6.8266 [2.000] -2.7356 [2.000] 1.3370 [0.000] +[kpt 2 12 1] 7.1625 [0.000] 10.6313 [0.000] 10.7636 [0.000] 11.9151 [0.000] 12.3229 [0.000] +[kpt 2 12 2] 13.5163 [0.000] 13.6055 [0.000] 16.1732 [0.000] 18.4192 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.250000 0.250000 0.000000 -[kpt 3 11 0] -15.6542 [2.000] -10.9288 [2.000] -9.3758 [2.000] -3.1158 [2.000] 2.4825 [0.000] -[kpt 3 11 1] 8.7164 [0.000] 9.8502 [0.000] 11.5517 [0.000] 12.0957 [0.000] 12.4031 [0.000] -[kpt 3 11 2] 12.8238 [0.000] 16.9485 [0.000] 17.2310 [0.000] 17.3771 [0.000] +[kpt 3 12 0] -15.6541 [2.000] -10.9287 [2.000] -9.3758 [2.000] -3.1159 [2.000] 2.4825 [0.000] +[kpt 3 12 1] 8.7109 [0.000] 9.8494 [0.000] 11.5291 [0.000] 12.0916 [0.000] 12.4031 [0.000] +[kpt 3 12 2] 12.8224 [0.000] 16.9430 [0.000] 17.2259 [0.000] 17.3728 [0.000] Total charge in supercell = 8.00000000 - volume and energy per atom = 25.78492952 -163.93557381 eV + volume and energy per atom = 25.78492952 -163.93569196 eV - Vdd took 0.000074 seconds + Vdd took 0.000119 seconds WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 6 files = 0.3 Mb -WriteData: writing took 0.0 seconds, writing speed 81.041 Mbps +WriteData: total size of each of the 4 files = 0.4 Mb +WriteData: writing took 0.0 seconds, writing speed 62.617 Mbps WriteRestart: writing took 0.0 seconds @@ -585,8 +606,8 @@ WriteRestart: writing took 0.0 seconds Charge analysis using: Voronoi Deformation Density @ION Ion Species X Y Z Charge FX FY FZ Movable -@ION 1 C 0.0000000 0.0000000 0.0000000 0.005 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 2 C 2.3243631 1.3419717 0.0000000 -0.005 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 1 C 0.0000000 0.0000000 0.0000000 0.006 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 2 C 2.3243631 1.3419717 0.0000000 -0.006 0.0000000 0.0000000 0.0000000 1 1 1 mean FX = 0.00000000 Ha/a0 mean FY = 0.00000000 Ha/a0 @@ -599,23 +620,23 @@ WriteRestart: writing took 0.0 seconds max |F| = 0.00000000 Ha/a0 (ion 1) WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 6 files = 0.3 Mb -WriteData: writing took 0.0 seconds, writing speed 81.653 Mbps +WriteData: total size of each of the 4 files = 0.4 Mb +WriteData: writing took 0.0 seconds, writing speed 63.364 Mbps WriteRestart: writing took 0.0 seconds --------TIMING INFORMATION FOR Processor owned the most atoms---------------- Total time Per SCF/step -1-TOTAL 1.53 0.14 +1-TOTAL 3.43 0.29 ----------------------------------------------------------------------------- - 1-TOTAL: Init 0.71 0.06 - 1-TOTAL: run 0.81 0.07 + 1-TOTAL: Init 0.65 0.05 + 1-TOTAL: run 2.78 0.23 --------------------------------------------------------------------------- - 1-TOTAL: run: Force 0.05 0.00 - 1-TOTAL: run: Scf steps 0.61 0.06 + 1-TOTAL: run: Force 0.06 0.00 + 1-TOTAL: run: Scf steps 2.62 0.22 -2-Force 0.05 0.00 +2-Force 0.06 0.00 ----------------------------------------------------------------------------- 2-Force: core correction 0.02 0.00 2-Force: corrections 0.02 0.00 @@ -631,36 +652,36 @@ WriteRestart: writing took 0.0 seconds 2-Force: non-local-veff grad 0.00 0.00 2-Force: symmetrization 0.00 0.00 -2-Init 0.71 0.06 +2-Init 0.65 0.05 ----------------------------------------------------------------------------- - 2-Init: GetNewRho 0.00 0.00 - 2-Init: KpointClass 0.53 0.05 + 2-Init: GetNewRho 0.02 0.00 + 2-Init: KpointClass 0.36 0.03 2-Init: LcaoGetPsi 0.00 0.00 2-Init: LcaoGetRho 0.02 0.00 2-Init: ReinitIonicPotentials 0.01 0.00 - 2-Init: betaxpsi 0.00 0.00 + 2-Init: betaxpsi 0.01 0.00 2-Init: exchange/correlation 0.01 0.00 2-Init: hartree 0.00 0.00 2-Init: normalization 0.00 0.00 - 2-Init: radial potentials 0.12 0.01 - 2-Init: subdiag 0.00 0.00 + 2-Init: radial potentials 0.16 0.01 + 2-Init: subdiag 0.02 0.00 2-Init: weights 0.00 0.00 -2-Scf steps 0.61 0.06 +2-Scf steps 2.62 0.22 ----------------------------------------------------------------------------- - 2-Scf steps: Davidson 0.17 0.02 - 2-Scf steps: GetNewRho 0.05 0.00 - 2-Scf steps: Hartree 0.04 0.00 - 2-Scf steps: MgridSubspace 0.17 0.02 - 2-Scf steps: MixRho 0.01 0.00 - 2-Scf steps: exchange/correlation 0.08 0.01 - -3-MgridSubspace 0.17 0.02 + 2-Scf steps: Davidson 1.03 0.09 + 2-Scf steps: GetNewRho 0.16 0.01 + 2-Scf steps: Hartree 0.06 0.00 + 2-Scf steps: MgridSubspace 0.69 0.06 + 2-Scf steps: MixRho 0.14 0.01 + 2-Scf steps: exchange/correlation 0.13 0.01 + +3-MgridSubspace 0.69 0.06 ----------------------------------------------------------------------------- 3-MgridSubspace: AppNls 0.01 0.00 - 3-MgridSubspace: Beta x psi 0.00 0.00 - 3-MgridSubspace: Diagonalization 0.02 0.00 - 3-MgridSubspace: Mg_eig 0.15 0.01 + 3-MgridSubspace: Beta x psi 0.09 0.01 + 3-MgridSubspace: Diagonalization 0.08 0.01 + 3-MgridSubspace: Mg_eig 0.01 0.00 3-ReinitIonicPotentials 0.01 0.00 ----------------------------------------------------------------------------- @@ -670,79 +691,83 @@ WriteRestart: writing took 0.0 seconds 3-ReinitIonicPotentials: get_qqq 0.00 0.00 3-ReinitIonicPotentials: init_nuc 0.00 0.00 -4-Diagonalization 0.02 0.00 +4-Diagonalization 0.10 0.01 ----------------------------------------------------------------------------- - 4-Diagonalization: AppNls 0.00 0.00 - 4-Diagonalization: Eigensolver 0.00 0.00 - 4-Diagonalization: Update orbitals 0.00 0.00 - 4-Diagonalization: apply operators 0.02 0.00 + 4-Diagonalization: Eigensolver 0.03 0.00 + 4-Diagonalization: Hpsi 0.04 0.00 + 4-Diagonalization: Update orbitals 0.01 0.00 4-Diagonalization: dsygvx/zhegvx/folded 0.00 0.00 - 4-Diagonalization: lapack 0.00 0.00 - 4-Diagonalization: matrix setup/reduce 0.00 0.00 + 4-Diagonalization: lapack 0.03 0.00 + 4-Diagonalization: matrix setup/reduce 0.02 0.00 -5-Functional 0.09 0.01 +5-Functional 0.14 0.01 ----------------------------------------------------------------------------- - 5-Functional: apply gradient 0.02 0.00 - 5-Functional: apply laplacian 0.00 0.00 + 5-Functional: apply gradient 0.05 0.00 + 5-Functional: apply laplacian 0.01 0.00 5-Functional: libxc 0.04 0.00 - 5-Functional: vxc 0.09 0.01 - 5-Functional: vxc grad 0.07 0.01 - 5-Functional: vxc local 0.02 0.00 + 5-Functional: vxc 0.14 0.01 + 5-Functional: vxc grad 0.10 0.01 + 5-Functional: vxc local 0.03 0.00 5-Functional: vxc nonlocal 0.00 0.00 -6-Davidson 0.17 0.02 +6-Davidson 1.03 0.09 ----------------------------------------------------------------------------- - 6-Davidson: Betaxpsi 0.01 0.00 - 6-Davidson: apply hamiltonian 0.06 0.01 - 6-Davidson: diagonalization 0.00 0.00 - 6-Davidson: generate residuals 0.01 0.00 - 6-Davidson: matrix setup/reduce 0.01 0.00 - 6-Davidson: normalization 0.00 0.00 - 6-Davidson: precondition 0.07 0.01 - 6-Davidson: rotate orbitals 0.00 0.00 - -AppNls 0.02 0.00 + 6-Davidson: Betaxpsi 0.11 0.01 + 6-Davidson: apply hamiltonian 0.26 0.02 + 6-Davidson: diagonalization 0.01 0.00 + 6-Davidson: generate residuals 0.02 0.00 + 6-Davidson: matrix setup/reduce 0.13 0.01 + 6-Davidson: normalization 0.06 0.01 + 6-Davidson: precondition 0.43 0.04 + 6-Davidson: rotate orbitals 0.01 0.00 + +AppNls 0.04 0.00 ----------------------------------------------------------------------------- AppNls: data_rearrange 0.00 0.00 --------------------------------------------------------------------------- AppNls: data_rearrange: alloc and zeros 0.00 0.00 AppNls: data_rearrange: dnm 0.00 0.00 AppNls: data_rearrange: sint 0.00 0.00 - AppNls: nv 0.01 0.00 + AppNls: nv 0.03 0.00 AppNls: nv_work 0.00 0.00 -App_gradient 0.02 0.00 +App_gradient 0.06 0.01 + +Compute Hpsi 0.04 0.00 +----------------------------------------------------------------------------- + Compute Hpsi: AppNls 0.02 0.00 + Compute Hpsi: Threaded Apply H 0.03 0.00 -GlobalSums 0.05 0.00 +GlobalSums 0.06 0.00 -Init 0.19 0.02 +Init 0.28 0.02 -Init Voronoi 0.02 0.00 +Init Voronoi 0.03 0.00 -Mix rho 0.01 0.00 +Mix rho 0.15 0.01 ----------------------------------------------------------------------------- - Mix rho: Linear 0.00 0.00 - Mix rho: Pulay 0.00 0.00 + Mix rho: Linear 0.02 0.00 + Mix rho: Pulay 0.05 0.00 Orbital 0.00 0.00 ----------------------------------------------------------------------------- Orbital: phase and set 0.00 0.00 Orbital: proj cal 0.00 0.00 -VhPfft 0.04 0.00 +VhPfft 0.06 0.00 Weight 0.00 0.00 -radial beta 0.10 0.01 +radial beta 0.12 0.01 ------------------------- TIMING INFORMATION FOR THREADS ------------------- Min Max Avg -GlobalSums 0.00 0.00 0.00 +GlobalSums 0.23 0.23 0.11 ----------------------------------------------------------------------------- -Mg_eig 0.15 0.15 0.15 +Mg_eig 0.49 0.49 0.24 ----------------------------------------------------------------------------- - Mg_eig: apply hamiltonian 0.11 0.11 0.11 - Mg_eig: mgrid_solv 0.03 0.03 0.03 + Mg_eig: apply hamiltonian 0.25 0.25 0.13 + Mg_eig: mgrid_solv 0.12 0.12 0.06 diff --git a/tests/RMG/graphite_stress/input b/tests/RMG/graphite_stress/input index d74ca8ae6..3ca285c89 100644 --- a/tests/RMG/graphite_stress/input +++ b/tests/RMG/graphite_stress/input @@ -9,7 +9,7 @@ alt_laplacian = "false" #kohn_sham_ke_fft = "true" -test_energy="-24.10093469" +test_energy="-24.10249534" test_energy_tolerance = "1.00000000e-06" # The normal process is to set thread counts via environment variables diff --git a/tests/RMG/graphite_stress/input.ref.log b/tests/RMG/graphite_stress/input.ref.log index df162cbde..91f15e5ab 100644 --- a/tests/RMG/graphite_stress/input.ref.log +++ b/tests/RMG/graphite_stress/input.ref.log @@ -1,4 +1,4 @@ -RMG initialization ... 1 image(s) total, 1 per node. 12 MPI processes/image. Thread level 2. +RMG initialization ... 1 image(s) total, 1 per node. 16 MPI processes/image. Thread level 2. * * * * * * * * * * @@ -8,9 +8,9 @@ RMG initialization ... 1 image(s) total, 1 per node. 12 MPI processes/image. Thr -- A Real Space Multigrid Electronic structure code -- -- More information at www.rmgdft.org -- -Code Revision: 5.0.0_beta1_111_gca5c3507 -Build Date: Feb 22 2023 21:48:37 -Start time: Thu Feb 23 10:12:11 2023 +Code Revision: 5.0.0_beta1_135_ga9bc109b +Build Date: Mar 29 2023 18:32:46 +Start time: Wed Mar 29 18:40:55 2023 NOTICE: RMG internal pseudopotentials have switched to ONCVP from Ultrasoft. You can revert to Ultrasoft by @@ -31,15 +31,15 @@ Run Setup System charge: Neutral Processor Topology - Total PEs: 12 - X direction: 3 + Total PEs: 16 + X direction: 4 Y direction: 2 Z direction: 2 MG Threads/PE: 1 OMP Threads/PE: 1 Grid Points (Linear Anisotropy: 1.100) - X: Total: 24 Per PE: 8 Spacing:0.193 a0 + X: Total: 24 Per PE: 6 Spacing:0.193 a0 Y: Total: 24 Per PE: 12 Spacing:0.193 a0 Z: Total: 72 Per PE: 36 Spacing:0.176 a0 @@ -146,8 +146,8 @@ Pseudopotential generation information: Memory usage (Mbytes): Min Max Total - wave functions 31.85 31.85 382.22 - beta-functions 10.63 10.63 127.55 + wave functions 23.89 23.89 382.22 + beta-functions 7.97 7.97 127.60 @@ -187,69 +187,69 @@ Diagonalization using lapack for step=0 count=6 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 -1 0] -12.6689 [2.000] -12.5615 [2.000] -1.5672 [2.000] -1.5541 [2.000] -0.4887 [2.000] -[kpt 0 -1 1] -0.4195 [2.000] -0.0499 [2.000] 0.5205 [2.000] 13.9258 [0.000] 14.0968 [0.000] -[kpt 0 -1 2] 17.1730 [0.000] 17.2466 [0.000] 17.7705 [0.000] 17.7922 [0.000] 22.5335 [0.000] -[kpt 0 -1 3] 22.5571 [0.000] 1634.4041 [0.000] 1921.2737 [0.000] 2080.4037 [0.000] 2275.8553 [0.000] -[kpt 0 -1 4] 2361.1546 [0.000] 2454.7377 [0.000] 2568.9082 [0.000] 2653.3814 [0.000] +[kpt 0 -1 0] -12.6913 [2.000] -12.5839 [2.000] -1.5660 [2.000] -1.5529 [2.000] -0.4971 [2.000] +[kpt 0 -1 1] -0.4277 [2.000] -0.0706 [2.000] 0.5003 [2.000] 13.9228 [0.000] 14.0941 [0.000] +[kpt 0 -1 2] 17.1729 [0.000] 17.2485 [0.000] 17.7564 [0.000] 17.7786 [0.000] 22.5362 [0.000] +[kpt 0 -1 3] 22.5599 [0.000] 1634.4004 [0.000] 1921.2720 [0.000] 2080.3991 [0.000] 2275.8547 [0.000] +[kpt 0 -1 4] 2361.1507 [0.000] 2454.7354 [0.000] 2568.9073 [0.000] 2653.3820 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 -1 0] -9.4274 [2.000] -9.3666 [2.000] -6.6788 [2.000] -6.6406 [2.000] -2.5992 [2.000] -[kpt 1 -1 1] -2.5837 [2.000] 3.0509 [2.000] 3.6623 [2.000] 8.2369 [0.000] 8.6002 [0.000] -[kpt 1 -1 2] 17.6480 [0.000] 17.7748 [0.000] 24.3303 [0.000] 24.3848 [0.000] 28.1871 [0.000] -[kpt 1 -1 3] 28.2320 [0.000] 1642.3708 [0.000] 1848.3317 [0.000] 2066.8695 [0.000] 2129.2184 [0.000] -[kpt 1 -1 4] 2243.7326 [0.000] 2525.2680 [0.000] 2578.8075 [0.000] 2724.4885 [0.000] +[kpt 1 -1 0] -9.4478 [2.000] -9.3869 [2.000] -6.6795 [2.000] -6.6415 [2.000] -2.6034 [2.000] +[kpt 1 -1 1] -2.5880 [2.000] 3.0350 [2.000] 3.6483 [2.000] 8.2338 [0.000] 8.5980 [0.000] +[kpt 1 -1 2] 17.6382 [0.000] 17.7649 [0.000] 24.3326 [0.000] 24.3873 [0.000] 28.1966 [0.000] +[kpt 1 -1 3] 28.2420 [0.000] 1642.3637 [0.000] 1848.3342 [0.000] 2066.8684 [0.000] 2129.2191 [0.000] +[kpt 1 -1 4] 2243.7298 [0.000] 2525.2660 [0.000] 2578.8042 [0.000] 2724.4893 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 -1 0] -11.2701 [2.000] -11.1508 [2.000] -4.0536 [2.000] -4.0181 [2.000] -1.8568 [2.000] -[kpt 2 -1 1] -1.8127 [2.000] 1.1744 [2.000] 1.9138 [2.000] 11.1016 [0.000] 11.4029 [0.000] -[kpt 2 -1 2] 17.6993 [0.000] 17.7966 [0.000] 21.2141 [0.000] 21.2179 [0.000] 25.7754 [0.000] -[kpt 2 -1 3] 25.7861 [0.000] 1691.4303 [0.000] 1900.9936 [0.000] 1953.3828 [0.000] 2126.9082 [0.000] -[kpt 2 -1 4] 2267.9407 [0.000] 2301.5966 [0.000] 2430.3270 [0.000] 2549.8410 [0.000] +[kpt 2 -1 0] -11.2925 [2.000] -11.1731 [2.000] -4.0556 [2.000] -4.0204 [2.000] -1.8703 [2.000] +[kpt 2 -1 1] -1.8260 [2.000] 1.1542 [2.000] 1.8946 [2.000] 11.0963 [0.000] 11.3977 [0.000] +[kpt 2 -1 2] 17.6996 [0.000] 17.7964 [0.000] 21.2166 [0.000] 21.2201 [0.000] 25.7764 [0.000] +[kpt 2 -1 3] 25.7870 [0.000] 1691.4266 [0.000] 1900.9919 [0.000] 1953.3851 [0.000] 2126.9030 [0.000] +[kpt 2 -1 4] 2267.9393 [0.000] 2301.5980 [0.000] 2430.3231 [0.000] 2549.8426 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 -1 0] -13.4183 [2.000] -13.3315 [2.000] -0.6091 [2.000] -0.1672 [2.000] 0.1699 [2.000] -[kpt 3 -1 1] 0.2039 [2.000] 0.7548 [2.000] 0.7731 [2.000] 15.4874 [0.000] 15.5222 [0.000] -[kpt 3 -1 2] 15.6592 [0.000] 15.7720 [0.000] 16.4576 [0.000] 16.4687 [0.000] 20.5147 [0.000] -[kpt 3 -1 3] 20.5626 [0.000] 1556.1043 [0.000] 1747.7213 [0.000] 1918.5859 [0.000] 1957.0738 [0.000] -[kpt 3 -1 4] 2087.2270 [0.000] 2209.8105 [0.000] 2262.5134 [0.000] 2356.3927 [0.000] +[kpt 3 -1 0] -13.4408 [2.000] -13.3541 [2.000] -0.6307 [2.000] -0.1881 [2.000] 0.1538 [2.000] +[kpt 3 -1 1] 0.1880 [2.000] 0.7575 [2.000] 0.7755 [2.000] 15.4830 [0.000] 15.5177 [0.000] +[kpt 3 -1 2] 15.6541 [0.000] 15.7673 [0.000] 16.4662 [0.000] 16.4771 [0.000] 20.5062 [0.000] +[kpt 3 -1 3] 20.5543 [0.000] 1556.0965 [0.000] 1747.7225 [0.000] 1918.5908 [0.000] 1957.0734 [0.000] +[kpt 3 -1 4] 2087.2312 [0.000] 2209.8095 [0.000] 2262.5116 [0.000] 2356.3887 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 -1 0] -8.1661 [2.000] -8.1628 [2.000] -7.1378 [2.000] -7.1007 [2.000] -4.4513 [2.000] -[kpt 4 -1 1] -4.4399 [2.000] 4.5560 [2.000] 4.9282 [2.000] 6.8447 [0.000] 6.9622 [0.000] -[kpt 4 -1 2] 21.0654 [0.000] 21.0805 [0.000] 23.7253 [0.000] 23.8210 [0.000] 28.9235 [0.000] -[kpt 4 -1 3] 28.9269 [0.000] 1436.4074 [0.000] 1889.8560 [0.000] 2026.5938 [0.000] 2178.8832 [0.000] -[kpt 4 -1 4] 2236.6316 [0.000] 2373.3336 [0.000] 2485.4918 [0.000] 2804.0391 [0.000] +[kpt 4 -1 0] -8.1654 [2.000] -8.1621 [2.000] -7.1424 [2.000] -7.1053 [2.000] -4.4653 [2.000] +[kpt 4 -1 1] -4.4535 [2.000] 4.5567 [2.000] 4.9289 [2.000] 6.8364 [0.000] 6.9548 [0.000] +[kpt 4 -1 2] 21.0779 [0.000] 21.0930 [0.000] 23.7156 [0.000] 23.8117 [0.000] 28.9351 [0.000] +[kpt 4 -1 3] 28.9390 [0.000] 1436.3984 [0.000] 1889.8564 [0.000] 2026.5924 [0.000] 2178.8834 [0.000] +[kpt 4 -1 4] 2236.6309 [0.000] 2373.3345 [0.000] 2485.4981 [0.000] 2804.0384 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 -1 0] -10.6206 [2.000] -10.5172 [2.000] -5.4609 [2.000] -5.4118 [2.000] -1.4181 [2.000] -[kpt 5 -1 1] -1.4087 [2.000] 1.8078 [2.000] 2.5459 [2.000] 9.8783 [0.000] 10.3131 [0.000] -[kpt 5 -1 2] 15.9834 [0.000] 16.1607 [0.000] 23.6612 [0.000] 23.6688 [0.000] 26.7358 [0.000] -[kpt 5 -1 3] 26.7907 [0.000] 1438.6650 [0.000] 1948.6012 [0.000] 2025.7438 [0.000] 2071.0001 [0.000] -[kpt 5 -1 4] 2263.2691 [0.000] 2458.6107 [0.000] 2495.6004 [0.000] 2615.5939 [0.000] +[kpt 5 -1 0] -10.6431 [2.000] -10.5398 [2.000] -5.4817 [2.000] -5.4326 [2.000] -1.4162 [2.000] +[kpt 5 -1 1] -1.4067 [2.000] 1.7874 [2.000] 2.5259 [2.000] 9.8684 [0.000] 10.3038 [0.000] +[kpt 5 -1 2] 15.9850 [0.000] 16.1620 [0.000] 23.6729 [0.000] 23.6796 [0.000] 26.7291 [0.000] +[kpt 5 -1 3] 26.7842 [0.000] 1438.6579 [0.000] 1948.5949 [0.000] 2025.7415 [0.000] 2070.9955 [0.000] +[kpt 5 -1 4] 2263.2680 [0.000] 2458.6071 [0.000] 2495.5982 [0.000] 2615.5929 [0.000] -Charge normalization constant: 1.000000 +Charge normalization constant -1.0: 4.882872e-10 Charge density mixing: Linear with a constant of 0.10 Diagonalization using lapack for step=0 count=7 @@ -270,88 +270,88 @@ Diagonalization using lapack for step=0 count=11 Diagonalization using lapack for step=0 count=12 -FERMI ENERGY = 4.70186570 eV -@@ EIGENVALUE SUM = -2.318190 Ha +FERMI ENERGY = 4.80509497 eV +@@ EIGENVALUE SUM = -2.281005 Ha @@ ION_ION = -16.954567 Ha -@@ ELECTROSTATIC = -5.453978 Ha -@@ VXC = -9.020630 Ha -@@ EXC = -8.278017 Ha -@@ TOTAL ENERGY = -23.984122 Ha +@@ ELECTROSTATIC = -5.453973 Ha +@@ VXC = -9.020102 Ha +@@ EXC = -8.278010 Ha +@@ TOTAL ENERGY = -23.947453 Ha @@ estimated error = **************** -Charge normalization constant: 1.000000 +Charge normalization constant -1.0: 2.058287e-11 Charge density mixing: Linear with a constant of 0.10 KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 0 0] -13.5225 [2.000] -13.3901 [2.000] -1.6881 [2.000] -1.6673 [2.000] -0.7903 [2.000] -[kpt 0 0 1] -0.6398 [2.000] -0.6190 [2.000] 0.1641 [2.000] 13.5363 [0.000] 13.7057 [0.000] -[kpt 0 0 2] 13.8420 [0.000] 14.6303 [0.000] 14.8687 [0.000] 16.0515 [0.000] 16.1078 [0.000] -[kpt 0 0 3] 20.3943 [0.000] 20.4781 [0.000] 21.5035 [0.000] 31.7502 [0.000] 37.3137 [0.000] -[kpt 0 0 4] 42.4724 [0.000] 50.8904 [0.000] 54.9064 [0.000] 89.1095 [0.000] +[kpt 0 0 0] -13.5651 [2.000] -13.4164 [2.000] -1.6666 [2.000] -1.6465 [2.000] -0.7403 [2.000] +[kpt 0 0 1] -0.6205 [2.000] -0.6039 [2.000] 0.1764 [2.000] 13.5720 [0.000] 13.7281 [0.000] +[kpt 0 0 2] 13.8710 [0.000] 14.7168 [0.000] 14.9412 [0.000] 16.0804 [0.000] 16.1352 [0.000] +[kpt 0 0 3] 20.4540 [0.000] 20.5283 [0.000] 24.6772 [0.000] 33.2441 [0.000] 39.0597 [0.000] +[kpt 0 0 4] 44.6617 [0.000] 53.5225 [0.000] 56.4118 [0.000] 91.4372 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 0 0] -9.9171 [2.000] -9.8187 [2.000] -7.1247 [2.000] -7.0446 [2.000] -2.6896 [2.000] -[kpt 1 0 1] -2.6471 [2.000] 2.8297 [2.000] 3.4847 [2.000] 7.7193 [0.000] 8.1184 [0.000] -[kpt 1 0 2] 14.8137 [0.000] 15.1345 [0.000] 18.2054 [0.000] 21.7133 [0.000] 22.7333 [0.000] -[kpt 1 0 3] 23.3401 [0.000] 26.9501 [0.000] 27.0567 [0.000] 29.6695 [0.000] 34.7615 [0.000] -[kpt 1 0 4] 40.9662 [0.000] 50.9766 [0.000] 60.6076 [0.000] 72.7445 [0.000] +[kpt 1 0 0] -9.9168 [2.000] -9.8044 [2.000] -7.0560 [2.000] -6.9810 [2.000] -2.6300 [2.000] +[kpt 1 0 1] -2.5893 [2.000] 2.8606 [2.000] 3.5171 [2.000] 7.7857 [0.000] 8.1855 [0.000] +[kpt 1 0 2] 14.9172 [0.000] 15.2324 [0.000] 18.3489 [0.000] 22.4210 [0.000] 22.8670 [0.000] +[kpt 1 0 3] 25.3421 [0.000] 27.0906 [0.000] 27.3832 [0.000] 32.0396 [0.000] 38.8551 [0.000] +[kpt 1 0 4] 44.8727 [0.000] 56.1363 [0.000] 64.0305 [0.000] 75.6360 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 0 0] -11.8629 [2.000] -11.7456 [2.000] -4.0265 [2.000] -3.9648 [2.000] -1.7537 [2.000] -[kpt 2 0 1] -1.7200 [2.000] 0.7032 [2.000] 1.6409 [2.000] 10.6002 [0.000] 10.9447 [0.000] -[kpt 2 0 2] 15.0953 [0.000] 15.2698 [0.000] 16.0608 [0.000] 18.9396 [0.000] 19.2569 [0.000] -[kpt 2 0 3] 21.3932 [0.000] 24.2023 [0.000] 24.3358 [0.000] 32.5360 [0.000] 38.2606 [0.000] -[kpt 2 0 4] 40.9213 [0.000] 49.4392 [0.000] 64.2029 [0.000] 80.7872 [0.000] +[kpt 2 0 0] -11.8417 [2.000] -11.7091 [2.000] -3.9460 [2.000] -3.8869 [2.000] -1.6772 [2.000] +[kpt 2 0 1] -1.6467 [2.000] 0.7737 [2.000] 1.7015 [2.000] 10.6974 [0.000] 11.0372 [0.000] +[kpt 2 0 2] 15.2245 [0.000] 15.4015 [0.000] 16.1907 [0.000] 19.1541 [0.000] 19.3986 [0.000] +[kpt 2 0 3] 24.0892 [0.000] 24.4428 [0.000] 24.5378 [0.000] 34.2856 [0.000] 41.9662 [0.000] +[kpt 2 0 4] 46.9774 [0.000] 53.5729 [0.000] 67.3506 [0.000] 80.8163 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 0 0] -14.0704 [2.000] -13.9038 [2.000] -1.6370 [2.000] -0.6940 [2.000] 0.5369 [2.000] -[kpt 3 0 1] 0.5609 [2.000] 1.2012 [2.000] 1.2205 [2.000] 13.0007 [0.000] 13.7911 [0.000] -[kpt 3 0 2] 13.9470 [0.000] 15.0576 [0.000] 15.0821 [0.000] 15.5037 [0.000] 15.6724 [0.000] -[kpt 3 0 3] 18.7450 [0.000] 18.8446 [0.000] 26.9298 [0.000] 34.9606 [0.000] 37.6899 [0.000] -[kpt 3 0 4] 43.3322 [0.000] 45.8003 [0.000] 51.4181 [0.000] 62.4720 [0.000] +[kpt 3 0 0] -14.0357 [2.000] -13.8496 [2.000] -1.4790 [2.000] -0.6109 [2.000] 0.6115 [2.000] +[kpt 3 0 1] 0.6343 [2.000] 1.2930 [2.000] 1.3128 [2.000] 13.1649 [0.000] 13.9146 [0.000] +[kpt 3 0 2] 14.0592 [0.000] 15.1843 [0.000] 15.2074 [0.000] 15.5965 [0.000] 15.7617 [0.000] +[kpt 3 0 3] 18.8313 [0.000] 18.9267 [0.000] 29.9050 [0.000] 36.6990 [0.000] 39.9401 [0.000] +[kpt 3 0 4] 47.0483 [0.000] 48.8023 [0.000] 55.2165 [0.000] 67.2747 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 0 0] -8.2808 [2.000] -8.2194 [2.000] -7.2648 [2.000] -7.2475 [2.000] -4.5870 [2.000] -[kpt 4 0 1] -4.5247 [2.000] 4.3170 [2.000] 4.7019 [2.000] 6.5712 [0.000] 6.6676 [0.000] -[kpt 4 0 2] 17.6270 [0.000] 18.2944 [0.000] 21.1282 [0.000] 21.5974 [0.000] 22.9914 [0.000] -[kpt 4 0 3] 24.2424 [0.000] 28.2451 [0.000] 29.1727 [0.000] 29.2716 [0.000] 33.0388 [0.000] -[kpt 4 0 4] 35.4838 [0.000] 44.9948 [0.000] 52.7239 [0.000] 87.7168 [0.000] +[kpt 4 0 0] -8.1668 [2.000] -8.1054 [2.000] -7.1624 [2.000] -7.1481 [2.000] -4.4804 [2.000] +[kpt 4 0 1] -4.4121 [2.000] 4.4189 [2.000] 4.8051 [2.000] 6.6621 [0.000] 6.7634 [0.000] +[kpt 4 0 2] 18.0036 [0.000] 18.7260 [0.000] 21.4616 [0.000] 21.7883 [0.000] 24.2562 [0.000] +[kpt 4 0 3] 26.3553 [0.000] 29.2620 [0.000] 29.3149 [0.000] 31.0816 [0.000] 37.3654 [0.000] +[kpt 4 0 4] 40.8440 [0.000] 52.6222 [0.000] 58.1895 [0.000] 90.2533 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 0 0] -11.0293 [2.000] -10.9106 [2.000] -5.4690 [2.000] -5.3955 [2.000] -0.9394 [2.000] -[kpt 5 0 1] -0.9083 [2.000] 1.4014 [2.000] 2.2840 [2.000] 9.2882 [0.000] 9.7973 [0.000] -[kpt 5 0 2] 13.4903 [0.000] 13.6908 [0.000] 16.6273 [0.000] 22.8897 [0.000] 22.9691 [0.000] -[kpt 5 0 3] 23.6863 [0.000] 24.8610 [0.000] 25.0128 [0.000] 33.8284 [0.000] 39.2527 [0.000] -[kpt 5 0 4] 48.3036 [0.000] 50.8252 [0.000] 63.4618 [0.000] 92.5601 [0.000] +[kpt 5 0 0] -10.9634 [2.000] -10.8297 [2.000] -5.3610 [2.000] -5.2934 [2.000] -0.8108 [2.000] +[kpt 5 0 1] -0.7786 [2.000] 1.5014 [2.000] 2.3802 [2.000] 9.4229 [0.000] 9.9331 [0.000] +[kpt 5 0 2] 13.6470 [0.000] 13.8618 [0.000] 16.7396 [0.000] 23.0393 [0.000] 23.1394 [0.000] +[kpt 5 0 3] 24.8169 [0.000] 25.0107 [0.000] 28.3666 [0.000] 36.2946 [0.000] 40.8461 [0.000] +[kpt 5 0 4] 50.7943 [0.000] 55.5433 [0.000] 67.6242 [0.000] 95.0601 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 0/20 scf: 0/20 step time: 1.51 scf time: 1.64 secs RMS[dV]: 7.49e-04 ] + quench: [md: 0/20 scf: 0/20 step time: 1.27 scf time: 1.34 secs RMS[dV]: 7.61e-04 ] -average potential = 6.85e-17 +average potential = -1.37e-17 Diagonalization using lapack for step=1 count=13 @@ -371,20 +371,20 @@ Diagonalization using lapack for step=1 count=17 Diagonalization using lapack for step=1 count=18 -FERMI ENERGY = 4.87807877 eV -@@ EIGENVALUE SUM = -2.335747 Ha +FERMI ENERGY = 4.90669691 eV +@@ EIGENVALUE SUM = -2.328684 Ha @@ ION_ION = -16.954567 Ha -@@ ELECTROSTATIC = -5.590271 Ha -@@ VXC = -9.060528 Ha -@@ EXC = -8.310216 Ha -@@ TOTAL ENERGY = -24.130272 Ha -@@ estimated error = 1.08e-01 Ha -Charge normalization constant: 1.000000 +@@ ELECTROSTATIC = -5.582144 Ha +@@ VXC = -9.057502 Ha +@@ EXC = -8.308147 Ha +@@ TOTAL ENERGY = -24.116039 Ha +@@ estimated error = 9.70e-02 Ha +Charge normalization constant -1.0: 7.834622e-12 Charge density mixing: Linear with a constant of 0.10 - quench: [md: 0/20 scf: 1/20 step time: 1.47 scf time: 3.11 secs RMS[dV]: 8.06e-02 ] + quench: [md: 0/20 scf: 1/20 step time: 1.15 scf time: 2.49 secs RMS[dV]: 7.59e-02 ] -average potential = 3.97e-17 +average potential = -1.18e-16 Diagonalization using lapack for step=2 count=19 @@ -404,20 +404,20 @@ Diagonalization using lapack for step=2 count=23 Diagonalization using lapack for step=2 count=24 -FERMI ENERGY = 5.08731357 eV -@@ EIGENVALUE SUM = -2.204905 Ha +FERMI ENERGY = 5.08284964 eV +@@ EIGENVALUE SUM = -2.216580 Ha @@ ION_ION = -16.954567 Ha -@@ ELECTROSTATIC = -5.740462 Ha -@@ VXC = -9.105547 Ha -@@ EXC = -8.346908 Ha -@@ TOTAL ENERGY = -24.141295 Ha -@@ estimated error = 1.28e-01 Ha -Charge normalization constant: 1.000000 +@@ ELECTROSTATIC = -5.728861 Ha +@@ VXC = -9.101358 Ha +@@ EXC = -8.343853 Ha +@@ TOTAL ENERGY = -24.142503 Ha +@@ estimated error = 1.23e-01 Ha +Charge normalization constant -1.0: 4.089618e-12 Charge density mixing: Linear with a constant of 0.10 - quench: [md: 0/20 scf: 2/20 step time: 1.47 scf time: 4.59 secs RMS[dV]: 8.67e-02 ] + quench: [md: 0/20 scf: 2/20 step time: 1.15 scf time: 3.64 secs RMS[dV]: 8.48e-02 ] -average potential = -4.22e-16 +average potential = -1.37e-16 Diagonalization using lapack for step=3 count=25 @@ -437,20 +437,20 @@ Diagonalization using lapack for step=3 count=29 Diagonalization using lapack for step=3 count=30 -FERMI ENERGY = 5.26507959 eV -@@ EIGENVALUE SUM = -2.064738 Ha +FERMI ENERGY = 5.24946733 eV +@@ EIGENVALUE SUM = -2.082986 Ha @@ ION_ION = -16.954567 Ha -@@ ELECTROSTATIC = -5.880169 Ha -@@ VXC = -9.148028 Ha -@@ EXC = -8.381673 Ha -@@ TOTAL ENERGY = -24.133119 Ha +@@ ELECTROSTATIC = -5.868073 Ha +@@ VXC = -9.143614 Ha +@@ EXC = -8.378417 Ha +@@ TOTAL ENERGY = -24.140429 Ha @@ estimated error = 1.09e-01 Ha -Charge normalization constant: 1.000000 +Charge normalization constant -1.0: -1.770362e-12 Charge density mixing: Linear with a constant of 0.10 - quench: [md: 0/20 scf: 3/20 step time: 1.48 scf time: 6.06 secs RMS[dV]: 7.91e-02 ] + quench: [md: 0/20 scf: 3/20 step time: 1.15 scf time: 4.79 secs RMS[dV]: 7.90e-02 ] -average potential = 2.84e-16 +average potential = 3.56e-16 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -458,20 +458,20 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 5.41835132 eV -@@ EIGENVALUE SUM = -1.933685 Ha +FERMI ENERGY = 5.40452270 eV +@@ EIGENVALUE SUM = -1.952134 Ha @@ ION_ION = -16.954567 Ha -@@ ELECTROSTATIC = -6.003954 Ha -@@ VXC = -9.186033 Ha -@@ EXC = -8.412808 Ha -@@ TOTAL ENERGY = -24.118980 Ha -@@ estimated error = 8.47e-02 Ha -Charge normalization constant: 1.000000 +@@ ELECTROSTATIC = -5.992735 Ha +@@ VXC = -9.181853 Ha +@@ EXC = -8.409742 Ha +@@ TOTAL ENERGY = -24.127326 Ha +@@ estimated error = 8.58e-02 Ha +Charge normalization constant -1.0: -2.886580e-15 Charge density mixing: Pulay - quench: [md: 0/20 scf: 4/20 step time: 0.68 scf time: 6.74 secs RMS[dV]: 6.91e-02 ] + quench: [md: 0/20 scf: 4/20 step time: 0.41 scf time: 5.19 secs RMS[dV]: 6.96e-02 ] -average potential = 1.78e-17 +average potential = -4.39e-17 Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps @@ -479,88 +479,88 @@ Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -FERMI ENERGY = 5.53620263 eV -@@ EIGENVALUE SUM = -1.831200 Ha +FERMI ENERGY = 5.52431313 eV +@@ EIGENVALUE SUM = -1.848120 Ha @@ ION_ION = -16.954567 Ha -@@ ELECTROSTATIC = -6.105234 Ha -@@ VXC = -9.217489 Ha -@@ EXC = -8.438563 Ha -@@ TOTAL ENERGY = -24.112074 Ha -@@ estimated error = 6.22e-02 Ha -Charge normalization constant: 1.000000 +@@ ELECTROSTATIC = -6.095401 Ha +@@ VXC = -9.213737 Ha +@@ EXC = -8.435861 Ha +@@ TOTAL ENERGY = -24.120212 Ha +@@ estimated error = 6.38e-02 Ha +Charge normalization constant -1.0: -8.881784e-16 Charge density mixing: Pulay KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 5 0] -12.4967 [2.000] -12.3255 [2.000] -0.4373 [2.000] -0.4135 [2.000] -0.3766 [2.000] -[kpt 0 5 1] 0.6278 [2.000] 0.6461 [2.000] 0.8004 [2.000] 13.4785 [0.000] 14.4224 [0.000] -[kpt 0 5 2] 14.6694 [0.000] 15.3902 [0.000] 15.5502 [0.000] 17.0685 [0.000] 17.1316 [0.000] -[kpt 0 5 3] 17.3221 [0.000] 21.3419 [0.000] 21.5113 [0.000] 26.3661 [0.000] 26.7531 [0.000] -[kpt 0 5 4] 29.7516 [0.000] 30.9264 [0.000] 31.3408 [0.000] 33.3493 [0.000] +[kpt 0 5 0] -12.5350 [2.000] -12.3642 [2.000] -0.4569 [2.000] -0.4339 [2.000] -0.4054 [2.000] +[kpt 0 5 1] 0.5985 [2.000] 0.6167 [2.000] 0.7690 [2.000] 13.4577 [0.000] 14.4045 [0.000] +[kpt 0 5 2] 14.6508 [0.000] 15.3676 [0.000] 15.5271 [0.000] 17.0316 [0.000] 17.0948 [0.000] +[kpt 0 5 3] 17.3008 [0.000] 21.3245 [0.000] 21.4932 [0.000] 26.3565 [0.000] 26.7481 [0.000] +[kpt 0 5 4] 29.7845 [0.000] 30.9175 [0.000] 31.3351 [0.000] 33.3512 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 5 0] -9.0019 [2.000] -8.8743 [2.000] -6.1924 [2.000] -6.0965 [2.000] -1.6631 [2.000] -[kpt 1 5 1] -1.6149 [2.000] 3.5124 [2.000] 4.2621 [2.000] 8.4507 [0.000] 8.9424 [0.000] -[kpt 1 5 2] 15.1526 [0.000] 15.4277 [0.000] 17.6542 [0.000] 19.2689 [0.000] 20.3590 [0.000] -[kpt 1 5 3] 21.2905 [0.000] 23.0129 [0.000] 24.1662 [0.000] 25.6761 [0.000] 27.0773 [0.000] -[kpt 1 5 4] 28.3076 [0.000] 29.0994 [0.000] 30.0147 [0.000] 31.1432 [0.000] +[kpt 1 5 0] -9.0397 [2.000] -8.9123 [2.000] -6.2107 [2.000] -6.1149 [2.000] -1.6873 [2.000] +[kpt 1 5 1] -1.6393 [2.000] 3.4848 [2.000] 4.2347 [2.000] 8.4359 [0.000] 8.9274 [0.000] +[kpt 1 5 2] 15.1234 [0.000] 15.3978 [0.000] 17.6357 [0.000] 19.2592 [0.000] 20.3543 [0.000] +[kpt 1 5 3] 21.2892 [0.000] 22.9897 [0.000] 24.1502 [0.000] 25.6699 [0.000] 27.0734 [0.000] +[kpt 1 5 4] 28.3101 [0.000] 29.0905 [0.000] 30.0224 [0.000] 31.1528 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 5 0] -11.0596 [2.000] -10.9048 [2.000] -3.1870 [2.000] -3.1209 [2.000] -0.8699 [2.000] -[kpt 2 5 1] -0.8297 [2.000] 1.3197 [2.000] 2.3924 [2.000] 11.4048 [0.000] 11.8181 [0.000] -[kpt 2 5 2] 15.1233 [0.000] 15.5055 [0.000] 15.8341 [0.000] 18.4240 [0.000] 19.3836 [0.000] -[kpt 2 5 3] 19.7071 [0.000] 22.8989 [0.000] 24.0371 [0.000] 24.6971 [0.000] 25.4909 [0.000] -[kpt 2 5 4] 28.7239 [0.000] 29.2402 [0.000] 30.6264 [0.000] 32.6354 [0.000] +[kpt 2 5 0] -11.0981 [2.000] -10.9437 [2.000] -3.2079 [2.000] -3.1421 [2.000] -0.9037 [2.000] +[kpt 2 5 1] -0.8637 [2.000] 1.2901 [2.000] 2.3611 [2.000] 11.3860 [0.000] 11.7975 [0.000] +[kpt 2 5 2] 15.1022 [0.000] 15.4852 [0.000] 15.8136 [0.000] 18.4032 [0.000] 19.3678 [0.000] +[kpt 2 5 3] 19.6896 [0.000] 22.8865 [0.000] 24.0193 [0.000] 24.6759 [0.000] 25.4920 [0.000] +[kpt 2 5 4] 28.7358 [0.000] 29.2294 [0.000] 30.6758 [0.000] 32.6136 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 5 0] -13.2265 [2.000] -13.0469 [2.000] -1.2602 [2.000] -0.0379 [2.000] 1.3616 [2.000] -[kpt 3 5 1] 1.3899 [2.000] 1.9957 [2.000] 2.0165 [2.000] 12.6060 [0.000] 14.5661 [0.000] -[kpt 3 5 2] 14.6652 [0.000] 15.9531 [0.000] 15.9840 [0.000] 16.4255 [0.000] 16.5593 [0.000] -[kpt 3 5 3] 16.6855 [0.000] 19.4887 [0.000] 19.6432 [0.000] 26.9859 [0.000] 29.8367 [0.000] -[kpt 3 5 4] 30.0622 [0.000] 30.5544 [0.000] 33.0208 [0.000] 34.3238 [0.000] +[kpt 3 5 0] -13.2648 [2.000] -13.0856 [2.000] -1.2898 [2.000] -0.0695 [2.000] 1.3241 [2.000] +[kpt 3 5 1] 1.3524 [2.000] 1.9758 [2.000] 1.9965 [2.000] 12.5849 [0.000] 14.5415 [0.000] +[kpt 3 5 2] 14.6404 [0.000] 15.9378 [0.000] 15.9686 [0.000] 16.4011 [0.000] 16.5351 [0.000] +[kpt 3 5 3] 16.6640 [0.000] 19.4616 [0.000] 19.6156 [0.000] 26.9662 [0.000] 29.8385 [0.000] +[kpt 3 5 4] 30.0513 [0.000] 30.5488 [0.000] 32.9907 [0.000] 34.3810 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 5 0] -7.4832 [2.000] -7.4209 [2.000] -6.5880 [2.000] -6.5602 [2.000] -3.8953 [2.000] -[kpt 4 5 1] -3.8335 [2.000] 5.1089 [2.000] 5.5362 [2.000] 7.3711 [0.000] 7.4602 [0.000] -[kpt 4 5 2] 17.7416 [0.000] 17.7502 [0.000] 18.4484 [0.000] 18.9403 [0.000] 19.7462 [0.000] -[kpt 4 5 3] 20.4090 [0.000] 22.0655 [0.000] 23.0337 [0.000] 25.3889 [0.000] 26.0605 [0.000] -[kpt 4 5 4] 27.5271 [0.000] 27.8880 [0.000] 30.0689 [0.000] 30.2215 [0.000] +[kpt 4 5 0] -7.5006 [2.000] -7.4385 [2.000] -6.6093 [2.000] -6.5819 [2.000] -3.9283 [2.000] +[kpt 4 5 1] -3.8668 [2.000] 5.0979 [2.000] 5.5243 [2.000] 7.3492 [0.000] 7.4402 [0.000] +[kpt 4 5 2] 17.7328 [0.000] 17.7436 [0.000] 18.4423 [0.000] 18.9379 [0.000] 19.7371 [0.000] +[kpt 4 5 3] 20.4010 [0.000] 22.0416 [0.000] 23.0112 [0.000] 25.3703 [0.000] 26.0979 [0.000] +[kpt 4 5 4] 27.5129 [0.000] 27.8782 [0.000] 30.0873 [0.000] 30.2070 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 5 0] -10.3536 [2.000] -10.2070 [2.000] -4.8323 [2.000] -4.7424 [2.000] -0.3060 [2.000] -[kpt 5 5 1] -0.2739 [2.000] 2.0954 [2.000] 3.0777 [2.000] 9.9828 [0.000] 10.5884 [0.000] -[kpt 5 5 2] 13.8184 [0.000] 14.0350 [0.000] 16.1787 [0.000] 19.2866 [0.000] 21.6409 [0.000] -[kpt 5 5 3] 23.1419 [0.000] 23.6429 [0.000] 23.6615 [0.000] 24.8289 [0.000] 26.2039 [0.000] -[kpt 5 5 4] 28.3987 [0.000] 28.9115 [0.000] 29.6981 [0.000] 30.5975 [0.000] +[kpt 5 5 0] -10.3924 [2.000] -10.2462 [2.000] -4.8708 [2.000] -4.7811 [2.000] -0.3250 [2.000] +[kpt 5 5 1] -0.2930 [2.000] 2.0649 [2.000] 3.0455 [2.000] 9.9559 [0.000] 10.5608 [0.000] +[kpt 5 5 2] 13.8034 [0.000] 14.0194 [0.000] 16.1583 [0.000] 19.2673 [0.000] 21.6150 [0.000] +[kpt 5 5 3] 23.1189 [0.000] 23.6259 [0.000] 23.6446 [0.000] 24.8072 [0.000] 26.1808 [0.000] +[kpt 5 5 4] 28.4019 [0.000] 28.8827 [0.000] 29.6607 [0.000] 30.6144 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 0/20 scf: 5/20 step time: 0.61 scf time: 7.35 secs RMS[dV]: 5.88e-02 ] + quench: [md: 0/20 scf: 5/20 step time: 0.36 scf time: 5.55 secs RMS[dV]: 5.97e-02 ] -average potential = 3.99e-16 +average potential = -4.93e-17 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -568,83 +568,83 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 6.26979859 eV -@@ EIGENVALUE SUM = -1.182122 Ha +FERMI ENERGY = 6.27159583 eV +@@ EIGENVALUE SUM = -1.187734 Ha @@ ION_ION = -16.954567 Ha -@@ ELECTROSTATIC = -6.774072 Ha -@@ VXC = -9.429750 Ha -@@ EXC = -8.612129 Ha -@@ TOTAL ENERGY = -24.093140 Ha -@@ estimated error = 4.64e-02 Ha -Charge normalization constant: 1.000000 +@@ ELECTROSTATIC = -6.775511 Ha +@@ VXC = -9.429564 Ha +@@ EXC = -8.612439 Ha +@@ TOTAL ENERGY = -24.100687 Ha +@@ estimated error = 4.76e-02 Ha +Charge normalization constant -1.0: 4.218847e-15 Charge density mixing: Pulay - quench: [md: 0/20 scf: 6/20 step time: 0.77 scf time: 8.13 secs RMS[dV]: 3.08e-02 ] + quench: [md: 0/20 scf: 6/20 step time: 0.46 scf time: 6.01 secs RMS[dV]: 3.12e-02 ] -average potential = 2.03e-16 -Davidson converged in 1 steps +average potential = 1.45e-16 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps +Davidson converged in 1 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 6.21070866 eV -@@ EIGENVALUE SUM = -1.230355 Ha +FERMI ENERGY = 6.18779472 eV +@@ EIGENVALUE SUM = -1.257640 Ha @@ ION_ION = -16.954567 Ha -@@ ELECTROSTATIC = -6.724753 Ha -@@ VXC = -9.415835 Ha -@@ EXC = -8.599320 Ha -@@ TOTAL ENERGY = -24.093159 Ha -@@ estimated error = 5.78e-04 Ha -Charge normalization constant: 1.000000 +@@ ELECTROSTATIC = -6.703456 Ha +@@ VXC = -9.408594 Ha +@@ EXC = -8.593680 Ha +@@ TOTAL ENERGY = -24.100749 Ha +@@ estimated error = 5.85e-04 Ha +Charge normalization constant -1.0: 2.220446e-16 Charge density mixing: Pulay - quench: [md: 0/20 scf: 7/20 step time: 0.69 scf time: 8.82 secs RMS[dV]: 3.71e-03 ] + quench: [md: 0/20 scf: 7/20 step time: 0.44 scf time: 6.45 secs RMS[dV]: 3.70e-03 ] -average potential = 1.74e-16 +average potential = -3.02e-17 +Davidson converged in 1 steps +Davidson converged in 1 steps Davidson converged in 3 steps Davidson converged in 1 steps -Davidson incomplete convergence steps = 8 -Davidson converged in 7 steps Davidson converged in 8 steps -Davidson converged in 3 steps +Davidson converged in 1 steps -FERMI ENERGY = 6.22123868 eV -@@ EIGENVALUE SUM = -1.219335 Ha +FERMI ENERGY = 6.21951147 eV +@@ EIGENVALUE SUM = -1.228156 Ha @@ ION_ION = -16.954567 Ha -@@ ELECTROSTATIC = -6.737194 Ha -@@ VXC = -9.420756 Ha -@@ EXC = -8.602824 Ha -@@ TOTAL ENERGY = -24.093165 Ha -@@ estimated error = 7.79e-05 Ha -Charge normalization constant: 1.000000 +@@ ELECTROSTATIC = -6.735246 Ha +@@ VXC = -9.419546 Ha +@@ EXC = -8.602284 Ha +@@ TOTAL ENERGY = -24.100706 Ha +@@ estimated error = 1.64e-04 Ha +Charge normalization constant -1.0: -2.220446e-16 Charge density mixing: Pulay - quench: [md: 0/20 scf: 8/20 step time: 0.94 scf time: 9.76 secs RMS[dV]: 1.86e-03 ] + quench: [md: 0/20 scf: 8/20 step time: 0.44 scf time: 6.90 secs RMS[dV]: 2.43e-03 ] -average potential = 1.66e-16 +average potential = 6.03e-17 Davidson converged in 5 steps Davidson converged in 8 steps -Davidson converged in 7 steps -Davidson converged in 3 steps +Davidson incomplete convergence steps = 8 +Davidson converged in 8 steps Davidson converged in 8 steps Davidson converged in 4 steps -FERMI ENERGY = 6.23121702 eV -@@ EIGENVALUE SUM = -1.210478 Ha +FERMI ENERGY = 6.23374613 eV +@@ EIGENVALUE SUM = -1.215561 Ha @@ ION_ION = -16.954567 Ha -@@ ELECTROSTATIC = -6.746587 Ha -@@ VXC = -9.423761 Ha -@@ EXC = -8.605298 Ha -@@ TOTAL ENERGY = -24.093168 Ha -@@ estimated error = 2.38e-06 Ha -Charge normalization constant: 1.000000 +@@ ELECTROSTATIC = -6.748547 Ha +@@ VXC = -9.423746 Ha +@@ EXC = -8.605782 Ha +@@ TOTAL ENERGY = -24.100711 Ha +@@ estimated error = 4.20e-06 Ha +Charge normalization constant -1.0: 3.330669e-15 Charge density mixing: Pulay - quench: [md: 0/20 scf: 9/20 step time: 1.34 scf time: 11.10 secs RMS[dV]: 3.09e-04 ] + quench: [md: 0/20 scf: 9/20 step time: 0.91 scf time: 7.81 secs RMS[dV]: 3.04e-04 ] -average potential = -1.15e-16 +average potential = -7.95e-17 Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps @@ -652,88 +652,88 @@ Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -FERMI ENERGY = 6.22754491 eV -@@ EIGENVALUE SUM = -1.213735 Ha +FERMI ENERGY = 6.22857007 eV +@@ EIGENVALUE SUM = -1.220088 Ha @@ ION_ION = -16.954567 Ha -@@ ELECTROSTATIC = -6.743168 Ha -@@ VXC = -9.422685 Ha -@@ EXC = -8.604382 Ha -@@ TOTAL ENERGY = -24.093167 Ha -@@ estimated error = 3.24e-06 Ha -Charge normalization constant: 1.000000 +@@ ELECTROSTATIC = -6.743798 Ha +@@ VXC = -9.422259 Ha +@@ EXC = -8.604514 Ha +@@ TOTAL ENERGY = -24.100708 Ha +@@ estimated error = 6.63e-06 Ha +Charge normalization constant -1.0: -3.108624e-15 Charge density mixing: Pulay KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 10 0] -11.4640 [2.000] -11.2644 [2.000] 0.1284 [2.000] 0.8577 [2.000] 0.8889 [2.000] -[kpt 0 10 1] 1.4457 [2.000] 1.9452 [2.000] 1.9671 [2.000] 13.4881 [0.000] 15.2635 [0.000] -[kpt 0 10 2] 15.5474 [0.000] 16.4406 [0.000] 16.6297 [0.000] 17.5230 [0.000] 18.1879 [0.000] -[kpt 0 10 3] 18.2665 [0.000] 22.4783 [0.000] 22.6851 [0.000] 26.5044 [0.000] 27.0499 [0.000] -[kpt 0 10 4] 29.7833 [0.000] 31.3290 [0.000] 31.8793 [0.000] 33.5811 [0.000] +[kpt 0 10 0] -11.4849 [2.000] -11.2853 [2.000] 0.1081 [2.000] 0.8600 [2.000] 0.8913 [2.000] +[kpt 0 10 1] 1.4260 [2.000] 1.9384 [2.000] 1.9603 [2.000] 13.4661 [0.000] 15.2612 [0.000] +[kpt 0 10 2] 15.5450 [0.000] 16.4351 [0.000] 16.6245 [0.000] 17.5036 [0.000] 18.1704 [0.000] +[kpt 0 10 3] 18.2490 [0.000] 22.4810 [0.000] 22.6877 [0.000] 26.5021 [0.000] 27.0382 [0.000] +[kpt 0 10 4] 29.7740 [0.000] 31.3278 [0.000] 31.8796 [0.000] 33.5690 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 10 0] -7.9049 [2.000] -7.7551 [2.000] -5.0477 [2.000] -4.9342 [2.000] -0.4011 [2.000] -[kpt 1 10 1] -0.3437 [2.000] 4.1070 [2.000] 4.9571 [2.000] 9.0863 [0.000] 9.6616 [0.000] -[kpt 1 10 2] 16.1161 [0.000] 16.4314 [0.000] 17.7184 [0.000] 19.5079 [0.000] 20.6067 [0.000] -[kpt 1 10 3] 21.5342 [0.000] 23.9517 [0.000] 24.9621 [0.000] 26.3474 [0.000] 27.7672 [0.000] -[kpt 1 10 4] 29.2790 [0.000] 29.9743 [0.000] 30.4929 [0.000] 31.8593 [0.000] +[kpt 1 10 0] -7.9243 [2.000] -7.7743 [2.000] -5.0465 [2.000] -4.9329 [2.000] -0.4038 [2.000] +[kpt 1 10 1] -0.3464 [2.000] 4.0902 [2.000] 4.9425 [2.000] 9.0832 [0.000] 9.6600 [0.000] +[kpt 1 10 2] 16.1031 [0.000] 16.4182 [0.000] 17.6991 [0.000] 19.4997 [0.000] 20.6022 [0.000] +[kpt 1 10 3] 21.5295 [0.000] 23.9452 [0.000] 24.9538 [0.000] 26.3421 [0.000] 27.7675 [0.000] +[kpt 1 10 4] 29.2816 [0.000] 29.9713 [0.000] 30.4935 [0.000] 31.8581 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 10 0] -10.0023 [2.000] -9.8214 [2.000] -1.9698 [2.000] -1.8910 [2.000] 0.4059 [2.000] -[kpt 2 10 1] 0.4541 [2.000] 1.8556 [2.000] 3.0599 [2.000] 12.1349 [0.000] 12.6177 [0.000] -[kpt 2 10 2] 15.2181 [0.000] 16.4900 [0.000] 16.8061 [0.000] 18.6456 [0.000] 20.4075 [0.000] -[kpt 2 10 3] 20.8516 [0.000] 23.1307 [0.000] 24.6678 [0.000] 25.6096 [0.000] 26.3658 [0.000] -[kpt 2 10 4] 29.0871 [0.000] 29.6301 [0.000] 30.6833 [0.000] 32.7621 [0.000] +[kpt 2 10 0] -10.0229 [2.000] -9.8420 [2.000] -1.9699 [2.000] -1.8913 [2.000] 0.3935 [2.000] +[kpt 2 10 1] 0.4416 [2.000] 1.8357 [2.000] 3.0408 [2.000] 12.1299 [0.000] 12.6119 [0.000] +[kpt 2 10 2] 15.1967 [0.000] 16.4863 [0.000] 16.8025 [0.000] 18.6260 [0.000] 20.4098 [0.000] +[kpt 2 10 3] 20.8540 [0.000] 23.1184 [0.000] 24.6582 [0.000] 25.6006 [0.000] 26.3574 [0.000] +[kpt 2 10 4] 29.0815 [0.000] 29.6211 [0.000] 30.6675 [0.000] 32.7550 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 10 0] -12.2058 [2.000] -11.9967 [2.000] -0.7651 [2.000] 0.5969 [2.000] 2.7061 [2.000] -[kpt 3 10 1] 2.7401 [2.000] 3.3696 [2.000] 3.3943 [2.000] 12.6054 [0.000] 15.6435 [0.000] -[kpt 3 10 2] 15.7596 [0.000] 16.7850 [0.000] 17.1198 [0.000] 17.1562 [0.000] 17.3605 [0.000] -[kpt 3 10 3] 17.5804 [0.000] 20.5569 [0.000] 20.7399 [0.000] 27.2574 [0.000] 30.0372 [0.000] -[kpt 3 10 4] 30.7053 [0.000] 31.1828 [0.000] 32.2813 [0.000] 33.0183 [0.000] +[kpt 3 10 0] -12.2269 [2.000] -12.0177 [2.000] -0.7858 [2.000] 0.5768 [2.000] 2.6913 [2.000] +[kpt 3 10 1] 2.7253 [2.000] 3.3729 [2.000] 3.3976 [2.000] 12.5828 [0.000] 15.6375 [0.000] +[kpt 3 10 2] 15.7536 [0.000] 16.7641 [0.000] 17.1246 [0.000] 17.1610 [0.000] 17.3526 [0.000] +[kpt 3 10 3] 17.5732 [0.000] 20.5485 [0.000] 20.7314 [0.000] 27.2372 [0.000] 30.0212 [0.000] +[kpt 3 10 4] 30.6965 [0.000] 31.1739 [0.000] 32.2819 [0.000] 33.0023 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 10 0] -6.3436 [2.000] -6.2703 [2.000] -5.4424 [2.000] -5.4086 [2.000] -2.7156 [2.000] -[kpt 4 10 1] -2.6413 [2.000] 5.7480 [2.000] 6.2275 [2.000] 8.0684 [0.000] 8.1614 [0.000] -[kpt 4 10 2] 17.9023 [0.000] 18.0302 [0.000] 19.2028 [0.000] 19.9742 [0.000] 20.0866 [0.000] -[kpt 4 10 3] 20.6918 [0.000] 23.0141 [0.000] 23.9435 [0.000] 25.9497 [0.000] 26.2756 [0.000] -[kpt 4 10 4] 27.9106 [0.000] 28.5612 [0.000] 30.1643 [0.000] 31.4116 [0.000] +[kpt 4 10 0] -6.3416 [2.000] -6.2684 [2.000] -5.4442 [2.000] -5.4106 [2.000] -2.7290 [2.000] +[kpt 4 10 1] -2.6549 [2.000] 5.7490 [2.000] 6.2286 [2.000] 8.0595 [0.000] 8.1545 [0.000] +[kpt 4 10 2] 17.8950 [0.000] 18.0232 [0.000] 19.2107 [0.000] 19.9896 [0.000] 20.0856 [0.000] +[kpt 4 10 3] 20.6872 [0.000] 23.0050 [0.000] 23.9324 [0.000] 25.9374 [0.000] 26.2694 [0.000] +[kpt 4 10 4] 27.8995 [0.000] 28.5493 [0.000] 30.1597 [0.000] 31.4077 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 10 0] -9.2836 [2.000] -9.1122 [2.000] -3.6609 [2.000] -3.5546 [2.000] 1.0112 [2.000] -[kpt 5 10 1] 1.0490 [2.000] 2.6498 [2.000] 3.7569 [2.000] 10.6325 [0.000] 11.3393 [0.000] -[kpt 5 10 2] 14.7576 [0.000] 14.9982 [0.000] 16.2184 [0.000] 19.5219 [0.000] 21.9881 [0.000] -[kpt 5 10 3] 23.5095 [0.000] 24.9707 [0.000] 24.9937 [0.000] 25.7614 [0.000] 26.8246 [0.000] -[kpt 5 10 4] 28.2874 [0.000] 29.5239 [0.000] 30.0909 [0.000] 30.7629 [0.000] +[kpt 5 10 0] -9.3044 [2.000] -9.1329 [2.000] -3.6797 [2.000] -3.5733 [2.000] 1.0144 [2.000] +[kpt 5 10 1] 1.0523 [2.000] 2.6294 [2.000] 3.7370 [2.000] 10.6171 [0.000] 11.3252 [0.000] +[kpt 5 10 2] 14.7584 [0.000] 14.9985 [0.000] 16.1977 [0.000] 19.5046 [0.000] 21.9710 [0.000] +[kpt 5 10 3] 23.4964 [0.000] 24.9768 [0.000] 24.9999 [0.000] 25.7519 [0.000] 26.8125 [0.000] +[kpt 5 10 4] 28.2887 [0.000] 29.5105 [0.000] 30.0760 [0.000] 30.7638 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 0/20 scf: 10/20 step time: 0.59 scf time: 11.69 secs RMS[dV]: 2.75e-04 ] + quench: [md: 0/20 scf: 10/20 step time: 0.34 scf time: 8.14 secs RMS[dV]: 4.29e-04 ] -average potential = 1.73e-16 +average potential = 3.84e-17 Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps @@ -741,149 +741,301 @@ Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -FERMI ENERGY = 6.22747723 eV -@@ EIGENVALUE SUM = -1.213853 Ha +FERMI ENERGY = 6.22825255 eV +@@ EIGENVALUE SUM = -1.220394 Ha @@ ION_ION = -16.954567 Ha -@@ ELECTROSTATIC = -6.743072 Ha -@@ VXC = -9.422668 Ha -@@ EXC = -8.604344 Ha -@@ TOTAL ENERGY = -24.093167 Ha -@@ estimated error = 5.75e-07 Ha -Charge normalization constant: 1.000000 +@@ ELECTROSTATIC = -6.743498 Ha +@@ VXC = -9.422167 Ha +@@ EXC = -8.604417 Ha +@@ TOTAL ENERGY = -24.100708 Ha +@@ estimated error = 1.20e-06 Ha +Charge normalization constant -1.0: 1.332268e-15 Charge density mixing: Pulay - quench: [md: 0/20 scf: 11/20 step time: 0.61 scf time: 12.30 secs RMS[dV]: 1.48e-04 ] + quench: [md: 0/20 scf: 11/20 step time: 0.36 scf time: 8.50 secs RMS[dV]: 2.14e-04 ] -average potential = -1.78e-17 -Davidson converged in 2 steps +average potential = -6.30e-17 Davidson converged in 1 steps Davidson converged in 2 steps +Davidson converged in 2 steps Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 2 steps -FERMI ENERGY = 6.22667216 eV -@@ EIGENVALUE SUM = -1.214717 Ha +FERMI ENERGY = 6.22649207 eV +@@ EIGENVALUE SUM = -1.222049 Ha +@@ ION_ION = -16.954567 Ha +@@ ELECTROSTATIC = -6.741811 Ha +@@ VXC = -9.421643 Ha +@@ EXC = -8.603925 Ha +@@ TOTAL ENERGY = -24.100708 Ha +@@ estimated error = 7.66e-07 Ha +Charge normalization constant -1.0: -3.552714e-15 +Charge density mixing: Pulay + quench: [md: 0/20 scf: 12/20 step time: 0.35 scf time: 8.86 secs RMS[dV]: 2.19e-04 ] + + +average potential = -1.01e-16 +Davidson converged in 4 steps +Davidson converged in 4 steps +Davidson converged in 4 steps +Davidson converged in 3 steps +Davidson converged in 4 steps +Davidson converged in 4 steps + +FERMI ENERGY = 6.22634037 eV +@@ EIGENVALUE SUM = -1.222197 Ha +@@ ION_ION = -16.954567 Ha +@@ ELECTROSTATIC = -6.741663 Ha +@@ VXC = -9.421599 Ha +@@ EXC = -8.603880 Ha +@@ TOTAL ENERGY = -24.100708 Ha +@@ estimated error = 3.88e-09 Ha +Charge normalization constant -1.0: 2.442491e-15 +Charge density mixing: Pulay + quench: [md: 0/20 scf: 13/20 step time: 0.69 scf time: 9.55 secs RMS[dV]: 3.24e-05 ] + + +average potential = 5.21e-17 +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps + +FERMI ENERGY = 6.22635463 eV +@@ EIGENVALUE SUM = -1.222178 Ha @@ ION_ION = -16.954567 Ha -@@ ELECTROSTATIC = -6.742207 Ha -@@ VXC = -9.422407 Ha -@@ EXC = -8.604083 Ha -@@ TOTAL ENERGY = -24.093167 Ha -@@ estimated error = 3.24e-07 Ha -Charge normalization constant: 1.000000 +@@ ELECTROSTATIC = -6.741681 Ha +@@ VXC = -9.421604 Ha +@@ EXC = -8.603885 Ha +@@ TOTAL ENERGY = -24.100708 Ha +@@ estimated error = 3.39e-09 Ha +Charge normalization constant -1.0: -2.220446e-16 Charge density mixing: Pulay - quench: [md: 0/20 scf: 12/20 step time: 0.65 scf time: 12.95 secs RMS[dV]: 1.82e-04 ] + quench: [md: 0/20 scf: 14/20 step time: 0.46 scf time: 10.01 secs RMS[dV]: 1.26e-05 ] + + +average potential = -1.04e-16 +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps + +FERMI ENERGY = 6.22638276 eV +@@ EIGENVALUE SUM = -1.222159 Ha +@@ ION_ION = -16.954567 Ha +@@ ELECTROSTATIC = -6.741701 Ha +@@ VXC = -9.421611 Ha +@@ EXC = -8.603893 Ha +@@ TOTAL ENERGY = -24.100708 Ha +@@ estimated error = 1.76e-09 Ha +Charge normalization constant -1.0: 2.220446e-16 +Charge density mixing: Pulay + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 + +[kpt 0 15 0] -11.4881 [2.000] -11.2886 [2.000] 0.1072 [2.000] 0.8553 [2.000] 0.8865 [2.000] +[kpt 0 15 1] 1.4242 [2.000] 1.9336 [2.000] 1.9554 [2.000] 13.4689 [0.000] 15.2584 [0.000] +[kpt 0 15 2] 15.5421 [0.000] 16.4321 [0.000] 16.6215 [0.000] 17.5059 [0.000] 18.1661 [0.000] +[kpt 0 15 3] 18.2447 [0.000] 22.4769 [0.000] 22.6834 [0.000] 26.5052 [0.000] 27.0401 [0.000] +[kpt 0 15 4] 29.7744 [0.000] 31.3290 [0.000] 31.8806 [0.000] 33.5697 [0.000] - Convergence criterion reached: Energy variation (5.52e-10) is lower than threshold (1.00e-09) + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 + +[kpt 1 15 0] -7.9279 [2.000] -7.7781 [2.000] -5.0503 [2.000] -4.9368 [2.000] -0.4083 [2.000] +[kpt 1 15 1] -0.3510 [2.000] 4.0885 [2.000] 4.9403 [2.000] 9.0816 [0.000] 9.6578 [0.000] +[kpt 1 15 2] 16.1007 [0.000] 16.4155 [0.000] 17.7019 [0.000] 19.5022 [0.000] 20.6045 [0.000] +[kpt 1 15 3] 21.5322 [0.000] 23.9427 [0.000] 24.9521 [0.000] 26.3395 [0.000] 27.7665 [0.000] +[kpt 1 15 4] 29.2779 [0.000] 29.9702 [0.000] 30.4901 [0.000] 31.8577 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 + +[kpt 2 15 0] -10.0263 [2.000] -9.8456 [2.000] -1.9742 [2.000] -1.8957 [2.000] 0.3889 [2.000] +[kpt 2 15 1] 0.4370 [2.000] 1.8346 [2.000] 3.0388 [2.000] 12.1276 [0.000] 12.6093 [0.000] +[kpt 2 15 2] 15.1991 [0.000] 16.4838 [0.000] 16.8001 [0.000] 18.6286 [0.000] 20.4066 [0.000] +[kpt 2 15 3] 20.8500 [0.000] 23.1212 [0.000] 24.6582 [0.000] 25.5980 [0.000] 26.3532 [0.000] +[kpt 2 15 4] 29.0821 [0.000] 29.6204 [0.000] 30.6685 [0.000] 32.7545 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 + +[kpt 3 15 0] -12.2300 [2.000] -12.0210 [2.000] -0.7866 [2.000] 0.5751 [2.000] 2.6864 [2.000] +[kpt 3 15 1] 2.7204 [2.000] 3.3678 [2.000] 3.3925 [2.000] 12.5857 [0.000] 15.6338 [0.000] +[kpt 3 15 2] 15.7499 [0.000] 16.7664 [0.000] 17.1200 [0.000] 17.1564 [0.000] 17.3495 [0.000] +[kpt 3 15 3] 17.5699 [0.000] 20.5448 [0.000] 20.7276 [0.000] 27.2381 [0.000] 30.0247 [0.000] +[kpt 3 15 4] 30.6982 [0.000] 31.1765 [0.000] 32.2821 [0.000] 33.0034 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 + +[kpt 4 15 0] -6.3457 [2.000] -6.2724 [2.000] -5.4480 [2.000] -5.4145 [2.000] -2.7328 [2.000] +[kpt 4 15 1] -2.6588 [2.000] 5.7470 [2.000] 6.2264 [2.000] 8.0572 [0.000] 8.1524 [0.000] +[kpt 4 15 2] 17.8984 [0.000] 18.0260 [0.000] 19.2086 [0.000] 19.9868 [0.000] 20.0868 [0.000] +[kpt 4 15 3] 20.6899 [0.000] 23.0021 [0.000] 23.9307 [0.000] 25.9363 [0.000] 26.2690 [0.000] +[kpt 4 15 4] 27.8996 [0.000] 28.5488 [0.000] 30.1598 [0.000] 31.4060 [0.000] + + + + +KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 + +[kpt 5 15 0] -9.3079 [2.000] -9.1365 [2.000] -3.6837 [2.000] -3.5774 [2.000] 1.0095 [2.000] +[kpt 5 15 1] 1.0474 [2.000] 2.6281 [2.000] 3.7349 [2.000] 10.6155 [0.000] 11.3229 [0.000] +[kpt 5 15 2] 14.7562 [0.000] 14.9960 [0.000] 16.2006 [0.000] 19.5069 [0.000] 21.9721 [0.000] +[kpt 5 15 3] 23.4985 [0.000] 24.9715 [0.000] 24.9945 [0.000] 25.7495 [0.000] 26.8123 [0.000] +[kpt 5 15 4] 28.2892 [0.000] 29.5080 [0.000] 30.0764 [0.000] 30.7636 [0.000] + + + +Total charge in supercell = 16.00000000 + quench: [md: 0/20 scf: 15/20 step time: 0.41 scf time: 10.42 secs RMS[dV]: 7.70e-06 ] + + +average potential = -1.34e-16 +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps + +FERMI ENERGY = 6.22639255 eV +@@ EIGENVALUE SUM = -1.222152 Ha +@@ ION_ION = -16.954567 Ha +@@ ELECTROSTATIC = -6.741708 Ha +@@ VXC = -9.421613 Ha +@@ EXC = -8.603895 Ha +@@ TOTAL ENERGY = -24.100708 Ha +@@ estimated error = 1.12e-09 Ha +Charge normalization constant -1.0: 2.220446e-16 +Charge density mixing: Pulay + quench: [md: 0/20 scf: 16/20 step time: 0.43 scf time: 10.85 secs RMS[dV]: 6.04e-06 ] + + + + Convergence criterion reached: Energy variation (8.89e-10) is lower than threshold (1.00e-09) potential convergence has been achieved. stopping ... -[ 0 13 13 14 ] Quench.cpp: final total energy = -24.09316722 Ha +[ 0 17 17 12 ] Quench.cpp: final total energy = -24.10070824 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 13 0] -11.4654 [2.000] -11.2660 [2.000] 0.1284 [2.000] 0.8553 [2.000] 0.8865 [2.000] -[kpt 0 13 1] 1.4451 [2.000] 1.9427 [2.000] 1.9646 [2.000] 13.4903 [0.000] 15.2622 [0.000] -[kpt 0 13 2] 15.5461 [0.000] 16.4394 [0.000] 16.6285 [0.000] 17.5251 [0.000] 18.1857 [0.000] -[kpt 0 13 3] 18.2642 [0.000] 22.4762 [0.000] 22.6830 [0.000] 26.5068 [0.000] 27.0520 [0.000] -[kpt 0 13 4] 29.7841 [0.000] 31.3304 [0.000] 31.8809 [0.000] 33.5818 [0.000] +[kpt 0 17 0] -11.4881 [2.000] -11.2886 [2.000] 0.1072 [2.000] 0.8553 [2.000] 0.8865 [2.000] +[kpt 0 17 1] 1.4242 [2.000] 1.9336 [2.000] 1.9555 [2.000] 13.4689 [0.000] 15.2584 [0.000] +[kpt 0 17 2] 15.5421 [0.000] 16.4321 [0.000] 16.6215 [0.000] 17.5059 [0.000] 18.1661 [0.000] +[kpt 0 17 3] 18.2447 [0.000] 22.4769 [0.000] 22.6834 [0.000] 26.5052 [0.000] 27.0401 [0.000] +[kpt 0 17 4] 29.7744 [0.000] 31.3289 [0.000] 31.8805 [0.000] 33.5697 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 13 0] -7.9067 [2.000] -7.7569 [2.000] -5.0495 [2.000] -4.9361 [2.000] -0.4034 [2.000] -[kpt 1 13 1] -0.3460 [2.000] 4.1064 [2.000] 4.9562 [2.000] 9.0858 [0.000] 9.6608 [0.000] -[kpt 1 13 2] 16.1154 [0.000] 16.4304 [0.000] 17.7208 [0.000] 19.5102 [0.000] 20.6089 [0.000] -[kpt 1 13 3] 21.5368 [0.000] 23.9507 [0.000] 24.9616 [0.000] 26.3462 [0.000] 27.7671 [0.000] -[kpt 1 13 4] 29.2772 [0.000] 29.9740 [0.000] 30.4916 [0.000] 31.8600 [0.000] +[kpt 1 17 0] -7.9279 [2.000] -7.7781 [2.000] -5.0503 [2.000] -4.9368 [2.000] -0.4083 [2.000] +[kpt 1 17 1] -0.3510 [2.000] 4.0886 [2.000] 4.9403 [2.000] 9.0817 [0.000] 9.6578 [0.000] +[kpt 1 17 2] 16.1007 [0.000] 16.4155 [0.000] 17.7019 [0.000] 19.5022 [0.000] 20.6045 [0.000] +[kpt 1 17 3] 21.5322 [0.000] 23.9427 [0.000] 24.9521 [0.000] 26.3395 [0.000] 27.7665 [0.000] +[kpt 1 17 4] 29.2779 [0.000] 29.9702 [0.000] 30.4901 [0.000] 31.8577 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 13 0] -10.0038 [2.000] -9.8231 [2.000] -1.9719 [2.000] -1.8932 [2.000] 0.4036 [2.000] -[kpt 2 13 1] 0.4518 [2.000] 1.8554 [2.000] 3.0591 [2.000] 12.1340 [0.000] 12.6165 [0.000] -[kpt 2 13 2] 15.2201 [0.000] 16.4892 [0.000] 16.8054 [0.000] 18.6478 [0.000] 20.4061 [0.000] -[kpt 2 13 3] 20.8497 [0.000] 23.1334 [0.000] 24.6686 [0.000] 25.6085 [0.000] 26.3641 [0.000] -[kpt 2 13 4] 29.0879 [0.000] 29.6302 [0.000] 30.6840 [0.000] 32.7628 [0.000] +[kpt 2 17 0] -10.0263 [2.000] -9.8455 [2.000] -1.9742 [2.000] -1.8957 [2.000] 0.3889 [2.000] +[kpt 2 17 1] 0.4370 [2.000] 1.8346 [2.000] 3.0388 [2.000] 12.1276 [0.000] 12.6093 [0.000] +[kpt 2 17 2] 15.1991 [0.000] 16.4838 [0.000] 16.8001 [0.000] 18.6286 [0.000] 20.4067 [0.000] +[kpt 2 17 3] 20.8500 [0.000] 23.1212 [0.000] 24.6582 [0.000] 25.5980 [0.000] 26.3532 [0.000] +[kpt 2 17 4] 29.0821 [0.000] 29.6204 [0.000] 30.6685 [0.000] 32.7544 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 13 0] -12.2072 [2.000] -11.9981 [2.000] -0.7651 [2.000] 0.5964 [2.000] 2.7036 [2.000] -[kpt 3 13 1] 2.7375 [2.000] 3.3670 [2.000] 3.3917 [2.000] 12.6076 [0.000] 15.6418 [0.000] -[kpt 3 13 2] 15.7578 [0.000] 16.7870 [0.000] 17.1174 [0.000] 17.1537 [0.000] 17.3591 [0.000] -[kpt 3 13 3] 17.5790 [0.000] 20.5551 [0.000] 20.7381 [0.000] 27.2586 [0.000] 30.0404 [0.000] -[kpt 3 13 4] 30.7080 [0.000] 31.1856 [0.000] 32.2812 [0.000] 33.0194 [0.000] +[kpt 3 17 0] -12.2300 [2.000] -12.0210 [2.000] -0.7866 [2.000] 0.5751 [2.000] 2.6864 [2.000] +[kpt 3 17 1] 2.7204 [2.000] 3.3678 [2.000] 3.3925 [2.000] 12.5857 [0.000] 15.6338 [0.000] +[kpt 3 17 2] 15.7499 [0.000] 16.7664 [0.000] 17.1200 [0.000] 17.1564 [0.000] 17.3495 [0.000] +[kpt 3 17 3] 17.5699 [0.000] 20.5448 [0.000] 20.7276 [0.000] 27.2381 [0.000] 30.0247 [0.000] +[kpt 3 17 4] 30.6982 [0.000] 31.1765 [0.000] 32.2820 [0.000] 33.0033 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 13 0] -6.3456 [2.000] -6.2724 [2.000] -5.4443 [2.000] -5.4105 [2.000] -2.7174 [2.000] -[kpt 4 13 1] -2.6432 [2.000] 5.7471 [2.000] 6.2267 [2.000] 8.0675 [0.000] 8.1604 [0.000] -[kpt 4 13 2] 17.9052 [0.000] 18.0328 [0.000] 19.2020 [0.000] 19.9732 [0.000] 20.0881 [0.000] -[kpt 4 13 3] 20.6943 [0.000] 23.0129 [0.000] 23.9432 [0.000] 25.9495 [0.000] 26.2752 [0.000] -[kpt 4 13 4] 27.9112 [0.000] 28.5618 [0.000] 30.1649 [0.000] 31.4109 [0.000] +[kpt 4 17 0] -6.3457 [2.000] -6.2724 [2.000] -5.4480 [2.000] -5.4145 [2.000] -2.7328 [2.000] +[kpt 4 17 1] -2.6588 [2.000] 5.7470 [2.000] 6.2264 [2.000] 8.0572 [0.000] 8.1524 [0.000] +[kpt 4 17 2] 17.8984 [0.000] 18.0260 [0.000] 19.2086 [0.000] 19.9868 [0.000] 20.0868 [0.000] +[kpt 4 17 3] 20.6899 [0.000] 23.0021 [0.000] 23.9307 [0.000] 25.9363 [0.000] 26.2690 [0.000] +[kpt 4 17 4] 27.8996 [0.000] 28.5488 [0.000] 30.1597 [0.000] 31.4060 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 13 0] -9.2852 [2.000] -9.1138 [2.000] -3.6628 [2.000] -3.5566 [2.000] 1.0086 [2.000] -[kpt 5 13 1] 1.0465 [2.000] 2.6494 [2.000] 3.7560 [2.000] 10.6320 [0.000] 11.3384 [0.000] -[kpt 5 13 2] 14.7569 [0.000] 14.9974 [0.000] 16.2208 [0.000] 19.5241 [0.000] 21.9895 [0.000] -[kpt 5 13 3] 23.5114 [0.000] 24.9678 [0.000] 24.9908 [0.000] 25.7607 [0.000] 26.8254 [0.000] -[kpt 5 13 4] 28.2879 [0.000] 29.5231 [0.000] 30.0919 [0.000] 30.7626 [0.000] +[kpt 5 17 0] -9.3078 [2.000] -9.1365 [2.000] -3.6837 [2.000] -3.5774 [2.000] 1.0096 [2.000] +[kpt 5 17 1] 1.0474 [2.000] 2.6282 [2.000] 3.7350 [2.000] 10.6155 [0.000] 11.3229 [0.000] +[kpt 5 17 2] 14.7562 [0.000] 14.9960 [0.000] 16.2006 [0.000] 19.5069 [0.000] 21.9721 [0.000] +[kpt 5 17 3] 23.4985 [0.000] 24.9715 [0.000] 24.9946 [0.000] 25.7495 [0.000] 26.8123 [0.000] +[kpt 5 17 4] 28.2892 [0.000] 29.5080 [0.000] 30.0764 [0.000] 30.7636 [0.000] Total charge in supercell = 16.00000000 stress Kinetic term in unit of kbar - 13542.495551 0.000000 0.000000 - 0.000000 13542.495551 0.000000 - 0.000000 0.000000 14951.600226 + 13541.130303 0.000000 -0.000000 + 0.000000 13541.130303 -0.000000 + -0.000000 -0.000000 14950.742051 stress Loc term in unit of kbar - -19987.102478 0.000000 0.000000 - 0.000000 -19987.102478 -0.000000 - 0.000000 -0.000000 24126.943691 + -19987.017264 0.000000 -0.000000 + 0.000000 -19987.017264 -0.000000 + -0.000000 -0.000000 24127.331653 stress Nonlocal term in unit of kbar - -1379.463284 0.000000 -0.000000 - 0.000000 -1379.463284 -0.000000 - 0.000000 0.000000 -1161.920216 + -1378.823254 0.000000 -0.000000 + -0.000000 -1378.823254 -0.000000 + 0.000000 0.000000 -1161.027924 stress Hartree term in unit of kbar - 7381.983111 -0.000000 0.000000 - -0.000000 7381.983111 0.000000 - 0.000000 -0.000000 -6360.467462 + 7381.654679 -0.000000 0.000000 + -0.000000 7381.654679 0.000000 + -0.000000 0.000000 -6360.442942 stress XC term in unit of kbar - -1019.955148 0.000000 0.000000 - 0.000000 -1019.955148 0.000000 - 0.000000 0.000000 -1019.955148 + -1019.200154 0.000000 0.000000 + 0.000000 -1019.200154 0.000000 + 0.000000 0.000000 -1019.200154 stress XC gradcorr in unit of kbar - -58.322596 -0.010914 -0.014704 - -0.010914 -58.360419 -0.025445 - -0.014704 -0.025445 -177.195414 + -58.302261 -0.010913 -0.014704 + -0.010913 -58.340079 -0.025446 + -0.014704 -0.025446 -177.188285 stress XC Nlcc in unit of kbar - -2032.817624 -0.011816 -0.010734 - -0.011816 -2032.847282 -0.018609 - -0.010734 -0.018609 -1984.136894 + -2032.737714 -0.006928 -0.010721 + -0.006928 -2032.761701 -0.018586 + -0.010721 -0.018586 -1984.022881 stress Ewald term in unit of kbar 3605.996899 0.000000 0.000000 @@ -891,15 +1043,21 @@ Total charge in supercell = 16.00000000 0.000000 0.000000 -28344.045110 stress total in unit of kbar - 52.780689 0.000000 0.000000 - -0.000000 52.780689 0.000000 - 0.000000 -0.000000 30.823674 - volume and energy per atom = 8.74472268 -163.90210925 eV + 52.670331 0.000000 0.000000 + 0.000000 52.670331 0.000000 + -0.000000 -0.000000 32.146409 + volume and energy per atom = 8.74472268 -163.95340963 eV + + Vdd took 0.000079 seconds + + write_data: Opening output file 'Waves/wave.out.restart' failed + Trying to create subdirectory in case it does not exist + + Creating directory Waves successfully - Vdd took 0.000105 seconds WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.9 Mb -WriteData: writing took 0.0 seconds, writing speed 70.310 Mbps +WriteData: total size of each of the 16 files = 2.9 Mb +WriteData: writing took 0.0 seconds, writing speed 69.042 Mbps WriteRestart: writing took 0.0 seconds @@ -908,10 +1066,10 @@ WriteRestart: writing took 0.0 seconds Charge analysis using: Voronoi Deformation Density @ION Ion Species X Y Z Charge FX FY FZ Movable -@ION 1 C 0.3867642 0.6698952 3.1634215 -0.007 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 2 C 0.3867642 3.3494759 3.1634215 0.008 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 3 C 0.3867642 0.6698952 9.4902644 -0.009 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 4 C 2.7073492 2.0096856 9.4902644 0.007 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 1 C 0.3867642 0.6698952 3.1634215 -0.004 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 2 C 0.3867642 3.3494759 3.1634215 0.005 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 3 C 0.3867642 0.6698952 9.4902644 -0.012 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 4 C 2.7073492 2.0096856 9.4902644 0.010 0.0000000 0.0000000 0.0000000 1 1 1 mean FX = 0.00000000 Ha/a0 mean FY = 0.00000000 Ha/a0 @@ -922,27 +1080,27 @@ WriteRestart: writing took 0.0 seconds max FZ = 0.00000000 Ha/a0 (ion 1) max F[x,y,z] = 0.00000000 Ha/a0 max |F| = 0.00000000 Ha/a0 (ion 1) -[ 0 13 13 15 ] write_force.cpp: tolerance = 0.00250000 Ha/a0 +[ 0 17 17 12 ] write_force.cpp: tolerance = 0.00250000 Ha/a0 cell forces (Ha/bohr) - 0.0091242 0.0000000 0.0000000 - -0.0045621 0.0079017 0.0000000 - 0.0000000 -0.0000000 0.0019544 + 0.0091051 0.0000000 0.0000000 + -0.0045525 0.0078852 0.0000000 + -0.0000000 -0.0000000 0.0020383 WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.9 Mb -WriteData: writing took 0.0 seconds, writing speed 71.517 Mbps -WriteRestart: writing took 0.1 seconds +WriteData: total size of each of the 16 files = 2.9 Mb +WriteData: writing took 0.0 seconds, writing speed 69.633 Mbps +WriteRestart: writing took 0.0 seconds relax: ---------- [rlx: 1/20] ---------- -bfgs: New volume = 241.561720 +bfgs: New volume = 241.606756 - lattice a0: 4.68280082 0.00000000 0.00000000 - lattice a1: -2.34140041 4.05542447 0.00000000 - lattice a2: 0.00000000 0.00000000 12.71997068 + lattice a0: 4.68271377 0.00000000 0.00000000 + lattice a1: -2.34135689 4.05534909 0.00000000 + lattice a2: 0.00000000 0.00000000 12.72281515 bfgs: energy error = 0.000000e+00 bfgs: gradient error = 0.000000e+00 - bfgs: cell grad error = 3.587959e-04 + bfgs: cell grad error = 3.580457e-04 Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps @@ -950,282 +1108,261 @@ Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -FERMI ENERGY = 6.07070482 eV -@@ EIGENVALUE SUM = -1.233036 Ha -@@ ION_ION = -16.887195 Ha -@@ ELECTROSTATIC = -6.784881 Ha -@@ VXC = -9.395513 Ha -@@ EXC = -8.583750 Ha -@@ TOTAL ENERGY = -24.093349 Ha +FERMI ENERGY = 6.07780666 eV +@@ EIGENVALUE SUM = -1.238909 Ha +@@ ION_ION = -16.882070 Ha +@@ ELECTROSTATIC = -6.791104 Ha +@@ VXC = -9.397167 Ha +@@ EXC = -8.585615 Ha +@@ TOTAL ENERGY = -24.100530 Ha @@ estimated error = **************** -Charge normalization constant: 1.000000 +Charge normalization constant -1.0: -5.995204e-15 Charge density mixing: Pulay KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 0 0] -11.3992 [2.000] -11.2014 [2.000] 0.0924 [2.000] 0.7714 [2.000] 0.8030 [2.000] -[kpt 0 0 1] 1.4028 [2.000] 1.8876 [2.000] 1.9097 [2.000] 13.2622 [0.000] 14.8939 [0.000] -[kpt 0 0 2] 15.1755 [0.000] 16.1175 [0.000] 16.2912 [0.000] 17.2393 [0.000] 17.7181 [0.000] -[kpt 0 0 3] 17.7987 [0.000] 21.8736 [0.000] 22.0631 [0.000] 26.0637 [0.000] 26.6477 [0.000] -[kpt 0 0 4] 29.3093 [0.000] 30.7696 [0.000] 31.2930 [0.000] 33.0039 [0.000] +[kpt 0 0 0] -11.4231 [2.000] -11.2258 [2.000] 0.0721 [2.000] 0.7908 [2.000] 0.8226 [2.000] +[kpt 0 0 1] 1.3810 [2.000] 1.8609 [2.000] 1.8841 [2.000] 13.2389 [0.000] 14.8946 [0.000] +[kpt 0 0 2] 15.1752 [0.000] 16.1007 [0.000] 16.2778 [0.000] 17.2161 [0.000] 17.6910 [0.000] +[kpt 0 0 3] 17.7724 [0.000] 21.8957 [0.000] 22.0854 [0.000] 26.0574 [0.000] 26.6293 [0.000] +[kpt 0 0 4] 29.3018 [0.000] 30.7682 [0.000] 31.2962 [0.000] 33.0045 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 0 0] -7.8994 [2.000] -7.7513 [2.000] -5.0490 [2.000] -4.9370 [2.000] -0.4214 [2.000] -[kpt 1 0 1] -0.3638 [2.000] 3.9880 [2.000] 4.8317 [2.000] 8.8737 [0.000] 9.4397 [0.000] -[kpt 1 0 2] 15.7000 [0.000] 16.0098 [0.000] 17.4061 [0.000] 19.1647 [0.000] 20.2475 [0.000] -[kpt 1 0 3] 21.1724 [0.000] 23.4710 [0.000] 24.4728 [0.000] 25.8046 [0.000] 27.2614 [0.000] -[kpt 1 0 4] 28.6589 [0.000] 29.3864 [0.000] 29.8740 [0.000] 31.3011 [0.000] +[kpt 1 0 0] -7.9073 [2.000] -7.7577 [2.000] -5.1077 [2.000] -4.9932 [2.000] -0.3789 [2.000] +[kpt 1 0 1] -0.3209 [2.000] 3.9831 [2.000] 4.8326 [2.000] 8.8435 [0.000] 9.4162 [0.000] +[kpt 1 0 2] 15.7380 [0.000] 16.0490 [0.000] 17.3866 [0.000] 19.1508 [0.000] 20.2409 [0.000] +[kpt 1 0 3] 21.1668 [0.000] 23.4254 [0.000] 24.4435 [0.000] 25.7817 [0.000] 27.2634 [0.000] +[kpt 1 0 4] 28.6582 [0.000] 29.3779 [0.000] 29.8557 [0.000] 31.2988 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 0 0] -9.9590 [2.000] -9.7796 [2.000] -2.0223 [2.000] -1.9439 [2.000] 0.3742 [2.000] -[kpt 2 0 1] 0.4223 [2.000] 1.7845 [2.000] 2.9815 [2.000] 11.8453 [0.000] 12.3219 [0.000] -[kpt 2 0 2] 14.9607 [0.000] 16.0939 [0.000] 16.3997 [0.000] 18.3334 [0.000] 19.9239 [0.000] -[kpt 2 0 3] 20.3524 [0.000] 22.7441 [0.000] 24.2232 [0.000] 25.0960 [0.000] 25.8024 [0.000] -[kpt 2 0 4] 28.5339 [0.000] 29.0941 [0.000] 30.1321 [0.000] 32.1981 [0.000] +[kpt 2 0 0] -9.9810 [2.000] -9.8018 [2.000] -2.1067 [2.000] -2.0305 [2.000] 0.4485 [2.000] +[kpt 2 0 1] 0.4951 [2.000] 1.7710 [2.000] 2.9693 [2.000] 11.8161 [0.000] 12.2916 [0.000] +[kpt 2 0 2] 14.9500 [0.000] 16.1418 [0.000] 16.4391 [0.000] 18.3264 [0.000] 19.9477 [0.000] +[kpt 2 0 3] 20.3808 [0.000] 22.7435 [0.000] 24.1928 [0.000] 25.0425 [0.000] 25.7331 [0.000] +[kpt 2 0 4] 28.5047 [0.000] 29.0466 [0.000] 30.1177 [0.000] 32.1864 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 0 0] -12.1304 [2.000] -11.9233 [2.000] -0.7832 [2.000] 0.5721 [2.000] 2.6091 [2.000] -[kpt 3 0 1] 2.6434 [2.000] 3.2810 [2.000] 3.3059 [2.000] 12.3942 [0.000] 15.3223 [0.000] -[kpt 3 0 2] 15.4326 [0.000] 16.5208 [0.000] 16.7804 [0.000] 16.8169 [0.000] 16.9340 [0.000] -[kpt 3 0 3] 17.1519 [0.000] 19.8503 [0.000] 20.0249 [0.000] 26.8828 [0.000] 29.5390 [0.000] -[kpt 3 0 4] 30.1851 [0.000] 30.6600 [0.000] 31.7135 [0.000] 32.4680 [0.000] +[kpt 3 0 0] -12.1541 [2.000] -11.9475 [2.000] -0.8032 [2.000] 0.5506 [2.000] 2.5583 [2.000] +[kpt 3 0 1] 2.5916 [2.000] 3.3192 [2.000] 3.3433 [2.000] 12.3722 [0.000] 15.3314 [0.000] +[kpt 3 0 2] 15.4404 [0.000] 16.4968 [0.000] 16.7732 [0.000] 16.8095 [0.000] 16.9232 [0.000] +[kpt 3 0 3] 17.1409 [0.000] 19.8375 [0.000] 20.0111 [0.000] 26.8549 [0.000] 29.5263 [0.000] +[kpt 3 0 4] 30.1764 [0.000] 30.6528 [0.000] 31.7229 [0.000] 32.4462 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 0 0] -6.3808 [2.000] -6.3079 [2.000] -5.4404 [2.000] -5.4090 [2.000] -2.6869 [2.000] -[kpt 4 0 1] -2.6148 [2.000] 5.5931 [2.000] 6.0707 [2.000] 7.8712 [0.000] 7.9676 [0.000] -[kpt 4 0 2] 17.6039 [0.000] 17.7210 [0.000] 18.7784 [0.000] 19.5004 [0.000] 19.7272 [0.000] -[kpt 4 0 3] 20.3469 [0.000] 22.5240 [0.000] 23.4428 [0.000] 25.3790 [0.000] 25.7697 [0.000] -[kpt 4 0 4] 27.4516 [0.000] 28.0596 [0.000] 29.6869 [0.000] 30.8319 [0.000] +[kpt 4 0 0] -6.3635 [2.000] -6.2909 [2.000] -5.4833 [2.000] -5.4514 [2.000] -2.6790 [2.000] +[kpt 4 0 1] -2.6071 [2.000] 5.6012 [2.000] 6.0778 [2.000] 7.8527 [0.000] 7.9505 [0.000] +[kpt 4 0 2] 17.5958 [0.000] 17.7233 [0.000] 18.7967 [0.000] 19.5288 [0.000] 19.7253 [0.000] +[kpt 4 0 3] 20.3435 [0.000] 22.5054 [0.000] 23.4236 [0.000] 25.3651 [0.000] 25.7580 [0.000] +[kpt 4 0 4] 27.4317 [0.000] 28.0470 [0.000] 29.6795 [0.000] 30.8347 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 0 0] -9.2521 [2.000] -9.0820 [2.000] -3.6843 [2.000] -3.5783 [2.000] 0.9739 [2.000] -[kpt 5 0 1] 1.0122 [2.000] 2.5619 [2.000] 3.6618 [2.000] 10.3846 [0.000] 11.0813 [0.000] -[kpt 5 0 2] 14.3595 [0.000] 14.6020 [0.000] 15.9288 [0.000] 19.1889 [0.000] 21.5725 [0.000] -[kpt 5 0 3] 23.0787 [0.000] 24.4316 [0.000] 24.4543 [0.000] 25.2014 [0.000] 26.3370 [0.000] -[kpt 5 0 4] 27.7908 [0.000] 28.8870 [0.000] 29.6004 [0.000] 30.2541 [0.000] +[kpt 5 0 0] -9.2744 [2.000] -9.1046 [2.000] -3.7213 [2.000] -3.6155 [2.000] 0.9934 [2.000] +[kpt 5 0 1] 1.0316 [2.000] 2.5447 [2.000] 3.6441 [2.000] 10.3622 [0.000] 11.0589 [0.000] +[kpt 5 0 2] 14.3764 [0.000] 14.6190 [0.000] 15.9064 [0.000] 19.1687 [0.000] 21.5538 [0.000] +[kpt 5 0 3] 23.0651 [0.000] 24.4335 [0.000] 24.4553 [0.000] 25.1867 [0.000] 26.3204 [0.000] +[kpt 5 0 4] 27.7992 [0.000] 28.8560 [0.000] 29.5740 [0.000] 30.2626 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 1/20 scf: 0/20 step time: 0.59 scf time: 0.71 secs RMS[dV]: 7.11e-03 ] + quench: [md: 1/20 scf: 0/20 step time: 0.40 scf time: 0.47 secs RMS[dV]: 8.80e-03 ] -average potential = -2.93e-16 +average potential = 7.40e-17 +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps Davidson converged in 1 steps -Davidson converged in 2 steps Davidson converged in 1 steps Davidson converged in 1 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -FERMI ENERGY = 6.05813287 eV -@@ EIGENVALUE SUM = -1.244244 Ha -@@ ION_ION = -16.887195 Ha -@@ ELECTROSTATIC = -6.772981 Ha -@@ VXC = -9.391716 Ha -@@ EXC = -8.580624 Ha -@@ TOTAL ENERGY = -24.093327 Ha -@@ estimated error = 6.52e-04 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 6.06400506 eV +@@ EIGENVALUE SUM = -1.250601 Ha +@@ ION_ION = -16.882070 Ha +@@ ELECTROSTATIC = -6.778597 Ha +@@ VXC = -9.392927 Ha +@@ EXC = -8.582121 Ha +@@ TOTAL ENERGY = -24.100461 Ha +@@ estimated error = 3.22e-03 Ha +Charge normalization constant -1.0: -1.554312e-15 Charge density mixing: Pulay - quench: [md: 1/20 scf: 1/20 step time: 0.63 scf time: 1.34 secs RMS[dV]: 6.45e-03 ] + quench: [md: 1/20 scf: 1/20 step time: 0.42 scf time: 0.89 secs RMS[dV]: 9.98e-03 ] -average potential = 1.17e-16 +average potential = 1.48e-16 +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps Davidson converged in 1 steps -Davidson converged in 2 steps -Davidson converged in 2 steps Davidson converged in 1 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -FERMI ENERGY = 6.00160314 eV -@@ EIGENVALUE SUM = -1.294473 Ha -@@ ION_ION = -16.887195 Ha -@@ ELECTROSTATIC = -6.719509 Ha -@@ VXC = -9.374591 Ha -@@ EXC = -8.566570 Ha -@@ TOTAL ENERGY = -24.093155 Ha -@@ estimated error = 4.48e-04 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 5.96491954 eV +@@ EIGENVALUE SUM = -1.334610 Ha +@@ ION_ION = -16.882070 Ha +@@ ELECTROSTATIC = -6.689409 Ha +@@ VXC = -9.363390 Ha +@@ EXC = -8.557831 Ha +@@ TOTAL ENERGY = -24.100530 Ha +@@ estimated error = 2.54e-03 Ha +Charge normalization constant -1.0: 4.218847e-15 Charge density mixing: Pulay - quench: [md: 1/20 scf: 2/20 step time: 0.67 scf time: 2.01 secs RMS[dV]: 3.87e-03 ] + quench: [md: 1/20 scf: 2/20 step time: 0.43 scf time: 1.32 secs RMS[dV]: 6.89e-03 ] -average potential = -4.11e-17 -Davidson converged in 3 steps -Davidson converged in 3 steps +average potential = -8.22e-18 +Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 3 steps +Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 5.98378302 eV -@@ EIGENVALUE SUM = -1.310399 Ha -@@ ION_ION = -16.887195 Ha -@@ ELECTROSTATIC = -6.702567 Ha -@@ VXC = -9.369165 Ha -@@ EXC = -8.562158 Ha -@@ TOTAL ENERGY = -24.093154 Ha -@@ estimated error = 2.27e-05 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 5.96041352 eV +@@ EIGENVALUE SUM = -1.338150 Ha +@@ ION_ION = -16.882070 Ha +@@ ELECTROSTATIC = -6.685716 Ha +@@ VXC = -9.362148 Ha +@@ EXC = -8.556876 Ha +@@ TOTAL ENERGY = -24.100664 Ha +@@ estimated error = 7.40e-05 Ha +Charge normalization constant -1.0: -1.776357e-15 Charge density mixing: Pulay - quench: [md: 1/20 scf: 3/20 step time: 0.93 scf time: 2.94 secs RMS[dV]: 7.48e-04 ] + quench: [md: 1/20 scf: 3/20 step time: 0.64 scf time: 1.96 secs RMS[dV]: 1.88e-03 ] -average potential = -1.85e-16 -Davidson converged in 1 steps -Davidson converged in 1 steps +average potential = -2.74e-17 Davidson converged in 1 steps Davidson converged in 1 steps +Davidson converged in 2 steps Davidson converged in 1 steps Davidson converged in 1 steps +Davidson converged in 2 steps -FERMI ENERGY = 5.98671709 eV -@@ EIGENVALUE SUM = -1.308115 Ha -@@ ION_ION = -16.887195 Ha -@@ ELECTROSTATIC = -6.704829 Ha -@@ VXC = -9.369886 Ha -@@ EXC = -8.562902 Ha -@@ TOTAL ENERGY = -24.093154 Ha -@@ estimated error = 3.92e-06 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 5.98631584 eV +@@ EIGENVALUE SUM = -1.315279 Ha +@@ ION_ION = -16.882070 Ha +@@ ELECTROSTATIC = -6.709652 Ha +@@ VXC = -9.369626 Ha +@@ EXC = -8.563298 Ha +@@ TOTAL ENERGY = -24.100673 Ha +@@ estimated error = 5.52e-05 Ha +Charge normalization constant -1.0: -2.886580e-15 Charge density mixing: Pulay - quench: [md: 1/20 scf: 4/20 step time: 0.62 scf time: 3.56 secs RMS[dV]: 2.78e-04 ] + quench: [md: 1/20 scf: 4/20 step time: 0.43 scf time: 2.39 secs RMS[dV]: 1.04e-03 ] -average potential = -3.33e-16 -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps +average potential = -2.74e-17 +Davidson converged in 3 steps +Davidson converged in 4 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 4 steps +Davidson converged in 3 steps -FERMI ENERGY = 5.98750322 eV -@@ EIGENVALUE SUM = -1.307891 Ha -@@ ION_ION = -16.887195 Ha -@@ ELECTROSTATIC = -6.704833 Ha -@@ VXC = -9.369886 Ha -@@ EXC = -8.563121 Ha -@@ TOTAL ENERGY = -24.093154 Ha -@@ estimated error = 1.08e-06 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 5.98425908 eV +@@ EIGENVALUE SUM = -1.317115 Ha +@@ ION_ION = -16.882070 Ha +@@ ELECTROSTATIC = -6.707715 Ha +@@ VXC = -9.369020 Ha +@@ EXC = -8.562795 Ha +@@ TOTAL ENERGY = -24.100676 Ha +@@ estimated error = 2.52e-07 Ha +Charge normalization constant -1.0: -3.996803e-15 Charge density mixing: Pulay KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 5 0] -11.5252 [2.000] -11.3311 [2.000] 0.0308 [2.000] 0.6156 [2.000] 0.6465 [2.000] -[kpt 0 5 1] 1.3241 [2.000] 1.7282 [2.000] 1.7499 [2.000] 13.2579 [0.000] 14.7935 [0.000] -[kpt 0 5 2] 15.0703 [0.000] 15.9875 [0.000] 16.1558 [0.000] 17.2094 [0.000] 17.5826 [0.000] -[kpt 0 5 3] 17.6615 [0.000] 21.7362 [0.000] 21.9213 [0.000] 26.0330 [0.000] 26.6058 [0.000] -[kpt 0 5 4] 29.2846 [0.000] 30.7154 [0.000] 31.2249 [0.000] 32.9471 [0.000] +[kpt 0 5 0] -11.5508 [2.000] -11.3570 [2.000] 0.0076 [2.000] 0.6126 [2.000] 0.6435 [2.000] +[kpt 0 5 1] 1.2996 [2.000] 1.7159 [2.000] 1.7374 [2.000] 13.2326 [0.000] 14.7873 [0.000] +[kpt 0 5 2] 15.0634 [0.000] 15.9781 [0.000] 16.1465 [0.000] 17.1839 [0.000] 17.5606 [0.000] +[kpt 0 5 3] 17.6393 [0.000] 21.7349 [0.000] 21.9195 [0.000] 26.0300 [0.000] 26.5866 [0.000] +[kpt 0 5 4] 29.2693 [0.000] 30.7123 [0.000] 31.2231 [0.000] 32.9330 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 5 0] -8.0324 [2.000] -7.8871 [2.000] -5.1881 [2.000] -5.0783 [2.000] -0.5744 [2.000] -[kpt 1 5 1] -0.5180 [2.000] 3.9165 [2.000] 4.7478 [2.000] 8.7971 [0.000] 9.3529 [0.000] -[kpt 1 5 2] 15.5801 [0.000] 15.8850 [0.000] 17.3948 [0.000] 19.1320 [0.000] 20.2148 [0.000] -[kpt 1 5 3] 21.1381 [0.000] 23.3609 [0.000] 24.3738 [0.000] 25.7110 [0.000] 27.1770 [0.000] -[kpt 1 5 4] 28.5302 [0.000] 29.2898 [0.000] 29.7740 [0.000] 31.2113 [0.000] +[kpt 1 5 0] -8.0564 [2.000] -7.9114 [2.000] -5.1921 [2.000] -5.0825 [2.000] -0.5824 [2.000] +[kpt 1 5 1] -0.5262 [2.000] 3.8966 [2.000] 4.7287 [2.000] 8.7906 [0.000] 9.3468 [0.000] +[kpt 1 5 2] 15.5638 [0.000] 15.8680 [0.000] 17.3731 [0.000] 19.1211 [0.000] 20.2075 [0.000] +[kpt 1 5 3] 21.1305 [0.000] 23.3492 [0.000] 24.3612 [0.000] 25.7006 [0.000] 27.1727 [0.000] +[kpt 1 5 4] 28.5274 [0.000] 29.2860 [0.000] 29.7653 [0.000] 31.2058 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 5 0] -10.0878 [2.000] -9.9117 [2.000] -2.1693 [2.000] -2.0924 [2.000] 0.2195 [2.000] -[kpt 2 5 1] 0.2666 [2.000] 1.7196 [2.000] 2.9004 [2.000] 11.7581 [0.000] 12.2259 [0.000] -[kpt 2 5 2] 14.9516 [0.000] 15.9705 [0.000] 16.2729 [0.000] 18.3025 [0.000] 19.8002 [0.000] -[kpt 2 5 3] 20.2129 [0.000] 22.7103 [0.000] 24.1523 [0.000] 24.9883 [0.000] 25.6786 [0.000] -[kpt 2 5 4] 28.4773 [0.000] 29.0411 [0.000] 30.1084 [0.000] 32.1459 [0.000] +[kpt 2 5 0] -10.1132 [2.000] -9.9375 [2.000] -2.1749 [2.000] -2.0985 [2.000] 0.2020 [2.000] +[kpt 2 5 1] 0.2489 [2.000] 1.6969 [2.000] 2.8765 [2.000] 11.7494 [0.000] 12.2156 [0.000] +[kpt 2 5 2] 14.9272 [0.000] 15.9634 [0.000] 16.2653 [0.000] 18.2783 [0.000] 19.7986 [0.000] +[kpt 2 5 3] 20.2108 [0.000] 22.6965 [0.000] 24.1394 [0.000] 24.9749 [0.000] 25.6636 [0.000] +[kpt 2 5 4] 28.4696 [0.000] 29.0232 [0.000] 30.0890 [0.000] 32.1346 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 5 0] -12.2551 [2.000] -12.0517 [2.000] -0.8434 [2.000] 0.4946 [2.000] 2.4473 [2.000] -[kpt 3 5 1] 2.4809 [2.000] 3.1154 [2.000] 3.1399 [2.000] 12.3907 [0.000] 15.1894 [0.000] -[kpt 3 5 2] 15.2968 [0.000] 16.4924 [0.000] 16.6370 [0.000] 16.6728 [0.000] 16.8248 [0.000] -[kpt 3 5 3] 17.0390 [0.000] 19.7230 [0.000] 19.8942 [0.000] 26.8443 [0.000] 29.4930 [0.000] -[kpt 3 5 4] 30.0917 [0.000] 30.5609 [0.000] 31.6949 [0.000] 32.4365 [0.000] +[kpt 3 5 0] -12.2808 [2.000] -12.0779 [2.000] -0.8669 [2.000] 0.4696 [2.000] 2.4270 [2.000] +[kpt 3 5 1] 2.4605 [2.000] 3.1131 [2.000] 3.1375 [2.000] 12.3647 [0.000] 15.1794 [0.000] +[kpt 3 5 2] 15.2867 [0.000] 16.4654 [0.000] 16.6371 [0.000] 16.6728 [0.000] 16.8128 [0.000] +[kpt 3 5 3] 17.0272 [0.000] 19.7105 [0.000] 19.8813 [0.000] 26.8125 [0.000] 29.4742 [0.000] +[kpt 3 5 4] 30.0817 [0.000] 30.5510 [0.000] 31.6959 [0.000] 32.4171 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 5 0] -6.5181 [2.000] -6.4465 [2.000] -5.5798 [2.000] -5.5490 [2.000] -2.8314 [2.000] -[kpt 4 5 1] -2.7608 [2.000] 5.5165 [2.000] 5.9875 [2.000] 7.7873 [0.000] 7.8830 [0.000] -[kpt 4 5 2] 17.5824 [0.000] 17.6862 [0.000] 18.6828 [0.000] 19.3706 [0.000] 19.6829 [0.000] -[kpt 4 5 3] 20.3100 [0.000] 22.4087 [0.000] 23.3282 [0.000] 25.3090 [0.000] 25.7274 [0.000] -[kpt 4 5 4] 27.3886 [0.000] 27.9558 [0.000] 29.6361 [0.000] 30.7377 [0.000] +[kpt 4 5 0] -6.5211 [2.000] -6.4497 [2.000] -5.5871 [2.000] -5.5567 [2.000] -2.8495 [2.000] +[kpt 4 5 1] -2.7793 [2.000] 5.5141 [2.000] 5.9843 [2.000] 7.7742 [0.000] 7.8720 [0.000] +[kpt 4 5 2] 17.5744 [0.000] 17.6785 [0.000] 18.6872 [0.000] 19.3816 [0.000] 19.6781 [0.000] +[kpt 4 5 3] 20.3025 [0.000] 22.3940 [0.000] 23.3123 [0.000] 25.2924 [0.000] 25.7166 [0.000] +[kpt 4 5 4] 27.3733 [0.000] 27.9397 [0.000] 29.6243 [0.000] 30.7368 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 5 0] -9.3822 [2.000] -9.2153 [2.000] -3.8263 [2.000] -3.7224 [2.000] 0.8146 [2.000] -[kpt 5 5 1] 0.8522 [2.000] 2.4950 [2.000] 3.5794 [2.000] 10.3066 [0.000] 10.9907 [0.000] -[kpt 5 5 2] 14.2420 [0.000] 14.4817 [0.000] 15.9200 [0.000] 19.1561 [0.000] 21.5289 [0.000] -[kpt 5 5 3] 23.0283 [0.000] 24.2703 [0.000] 24.2923 [0.000] 25.0817 [0.000] 26.2557 [0.000] -[kpt 5 5 4] 27.7742 [0.000] 28.8007 [0.000] 29.5406 [0.000] 30.2251 [0.000] +[kpt 5 5 0] -9.4078 [2.000] -9.2412 [2.000] -3.8501 [2.000] -3.7464 [2.000] 0.8123 [2.000] +[kpt 5 5 1] 0.8498 [2.000] 2.4718 [2.000] 3.5548 [2.000] 10.2882 [0.000] 10.9722 [0.000] +[kpt 5 5 2] 14.2396 [0.000] 14.4784 [0.000] 15.8960 [0.000] 19.1340 [0.000] 21.5096 [0.000] +[kpt 5 5 3] 23.0126 [0.000] 24.2716 [0.000] 24.2936 [0.000] 25.0675 [0.000] 26.2378 [0.000] +[kpt 5 5 4] 27.7752 [0.000] 28.7811 [0.000] 29.5186 [0.000] 30.2241 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 1/20 scf: 5/20 step time: 0.61 scf time: 4.17 secs RMS[dV]: 2.67e-04 ] + quench: [md: 1/20 scf: 5/20 step time: 0.75 scf time: 3.14 secs RMS[dV]: 7.93e-05 ] -average potential = 2.89e-16 -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 4 steps -Davidson converged in 3 steps - -FERMI ENERGY = 5.98755730 eV -@@ EIGENVALUE SUM = -1.307827 Ha -@@ ION_ION = -16.887195 Ha -@@ ELECTROSTATIC = -6.704907 Ha -@@ VXC = -9.369907 Ha -@@ EXC = -8.563132 Ha -@@ TOTAL ENERGY = -24.093154 Ha -@@ estimated error = 2.46e-08 Ha -Charge normalization constant: 1.000000 -Charge density mixing: Pulay - quench: [md: 1/20 scf: 6/20 step time: 0.87 scf time: 5.03 secs RMS[dV]: 2.79e-05 ] - - -average potential = 1.08e-16 +average potential = 4.93e-17 Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps @@ -1233,20 +1370,20 @@ Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -FERMI ENERGY = 5.98757397 eV -@@ EIGENVALUE SUM = -1.307805 Ha -@@ ION_ION = -16.887195 Ha -@@ ELECTROSTATIC = -6.704923 Ha -@@ VXC = -9.369900 Ha -@@ EXC = -8.563131 Ha -@@ TOTAL ENERGY = -24.093154 Ha -@@ estimated error = 1.44e-08 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 5.98407913 eV +@@ EIGENVALUE SUM = -1.317353 Ha +@@ ION_ION = -16.882070 Ha +@@ ELECTROSTATIC = -6.707437 Ha +@@ VXC = -9.368933 Ha +@@ EXC = -8.562751 Ha +@@ TOTAL ENERGY = -24.100677 Ha +@@ estimated error = 2.24e-07 Ha +Charge normalization constant -1.0: 1.332268e-15 Charge density mixing: Pulay - quench: [md: 1/20 scf: 7/20 step time: 0.63 scf time: 5.66 secs RMS[dV]: 2.72e-05 ] + quench: [md: 1/20 scf: 6/20 step time: 0.43 scf time: 3.57 secs RMS[dV]: 8.98e-05 ] -average potential = -1.25e-16 +average potential = 5.48e-18 Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps @@ -1254,20 +1391,20 @@ Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -FERMI ENERGY = 5.98769468 eV -@@ EIGENVALUE SUM = -1.307698 Ha -@@ ION_ION = -16.887195 Ha -@@ ELECTROSTATIC = -6.705030 Ha -@@ VXC = -9.369930 Ha -@@ EXC = -8.563162 Ha -@@ TOTAL ENERGY = -24.093154 Ha -@@ estimated error = 4.62e-09 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 5.98466806 eV +@@ EIGENVALUE SUM = -1.316875 Ha +@@ ION_ION = -16.882070 Ha +@@ ELECTROSTATIC = -6.707917 Ha +@@ VXC = -9.369084 Ha +@@ EXC = -8.562899 Ha +@@ TOTAL ENERGY = -24.100677 Ha +@@ estimated error = 1.73e-07 Ha +Charge normalization constant -1.0: 8.881784e-16 Charge density mixing: Pulay - quench: [md: 1/20 scf: 8/20 step time: 0.61 scf time: 6.27 secs RMS[dV]: 1.49e-05 ] + quench: [md: 1/20 scf: 7/20 step time: 0.38 scf time: 3.96 secs RMS[dV]: 6.84e-05 ] -average potential = 4.04e-16 +average potential = 1.18e-16 Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps @@ -1275,233 +1412,165 @@ Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -FERMI ENERGY = 5.98775823 eV -@@ EIGENVALUE SUM = -1.307628 Ha -@@ ION_ION = -16.887195 Ha -@@ ELECTROSTATIC = -6.705100 Ha -@@ VXC = -9.369949 Ha -@@ EXC = -8.563180 Ha -@@ TOTAL ENERGY = -24.093154 Ha -@@ estimated error = 1.84e-09 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 5.98473856 eV +@@ EIGENVALUE SUM = -1.316781 Ha +@@ ION_ION = -16.882070 Ha +@@ ELECTROSTATIC = -6.707997 Ha +@@ VXC = -9.369107 Ha +@@ EXC = -8.562936 Ha +@@ TOTAL ENERGY = -24.100677 Ha +@@ estimated error = 5.40e-08 Ha +Charge normalization constant -1.0: -2.220446e-15 Charge density mixing: Pulay - quench: [md: 1/20 scf: 9/20 step time: 0.60 scf time: 6.87 secs RMS[dV]: 1.31e-05 ] + quench: [md: 1/20 scf: 8/20 step time: 0.38 scf time: 4.34 secs RMS[dV]: 4.28e-05 ] -average potential = -7.13e-17 -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps +average potential = 1.64e-17 +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps -FERMI ENERGY = 5.98762019 eV -@@ EIGENVALUE SUM = -1.307711 Ha -@@ ION_ION = -16.887195 Ha -@@ ELECTROSTATIC = -6.705010 Ha -@@ VXC = -9.369912 Ha -@@ EXC = -8.563150 Ha -@@ TOTAL ENERGY = -24.093154 Ha -@@ estimated error = 1.77e-09 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 5.98505463 eV +@@ EIGENVALUE SUM = -1.316505 Ha +@@ ION_ION = -16.882070 Ha +@@ ELECTROSTATIC = -6.708269 Ha +@@ VXC = -9.369190 Ha +@@ EXC = -8.563024 Ha +@@ TOTAL ENERGY = -24.100678 Ha +@@ estimated error = 1.90e-08 Ha +Charge normalization constant -1.0: 6.661338e-16 Charge density mixing: Pulay - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 - -[kpt 0 10 0] -11.5249 [2.000] -11.3308 [2.000] 0.0307 [2.000] 0.6160 [2.000] 0.6470 [2.000] -[kpt 0 10 1] 1.3241 [2.000] 1.7287 [2.000] 1.7504 [2.000] 13.2574 [0.000] 14.7936 [0.000] -[kpt 0 10 2] 15.0704 [0.000] 15.9878 [0.000] 16.1562 [0.000] 17.2089 [0.000] 17.5830 [0.000] -[kpt 0 10 3] 17.6619 [0.000] 21.7365 [0.000] 21.9216 [0.000] 26.0325 [0.000] 26.6055 [0.000] -[kpt 0 10 4] 29.2844 [0.000] 30.7150 [0.000] 31.2245 [0.000] 32.9465 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 - -[kpt 1 10 0] -8.0320 [2.000] -7.8868 [2.000] -5.1877 [2.000] -5.0779 [2.000] -0.5740 [2.000] -[kpt 1 10 1] -0.5176 [2.000] 3.9165 [2.000] 4.7479 [2.000] 8.7971 [0.000] 9.3530 [0.000] -[kpt 1 10 2] 15.5803 [0.000] 15.8853 [0.000] 17.3943 [0.000] 19.1315 [0.000] 20.2144 [0.000] -[kpt 1 10 3] 21.1376 [0.000] 23.3610 [0.000] 24.3737 [0.000] 25.7110 [0.000] 27.1767 [0.000] -[kpt 1 10 4] 28.5296 [0.000] 29.2898 [0.000] 29.7739 [0.000] 31.2101 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 - -[kpt 2 10 0] -10.0875 [2.000] -9.9114 [2.000] -2.1689 [2.000] -2.0920 [2.000] 0.2200 [2.000] -[kpt 2 10 1] 0.2671 [2.000] 1.7196 [2.000] 2.9004 [2.000] 11.7581 [0.000] 12.2260 [0.000] -[kpt 2 10 2] 14.9511 [0.000] 15.9707 [0.000] 16.2731 [0.000] 18.3020 [0.000] 19.8005 [0.000] -[kpt 2 10 3] 20.2133 [0.000] 22.7099 [0.000] 24.1522 [0.000] 24.9884 [0.000] 25.6787 [0.000] -[kpt 2 10 4] 28.4769 [0.000] 29.0410 [0.000] 30.1080 [0.000] 32.1452 [0.000] + quench: [md: 1/20 scf: 9/20 step time: 0.46 scf time: 4.80 secs RMS[dV]: 2.44e-05 ] - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 - -[kpt 3 10 0] -12.2548 [2.000] -12.0514 [2.000] -0.8435 [2.000] 0.4946 [2.000] 2.4478 [2.000] -[kpt 3 10 1] 2.4814 [2.000] 3.1159 [2.000] 3.1404 [2.000] 12.3901 [0.000] 15.1897 [0.000] -[kpt 3 10 2] 15.2972 [0.000] 16.4919 [0.000] 16.6375 [0.000] 16.6733 [0.000] 16.8250 [0.000] -[kpt 3 10 3] 17.0392 [0.000] 19.7233 [0.000] 19.8944 [0.000] 26.8441 [0.000] 29.4924 [0.000] -[kpt 3 10 4] 30.0914 [0.000] 30.5605 [0.000] 31.6946 [0.000] 32.4360 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 - -[kpt 4 10 0] -6.5177 [2.000] -6.4461 [2.000] -5.5794 [2.000] -5.5487 [2.000] -2.8310 [2.000] -[kpt 4 10 1] -2.7604 [2.000] 5.5165 [2.000] 5.9876 [2.000] 7.7874 [0.000] 7.8830 [0.000] -[kpt 4 10 2] 17.5819 [0.000] 17.6858 [0.000] 18.6829 [0.000] 19.3708 [0.000] 19.6826 [0.000] -[kpt 4 10 3] 20.3095 [0.000] 22.4088 [0.000] 23.3281 [0.000] 25.3089 [0.000] 25.7271 [0.000] -[kpt 4 10 4] 27.3884 [0.000] 27.9558 [0.000] 29.6355 [0.000] 30.7282 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 - -[kpt 5 10 0] -9.3819 [2.000] -9.2150 [2.000] -3.8259 [2.000] -3.7220 [2.000] 0.8151 [2.000] -[kpt 5 10 1] 0.8527 [2.000] 2.4950 [2.000] 3.5795 [2.000] 10.3066 [0.000] 10.9908 [0.000] -[kpt 5 10 2] 14.2422 [0.000] 14.4819 [0.000] 15.9195 [0.000] 19.1556 [0.000] 21.5286 [0.000] -[kpt 5 10 3] 23.0279 [0.000] 24.2708 [0.000] 24.2928 [0.000] 25.0816 [0.000] 26.2555 [0.000] -[kpt 5 10 4] 27.7740 [0.000] 28.8007 [0.000] 29.5401 [0.000] 30.2250 [0.000] - - - -Total charge in supercell = 16.00000000 - quench: [md: 1/20 scf: 10/20 step time: 0.63 scf time: 7.50 secs RMS[dV]: 1.49e-05 ] - - - - Convergence criterion reached: Energy variation (1.40e-10) is lower than threshold (1.00e-09) + Convergence criterion reached: Energy variation (1.73e-10) is lower than threshold (1.00e-09) potential convergence has been achieved. stopping ... -[ 1 11 24 23 ] Quench.cpp: final total energy = -24.09315389 Ha +[ 1 10 27 18 ] Quench.cpp: final total energy = -24.10067750 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 11 0] -11.5249 [2.000] -11.3308 [2.000] 0.0307 [2.000] 0.6160 [2.000] 0.6470 [2.000] -[kpt 0 11 1] 1.3241 [2.000] 1.7287 [2.000] 1.7504 [2.000] 13.2574 [0.000] 14.7936 [0.000] -[kpt 0 11 2] 15.0704 [0.000] 15.9878 [0.000] 16.1562 [0.000] 17.2089 [0.000] 17.5830 [0.000] -[kpt 0 11 3] 17.6619 [0.000] 21.7365 [0.000] 21.9216 [0.000] 26.0325 [0.000] 26.6055 [0.000] -[kpt 0 11 4] 29.2844 [0.000] 30.7150 [0.000] 31.2245 [0.000] 32.9465 [0.000] +[kpt 0 10 0] -11.5499 [2.000] -11.3561 [2.000] 0.0079 [2.000] 0.6139 [2.000] 0.6448 [2.000] +[kpt 0 10 1] 1.3001 [2.000] 1.7173 [2.000] 1.7389 [2.000] 13.2317 [0.000] 14.7884 [0.000] +[kpt 0 10 2] 15.0645 [0.000] 15.9790 [0.000] 16.1474 [0.000] 17.1832 [0.000] 17.5620 [0.000] +[kpt 0 10 3] 17.6407 [0.000] 21.7362 [0.000] 21.9210 [0.000] 26.0290 [0.000] 26.5860 [0.000] +[kpt 0 10 4] 29.2688 [0.000] 30.7117 [0.000] 31.2225 [0.000] 32.9323 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 11 0] -8.0320 [2.000] -7.8868 [2.000] -5.1877 [2.000] -5.0779 [2.000] -0.5740 [2.000] -[kpt 1 11 1] -0.5176 [2.000] 3.9165 [2.000] 4.7479 [2.000] 8.7971 [0.000] 9.3530 [0.000] -[kpt 1 11 2] 15.5803 [0.000] 15.8853 [0.000] 17.3943 [0.000] 19.1315 [0.000] 20.2144 [0.000] -[kpt 1 11 3] 21.1376 [0.000] 23.3610 [0.000] 24.3737 [0.000] 25.7110 [0.000] 27.1767 [0.000] -[kpt 1 11 4] 28.5296 [0.000] 29.2898 [0.000] 29.7739 [0.000] 31.2101 [0.000] +[kpt 1 10 0] -8.0554 [2.000] -7.9103 [2.000] -5.1909 [2.000] -5.0812 [2.000] -0.5812 [2.000] +[kpt 1 10 1] -0.5250 [2.000] 3.8971 [2.000] 4.7294 [2.000] 8.7912 [0.000] 9.3476 [0.000] +[kpt 1 10 2] 15.5644 [0.000] 15.8686 [0.000] 17.3722 [0.000] 19.1205 [0.000] 20.2069 [0.000] +[kpt 1 10 3] 21.1296 [0.000] 23.3502 [0.000] 24.3618 [0.000] 25.7013 [0.000] 27.1727 [0.000] +[kpt 1 10 4] 28.5280 [0.000] 29.2867 [0.000] 29.7657 [0.000] 31.2048 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 11 0] -10.0875 [2.000] -9.9114 [2.000] -2.1689 [2.000] -2.0920 [2.000] 0.2200 [2.000] -[kpt 2 11 1] 0.2671 [2.000] 1.7196 [2.000] 2.9004 [2.000] 11.7581 [0.000] 12.2260 [0.000] -[kpt 2 11 2] 14.9511 [0.000] 15.9707 [0.000] 16.2731 [0.000] 18.3020 [0.000] 19.8005 [0.000] -[kpt 2 11 3] 20.2133 [0.000] 22.7099 [0.000] 24.1522 [0.000] 24.9884 [0.000] 25.6787 [0.000] -[kpt 2 11 4] 28.4769 [0.000] 29.0410 [0.000] 30.1080 [0.000] 32.1452 [0.000] +[kpt 2 10 0] -10.1123 [2.000] -9.9365 [2.000] -2.1735 [2.000] -2.0970 [2.000] 0.2032 [2.000] +[kpt 2 10 1] 0.2501 [2.000] 1.6972 [2.000] 2.8771 [2.000] 11.7503 [0.000] 12.2167 [0.000] +[kpt 2 10 2] 14.9264 [0.000] 15.9640 [0.000] 16.2659 [0.000] 18.2776 [0.000] 19.7996 [0.000] +[kpt 2 10 3] 20.2120 [0.000] 22.6956 [0.000] 24.1396 [0.000] 24.9758 [0.000] 25.6646 [0.000] +[kpt 2 10 4] 28.4694 [0.000] 29.0234 [0.000] 30.0885 [0.000] 32.1341 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 11 0] -12.2548 [2.000] -12.0514 [2.000] -0.8435 [2.000] 0.4946 [2.000] 2.4478 [2.000] -[kpt 3 11 1] 2.4814 [2.000] 3.1159 [2.000] 3.1404 [2.000] 12.3901 [0.000] 15.1897 [0.000] -[kpt 3 11 2] 15.2972 [0.000] 16.4919 [0.000] 16.6375 [0.000] 16.6733 [0.000] 16.8250 [0.000] -[kpt 3 11 3] 17.0392 [0.000] 19.7233 [0.000] 19.8944 [0.000] 26.8441 [0.000] 29.4924 [0.000] -[kpt 3 11 4] 30.0914 [0.000] 30.5605 [0.000] 31.6946 [0.000] 32.4360 [0.000] +[kpt 3 10 0] -12.2800 [2.000] -12.0770 [2.000] -0.8666 [2.000] 0.4702 [2.000] 2.4285 [2.000] +[kpt 3 10 1] 2.4620 [2.000] 3.1146 [2.000] 3.1390 [2.000] 12.3637 [0.000] 15.1804 [0.000] +[kpt 3 10 2] 15.2878 [0.000] 16.4648 [0.000] 16.6385 [0.000] 16.6742 [0.000] 16.8140 [0.000] +[kpt 3 10 3] 17.0284 [0.000] 19.7119 [0.000] 19.8827 [0.000] 26.8122 [0.000] 29.4732 [0.000] +[kpt 3 10 4] 30.0806 [0.000] 30.5499 [0.000] 31.6955 [0.000] 32.4166 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 11 0] -6.5177 [2.000] -6.4461 [2.000] -5.5794 [2.000] -5.5487 [2.000] -2.8310 [2.000] -[kpt 4 11 1] -2.7604 [2.000] 5.5165 [2.000] 5.9876 [2.000] 7.7874 [0.000] 7.8830 [0.000] -[kpt 4 11 2] 17.5819 [0.000] 17.6858 [0.000] 18.6829 [0.000] 19.3708 [0.000] 19.6826 [0.000] -[kpt 4 11 3] 20.3095 [0.000] 22.4088 [0.000] 23.3281 [0.000] 25.3089 [0.000] 25.7271 [0.000] -[kpt 4 11 4] 27.3884 [0.000] 27.9558 [0.000] 29.6355 [0.000] 30.7282 [0.000] +[kpt 4 10 0] -6.5200 [2.000] -6.4486 [2.000] -5.5858 [2.000] -5.5554 [2.000] -2.8485 [2.000] +[kpt 4 10 1] -2.7783 [2.000] 5.5147 [2.000] 5.9851 [2.000] 7.7751 [0.000] 7.8727 [0.000] +[kpt 4 10 2] 17.5734 [0.000] 17.6777 [0.000] 18.6878 [0.000] 19.3825 [0.000] 19.6777 [0.000] +[kpt 4 10 3] 20.3017 [0.000] 22.3950 [0.000] 23.3129 [0.000] 25.2926 [0.000] 25.7165 [0.000] +[kpt 4 10 4] 27.3729 [0.000] 27.9396 [0.000] 29.6238 [0.000] 30.7324 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 11 0] -9.3819 [2.000] -9.2150 [2.000] -3.8259 [2.000] -3.7220 [2.000] 0.8151 [2.000] -[kpt 5 11 1] 0.8527 [2.000] 2.4950 [2.000] 3.5795 [2.000] 10.3066 [0.000] 10.9908 [0.000] -[kpt 5 11 2] 14.2422 [0.000] 14.4819 [0.000] 15.9195 [0.000] 19.1556 [0.000] 21.5286 [0.000] -[kpt 5 11 3] 23.0279 [0.000] 24.2708 [0.000] 24.2928 [0.000] 25.0816 [0.000] 26.2555 [0.000] -[kpt 5 11 4] 27.7740 [0.000] 28.8007 [0.000] 29.5401 [0.000] 30.2250 [0.000] +[kpt 5 10 0] -9.4068 [2.000] -9.2402 [2.000] -3.8489 [2.000] -3.7452 [2.000] 0.8137 [2.000] +[kpt 5 10 1] 0.8513 [2.000] 2.4722 [2.000] 3.5555 [2.000] 10.2888 [0.000] 10.9731 [0.000] +[kpt 5 10 2] 14.2402 [0.000] 14.4790 [0.000] 15.8950 [0.000] 19.1334 [0.000] 21.5093 [0.000] +[kpt 5 10 3] 23.0121 [0.000] 24.2733 [0.000] 24.2953 [0.000] 25.0682 [0.000] 26.2377 [0.000] +[kpt 5 10 4] 27.7748 [0.000] 28.7816 [0.000] 29.5181 [0.000] 30.2239 [0.000] Total charge in supercell = 16.00000000 stress Kinetic term in unit of kbar - 13089.134234 0.000000 -0.000000 - 0.000000 13089.134234 -0.000000 - -0.000000 -0.000000 14526.044592 + 13085.534304 0.000000 -0.000000 + 0.000000 13085.534304 -0.000000 + -0.000000 -0.000000 14522.495012 stress Loc term in unit of kbar - -19357.952698 0.000000 0.000000 - 0.000000 -19357.952698 -0.000000 - 0.000000 -0.000000 23194.139091 + -19365.474765 -0.003188 -0.000076 + -0.003188 -19365.470099 -0.000052 + -0.000076 -0.000052 23201.733019 stress Nonlocal term in unit of kbar - -1308.037880 -0.000000 0.000000 - -0.000000 -1308.037880 0.000000 - 0.000000 0.000000 -1113.026909 + -1307.205814 0.000000 0.000000 + 0.000000 -1307.205814 0.000000 + 0.000000 0.000000 -1111.934678 stress Hartree term in unit of kbar - 7151.137597 -0.000000 -0.000000 - -0.000000 7151.137597 -0.000000 - -0.000000 -0.000000 -6135.951228 + 7154.122375 0.001840 0.000016 + 0.001840 7154.118542 0.000015 + 0.000016 0.000015 -6139.432025 stress XC term in unit of kbar - -982.593460 0.000000 0.000000 - 0.000000 -982.593460 0.000000 - 0.000000 0.000000 -982.593460 + -981.687466 0.000000 0.000000 + 0.000000 -981.687466 0.000000 + 0.000000 0.000000 -981.687466 stress XC gradcorr in unit of kbar - -58.067000 -0.010799 -0.014445 - -0.010799 -58.104421 -0.024998 - -0.014445 -0.024998 -173.220754 + -58.035927 -0.010744 -0.014435 + -0.010744 -58.073427 -0.024982 + -0.014435 -0.024982 -173.198433 stress XC Nlcc in unit of kbar - -1981.684121 -0.011950 -0.010643 - -0.011950 -1981.714034 -0.018451 - -0.010643 -0.018451 -1936.445038 + -1981.242459 -0.006848 -0.010629 + -0.006848 -1981.266967 -0.018421 + -0.010629 -0.018421 -1935.973617 stress Ewald term in unit of kbar - 3391.087459 0.000000 -0.000000 - 0.000000 3391.087459 -0.000000 - -0.000000 -0.000000 -27349.934525 + 3397.126588 0.000000 0.000000 + 0.000000 3397.126588 0.000000 + 0.000000 0.000000 -27351.937676 stress total in unit of kbar - -57.009535 0.000000 -0.000000 - 0.000000 -57.009535 0.000000 - -0.000000 -0.000000 29.011770 - volume and energy per atom = 8.94893844 -163.90201860 eV + -56.893751 -0.000000 0.000000 + 0.000000 -56.893751 -0.000000 + 0.000000 0.000000 30.064138 + volume and energy per atom = 8.95060686 -163.95320054 eV - Vdd took 0.000105 seconds + Vdd took 0.000078 seconds WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.9 Mb -WriteData: writing took 0.0 seconds, writing speed 70.650 Mbps +WriteData: total size of each of the 16 files = 2.9 Mb +WriteData: writing took 0.0 seconds, writing speed 69.199 Mbps WriteRestart: writing took 0.1 seconds @@ -1510,10 +1579,10 @@ WriteRestart: writing took 0.1 seconds Charge analysis using: Voronoi Deformation Density @ION Ion Species X Y Z Charge FX FY FZ Movable -@ION 1 C 0.3867642 0.6698952 3.1634215 -0.006 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 2 C 0.3867642 3.3494759 3.1634215 0.008 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 3 C 0.3867642 0.6698952 9.4902644 -0.008 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 4 C 2.7073492 2.0096856 9.4902644 0.006 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 1 C 0.3867642 0.6698952 3.1634215 -0.003 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 2 C 0.3867642 3.3494759 3.1634215 0.005 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 3 C 0.3867642 0.6698952 9.4902644 -0.012 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 4 C 2.7073492 2.0096856 9.4902644 0.010 0.0000000 0.0000000 0.0000000 1 1 1 mean FX = 0.00000000 Ha/a0 mean FY = 0.00000000 Ha/a0 @@ -1524,38 +1593,38 @@ WriteRestart: writing took 0.1 seconds max FZ = 0.00000000 Ha/a0 (ion 1) max F[x,y,z] = 0.00000000 Ha/a0 max |F| = 0.00000000 Ha/a0 (ion 1) -[ 1 11 24 24 ] write_force.cpp: tolerance = 0.00250000 Ha/a0 +[ 1 10 27 18 ] write_force.cpp: tolerance = 0.00250000 Ha/a0 cell forces (Ha/bohr) - -0.0099957 0.0000000 -0.0000000 - 0.0049978 -0.0086565 0.0000000 - -0.0000000 -0.0000000 0.0018727 + -0.0099774 -0.0000000 0.0000000 + 0.0049887 -0.0086407 -0.0000000 + 0.0000000 0.0000000 0.0019405 WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.9 Mb -WriteData: writing took 0.0 seconds, writing speed 71.535 Mbps +WriteData: total size of each of the 16 files = 2.9 Mb +WriteData: writing took 0.0 seconds, writing speed 71.276 Mbps WriteRestart: writing took 0.1 seconds spin flag =0 read_data: psi grid = 24 24 72 -read_data: pe grid = 3 2 2 -read_data: grid_size = 3456 +read_data: pe grid = 4 2 2 +read_data: grid_size = 2592 read_data: fine = 2 2 2 -read_data: fgrid_size = 27648 +read_data: fgrid_size = 20736 read_data: gamma = 0 read_data: nk = 6 read_data: ns = 24 relax: ---------- [rlx: 2/20] ---------- -bfgs: New volume = 238.754468 +bfgs: New volume = 238.725462 - lattice a0: 4.66167810 0.00000000 0.00000000 - lattice a1: -2.33083905 4.03713166 0.00000000 - lattice a2: 0.00000000 0.00000000 12.68633899 + lattice a0: 4.66125404 0.00000000 0.00000000 + lattice a1: -2.33062702 4.03676441 0.00000000 + lattice a2: 0.00000000 0.00000000 12.68710593 bfgs: step not accepted - bfgs: energy error = 2.664972e-05 + bfgs: energy error = 6.147079e-05 bfgs: gradient error = 0.000000e+00 - bfgs: cell grad error = 3.875430e-04 + bfgs: cell grad error = 3.867559e-04 Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps @@ -1563,88 +1632,88 @@ Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -FERMI ENERGY = 5.98437923 eV -@@ EIGENVALUE SUM = -1.372091 Ha -@@ ION_ION = -16.921415 Ha -@@ ELECTROSTATIC = -6.605687 Ha -@@ VXC = -9.358823 Ha -@@ EXC = -8.553538 Ha -@@ TOTAL ENERGY = -24.093908 Ha +FERMI ENERGY = 5.99236972 eV +@@ EIGENVALUE SUM = -1.378145 Ha +@@ ION_ION = -16.919531 Ha +@@ ELECTROSTATIC = -6.608395 Ha +@@ VXC = -9.360190 Ha +@@ EXC = -8.555137 Ha +@@ TOTAL ENERGY = -24.101019 Ha @@ estimated error = **************** -Charge normalization constant: 1.000000 +Charge normalization constant -1.0: -1.110223e-15 Charge density mixing: Pulay KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 0 0] -11.6821 [2.000] -11.4906 [2.000] -0.0117 [2.000] 0.5048 [2.000] 0.5350 [2.000] -[kpt 0 0 1] 1.2682 [2.000] 1.5996 [2.000] 1.6207 [2.000] 13.3702 [0.000] 14.8802 [0.000] -[kpt 0 0 2] 15.1536 [0.000] 16.0237 [0.000] 16.1943 [0.000] 17.3258 [0.000] 17.6862 [0.000] -[kpt 0 0 3] 17.7622 [0.000] 21.9065 [0.000] 22.0955 [0.000] 26.2275 [0.000] 26.7704 [0.000] -[kpt 0 0 4] 29.5017 [0.000] 30.9452 [0.000] 31.4538 [0.000] 33.1866 [0.000] +[kpt 0 0 0] -11.7065 [2.000] -11.5153 [2.000] -0.0320 [2.000] 0.5232 [2.000] 0.5536 [2.000] +[kpt 0 0 1] 1.2472 [2.000] 1.5736 [2.000] 1.5955 [2.000] 13.3502 [0.000] 14.8833 [0.000] +[kpt 0 0 2] 15.1559 [0.000] 16.0112 [0.000] 16.1847 [0.000] 17.3070 [0.000] 17.6632 [0.000] +[kpt 0 0 3] 17.7398 [0.000] 21.9308 [0.000] 22.1200 [0.000] 26.2259 [0.000] 26.7586 [0.000] +[kpt 0 0 4] 29.5001 [0.000] 30.9495 [0.000] 31.4623 [0.000] 33.1925 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 0 0] -8.1663 [2.000] -8.0229 [2.000] -5.3248 [2.000] -5.2164 [2.000] -0.7156 [2.000] -[kpt 1 0 1] -0.6605 [2.000] 3.9058 [2.000] 4.7280 [2.000] 8.8290 [0.000] 9.3791 [0.000] -[kpt 1 0 2] 15.6735 [0.000] 15.9765 [0.000] 17.5435 [0.000] 19.2755 [0.000] 20.3666 [0.000] -[kpt 1 0 3] 21.2898 [0.000] 23.4990 [0.000] 24.5258 [0.000] 25.8898 [0.000] 27.3498 [0.000] -[kpt 1 0 4] 28.7183 [0.000] 29.5099 [0.000] 29.9733 [0.000] 31.4053 [0.000] +[kpt 1 0 0] -8.1770 [2.000] -8.0323 [2.000] -5.3750 [2.000] -5.2645 [2.000] -0.6799 [2.000] +[kpt 1 0 1] -0.6244 [2.000] 3.9002 [2.000] 4.7278 [2.000] 8.8039 [0.000] 9.3601 [0.000] +[kpt 1 0 2] 15.7056 [0.000] 16.0097 [0.000] 17.5276 [0.000] 19.2659 [0.000] 20.3632 [0.000] +[kpt 1 0 3] 21.2877 [0.000] 23.4614 [0.000] 24.5059 [0.000] 25.8775 [0.000] 27.3589 [0.000] +[kpt 1 0 4] 28.7217 [0.000] 29.5069 [0.000] 29.9635 [0.000] 31.4100 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 0 0] -10.2365 [2.000] -10.0630 [2.000] -2.2881 [2.000] -2.2127 [2.000] 0.0825 [2.000] -[kpt 2 0 1] 0.1286 [2.000] 1.6916 [2.000] 2.8599 [2.000] 11.8177 [0.000] 12.2800 [0.000] -[kpt 2 0 2] 15.0744 [0.000] 16.0506 [0.000] 16.3556 [0.000] 18.4327 [0.000] 19.9227 [0.000] -[kpt 2 0 3] 20.3279 [0.000] 22.8749 [0.000] 24.3114 [0.000] 25.1444 [0.000] 25.8386 [0.000] -[kpt 2 0 4] 28.7045 [0.000] 29.2583 [0.000] 30.3635 [0.000] 32.3809 [0.000] +[kpt 2 0 0] -10.2595 [2.000] -10.0861 [2.000] -2.3609 [2.000] -2.2873 [2.000] 0.1447 [2.000] +[kpt 2 0 1] 0.1896 [2.000] 1.6778 [2.000] 2.8476 [2.000] 11.7933 [0.000] 12.2549 [0.000] +[kpt 2 0 2] 15.0676 [0.000] 16.0919 [0.000] 16.3883 [0.000] 18.4282 [0.000] 19.9485 [0.000] +[kpt 2 0 3] 20.3577 [0.000] 22.8764 [0.000] 24.2854 [0.000] 25.0996 [0.000] 25.7851 [0.000] +[kpt 2 0 4] 28.6846 [0.000] 29.2234 [0.000] 30.3555 [0.000] 32.3766 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 0 0] -12.4159 [2.000] -12.2153 [2.000] -0.8935 [2.000] 0.4308 [2.000] 2.3360 [2.000] -[kpt 3 0 1] 2.3687 [2.000] 2.9962 [2.000] 3.0200 [2.000] 12.4965 [0.000] 15.2210 [0.000] -[kpt 3 0 2] 15.3285 [0.000] 16.6012 [0.000] 16.6666 [0.000] 16.7017 [0.000] 16.9311 [0.000] -[kpt 3 0 3] 17.1428 [0.000] 19.9542 [0.000] 20.1259 [0.000] 26.9983 [0.000] 29.7025 [0.000] -[kpt 3 0 4] 30.2662 [0.000] 30.7321 [0.000] 31.9633 [0.000] 32.6858 [0.000] +[kpt 3 0 0] -12.4404 [2.000] -12.2400 [2.000] -0.9137 [2.000] 0.4099 [2.000] 2.2905 [2.000] +[kpt 3 0 1] 2.3224 [2.000] 3.0287 [2.000] 3.0519 [2.000] 12.4777 [0.000] 15.2306 [0.000] +[kpt 3 0 2] 15.3370 [0.000] 16.5817 [0.000] 16.6634 [0.000] 16.6980 [0.000] 16.9235 [0.000] +[kpt 3 0 3] 17.1352 [0.000] 19.9468 [0.000] 20.1178 [0.000] 26.9786 [0.000] 29.6950 [0.000] +[kpt 3 0 4] 30.2622 [0.000] 30.7295 [0.000] 31.9771 [0.000] 32.6716 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 0 0] -6.6351 [2.000] -6.5647 [2.000] -5.7179 [2.000] -5.6866 [2.000] -2.9885 [2.000] -[kpt 4 0 1] -2.9183 [2.000] 5.5186 [2.000] 5.9844 [2.000] 7.8038 [0.000] 7.8971 [0.000] -[kpt 4 0 2] 17.7151 [0.000] 17.8120 [0.000] 18.8035 [0.000] 19.4837 [0.000] 19.8230 [0.000] -[kpt 4 0 3] 20.4504 [0.000] 22.5448 [0.000] 23.4703 [0.000] 25.5274 [0.000] 25.9408 [0.000] -[kpt 4 0 4] 27.5613 [0.000] 28.1090 [0.000] 29.8287 [0.000] 30.9341 [0.000] +[kpt 4 0 0] -6.6179 [2.000] -6.5478 [2.000] -5.7579 [2.000] -5.7265 [2.000] -2.9846 [2.000] +[kpt 4 0 1] -2.9146 [2.000] 5.5272 [2.000] 5.9924 [2.000] 7.7874 [0.000] 7.8820 [0.000] +[kpt 4 0 2] 17.7103 [0.000] 17.8167 [0.000] 18.8245 [0.000] 19.5145 [0.000] 19.8241 [0.000] +[kpt 4 0 3] 20.4497 [0.000] 22.5311 [0.000] 23.4559 [0.000] 25.5192 [0.000] 25.9362 [0.000] +[kpt 4 0 4] 27.5475 [0.000] 28.1011 [0.000] 29.8282 [0.000] 30.9529 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 0 0] -9.5264 [2.000] -9.3619 [2.000] -3.9548 [2.000] -3.8528 [2.000] 0.6757 [2.000] -[kpt 5 0 1] 0.7124 [2.000] 2.4733 [2.000] 3.5461 [2.000] 10.3548 [0.000] 11.0315 [0.000] -[kpt 5 0 2] 14.3290 [0.000] 14.5654 [0.000] 16.0593 [0.000] 19.2948 [0.000] 21.6982 [0.000] -[kpt 5 0 3] 23.1993 [0.000] 24.3826 [0.000] 24.4043 [0.000] 25.2496 [0.000] 26.4260 [0.000] -[kpt 5 0 4] 28.0088 [0.000] 29.0342 [0.000] 29.7325 [0.000] 30.4537 [0.000] +[kpt 5 0 0] -9.5493 [2.000] -9.3849 [2.000] -3.9901 [2.000] -3.8882 [2.000] 0.6926 [2.000] +[kpt 5 0 1] 0.7291 [2.000] 2.4563 [2.000] 3.5292 [2.000] 10.3345 [0.000] 11.0118 [0.000] +[kpt 5 0 2] 14.3471 [0.000] 14.5837 [0.000] 16.0406 [0.000] 19.2794 [0.000] 21.6833 [0.000] +[kpt 5 0 3] 23.1899 [0.000] 24.3893 [0.000] 24.4104 [0.000] 25.2387 [0.000] 26.4147 [0.000] +[kpt 5 0 4] 28.0207 [0.000] 29.0117 [0.000] 29.7145 [0.000] 30.4664 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 2/20 scf: 0/20 step time: 0.62 scf time: 0.74 secs RMS[dV]: 4.59e-03 ] + quench: [md: 2/20 scf: 0/20 step time: 0.38 scf time: 0.45 secs RMS[dV]: 6.47e-03 ] -average potential = 1.29e-16 +average potential = 1.15e-16 Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps @@ -1652,193 +1721,172 @@ Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -FERMI ENERGY = 6.00231293 eV -@@ EIGENVALUE SUM = -1.356145 Ha -@@ ION_ION = -16.921415 Ha -@@ ELECTROSTATIC = -6.622450 Ha -@@ VXC = -9.364127 Ha -@@ EXC = -8.557883 Ha -@@ TOTAL ENERGY = -24.093765 Ha -@@ estimated error = 1.32e-03 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 6.00939329 eV +@@ EIGENVALUE SUM = -1.362454 Ha +@@ ION_ION = -16.919531 Ha +@@ ELECTROSTATIC = -6.624836 Ha +@@ VXC = -9.365166 Ha +@@ EXC = -8.559203 Ha +@@ TOTAL ENERGY = -24.100859 Ha +@@ estimated error = 3.54e-03 Ha +Charge normalization constant -1.0: -5.107026e-15 Charge density mixing: Pulay - quench: [md: 2/20 scf: 1/20 step time: 0.61 scf time: 1.36 secs RMS[dV]: 9.26e-03 ] + quench: [md: 2/20 scf: 1/20 step time: 0.48 scf time: 0.93 secs RMS[dV]: 1.15e-02 ] -average potential = 2.58e-16 -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps +average potential = -2.06e-16 +Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 2 steps +Davidson converged in 1 steps +Davidson converged in 1 steps Davidson converged in 2 steps -FERMI ENERGY = 6.10634512 eV -@@ EIGENVALUE SUM = -1.263392 Ha -@@ ION_ION = -16.921415 Ha -@@ ELECTROSTATIC = -6.720468 Ha -@@ VXC = -9.395225 Ha -@@ EXC = -8.583304 Ha -@@ TOTAL ENERGY = -24.093353 Ha -@@ estimated error = 9.66e-04 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 6.13831678 eV +@@ EIGENVALUE SUM = -1.243721 Ha +@@ ION_ION = -16.919531 Ha +@@ ELECTROSTATIC = -6.750639 Ha +@@ VXC = -9.404171 Ha +@@ EXC = -8.591064 Ha +@@ TOTAL ENERGY = -24.100784 Ha +@@ estimated error = 2.77e-03 Ha +Charge normalization constant -1.0: 3.552714e-15 Charge density mixing: Pulay - quench: [md: 2/20 scf: 2/20 step time: 0.68 scf time: 2.03 secs RMS[dV]: 5.13e-03 ] + quench: [md: 2/20 scf: 2/20 step time: 0.41 scf time: 1.34 secs RMS[dV]: 7.15e-03 ] -average potential = -5.21e-17 -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 4 steps -Davidson converged in 3 steps +average potential = -2.19e-17 +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps -FERMI ENERGY = 6.11172092 eV -@@ EIGENVALUE SUM = -1.258438 Ha -@@ ION_ION = -16.921415 Ha -@@ ELECTROSTATIC = -6.725814 Ha -@@ VXC = -9.396955 Ha -@@ EXC = -8.584648 Ha -@@ TOTAL ENERGY = -24.093360 Ha -@@ estimated error = 5.12e-06 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 6.12518366 eV +@@ EIGENVALUE SUM = -1.254653 Ha +@@ ION_ION = -16.919531 Ha +@@ ELECTROSTATIC = -6.739271 Ha +@@ VXC = -9.400588 Ha +@@ EXC = -8.587965 Ha +@@ TOTAL ENERGY = -24.100832 Ha +@@ estimated error = 9.68e-05 Ha +Charge normalization constant -1.0: -4.440892e-15 Charge density mixing: Pulay - quench: [md: 2/20 scf: 3/20 step time: 0.98 scf time: 3.02 secs RMS[dV]: 3.58e-04 ] + quench: [md: 2/20 scf: 3/20 step time: 0.53 scf time: 1.87 secs RMS[dV]: 1.84e-03 ] -average potential = -1.11e-16 -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps +average potential = -1.64e-17 +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps -FERMI ENERGY = 6.10840339 eV -@@ EIGENVALUE SUM = -1.260968 Ha -@@ ION_ION = -16.921415 Ha -@@ ELECTROSTATIC = -6.723356 Ha -@@ VXC = -9.396233 Ha -@@ EXC = -8.583854 Ha -@@ TOTAL ENERGY = -24.093359 Ha -@@ estimated error = 4.34e-06 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 6.10793699 eV +@@ EIGENVALUE SUM = -1.269163 Ha +@@ ION_ION = -16.919531 Ha +@@ ELECTROSTATIC = -6.724165 Ha +@@ VXC = -9.395823 Ha +@@ EXC = -8.583853 Ha +@@ TOTAL ENERGY = -24.100890 Ha +@@ estimated error = 2.91e-05 Ha +Charge normalization constant -1.0: 1.332268e-15 Charge density mixing: Pulay - quench: [md: 2/20 scf: 4/20 step time: 0.63 scf time: 3.65 secs RMS[dV]: 3.53e-04 ] + quench: [md: 2/20 scf: 4/20 step time: 0.52 scf time: 2.39 secs RMS[dV]: 7.41e-04 ] -average potential = -7.68e-17 -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps +average potential = -1.04e-16 +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 4 steps +Davidson converged in 3 steps -FERMI ENERGY = 6.10811305 eV -@@ EIGENVALUE SUM = -1.260893 Ha -@@ ION_ION = -16.921415 Ha -@@ ELECTROSTATIC = -6.723612 Ha -@@ VXC = -9.396363 Ha -@@ EXC = -8.583803 Ha -@@ TOTAL ENERGY = -24.093360 Ha -@@ estimated error = 7.97e-07 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 6.10881106 eV +@@ EIGENVALUE SUM = -1.268363 Ha +@@ ION_ION = -16.919531 Ha +@@ ELECTROSTATIC = -6.725023 Ha +@@ VXC = -9.396079 Ha +@@ EXC = -8.584051 Ha +@@ TOTAL ENERGY = -24.100891 Ha +@@ estimated error = 1.58e-07 Ha +Charge normalization constant -1.0: 8.881784e-16 Charge density mixing: Pulay KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 5 0] -11.4951 [2.000] -11.2983 [2.000] 0.0797 [2.000] 0.7366 [2.000] 0.7677 [2.000] -[kpt 0 5 1] 1.3850 [2.000] 1.8365 [2.000] 1.8583 [2.000] 13.3743 [0.000] 15.0298 [0.000] -[kpt 0 5 2] 15.3102 [0.000] 16.2159 [0.000] 16.3941 [0.000] 17.3674 [0.000] 17.8876 [0.000] -[kpt 0 5 3] 17.9663 [0.000] 22.1091 [0.000] 22.3049 [0.000] 26.2704 [0.000] 26.8302 [0.000] -[kpt 0 5 4] 29.5361 [0.000] 31.0241 [0.000] 31.5544 [0.000] 33.2657 [0.000] +[kpt 0 5 0] -11.5188 [2.000] -11.3221 [2.000] 0.0586 [2.000] 0.7374 [2.000] 0.7684 [2.000] +[kpt 0 5 1] 1.3636 [2.000] 1.8277 [2.000] 1.8494 [2.000] 13.3530 [0.000] 15.0296 [0.000] +[kpt 0 5 2] 15.3096 [0.000] 16.2115 [0.000] 16.3901 [0.000] 17.3480 [0.000] 17.8724 [0.000] +[kpt 0 5 3] 17.9510 [0.000] 22.1158 [0.000] 22.3116 [0.000] 26.2724 [0.000] 26.8186 [0.000] +[kpt 0 5 4] 29.5282 [0.000] 31.0276 [0.000] 31.5594 [0.000] 33.2588 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 5 0] -7.9689 [2.000] -7.8213 [2.000] -5.1182 [2.000] -5.0065 [2.000] -0.4881 [2.000] -[kpt 1 5 1] -0.4312 [2.000] 4.0121 [2.000] 4.8528 [2.000] 8.9425 [0.000] 9.5081 [0.000] -[kpt 1 5 2] 15.8501 [0.000] 16.1604 [0.000] 17.5579 [0.000] 19.3218 [0.000] 20.4129 [0.000] -[kpt 1 5 3] 21.3383 [0.000] 23.6611 [0.000] 24.6705 [0.000] 26.0283 [0.000] 27.4747 [0.000] -[kpt 1 5 4] 28.9071 [0.000] 29.6465 [0.000] 30.1229 [0.000] 31.5366 [0.000] +[kpt 1 5 0] -7.9904 [2.000] -7.8429 [2.000] -5.1195 [2.000] -5.0078 [2.000] -0.4931 [2.000] +[kpt 1 5 1] -0.4363 [2.000] 3.9952 [2.000] 4.8375 [2.000] 8.9401 [0.000] 9.5068 [0.000] +[kpt 1 5 2] 15.8395 [0.000] 16.1495 [0.000] 17.5406 [0.000] 19.3158 [0.000] 20.4106 [0.000] +[kpt 1 5 3] 21.3358 [0.000] 23.6567 [0.000] 24.6649 [0.000] 26.0257 [0.000] 27.4778 [0.000] +[kpt 1 5 4] 28.9135 [0.000] 29.6489 [0.000] 30.1249 [0.000] 31.5387 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 5 0] -10.0454 [2.000] -9.8670 [2.000] -2.0696 [2.000] -1.9918 [2.000] 0.3124 [2.000] -[kpt 2 5 1] 0.3600 [2.000] 1.7879 [2.000] 2.9804 [2.000] 11.9475 [0.000] 12.4228 [0.000] -[kpt 2 5 2] 15.0863 [0.000] 16.2324 [0.000] 16.5415 [0.000] 18.4758 [0.000] 20.1059 [0.000] -[kpt 2 5 3] 20.5342 [0.000] 22.9225 [0.000] 24.4148 [0.000] 25.3027 [0.000] 26.0212 [0.000] -[kpt 2 5 4] 28.7863 [0.000] 29.3353 [0.000] 30.3968 [0.000] 32.4551 [0.000] +[kpt 2 5 0] -10.0687 [2.000] -9.8904 [2.000] -2.0718 [2.000] -1.9943 [2.000] 0.2980 [2.000] +[kpt 2 5 1] 0.3455 [2.000] 1.7675 [2.000] 2.9600 [2.000] 11.9439 [0.000] 12.4181 [0.000] +[kpt 2 5 2] 15.0661 [0.000] 16.2308 [0.000] 16.5399 [0.000] 18.4573 [0.000] 20.1110 [0.000] +[kpt 2 5 3] 20.5393 [0.000] 22.9131 [0.000] 24.4078 [0.000] 25.2965 [0.000] 26.0147 [0.000] +[kpt 2 5 4] 28.7853 [0.000] 29.3269 [0.000] 30.3850 [0.000] 32.4517 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 5 0] -12.2310 [2.000] -12.0248 [2.000] -0.8042 [2.000] 0.5458 [2.000] 2.5767 [2.000] -[kpt 3 5 1] 2.6105 [2.000] 3.2424 [2.000] 3.2670 [2.000] 12.4992 [0.000] 15.4181 [0.000] -[kpt 3 5 2] 15.5296 [0.000] 16.6405 [0.000] 16.8795 [0.000] 16.9156 [0.000] 17.0939 [0.000] -[kpt 3 5 3] 17.3110 [0.000] 20.1424 [0.000] 20.3194 [0.000] 27.0531 [0.000] 29.7679 [0.000] -[kpt 3 5 4] 30.4004 [0.000] 30.8739 [0.000] 31.9896 [0.000] 32.7289 [0.000] +[kpt 3 5 0] -12.2550 [2.000] -12.0489 [2.000] -0.8258 [2.000] 0.5238 [2.000] 2.5603 [2.000] +[kpt 3 5 1] 2.5941 [2.000] 3.2440 [2.000] 3.2686 [2.000] 12.4772 [0.000] 15.4131 [0.000] +[kpt 3 5 2] 15.5246 [0.000] 16.6195 [0.000] 16.8851 [0.000] 16.9212 [0.000] 17.0886 [0.000] +[kpt 3 5 3] 17.3061 [0.000] 20.1390 [0.000] 20.3159 [0.000] 27.0308 [0.000] 29.7556 [0.000] +[kpt 3 5 4] 30.3961 [0.000] 30.8701 [0.000] 31.9961 [0.000] 32.7171 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 5 0] -6.4311 [2.000] -6.3587 [2.000] -5.5111 [2.000] -5.4788 [2.000] -2.7741 [2.000] -[kpt 4 5 1] -2.7017 [2.000] 5.6326 [2.000] 6.1081 [2.000] 7.9286 [0.000] 8.0227 [0.000] -[kpt 4 5 2] 17.7445 [0.000] 17.8610 [0.000] 18.9448 [0.000] 19.6747 [0.000] 19.8865 [0.000] -[kpt 4 5 3] 20.5028 [0.000] 22.7147 [0.000] 23.6385 [0.000] 25.6306 [0.000] 26.0018 [0.000] -[kpt 4 5 4] 27.6505 [0.000] 28.2602 [0.000] 29.9016 [0.000] 31.0710 [0.000] +[kpt 4 5 0] -6.4311 [2.000] -6.3587 [2.000] -5.5154 [2.000] -5.4835 [2.000] -2.7900 [2.000] +[kpt 4 5 1] -2.7179 [2.000] 5.6338 [2.000] 6.1088 [2.000] 7.9198 [0.000] 8.0161 [0.000] +[kpt 4 5 2] 17.7398 [0.000] 17.8567 [0.000] 18.9552 [0.000] 19.6926 [0.000] 19.8871 [0.000] +[kpt 4 5 3] 20.5003 [0.000] 22.7077 [0.000] 23.6301 [0.000] 25.6217 [0.000] 25.9986 [0.000] +[kpt 4 5 4] 27.6418 [0.000] 28.2510 [0.000] 29.8981 [0.000] 31.0761 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 5 0] -9.3333 [2.000] -9.1641 [2.000] -3.7438 [2.000] -3.6387 [2.000] 0.9126 [2.000] -[kpt 5 5 1] 0.9503 [2.000] 2.5727 [2.000] 3.6684 [2.000] 10.4706 [0.000] 11.1661 [0.000] -[kpt 5 5 2] 14.5018 [0.000] 14.7423 [0.000] 16.0700 [0.000] 19.3408 [0.000] 21.7611 [0.000] -[kpt 5 5 3] 23.2716 [0.000] 24.6223 [0.000] 24.6448 [0.000] 25.4245 [0.000] 26.5436 [0.000] -[kpt 5 5 4] 28.0325 [0.000] 29.1615 [0.000] 29.8180 [0.000] 30.4955 [0.000] +[kpt 5 5 0] -9.3566 [2.000] -9.1875 [2.000] -3.7647 [2.000] -3.6597 [2.000] 0.9137 [2.000] +[kpt 5 5 1] 0.9514 [2.000] 2.5520 [2.000] 3.6475 [2.000] 10.4564 [0.000] 11.1526 [0.000] +[kpt 5 5 2] 14.5048 [0.000] 14.7446 [0.000] 16.0506 [0.000] 19.3247 [0.000] 21.7471 [0.000] +[kpt 5 5 3] 23.2619 [0.000] 24.6313 [0.000] 24.6539 [0.000] 25.4183 [0.000] 26.5333 [0.000] +[kpt 5 5 4] 28.0383 [0.000] 29.1512 [0.000] 29.8044 [0.000] 30.5004 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 2/20 scf: 5/20 step time: 0.62 scf time: 4.27 secs RMS[dV]: 2.48e-04 ] + quench: [md: 2/20 scf: 5/20 step time: 0.62 scf time: 3.01 secs RMS[dV]: 7.67e-05 ] -average potential = 2.47e-17 -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps - -FERMI ENERGY = 6.10837860 eV -@@ EIGENVALUE SUM = -1.260643 Ha -@@ ION_ION = -16.921415 Ha -@@ ELECTROSTATIC = -6.723890 Ha -@@ VXC = -9.396458 Ha -@@ EXC = -8.583871 Ha -@@ TOTAL ENERGY = -24.093360 Ha -@@ estimated error = 4.52e-08 Ha -Charge normalization constant: 1.000000 -Charge density mixing: Pulay - quench: [md: 2/20 scf: 6/20 step time: 0.86 scf time: 5.13 secs RMS[dV]: 4.16e-05 ] - - -average potential = -2.54e-16 +average potential = -7.68e-17 Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps @@ -1846,165 +1894,186 @@ Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -FERMI ENERGY = 6.10814375 eV -@@ EIGENVALUE SUM = -1.260848 Ha -@@ ION_ION = -16.921415 Ha -@@ ELECTROSTATIC = -6.723681 Ha -@@ VXC = -9.396396 Ha -@@ EXC = -8.583812 Ha -@@ TOTAL ENERGY = -24.093360 Ha -@@ estimated error = 2.37e-08 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 6.10935398 eV +@@ EIGENVALUE SUM = -1.267783 Ha +@@ ION_ION = -16.919531 Ha +@@ ELECTROSTATIC = -6.725685 Ha +@@ VXC = -9.396240 Ha +@@ EXC = -8.584132 Ha +@@ TOTAL ENERGY = -24.100891 Ha +@@ estimated error = 7.94e-08 Ha +Charge normalization constant -1.0: -1.110223e-15 Charge density mixing: Pulay - quench: [md: 2/20 scf: 7/20 step time: 0.60 scf time: 5.72 secs RMS[dV]: 2.42e-05 ] + quench: [md: 2/20 scf: 6/20 step time: 0.34 scf time: 3.34 secs RMS[dV]: 5.61e-05 ] -average potential = -1.00e-16 -Davidson converged in 2 steps +average potential = -1.10e-17 +Davidson converged in 1 steps Davidson converged in 1 steps -Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 1 steps Davidson converged in 1 steps +Davidson converged in 2 steps -FERMI ENERGY = 6.10823556 eV -@@ EIGENVALUE SUM = -1.260832 Ha -@@ ION_ION = -16.921415 Ha -@@ ELECTROSTATIC = -6.723718 Ha -@@ VXC = -9.396422 Ha -@@ EXC = -8.583817 Ha -@@ TOTAL ENERGY = -24.093360 Ha -@@ estimated error = 8.46e-09 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 6.10892590 eV +@@ EIGENVALUE SUM = -1.268137 Ha +@@ ION_ION = -16.919531 Ha +@@ ELECTROSTATIC = -6.725324 Ha +@@ VXC = -9.396116 Ha +@@ EXC = -8.584014 Ha +@@ TOTAL ENERGY = -24.100892 Ha +@@ estimated error = 2.00e-08 Ha +Charge normalization constant -1.0: 1.554312e-15 Charge density mixing: Pulay - quench: [md: 2/20 scf: 8/20 step time: 0.68 scf time: 6.41 secs RMS[dV]: 3.78e-05 ] + quench: [md: 2/20 scf: 7/20 step time: 0.42 scf time: 3.76 secs RMS[dV]: 1.74e-05 ] +average potential = -9.32e-17 +Davidson converged in 2 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps - Convergence criterion reached: Energy variation (1.57e-10) is lower than threshold (1.00e-09) +FERMI ENERGY = 6.10901843 eV +@@ EIGENVALUE SUM = -1.268065 Ha +@@ ION_ION = -16.919531 Ha +@@ ELECTROSTATIC = -6.725402 Ha +@@ VXC = -9.396140 Ha +@@ EXC = -8.584034 Ha +@@ TOTAL ENERGY = -24.100892 Ha +@@ estimated error = 1.17e-09 Ha +Charge normalization constant -1.0: 1.554312e-15 +Charge density mixing: Pulay + quench: [md: 2/20 scf: 8/20 step time: 0.54 scf time: 4.30 secs RMS[dV]: 6.08e-06 ] + + + + Convergence criterion reached: Energy variation (6.78e-10) is lower than threshold (1.00e-09) potential convergence has been achieved. stopping ... -[ 2 9 33 31 ] Quench.cpp: final total energy = -24.09335972 Ha +[ 2 9 36 23 ] Quench.cpp: final total energy = -24.10089166 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 9 0] -11.4950 [2.000] -11.2982 [2.000] 0.0801 [2.000] 0.7366 [2.000] 0.7677 [2.000] -[kpt 0 9 1] 1.3853 [2.000] 1.8365 [2.000] 1.8583 [2.000] 13.3750 [0.000] 15.0299 [0.000] -[kpt 0 9 2] 15.3103 [0.000] 16.2160 [0.000] 16.3943 [0.000] 17.3681 [0.000] 17.8876 [0.000] -[kpt 0 9 3] 17.9663 [0.000] 22.1091 [0.000] 22.3049 [0.000] 26.2713 [0.000] 26.8310 [0.000] -[kpt 0 9 4] 29.5366 [0.000] 31.0247 [0.000] 31.5551 [0.000] 33.2663 [0.000] +[kpt 0 9 0] -11.5182 [2.000] -11.3215 [2.000] 0.0590 [2.000] 0.7379 [2.000] 0.7689 [2.000] +[kpt 0 9 1] 1.3640 [2.000] 1.8283 [2.000] 1.8500 [2.000] 13.3535 [0.000] 15.0297 [0.000] +[kpt 0 9 2] 15.3097 [0.000] 16.2122 [0.000] 16.3908 [0.000] 17.3486 [0.000] 17.8729 [0.000] +[kpt 0 9 3] 17.9515 [0.000] 22.1161 [0.000] 22.3118 [0.000] 26.2733 [0.000] 26.8194 [0.000] +[kpt 0 9 4] 29.5286 [0.000] 31.0282 [0.000] 31.5601 [0.000] 33.2594 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 9 0] -7.9688 [2.000] -7.8213 [2.000] -5.1181 [2.000] -5.0064 [2.000] -0.4881 [2.000] -[kpt 1 9 1] -0.4312 [2.000] 4.0124 [2.000] 4.8530 [2.000] 8.9428 [0.000] 9.5083 [0.000] -[kpt 1 9 2] 15.8504 [0.000] 16.1606 [0.000] 17.5587 [0.000] 19.3226 [0.000] 20.4136 [0.000] -[kpt 1 9 3] 21.3391 [0.000] 23.6612 [0.000] 24.6708 [0.000] 26.0285 [0.000] 27.4752 [0.000] -[kpt 1 9 4] 28.9071 [0.000] 29.6467 [0.000] 30.1231 [0.000] 31.5370 [0.000] +[kpt 1 9 0] -7.9899 [2.000] -7.8424 [2.000] -5.1188 [2.000] -5.0071 [2.000] -0.4925 [2.000] +[kpt 1 9 1] -0.4357 [2.000] 3.9954 [2.000] 4.8378 [2.000] 8.9405 [0.000] 9.5070 [0.000] +[kpt 1 9 2] 15.8400 [0.000] 16.1499 [0.000] 17.5411 [0.000] 19.3165 [0.000] 20.4113 [0.000] +[kpt 1 9 3] 21.3365 [0.000] 23.6572 [0.000] 24.6655 [0.000] 26.0262 [0.000] 27.4783 [0.000] +[kpt 1 9 4] 28.9137 [0.000] 29.6493 [0.000] 30.1254 [0.000] 31.5392 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 9 0] -10.0453 [2.000] -9.8669 [2.000] -2.0695 [2.000] -1.9918 [2.000] 0.3124 [2.000] -[kpt 2 9 1] 0.3601 [2.000] 1.7881 [2.000] 2.9806 [2.000] 11.9477 [0.000] 12.4230 [0.000] -[kpt 2 9 2] 15.0870 [0.000] 16.2326 [0.000] 16.5418 [0.000] 18.4765 [0.000] 20.1060 [0.000] -[kpt 2 9 3] 20.5342 [0.000] 22.9234 [0.000] 24.4153 [0.000] 25.3028 [0.000] 26.0214 [0.000] -[kpt 2 9 4] 28.7869 [0.000] 29.3357 [0.000] 30.3973 [0.000] 32.4555 [0.000] +[kpt 2 9 0] -10.0681 [2.000] -9.8898 [2.000] -2.0711 [2.000] -1.9936 [2.000] 0.2985 [2.000] +[kpt 2 9 1] 0.3459 [2.000] 1.7678 [2.000] 2.9602 [2.000] 11.9441 [0.000] 12.4183 [0.000] +[kpt 2 9 2] 15.0665 [0.000] 16.2314 [0.000] 16.5404 [0.000] 18.4578 [0.000] 20.1114 [0.000] +[kpt 2 9 3] 20.5397 [0.000] 22.9140 [0.000] 24.4085 [0.000] 25.2970 [0.000] 26.0153 [0.000] +[kpt 2 9 4] 28.7858 [0.000] 29.3274 [0.000] 30.3854 [0.000] 32.4522 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 9 0] -12.2309 [2.000] -12.0246 [2.000] -0.8039 [2.000] 0.5461 [2.000] 2.5767 [2.000] -[kpt 3 9 1] 2.6105 [2.000] 3.2424 [2.000] 3.2670 [2.000] 12.4999 [0.000] 15.4181 [0.000] -[kpt 3 9 2] 15.5296 [0.000] 16.6412 [0.000] 16.8795 [0.000] 16.9155 [0.000] 17.0940 [0.000] -[kpt 3 9 3] 17.3111 [0.000] 20.1424 [0.000] 20.3194 [0.000] 27.0537 [0.000] 29.7689 [0.000] -[kpt 3 9 4] 30.4015 [0.000] 30.8750 [0.000] 31.9900 [0.000] 32.7295 [0.000] +[kpt 3 9 0] -12.2544 [2.000] -12.0483 [2.000] -0.8255 [2.000] 0.5242 [2.000] 2.5609 [2.000] +[kpt 3 9 1] 2.5946 [2.000] 3.2445 [2.000] 3.2691 [2.000] 12.4777 [0.000] 15.4137 [0.000] +[kpt 3 9 2] 15.5252 [0.000] 16.6200 [0.000] 16.8858 [0.000] 16.9218 [0.000] 17.0887 [0.000] +[kpt 3 9 3] 17.3062 [0.000] 20.1392 [0.000] 20.3161 [0.000] 27.0314 [0.000] 29.7565 [0.000] +[kpt 3 9 4] 30.3971 [0.000] 30.8712 [0.000] 31.9965 [0.000] 32.7177 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 9 0] -6.4311 [2.000] -6.3587 [2.000] -5.5110 [2.000] -5.4787 [2.000] -2.7740 [2.000] -[kpt 4 9 1] -2.7016 [2.000] 5.6329 [2.000] 6.1082 [2.000] 7.9287 [0.000] 8.0230 [0.000] -[kpt 4 9 2] 17.7454 [0.000] 17.8618 [0.000] 18.9450 [0.000] 19.6749 [0.000] 19.8871 [0.000] -[kpt 4 9 3] 20.5037 [0.000] 22.7148 [0.000] 23.6390 [0.000] 25.6310 [0.000] 26.0022 [0.000] -[kpt 4 9 4] 27.6510 [0.000] 28.2607 [0.000] 29.9020 [0.000] 31.0708 [0.000] +[kpt 4 9 0] -6.4306 [2.000] -6.3582 [2.000] -5.5148 [2.000] -5.4828 [2.000] -2.7894 [2.000] +[kpt 4 9 1] -2.7172 [2.000] 5.6340 [2.000] 6.1090 [2.000] 7.9200 [0.000] 8.0164 [0.000] +[kpt 4 9 2] 17.7406 [0.000] 17.8575 [0.000] 18.9556 [0.000] 19.6931 [0.000] 19.8877 [0.000] +[kpt 4 9 3] 20.5010 [0.000] 22.7081 [0.000] 23.6307 [0.000] 25.6221 [0.000] 25.9989 [0.000] +[kpt 4 9 4] 27.6425 [0.000] 28.2517 [0.000] 29.8986 [0.000] 31.0758 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 9 0] -9.3332 [2.000] -9.1640 [2.000] -3.7438 [2.000] -3.6386 [2.000] 0.9126 [2.000] -[kpt 5 9 1] 0.9503 [2.000] 2.5730 [2.000] 3.6686 [2.000] 10.4709 [0.000] 11.1663 [0.000] -[kpt 5 9 2] 14.5020 [0.000] 14.7425 [0.000] 16.0708 [0.000] 19.3416 [0.000] 21.7617 [0.000] -[kpt 5 9 3] 23.2724 [0.000] 24.6222 [0.000] 24.6447 [0.000] 25.4248 [0.000] 26.5442 [0.000] -[kpt 5 9 4] 28.0329 [0.000] 29.1618 [0.000] 29.8185 [0.000] 30.4958 [0.000] +[kpt 5 9 0] -9.3560 [2.000] -9.1869 [2.000] -3.7641 [2.000] -3.6591 [2.000] 0.9142 [2.000] +[kpt 5 9 1] 0.9519 [2.000] 2.5523 [2.000] 3.6478 [2.000] 10.4567 [0.000] 11.1528 [0.000] +[kpt 5 9 2] 14.5054 [0.000] 14.7452 [0.000] 16.0512 [0.000] 19.3252 [0.000] 21.7476 [0.000] +[kpt 5 9 3] 23.2625 [0.000] 24.6318 [0.000] 24.6543 [0.000] 25.4187 [0.000] 26.5340 [0.000] +[kpt 5 9 4] 28.0388 [0.000] 29.1517 [0.000] 29.8049 [0.000] 30.5009 [0.000] Total charge in supercell = 16.00000000 stress Kinetic term in unit of kbar - 13316.558467 -0.000000 0.000000 - -0.000000 13316.558467 0.000000 - 0.000000 0.000000 14739.835055 + 13318.180255 0.000000 -0.000000 + 0.000000 13318.180255 -0.000000 + -0.000000 -0.000000 14741.446185 stress Loc term in unit of kbar - -19673.869352 -0.000000 0.000000 - -0.000000 -19673.869352 -0.000000 - 0.000000 -0.000000 23662.069750 + -19683.413801 -0.023534 -0.000029 + -0.023534 -19683.357988 -0.000088 + -0.000029 -0.000088 23674.710136 stress Nonlocal term in unit of kbar - -1343.849319 0.000000 0.000000 - 0.000000 -1343.849319 0.000000 - -0.000000 -0.000000 -1137.579325 + -1343.735482 0.000000 0.000000 + 0.000000 -1343.735482 0.000000 + 0.000000 0.000000 -1136.994562 stress Hartree term in unit of kbar - 7266.996781 0.000000 0.000000 - 0.000000 7266.996781 0.000000 - 0.000000 0.000000 -6248.602875 + 7270.464285 0.005261 0.000044 + 0.005261 7270.453555 0.000042 + 0.000044 0.000042 -6252.417855 stress XC term in unit of kbar - -1001.343768 0.000000 0.000000 - 0.000000 -1001.343768 0.000000 - 0.000000 0.000000 -1001.343768 + -1000.855538 0.000000 0.000000 + 0.000000 -1000.855538 0.000000 + 0.000000 0.000000 -1000.855538 stress XC gradcorr in unit of kbar - -58.197602 -0.010857 -0.014576 - -0.010857 -58.235228 -0.025225 - -0.014576 -0.025225 -175.221656 + -58.172933 -0.010586 -0.014568 + -0.010586 -58.211165 -0.025216 + -0.014568 -0.025216 -175.245375 stress XC Nlcc in unit of kbar - -2007.402446 -0.011883 -0.010690 - -0.011883 -2007.432232 -0.018532 - -0.010690 -0.018532 -1960.436848 + -2007.616207 -0.007255 -0.010670 + -0.007255 -2007.639381 -0.018506 + -0.010670 -0.018506 -1960.584479 stress Ewald term in unit of kbar - 3498.509743 0.000000 -0.000000 - 0.000000 3498.509743 0.000000 - -0.000000 0.000000 -27848.780865 + 3503.461798 0.000000 -0.000000 + 0.000000 3503.461798 -0.000000 + -0.000000 -0.000000 -27858.897516 stress total in unit of kbar - -2.631203 0.000000 0.000000 - 0.000000 -2.631203 0.000000 - -0.000000 -0.000000 29.939468 - volume and energy per atom = 8.84494046 -163.90341883 eV + -1.695784 0.000000 0.000000 + 0.000000 -1.695784 0.000000 + 0.000000 0.000000 31.160996 + volume and energy per atom = 8.84386593 -163.95465744 eV - Vdd took 0.000105 seconds + Vdd took 0.000079 seconds WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.9 Mb -WriteData: writing took 0.0 seconds, writing speed 70.722 Mbps +WriteData: total size of each of the 16 files = 2.9 Mb +WriteData: writing took 0.0 seconds, writing speed 69.006 Mbps WriteRestart: writing took 0.1 seconds @@ -2013,10 +2082,10 @@ WriteRestart: writing took 0.1 seconds Charge analysis using: Voronoi Deformation Density @ION Ion Species X Y Z Charge FX FY FZ Movable -@ION 1 C 0.3867642 0.6698952 3.1634215 -0.006 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 2 C 0.3867642 3.3494759 3.1634215 0.008 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 3 C 0.3867642 0.6698952 9.4902644 -0.007 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 4 C 2.7073492 2.0096856 9.4902644 0.005 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 1 C 0.3867642 0.6698952 3.1634215 -0.003 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 2 C 0.3867642 3.3494759 3.1634215 0.004 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 3 C 0.3867642 0.6698952 9.4902644 -0.012 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 4 C 2.7073492 2.0096856 9.4902644 0.010 0.0000000 0.0000000 0.0000000 1 1 1 mean FX = 0.00000000 Ha/a0 mean FY = 0.00000000 Ha/a0 @@ -2027,38 +2096,38 @@ WriteRestart: writing took 0.1 seconds max FZ = 0.00000000 Ha/a0 (ion 1) max F[x,y,z] = 0.00000000 Ha/a0 max |F| = 0.00000000 Ha/a0 (ion 1) -[ 2 9 33 32 ] write_force.cpp: tolerance = 0.00250000 Ha/a0 +[ 2 9 36 23 ] write_force.cpp: tolerance = 0.00250000 Ha/a0 cell forces (Ha/bohr) - -0.0004580 0.0000000 0.0000000 - 0.0002290 -0.0003967 0.0000000 - -0.0000000 -0.0000000 0.0019151 + -0.0002952 0.0000000 0.0000000 + 0.0001476 -0.0002556 0.0000000 + 0.0000000 0.0000000 0.0019929 WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.9 Mb -WriteData: writing took 0.0 seconds, writing speed 71.549 Mbps -WriteRestart: writing took 0.0 seconds +WriteData: total size of each of the 16 files = 2.9 Mb +WriteData: writing took 0.0 seconds, writing speed 69.628 Mbps +WriteRestart: writing took 0.1 seconds spin flag =0 read_data: psi grid = 24 24 72 -read_data: pe grid = 3 2 2 -read_data: grid_size = 3456 +read_data: pe grid = 4 2 2 +read_data: grid_size = 2592 read_data: fine = 2 2 2 -read_data: fgrid_size = 27648 +read_data: fgrid_size = 20736 read_data: gamma = 0 read_data: nk = 6 read_data: ns = 24 relax: ---------- [rlx: 3/20] ---------- -bfgs: New volume = 240.464238 +bfgs: New volume = 240.593351 - lattice a0: 4.66379862 0.00000000 0.00000000 - lattice a1: -2.33189931 4.03896808 0.00000000 - lattice a2: 0.00000000 0.00000000 12.76557221 + lattice a0: 4.66396236 0.00000000 0.00000000 + lattice a1: -2.33198118 4.03910989 0.00000000 + lattice a2: 0.00000000 0.00000000 12.77152965 bfgs: step accepted - bfgs: energy error = 3.850084e-04 + bfgs: energy error = 3.668498e-04 bfgs: gradient error = 0.000000e+00 - bfgs: cell grad error = 2.035244e-04 + bfgs: cell grad error = 2.118282e-04 Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps @@ -2066,449 +2135,449 @@ Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -FERMI ENERGY = 6.08526856 eV -@@ EIGENVALUE SUM = -1.252492 Ha -@@ ION_ION = -16.782975 Ha -@@ ELECTROSTATIC = -6.873593 Ha -@@ VXC = -9.410760 Ha -@@ EXC = -8.595494 Ha -@@ TOTAL ENERGY = -24.093794 Ha +FERMI ENERGY = 6.09100450 eV +@@ EIGENVALUE SUM = -1.257967 Ha +@@ ION_ION = -16.772581 Ha +@@ ELECTROSTATIC = -6.885362 Ha +@@ VXC = -9.412809 Ha +@@ EXC = -8.597668 Ha +@@ TOTAL ENERGY = -24.100769 Ha @@ estimated error = **************** -Charge normalization constant: 1.000000 +Charge normalization constant -1.0: 2.442491e-15 Charge density mixing: Pulay KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 0 0] -11.4722 [2.000] -11.2823 [2.000] 0.0713 [2.000] 0.7670 [2.000] 0.7968 [2.000] -[kpt 0 0 1] 1.3474 [2.000] 1.8698 [2.000] 1.8907 [2.000] 13.2460 [0.000] 15.0183 [0.000] -[kpt 0 0 2] 15.2906 [0.000] 16.2132 [0.000] 16.3941 [0.000] 17.2002 [0.000] 17.8864 [0.000] -[kpt 0 0 3] 17.9626 [0.000] 22.1041 [0.000] 22.2955 [0.000] 26.1876 [0.000] 26.6132 [0.000] -[kpt 0 0 4] 29.3521 [0.000] 30.9489 [0.000] 31.4863 [0.000] 33.1321 [0.000] +[kpt 0 0 0] -11.4944 [2.000] -11.3052 [2.000] 0.0511 [2.000] 0.7869 [2.000] 0.8168 [2.000] +[kpt 0 0 1] 1.3247 [2.000] 1.8444 [2.000] 1.8662 [2.000] 13.2178 [0.000] 15.0172 [0.000] +[kpt 0 0 2] 15.2881 [0.000] 16.1948 [0.000] 16.3795 [0.000] 17.1709 [0.000] 17.8580 [0.000] +[kpt 0 0 3] 17.9349 [0.000] 22.1229 [0.000] 22.3143 [0.000] 26.1767 [0.000] 26.5845 [0.000] +[kpt 0 0 4] 29.3378 [0.000] 30.9431 [0.000] 31.4847 [0.000] 33.1246 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 0 0] -7.9457 [2.000] -7.8035 [2.000] -5.0918 [2.000] -4.9843 [2.000] -0.4556 [2.000] -[kpt 1 0 1] -0.4010 [2.000] 4.0014 [2.000] 4.8232 [2.000] 8.9242 [0.000] 9.4789 [0.000] -[kpt 1 0 2] 15.8466 [0.000] 16.1472 [0.000] 17.4506 [0.000] 19.2312 [0.000] 20.3235 [0.000] -[kpt 1 0 3] 21.2438 [0.000] 23.6040 [0.000] 24.5945 [0.000] 25.9596 [0.000] 27.3689 [0.000] -[kpt 1 0 4] 28.8637 [0.000] 29.5494 [0.000] 30.0408 [0.000] 31.4290 [0.000] +[kpt 1 0 0] -7.9532 [2.000] -7.8098 [2.000] -5.1479 [2.000] -5.0384 [2.000] -0.4124 [2.000] +[kpt 1 0 1] -0.3575 [2.000] 3.9961 [2.000] 4.8227 [2.000] 8.8929 [0.000] 9.4534 [0.000] +[kpt 1 0 2] 15.8823 [0.000] 16.1835 [0.000] 17.4264 [0.000] 19.2124 [0.000] 20.3132 [0.000] +[kpt 1 0 3] 21.2344 [0.000] 23.5571 [0.000] 24.5596 [0.000] 25.9303 [0.000] 27.3630 [0.000] +[kpt 1 0 4] 28.8594 [0.000] 29.5356 [0.000] 30.0173 [0.000] 31.4206 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 0 0] -10.0223 [2.000] -9.8502 [2.000] -2.0420 [2.000] -1.9672 [2.000] 0.3447 [2.000] -[kpt 2 0 1] 0.3904 [2.000] 1.7787 [2.000] 2.9443 [2.000] 11.9336 [0.000] 12.3975 [0.000] -[kpt 2 0 2] 14.9670 [0.000] 16.2300 [0.000] 16.5295 [0.000] 18.3301 [0.000] 20.0979 [0.000] -[kpt 2 0 3] 20.5267 [0.000] 22.8523 [0.000] 24.3403 [0.000] 25.2547 [0.000] 25.9713 [0.000] -[kpt 2 0 4] 28.6707 [0.000] 29.1381 [0.000] 30.2590 [0.000] 32.3330 [0.000] +[kpt 2 0 0] -10.0431 [2.000] -9.8715 [2.000] -2.1242 [2.000] -2.0517 [2.000] 0.4195 [2.000] +[kpt 2 0 1] 0.4637 [2.000] 1.7651 [2.000] 2.9310 [2.000] 11.9029 [0.000] 12.3653 [0.000] +[kpt 2 0 2] 14.9509 [0.000] 16.2754 [0.000] 16.5662 [0.000] 18.3162 [0.000] 20.1199 [0.000] +[kpt 2 0 3] 20.5527 [0.000] 22.8482 [0.000] 24.3087 [0.000] 25.2001 [0.000] 25.8956 [0.000] +[kpt 2 0 4] 28.6344 [0.000] 29.0782 [0.000] 30.2399 [0.000] 32.3163 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 0 0] -12.2082 [2.000] -12.0091 [2.000] -0.8122 [2.000] 0.5077 [2.000] 2.6097 [2.000] -[kpt 3 0 1] 2.6420 [2.000] 3.2783 [2.000] 3.3018 [2.000] 12.3680 [0.000] 15.4211 [0.000] -[kpt 3 0 2] 15.5322 [0.000] 16.4638 [0.000] 16.8895 [0.000] 16.9241 [0.000] 17.0816 [0.000] -[kpt 3 0 3] 17.2919 [0.000] 20.1263 [0.000] 20.2979 [0.000] 26.7428 [0.000] 29.6472 [0.000] -[kpt 3 0 4] 30.3691 [0.000] 30.8313 [0.000] 31.9316 [0.000] 32.5828 [0.000] +[kpt 3 0 0] -12.2302 [2.000] -12.0319 [2.000] -0.8321 [2.000] 0.4853 [2.000] 2.5602 [2.000] +[kpt 3 0 1] 2.5916 [2.000] 3.3170 [2.000] 3.3396 [2.000] 12.3411 [0.000] 15.4285 [0.000] +[kpt 3 0 2] 15.5385 [0.000] 16.4331 [0.000] 16.8812 [0.000] 16.9157 [0.000] 17.0689 [0.000] +[kpt 3 0 3] 17.2788 [0.000] 20.1104 [0.000] 20.2807 [0.000] 26.7028 [0.000] 29.6288 [0.000] +[kpt 3 0 4] 30.3579 [0.000] 30.8213 [0.000] 31.9369 [0.000] 32.5549 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 0 0] -6.4084 [2.000] -6.3387 [2.000] -5.4868 [2.000] -5.4557 [2.000] -2.7444 [2.000] -[kpt 4 0 1] -2.6748 [2.000] 5.6212 [2.000] 6.0853 [2.000] 7.9084 [0.000] 7.9970 [0.000] -[kpt 4 0 2] 17.6826 [0.000] 17.7995 [0.000] 18.9151 [0.000] 19.6571 [0.000] 19.8036 [0.000] -[kpt 4 0 3] 20.4105 [0.000] 22.6626 [0.000] 23.5876 [0.000] 25.5399 [0.000] 25.8518 [0.000] -[kpt 4 0 4] 27.5333 [0.000] 28.1840 [0.000] 29.7089 [0.000] 30.9521 [0.000] +[kpt 4 0 0] -6.3905 [2.000] -6.3211 [2.000] -5.5284 [2.000] -5.4970 [2.000] -2.7352 [2.000] +[kpt 4 0 1] -2.6660 [2.000] 5.6281 [2.000] 6.0910 [2.000] 7.8886 [0.000] 7.9783 [0.000] +[kpt 4 0 2] 17.6711 [0.000] 17.7980 [0.000] 18.9303 [0.000] 19.6820 [0.000] 19.7980 [0.000] +[kpt 4 0 3] 20.4029 [0.000] 22.6406 [0.000] 23.5651 [0.000] 25.5207 [0.000] 25.8326 [0.000] +[kpt 4 0 4] 27.5079 [0.000] 28.1667 [0.000] 29.6931 [0.000] 30.9396 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 0 0] -9.3101 [2.000] -9.1470 [2.000] -3.7175 [2.000] -3.6164 [2.000] 0.9477 [2.000] -[kpt 5 0 1] 0.9837 [2.000] 2.5630 [2.000] 3.6341 [2.000] 10.4546 [0.000] 11.1351 [0.000] -[kpt 5 0 2] 14.4969 [0.000] 14.7273 [0.000] 15.9506 [0.000] 19.1984 [0.000] 21.6913 [0.000] -[kpt 5 0 3] 23.1878 [0.000] 24.6327 [0.000] 24.6546 [0.000] 25.3755 [0.000] 26.4217 [0.000] -[kpt 5 0 4] 27.9778 [0.000] 29.0440 [0.000] 29.6269 [0.000] 30.3994 [0.000] +[kpt 5 0 0] -9.3311 [2.000] -9.1685 [2.000] -3.7528 [2.000] -3.6521 [2.000] 0.9680 [2.000] +[kpt 5 0 1] 1.0039 [2.000] 2.5456 [2.000] 3.6153 [2.000] 10.4310 [0.000] 11.1109 [0.000] +[kpt 5 0 2] 14.5116 [0.000] 14.7416 [0.000] 15.9234 [0.000] 19.1721 [0.000] 21.6690 [0.000] +[kpt 5 0 3] 23.1699 [0.000] 24.6322 [0.000] 24.6534 [0.000] 25.3570 [0.000] 26.3992 [0.000] +[kpt 5 0 4] 27.9823 [0.000] 29.0066 [0.000] 29.5925 [0.000] 30.4025 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 3/20 scf: 0/20 step time: 0.58 scf time: 0.70 secs RMS[dV]: 9.97e-03 ] + quench: [md: 3/20 scf: 0/20 step time: 0.41 scf time: 0.48 secs RMS[dV]: 1.17e-02 ] -average potential = 4.52e-17 +average potential = -1.48e-16 +Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -Davidson converged in 2 steps Davidson converged in 1 steps -FERMI ENERGY = 6.07668455 eV -@@ EIGENVALUE SUM = -1.260014 Ha -@@ ION_ION = -16.782975 Ha -@@ ELECTROSTATIC = -6.865590 Ha -@@ VXC = -9.408250 Ha -@@ EXC = -8.593446 Ha -@@ TOTAL ENERGY = -24.093774 Ha -@@ estimated error = 2.80e-04 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 6.08080082 eV +@@ EIGENVALUE SUM = -1.266311 Ha +@@ ION_ION = -16.772581 Ha +@@ ELECTROSTATIC = -6.876404 Ha +@@ VXC = -9.409753 Ha +@@ EXC = -8.595168 Ha +@@ TOTAL ENERGY = -24.100712 Ha +@@ estimated error = 2.84e-03 Ha +Charge normalization constant -1.0: 3.330669e-15 Charge density mixing: Pulay - quench: [md: 3/20 scf: 1/20 step time: 0.60 scf time: 1.29 secs RMS[dV]: 4.40e-03 ] + quench: [md: 3/20 scf: 1/20 step time: 0.41 scf time: 0.89 secs RMS[dV]: 8.84e-03 ] -average potential = -1.81e-16 -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps +average potential = 7.95e-17 +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps -FERMI ENERGY = 6.02615932 eV -@@ EIGENVALUE SUM = -1.304706 Ha -@@ ION_ION = -16.782975 Ha -@@ ELECTROSTATIC = -6.818068 Ha -@@ VXC = -9.393409 Ha -@@ EXC = -8.581350 Ha -@@ TOTAL ENERGY = -24.093690 Ha -@@ estimated error = 2.07e-04 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 5.99862119 eV +@@ EIGENVALUE SUM = -1.334488 Ha +@@ ION_ION = -16.772581 Ha +@@ ELECTROSTATIC = -6.804187 Ha +@@ VXC = -9.386211 Ha +@@ EXC = -8.575941 Ha +@@ TOTAL ENERGY = -24.100987 Ha +@@ estimated error = 2.29e-03 Ha +Charge normalization constant -1.0: 2.664535e-15 Charge density mixing: Pulay - quench: [md: 3/20 scf: 2/20 step time: 0.71 scf time: 2.01 secs RMS[dV]: 2.55e-03 ] + quench: [md: 3/20 scf: 2/20 step time: 0.41 scf time: 1.30 secs RMS[dV]: 6.65e-03 ] -average potential = 8.22e-18 -Davidson converged in 3 steps -Davidson converged in 4 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 4 steps +average potential = 1.37e-16 +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps Davidson converged in 3 steps +Davidson converged in 2 steps -FERMI ENERGY = 6.02626614 eV -@@ EIGENVALUE SUM = -1.304619 Ha -@@ ION_ION = -16.782975 Ha -@@ ELECTROSTATIC = -6.818144 Ha -@@ VXC = -9.393420 Ha -@@ EXC = -8.581375 Ha -@@ TOTAL ENERGY = -24.093691 Ha -@@ estimated error = 9.33e-07 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 6.00275214 eV +@@ EIGENVALUE SUM = -1.330703 Ha +@@ ION_ION = -16.772581 Ha +@@ ELECTROSTATIC = -6.808172 Ha +@@ VXC = -9.387394 Ha +@@ EXC = -8.576938 Ha +@@ TOTAL ENERGY = -24.101002 Ha +@@ estimated error = 3.96e-05 Ha +Charge normalization constant -1.0: 6.661338e-16 Charge density mixing: Pulay - quench: [md: 3/20 scf: 3/20 step time: 1.01 scf time: 3.02 secs RMS[dV]: 1.47e-04 ] + quench: [md: 3/20 scf: 3/20 step time: 0.47 scf time: 1.77 secs RMS[dV]: 1.53e-03 ] -average potential = -2.55e-16 -Davidson converged in 1 steps -Davidson converged in 1 steps +average potential = 2.17e-16 Davidson converged in 1 steps Davidson converged in 1 steps +Davidson converged in 2 steps Davidson converged in 1 steps Davidson converged in 1 steps +Davidson converged in 2 steps -FERMI ENERGY = 6.02566488 eV -@@ EIGENVALUE SUM = -1.305140 Ha -@@ ION_ION = -16.782975 Ha -@@ ELECTROSTATIC = -6.817621 Ha -@@ VXC = -9.393269 Ha -@@ EXC = -8.581226 Ha -@@ TOTAL ENERGY = -24.093691 Ha -@@ estimated error = 9.78e-07 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 6.02238695 eV +@@ EIGENVALUE SUM = -1.312983 Ha +@@ ION_ION = -16.772581 Ha +@@ ELECTROSTATIC = -6.826775 Ha +@@ VXC = -9.392950 Ha +@@ EXC = -8.581641 Ha +@@ TOTAL ENERGY = -24.101030 Ha +@@ estimated error = 2.68e-05 Ha +Charge normalization constant -1.0: 1.998401e-15 Charge density mixing: Pulay - quench: [md: 3/20 scf: 4/20 step time: 0.58 scf time: 3.60 secs RMS[dV]: 1.30e-04 ] + quench: [md: 3/20 scf: 4/20 step time: 0.38 scf time: 2.16 secs RMS[dV]: 7.00e-04 ] -average potential = -1.95e-16 -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps +average potential = -3.84e-17 +Davidson converged in 2 steps +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 2 steps +Davidson converged in 3 steps +Davidson converged in 3 steps -FERMI ENERGY = 6.02592370 eV -@@ EIGENVALUE SUM = -1.304961 Ha -@@ ION_ION = -16.782975 Ha -@@ ELECTROSTATIC = -6.817564 Ha -@@ VXC = -9.393150 Ha -@@ EXC = -8.581342 Ha -@@ TOTAL ENERGY = -24.093692 Ha -@@ estimated error = 1.31e-06 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 6.01950610 eV +@@ EIGENVALUE SUM = -1.315511 Ha +@@ ION_ION = -16.772581 Ha +@@ ELECTROSTATIC = -6.824115 Ha +@@ VXC = -9.392145 Ha +@@ EXC = -8.580968 Ha +@@ TOTAL ENERGY = -24.101030 Ha +@@ estimated error = 5.40e-07 Ha +Charge normalization constant -1.0: -4.440892e-16 Charge density mixing: Pulay KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 5 0] -11.5606 [2.000] -11.3730 [2.000] 0.0264 [2.000] 0.6584 [2.000] 0.6878 [2.000] -[kpt 0 5 1] 1.2914 [2.000] 1.7589 [2.000] 1.7795 [2.000] 13.2387 [0.000] 14.9469 [0.000] -[kpt 0 5 2] 15.2160 [0.000] 16.1233 [0.000] 16.2994 [0.000] 17.1743 [0.000] 17.7911 [0.000] -[kpt 0 5 3] 17.8661 [0.000] 22.0083 [0.000] 22.1966 [0.000] 26.1625 [0.000] 26.5816 [0.000] -[kpt 0 5 4] 29.3339 [0.000] 30.9081 [0.000] 31.4376 [0.000] 33.0886 [0.000] +[kpt 0 5 0] -11.5876 [2.000] -11.4007 [2.000] 0.0019 [2.000] 0.6525 [2.000] 0.6818 [2.000] +[kpt 0 5 1] 1.2642 [2.000] 1.7441 [2.000] 1.7645 [2.000] 13.2075 [0.000] 14.9369 [0.000] +[kpt 0 5 2] 15.2050 [0.000] 16.1092 [0.000] 16.2854 [0.000] 17.1408 [0.000] 17.7646 [0.000] +[kpt 0 5 3] 17.8394 [0.000] 22.0013 [0.000] 22.1889 [0.000] 26.1529 [0.000] 26.5504 [0.000] +[kpt 0 5 4] 29.3105 [0.000] 30.8985 [0.000] 31.4288 [0.000] 33.0645 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 5 0] -8.0388 [2.000] -7.8985 [2.000] -5.1891 [2.000] -5.0831 [2.000] -0.5624 [2.000] -[kpt 1 5 1] -0.5086 [2.000] 3.9500 [2.000] 4.7636 [2.000] 8.8693 [0.000] 9.4171 [0.000] -[kpt 1 5 2] 15.7626 [0.000] 16.0602 [0.000] 17.4383 [0.000] 19.2044 [0.000] 20.2976 [0.000] -[kpt 1 5 3] 21.2165 [0.000] 23.5306 [0.000] 24.5247 [0.000] 25.8894 [0.000] 27.3097 [0.000] -[kpt 1 5 4] 28.7734 [0.000] 29.4951 [0.000] 29.9561 [0.000] 31.3646 [0.000] +[kpt 1 5 0] -8.0647 [2.000] -7.9248 [2.000] -5.1955 [2.000] -5.0898 [2.000] -0.5727 [2.000] +[kpt 1 5 1] -0.5192 [2.000] 3.9280 [2.000] 4.7415 [2.000] 8.8597 [0.000] 9.4074 [0.000] +[kpt 1 5 2] 15.7418 [0.000] 16.0383 [0.000] 17.4107 [0.000] 19.1873 [0.000] 20.2846 [0.000] +[kpt 1 5 3] 21.2027 [0.000] 23.5129 [0.000] 24.5047 [0.000] 25.8724 [0.000] 27.2968 [0.000] +[kpt 1 5 4] 28.7640 [0.000] 29.4808 [0.000] 29.9418 [0.000] 31.3512 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 5 0] -10.1126 [2.000] -9.9426 [2.000] -2.1446 [2.000] -2.0709 [2.000] 0.2369 [2.000] -[kpt 2 5 1] 0.2819 [2.000] 1.7316 [2.000] 2.8867 [2.000] 11.8713 [0.000] 12.3295 [0.000] -[kpt 2 5 2] 14.9569 [0.000] 16.1435 [0.000] 16.4405 [0.000] 18.3046 [0.000] 20.0110 [0.000] -[kpt 2 5 3] 20.4295 [0.000] 22.8253 [0.000] 24.2924 [0.000] 25.1808 [0.000] 25.8808 [0.000] -[kpt 2 5 4] 28.6288 [0.000] 29.0986 [0.000] 30.2388 [0.000] 32.2947 [0.000] +[kpt 2 5 0] -10.1395 [2.000] -9.9702 [2.000] -2.1528 [2.000] -2.0795 [2.000] 0.2172 [2.000] +[kpt 2 5 1] 0.2619 [2.000] 1.7072 [2.000] 2.8600 [2.000] 11.8593 [0.000] 12.3154 [0.000] +[kpt 2 5 2] 14.9267 [0.000] 16.1317 [0.000] 16.4278 [0.000] 18.2727 [0.000] 20.0043 [0.000] +[kpt 2 5 3] 20.4219 [0.000] 22.8059 [0.000] 24.2729 [0.000] 25.1613 [0.000] 25.8594 [0.000] +[kpt 2 5 4] 28.6107 [0.000] 29.0716 [0.000] 30.2126 [0.000] 32.2762 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 5 0] -12.2957 [2.000] -12.0991 [2.000] -0.8562 [2.000] 0.4525 [2.000] 2.4971 [2.000] -[kpt 3 5 1] 2.5289 [2.000] 3.1632 [2.000] 3.1863 [2.000] 12.3612 [0.000] 15.3283 [0.000] -[kpt 3 5 2] 15.4370 [0.000] 16.4403 [0.000] 16.7890 [0.000] 16.8232 [0.000] 17.0037 [0.000] -[kpt 3 5 3] 17.2116 [0.000] 20.0368 [0.000] 20.2060 [0.000] 26.7145 [0.000] 29.6115 [0.000] -[kpt 3 5 4] 30.3038 [0.000] 30.7624 [0.000] 31.9170 [0.000] 32.5583 [0.000] +[kpt 3 5 0] -12.3227 [2.000] -12.1269 [2.000] -0.8809 [2.000] 0.4249 [2.000] 2.4743 [2.000] +[kpt 3 5 1] 2.5061 [2.000] 3.1580 [2.000] 3.1811 [2.000] 12.3293 [0.000] 15.3139 [0.000] +[kpt 3 5 2] 15.4224 [0.000] 16.4050 [0.000] 16.7846 [0.000] 16.8186 [0.000] 16.9876 [0.000] +[kpt 3 5 3] 17.1953 [0.000] 20.0184 [0.000] 20.1870 [0.000] 26.6693 [0.000] 29.5843 [0.000] +[kpt 3 5 4] 30.2877 [0.000] 30.7459 [0.000] 31.9129 [0.000] 32.5311 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 5 0] -6.5045 [2.000] -6.4356 [2.000] -5.5842 [2.000] -5.5535 [2.000] -2.8453 [2.000] -[kpt 4 5 1] -2.7767 [2.000] 5.5663 [2.000] 6.0259 [2.000] 7.8486 [0.000] 7.9368 [0.000] -[kpt 4 5 2] 17.6638 [0.000] 17.7729 [0.000] 18.8475 [0.000] 19.5662 [0.000] 19.7698 [0.000] -[kpt 4 5 3] 20.3815 [0.000] 22.5832 [0.000] 23.5071 [0.000] 25.4886 [0.000] 25.8184 [0.000] -[kpt 4 5 4] 27.4877 [0.000] 28.1110 [0.000] 29.6707 [0.000] 30.8840 [0.000] +[kpt 4 5 0] -6.5100 [2.000] -6.4415 [2.000] -5.5936 [2.000] -5.5634 [2.000] -2.8655 [2.000] +[kpt 4 5 1] -2.7974 [2.000] 5.5612 [2.000] 6.0195 [2.000] 7.8326 [0.000] 7.9225 [0.000] +[kpt 4 5 2] 17.6509 [0.000] 17.7597 [0.000] 18.8467 [0.000] 19.5712 [0.000] 19.7595 [0.000] +[kpt 4 5 3] 20.3678 [0.000] 22.5627 [0.000] 23.4849 [0.000] 25.4649 [0.000] 25.7988 [0.000] +[kpt 4 5 4] 27.4646 [0.000] 28.0873 [0.000] 29.6485 [0.000] 30.8656 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 5 0] -9.4013 [2.000] -9.2403 [2.000] -3.8168 [2.000] -3.7170 [2.000] 0.8367 [2.000] -[kpt 5 5 1] 0.8723 [2.000] 2.5146 [2.000] 3.5756 [2.000] 10.3986 [0.000] 11.0708 [0.000] -[kpt 5 5 2] 14.4147 [0.000] 14.6437 [0.000] 15.9395 [0.000] 19.1716 [0.000] 21.6586 [0.000] -[kpt 5 5 3] 23.1501 [0.000] 24.5202 [0.000] 24.5417 [0.000] 25.2921 [0.000] 26.3644 [0.000] -[kpt 5 5 4] 27.9641 [0.000] 28.9798 [0.000] 29.5839 [0.000] 30.3778 [0.000] +[kpt 5 5 0] -9.4285 [2.000] -9.2680 [2.000] -3.8426 [2.000] -3.7432 [2.000] 0.8319 [2.000] +[kpt 5 5 1] 0.8673 [2.000] 2.4896 [2.000] 3.5482 [2.000] 10.3772 [0.000] 11.0486 [0.000] +[kpt 5 5 2] 14.4074 [0.000] 14.6351 [0.000] 15.9096 [0.000] 19.1418 [0.000] 21.6339 [0.000] +[kpt 5 5 3] 23.1281 [0.000] 24.5160 [0.000] 24.5375 [0.000] 25.2712 [0.000] 26.3381 [0.000] +[kpt 5 5 4] 27.9604 [0.000] 28.9517 [0.000] 29.5517 [0.000] 30.3703 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 3/20 scf: 5/20 step time: 0.57 scf time: 4.17 secs RMS[dV]: 4.06e-04 ] + quench: [md: 3/20 scf: 5/20 step time: 0.56 scf time: 2.72 secs RMS[dV]: 1.09e-04 ] -average potential = 3.56e-17 +average potential = -2.19e-17 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps +Davidson converged in 1 steps Davidson converged in 2 steps -Davidson converged in 3 steps Davidson converged in 2 steps -FERMI ENERGY = 6.02583705 eV -@@ EIGENVALUE SUM = -1.304966 Ha -@@ ION_ION = -16.782975 Ha -@@ ELECTROSTATIC = -6.817531 Ha -@@ VXC = -9.393123 Ha -@@ EXC = -8.581342 Ha -@@ TOTAL ENERGY = -24.093692 Ha -@@ estimated error = 3.00e-08 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 6.01917192 eV +@@ EIGENVALUE SUM = -1.315700 Ha +@@ ION_ION = -16.772581 Ha +@@ ELECTROSTATIC = -6.823901 Ha +@@ VXC = -9.392060 Ha +@@ EXC = -8.580909 Ha +@@ TOTAL ENERGY = -24.101031 Ha +@@ estimated error = 5.44e-08 Ha +Charge normalization constant -1.0: 6.661338e-16 Charge density mixing: Pulay - quench: [md: 3/20 scf: 6/20 step time: 0.74 scf time: 4.91 secs RMS[dV]: 6.17e-05 ] + quench: [md: 3/20 scf: 6/20 step time: 0.56 scf time: 3.28 secs RMS[dV]: 5.25e-05 ] -average potential = -5.89e-17 +average potential = -1.84e-16 +Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -Davidson converged in 2 steps Davidson converged in 1 steps -FERMI ENERGY = 6.02593563 eV -@@ EIGENVALUE SUM = -1.304850 Ha -@@ ION_ION = -16.782975 Ha -@@ ELECTROSTATIC = -6.817657 Ha -@@ VXC = -9.393159 Ha -@@ EXC = -8.581370 Ha -@@ TOTAL ENERGY = -24.093692 Ha -@@ estimated error = 4.18e-09 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 6.01943273 eV +@@ EIGENVALUE SUM = -1.315427 Ha +@@ ION_ION = -16.772581 Ha +@@ ELECTROSTATIC = -6.824180 Ha +@@ VXC = -9.392134 Ha +@@ EXC = -8.580977 Ha +@@ TOTAL ENERGY = -24.101031 Ha +@@ estimated error = 2.61e-08 Ha +Charge normalization constant -1.0: -8.881784e-16 Charge density mixing: Pulay - quench: [md: 3/20 scf: 7/20 step time: 0.63 scf time: 5.54 secs RMS[dV]: 9.96e-06 ] + quench: [md: 3/20 scf: 7/20 step time: 0.38 scf time: 3.67 secs RMS[dV]: 3.13e-05 ] -average potential = 6.85e-18 +average potential = -4.11e-17 Davidson converged in 2 steps +Davidson converged in 1 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 1 steps -Davidson converged in 2 steps -FERMI ENERGY = 6.02586375 eV -@@ EIGENVALUE SUM = -1.304892 Ha -@@ ION_ION = -16.782975 Ha -@@ ELECTROSTATIC = -6.817616 Ha -@@ VXC = -9.393140 Ha -@@ EXC = -8.581349 Ha -@@ TOTAL ENERGY = -24.093692 Ha -@@ estimated error = 2.00e-09 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 6.01931826 eV +@@ EIGENVALUE SUM = -1.315503 Ha +@@ ION_ION = -16.772581 Ha +@@ ELECTROSTATIC = -6.824086 Ha +@@ VXC = -9.392084 Ha +@@ EXC = -8.580946 Ha +@@ TOTAL ENERGY = -24.101032 Ha +@@ estimated error = 8.90e-09 Ha +Charge normalization constant -1.0: -6.661338e-16 Charge density mixing: Pulay - quench: [md: 3/20 scf: 8/20 step time: 0.71 scf time: 6.25 secs RMS[dV]: 1.71e-05 ] + quench: [md: 3/20 scf: 8/20 step time: 0.44 scf time: 4.11 secs RMS[dV]: 3.30e-05 ] - Convergence criterion reached: Energy variation (4.74e-10) is lower than threshold (1.00e-09) + Convergence criterion reached: Energy variation (7.11e-10) is lower than threshold (1.00e-09) potential convergence has been achieved. stopping ... -[ 3 9 42 39 ] Quench.cpp: final total energy = -24.09369178 Ha +[ 3 9 45 28 ] Quench.cpp: final total energy = -24.10103176 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 9 0] -11.5605 [2.000] -11.3729 [2.000] 0.0263 [2.000] 0.6586 [2.000] 0.6880 [2.000] -[kpt 0 9 1] 1.2914 [2.000] 1.7591 [2.000] 1.7797 [2.000] 13.2379 [0.000] 14.9469 [0.000] -[kpt 0 9 2] 15.2161 [0.000] 16.1234 [0.000] 16.2995 [0.000] 17.1734 [0.000] 17.7913 [0.000] -[kpt 0 9 3] 17.8663 [0.000] 22.0085 [0.000] 22.1968 [0.000] 26.1618 [0.000] 26.5812 [0.000] -[kpt 0 9 4] 29.3337 [0.000] 30.9075 [0.000] 31.4371 [0.000] 33.0878 [0.000] +[kpt 0 9 0] -11.5876 [2.000] -11.4007 [2.000] 0.0017 [2.000] 0.6526 [2.000] 0.6818 [2.000] +[kpt 0 9 1] 1.2640 [2.000] 1.7442 [2.000] 1.7647 [2.000] 13.2068 [0.000] 14.9368 [0.000] +[kpt 0 9 2] 15.2049 [0.000] 16.1093 [0.000] 16.2854 [0.000] 17.1401 [0.000] 17.7648 [0.000] +[kpt 0 9 3] 17.8396 [0.000] 22.0014 [0.000] 22.1889 [0.000] 26.1523 [0.000] 26.5499 [0.000] +[kpt 0 9 4] 29.3102 [0.000] 30.8979 [0.000] 31.4281 [0.000] 33.0633 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 9 0] -8.0387 [2.000] -7.8984 [2.000] -5.1890 [2.000] -5.0829 [2.000] -0.5622 [2.000] -[kpt 1 9 1] -0.5083 [2.000] 3.9499 [2.000] 4.7636 [2.000] 8.8692 [0.000] 9.4171 [0.000] -[kpt 1 9 2] 15.7626 [0.000] 16.0602 [0.000] 17.4375 [0.000] 19.2037 [0.000] 20.2969 [0.000] -[kpt 1 9 3] 21.2157 [0.000] 23.5306 [0.000] 24.5246 [0.000] 25.8894 [0.000] 27.3096 [0.000] -[kpt 1 9 4] 28.7734 [0.000] 29.4950 [0.000] 29.9560 [0.000] 31.3643 [0.000] +[kpt 1 9 0] -8.0647 [2.000] -7.9248 [2.000] -5.1953 [2.000] -5.0896 [2.000] -0.5727 [2.000] +[kpt 1 9 1] -0.5191 [2.000] 3.9278 [2.000] 4.7413 [2.000] 8.8596 [0.000] 9.4073 [0.000] +[kpt 1 9 2] 15.7416 [0.000] 16.0381 [0.000] 17.4100 [0.000] 19.1866 [0.000] 20.2839 [0.000] +[kpt 1 9 3] 21.2020 [0.000] 23.5129 [0.000] 24.5046 [0.000] 25.8724 [0.000] 27.2965 [0.000] +[kpt 1 9 4] 28.7639 [0.000] 29.4806 [0.000] 29.9415 [0.000] 31.3506 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 9 0] -10.1125 [2.000] -9.9425 [2.000] -2.1444 [2.000] -2.0707 [2.000] 0.2371 [2.000] -[kpt 2 9 1] 0.2822 [2.000] 1.7315 [2.000] 2.8867 [2.000] 11.8713 [0.000] 12.3295 [0.000] -[kpt 2 9 2] 14.9562 [0.000] 16.1435 [0.000] 16.4405 [0.000] 18.3037 [0.000] 20.0110 [0.000] -[kpt 2 9 3] 20.4296 [0.000] 22.8246 [0.000] 24.2920 [0.000] 25.1808 [0.000] 25.8809 [0.000] -[kpt 2 9 4] 28.6284 [0.000] 29.0984 [0.000] 30.2383 [0.000] 32.2943 [0.000] +[kpt 2 9 0] -10.1395 [2.000] -9.9702 [2.000] -2.1526 [2.000] -2.0793 [2.000] 0.2171 [2.000] +[kpt 2 9 1] 0.2619 [2.000] 1.7070 [2.000] 2.8598 [2.000] 11.8592 [0.000] 12.3153 [0.000] +[kpt 2 9 2] 14.9260 [0.000] 16.1315 [0.000] 16.4276 [0.000] 18.2720 [0.000] 20.0042 [0.000] +[kpt 2 9 3] 20.4219 [0.000] 22.8053 [0.000] 24.2726 [0.000] 25.1613 [0.000] 25.8596 [0.000] +[kpt 2 9 4] 28.6103 [0.000] 29.0714 [0.000] 30.2121 [0.000] 32.2756 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 9 0] -12.2956 [2.000] -12.0990 [2.000] -0.8563 [2.000] 0.4524 [2.000] 2.4973 [2.000] -[kpt 3 9 1] 2.5292 [2.000] 3.1634 [2.000] 3.1866 [2.000] 12.3603 [0.000] 15.3285 [0.000] -[kpt 3 9 2] 15.4372 [0.000] 16.4395 [0.000] 16.7893 [0.000] 16.8234 [0.000] 17.0037 [0.000] -[kpt 3 9 3] 17.2116 [0.000] 20.0369 [0.000] 20.2061 [0.000] 26.7142 [0.000] 29.6107 [0.000] -[kpt 3 9 4] 30.3033 [0.000] 30.7618 [0.000] 31.9168 [0.000] 32.5578 [0.000] +[kpt 3 9 0] -12.3227 [2.000] -12.1269 [2.000] -0.8812 [2.000] 0.4247 [2.000] 2.4744 [2.000] +[kpt 3 9 1] 2.5062 [2.000] 3.1581 [2.000] 3.1811 [2.000] 12.3286 [0.000] 15.3140 [0.000] +[kpt 3 9 2] 15.4225 [0.000] 16.4043 [0.000] 16.7849 [0.000] 16.8189 [0.000] 16.9875 [0.000] +[kpt 3 9 3] 17.1952 [0.000] 20.0185 [0.000] 20.1871 [0.000] 26.6690 [0.000] 29.5834 [0.000] +[kpt 3 9 4] 30.2868 [0.000] 30.7450 [0.000] 31.9126 [0.000] 32.5304 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 9 0] -6.5043 [2.000] -6.4355 [2.000] -5.5840 [2.000] -5.5534 [2.000] -2.8451 [2.000] -[kpt 4 9 1] -2.7765 [2.000] 5.5664 [2.000] 6.0259 [2.000] 7.8485 [0.000] 7.9369 [0.000] -[kpt 4 9 2] 17.6631 [0.000] 17.7721 [0.000] 18.8474 [0.000] 19.5662 [0.000] 19.7693 [0.000] -[kpt 4 9 3] 20.3807 [0.000] 22.5832 [0.000] 23.5069 [0.000] 25.4883 [0.000] 25.8181 [0.000] -[kpt 4 9 4] 27.4873 [0.000] 28.1107 [0.000] 29.6702 [0.000] 30.8838 [0.000] +[kpt 4 9 0] -6.5100 [2.000] -6.4415 [2.000] -5.5935 [2.000] -5.5633 [2.000] -2.8655 [2.000] +[kpt 4 9 1] -2.7973 [2.000] 5.5612 [2.000] 6.0193 [2.000] 7.8324 [0.000] 7.9225 [0.000] +[kpt 4 9 2] 17.6503 [0.000] 17.7591 [0.000] 18.8466 [0.000] 19.5711 [0.000] 19.7590 [0.000] +[kpt 4 9 3] 20.3671 [0.000] 22.5627 [0.000] 23.4847 [0.000] 25.4646 [0.000] 25.7986 [0.000] +[kpt 4 9 4] 27.4641 [0.000] 28.0868 [0.000] 29.6480 [0.000] 30.8654 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 9 0] -9.4012 [2.000] -9.2401 [2.000] -3.8167 [2.000] -3.7169 [2.000] 0.8369 [2.000] -[kpt 5 9 1] 0.8725 [2.000] 2.5145 [2.000] 3.5756 [2.000] 10.3985 [0.000] 11.0707 [0.000] -[kpt 5 9 2] 14.4147 [0.000] 14.6437 [0.000] 15.9387 [0.000] 19.1707 [0.000] 21.6581 [0.000] -[kpt 5 9 3] 23.1494 [0.000] 24.5205 [0.000] 24.5420 [0.000] 25.2920 [0.000] 26.3642 [0.000] -[kpt 5 9 4] 27.9639 [0.000] 28.9796 [0.000] 29.5835 [0.000] 30.3776 [0.000] +[kpt 5 9 0] -9.4284 [2.000] -9.2680 [2.000] -3.8425 [2.000] -3.7431 [2.000] 0.8320 [2.000] +[kpt 5 9 1] 0.8674 [2.000] 2.4894 [2.000] 3.5481 [2.000] 10.3770 [0.000] 11.0484 [0.000] +[kpt 5 9 2] 14.4072 [0.000] 14.6350 [0.000] 15.9090 [0.000] 19.1411 [0.000] 21.6334 [0.000] +[kpt 5 9 3] 23.1275 [0.000] 24.5163 [0.000] 24.5377 [0.000] 25.2710 [0.000] 26.3377 [0.000] +[kpt 5 9 4] 27.9601 [0.000] 28.9515 [0.000] 29.5511 [0.000] 30.3701 [0.000] Total charge in supercell = 16.00000000 stress Kinetic term in unit of kbar - 13214.198555 0.000000 0.000000 - 0.000000 13214.198555 -0.000000 - 0.000000 -0.000000 14629.100517 + 13205.130899 -0.000000 0.000000 + -0.000000 13205.130899 -0.000000 + 0.000000 -0.000000 14619.943595 stress Loc term in unit of kbar - -19806.706378 -0.000000 -0.000000 - -0.000000 -19806.706378 -0.000000 - -0.000000 -0.000000 23755.307965 + -19816.445243 -0.014191 0.000073 + -0.014191 -19816.407899 -0.000009 + 0.000073 -0.000009 23762.443948 stress Nonlocal term in unit of kbar - -1332.311889 0.000000 -0.000000 - 0.000000 -1332.311889 -0.000000 - 0.000000 0.000000 -1128.223089 + -1330.788812 -0.000000 -0.000000 + -0.000000 -1330.788812 -0.000000 + 0.000000 0.000000 -1126.623776 stress Hartree term in unit of kbar - 7329.159974 0.000000 0.000000 - 0.000000 7329.159974 0.000000 - 0.000000 0.000000 -6316.960583 + 7333.462722 0.001965 0.000014 + 0.001965 7333.458634 0.000014 + 0.000014 0.000014 -6322.007821 stress XC term in unit of kbar - -993.233230 0.000000 0.000000 - 0.000000 -993.233230 0.000000 - 0.000000 0.000000 -993.233230 + -991.904958 0.000000 0.000000 + 0.000000 -991.904958 0.000000 + 0.000000 0.000000 -991.904958 stress XC gradcorr in unit of kbar - -57.852518 -0.010785 -0.014364 - -0.010785 -57.889891 -0.024858 - -0.014364 -0.024858 -174.419348 + -57.807515 -0.010633 -0.014346 + -0.010633 -57.845226 -0.024828 + -0.014346 -0.024828 -174.352166 stress XC Nlcc in unit of kbar - -1992.883518 -0.011690 -0.010558 - -0.011690 -1992.912990 -0.018304 - -0.010558 -0.018304 -1946.356500 + -1991.716653 -0.007321 -0.010526 + -0.007321 -1991.739352 -0.018263 + -0.010526 -0.018263 -1945.189848 stress Ewald term in unit of kbar - 3631.670295 0.000000 0.000000 - 0.000000 3631.670295 0.000000 - 0.000000 0.000000 -27797.457607 + 3641.557408 0.000000 -0.000000 + 0.000000 3641.557408 0.000000 + -0.000000 -0.000000 -27793.502509 stress total in unit of kbar - -7.992132 0.000000 0.000000 - -0.000000 -7.992132 0.000000 - -0.000000 -0.000000 27.758126 - volume and energy per atom = 8.90828093 -163.90567775 eV + -8.525729 -0.000000 0.000000 + 0.000000 -8.525729 0.000000 + 0.000000 -0.000000 28.806467 + volume and energy per atom = 8.91306408 -163.95561051 eV - Vdd took 0.000108 seconds + Vdd took 0.000079 seconds WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.9 Mb -WriteData: writing took 0.0 seconds, writing speed 70.896 Mbps -WriteRestart: writing took 0.0 seconds +WriteData: total size of each of the 16 files = 2.9 Mb +WriteData: writing took 0.0 seconds, writing speed 69.004 Mbps +WriteRestart: writing took 0.1 seconds @@ -2516,8 +2585,8 @@ WriteRestart: writing took 0.0 seconds Charge analysis using: Voronoi Deformation Density @ION Ion Species X Y Z Charge FX FY FZ Movable -@ION 1 C 0.3867642 0.6698952 3.1634215 -0.007 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 2 C 0.3867642 3.3494759 3.1634215 0.008 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 1 C 0.3867642 0.6698952 3.1634215 -0.003 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 2 C 0.3867642 3.3494759 3.1634215 0.004 0.0000000 0.0000000 0.0000000 1 1 1 @ION 3 C 0.3867642 0.6698952 9.4902644 -0.009 0.0000000 0.0000000 0.0000000 1 1 1 @ION 4 C 2.7073492 2.0096856 9.4902644 0.008 0.0000000 0.0000000 0.0000000 1 1 1 @@ -2530,38 +2599,38 @@ WriteRestart: writing took 0.0 seconds max FZ = 0.00000000 Ha/a0 (ion 1) max F[x,y,z] = 0.00000000 Ha/a0 max |F| = 0.00000000 Ha/a0 (ion 1) -[ 3 9 42 39 ] write_force.cpp: tolerance = 0.00250000 Ha/a0 +[ 3 9 45 28 ] write_force.cpp: tolerance = 0.00250000 Ha/a0 cell forces (Ha/bohr) - -0.0014006 -0.0000000 0.0000000 - 0.0007003 -0.0012130 0.0000000 - -0.0000000 -0.0000000 0.0017772 + -0.0014949 -0.0000000 0.0000000 + 0.0007474 -0.0012946 0.0000000 + 0.0000000 -0.0000000 0.0018445 WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.9 Mb -WriteData: writing took 0.0 seconds, writing speed 70.298 Mbps +WriteData: total size of each of the 16 files = 2.9 Mb +WriteData: writing took 0.0 seconds, writing speed 69.792 Mbps WriteRestart: writing took 0.1 seconds spin flag =0 read_data: psi grid = 24 24 72 -read_data: pe grid = 3 2 2 -read_data: grid_size = 3456 +read_data: pe grid = 4 2 2 +read_data: grid_size = 2592 read_data: fine = 2 2 2 -read_data: fgrid_size = 27648 +read_data: fgrid_size = 20736 read_data: gamma = 0 read_data: nk = 6 read_data: ns = 24 relax: ---------- [rlx: 4/20] ---------- -bfgs: New volume = 242.798728 +bfgs: New volume = 243.108064 - lattice a0: 4.66471824 0.00000000 0.00000000 - lattice a1: -2.33235912 4.03976450 0.00000000 - lattice a2: 0.00000000 0.00000000 12.88442205 + lattice a0: 4.66520142 0.00000000 0.00000000 + lattice a1: -2.33260071 4.04018294 0.00000000 + lattice a2: 0.00000000 0.00000000 12.89816522 bfgs: step accepted - bfgs: energy error = 6.641107e-04 + bfgs: energy error = 2.801977e-04 bfgs: gradient error = 0.000000e+00 - bfgs: cell grad error = 1.886959e-04 + bfgs: cell grad error = 1.958224e-04 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -2569,109 +2638,109 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 5.91804368 eV -@@ EIGENVALUE SUM = -1.363258 Ha -@@ ION_ION = -16.572709 Ha -@@ ELECTROSTATIC = -6.969634 Ha -@@ VXC = -9.392184 Ha -@@ EXC = -8.580735 Ha -@@ TOTAL ENERGY = -24.094152 Ha +FERMI ENERGY = 5.91261615 eV +@@ EIGENVALUE SUM = -1.375328 Ha +@@ ION_ION = -16.548923 Ha +@@ ELECTROSTATIC = -6.987635 Ha +@@ VXC = -9.392897 Ha +@@ EXC = -8.581831 Ha +@@ TOTAL ENERGY = -24.100819 Ha @@ estimated error = **************** -Charge normalization constant: 1.000000 +Charge normalization constant -1.0: 4.440892e-16 Charge density mixing: Pulay KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 0 0] -11.6512 [2.000] -11.4768 [2.000] -0.0468 [2.000] 0.5600 [2.000] 0.5869 [2.000] -[kpt 0 0 1] 1.1601 [2.000] 1.6603 [2.000] 1.6791 [2.000] 13.0467 [0.000] 14.8514 [0.000] -[kpt 0 0 2] 15.1045 [0.000] 16.0119 [0.000] 16.1880 [0.000] 16.9022 [0.000] 17.6847 [0.000] -[kpt 0 0 3] 17.7545 [0.000] 21.9028 [0.000] 22.0814 [0.000] 26.0226 [0.000] 26.2146 [0.000] -[kpt 0 0 4] 29.0689 [0.000] 30.7713 [0.000] 31.2985 [0.000] 32.8462 [0.000] +[kpt 0 0 0] -11.6829 [2.000] -11.5100 [2.000] -0.0738 [2.000] 0.5670 [2.000] 0.5939 [2.000] +[kpt 0 0 1] 1.1266 [2.000] 1.6219 [2.000] 1.6414 [2.000] 13.0058 [0.000] 14.8379 [0.000] +[kpt 0 0 2] 15.0886 [0.000] 15.9796 [0.000] 16.1593 [0.000] 16.8542 [0.000] 17.6418 [0.000] +[kpt 0 0 3] 17.7118 [0.000] 21.9055 [0.000] 22.0831 [0.000] 25.9985 [0.000] 26.1574 [0.000] +[kpt 0 0 4] 29.0368 [0.000] 30.7515 [0.000] 31.2815 [0.000] 32.8193 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 0 0] -8.1322 [2.000] -8.0021 [2.000] -5.2829 [2.000] -5.1848 [2.000] -0.6586 [2.000] -[kpt 1 0 1] -0.6091 [2.000] 3.8690 [2.000] 4.6436 [2.000] 8.7774 [0.000] 9.3004 [0.000] -[kpt 1 0 2] 15.6643 [0.000] 15.9440 [0.000] 17.2752 [0.000] 19.0466 [0.000] 20.1466 [0.000] -[kpt 1 0 3] 21.0547 [0.000] 23.3686 [0.000] 24.3400 [0.000] 25.7203 [0.000] 27.0933 [0.000] -[kpt 1 0 4] 28.6168 [0.000] 29.2960 [0.000] 29.7580 [0.000] 31.1409 [0.000] +[kpt 1 0 0] -8.1505 [2.000] -8.0200 [2.000] -5.3481 [2.000] -5.2487 [2.000] -0.6296 [2.000] +[kpt 1 0 1] -0.5802 [2.000] 3.8549 [2.000] 4.6312 [2.000] 8.7373 [0.000] 9.2636 [0.000] +[kpt 1 0 2] 15.6841 [0.000] 15.9630 [0.000] 17.2388 [0.000] 19.0145 [0.000] 20.1229 [0.000] +[kpt 1 0 3] 21.0323 [0.000] 23.3070 [0.000] 24.2878 [0.000] 25.6744 [0.000] 27.0661 [0.000] +[kpt 1 0 4] 28.5949 [0.000] 29.2635 [0.000] 29.7145 [0.000] 31.1143 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 0 0] -10.2042 [2.000] -10.0463 [2.000] -2.2409 [2.000] -2.1728 [2.000] 0.1396 [2.000] -[kpt 2 0 1] 0.1809 [2.000] 1.6562 [2.000] 2.7574 [2.000] 11.7800 [0.000] 12.2140 [0.000] -[kpt 2 0 2] 14.7762 [0.000] 16.0425 [0.000] 16.3226 [0.000] 18.0642 [0.000] 19.9067 [0.000] -[kpt 2 0 3] 20.3125 [0.000] 22.7010 [0.000] 24.1351 [0.000] 25.0333 [0.000] 25.7138 [0.000] -[kpt 2 0 4] 28.4022 [0.000] 28.7914 [0.000] 30.0399 [0.000] 32.0857 [0.000] +[kpt 2 0 0] -10.2348 [2.000] -10.0782 [2.000] -2.3324 [2.000] -2.2668 [2.000] 0.1988 [2.000] +[kpt 2 0 1] 0.2386 [2.000] 1.6353 [2.000] 2.7327 [2.000] 11.7392 [0.000] 12.1700 [0.000] +[kpt 2 0 2] 14.7470 [0.000] 16.0716 [0.000] 16.3422 [0.000] 18.0315 [0.000] 19.9142 [0.000] +[kpt 2 0 3] 20.3221 [0.000] 22.6854 [0.000] 24.0900 [0.000] 24.9646 [0.000] 25.6215 [0.000] +[kpt 2 0 4] 28.3438 [0.000] 28.7117 [0.000] 30.0063 [0.000] 32.0517 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 0 0] -12.3858 [2.000] -12.2028 [2.000] -0.9286 [2.000] 0.3204 [2.000] 2.3977 [2.000] -[kpt 3 0 1] 2.4269 [2.000] 3.0644 [2.000] 3.0855 [2.000] 12.1647 [0.000] 15.2226 [0.000] -[kpt 3 0 2] 15.3286 [0.000] 16.1544 [0.000] 16.6853 [0.000] 16.7168 [0.000] 16.9021 [0.000] -[kpt 3 0 3] 17.0967 [0.000] 19.9285 [0.000] 20.0871 [0.000] 26.2240 [0.000] 29.3913 [0.000] -[kpt 3 0 4] 30.1937 [0.000] 30.6295 [0.000] 31.8394 [0.000] 32.3349 [0.000] +[kpt 3 0 0] -12.4171 [2.000] -12.2358 [2.000] -0.9549 [2.000] 0.2874 [2.000] 2.3367 [2.000] +[kpt 3 0 1] 2.3649 [2.000] 3.0881 [2.000] 3.1084 [2.000] 12.1250 [0.000] 15.2160 [0.000] +[kpt 3 0 2] 15.3209 [0.000] 16.1043 [0.000] 16.6626 [0.000] 16.6937 [0.000] 16.8762 [0.000] +[kpt 3 0 3] 17.0695 [0.000] 19.8963 [0.000] 20.0529 [0.000] 26.1511 [0.000] 29.3539 [0.000] +[kpt 3 0 4] 30.1689 [0.000] 30.6040 [0.000] 31.8351 [0.000] 32.2901 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 0 0] -6.5999 [2.000] -6.5362 [2.000] -5.6813 [2.000] -5.6528 [2.000] -2.9404 [2.000] -[kpt 4 0 1] -2.8771 [2.000] 5.4814 [2.000] 5.9180 [2.000] 7.7466 [0.000] 7.8263 [0.000] -[kpt 4 0 2] 17.5594 [0.000] 17.6586 [0.000] 18.7337 [0.000] 19.4410 [0.000] 19.6174 [0.000] -[kpt 4 0 3] 20.2197 [0.000] 22.4215 [0.000] 23.3456 [0.000] 25.3121 [0.000] 25.5746 [0.000] -[kpt 4 0 4] 27.2709 [0.000] 27.9212 [0.000] 29.3537 [0.000] 30.6420 [0.000] +[kpt 4 0 0] -6.5932 [2.000] -6.5303 [2.000] -5.7345 [2.000] -5.7060 [2.000] -2.9430 [2.000] +[kpt 4 0 1] -2.8804 [2.000] 5.4788 [2.000] 5.9126 [2.000] 7.7160 [0.000] 7.7963 [0.000] +[kpt 4 0 2] 17.5392 [0.000] 17.6463 [0.000] 18.7354 [0.000] 19.4494 [0.000] 19.5979 [0.000] +[kpt 4 0 3] 20.1980 [0.000] 22.3827 [0.000] 23.3059 [0.000] 25.2763 [0.000] 25.5357 [0.000] +[kpt 4 0 4] 27.2273 [0.000] 27.8852 [0.000] 29.3134 [0.000] 30.6035 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 0 0] -9.4935 [2.000] -9.3439 [2.000] -3.9122 [2.000] -3.8199 [2.000] 0.7396 [2.000] -[kpt 5 0 1] 0.7721 [2.000] 2.4376 [2.000] 3.4486 [2.000] 10.3105 [0.000] 10.9499 [0.000] -[kpt 5 0 2] 14.3157 [0.000] 14.5280 [0.000] 15.7590 [0.000] 18.9357 [0.000] 21.5308 [0.000] -[kpt 5 0 3] 22.9941 [0.000] 24.4118 [0.000] 24.4319 [0.000] 25.1330 [0.000] 26.1232 [0.000] -[kpt 5 0 4] 27.8891 [0.000] 28.7459 [0.000] 29.2651 [0.000] 30.2302 [0.000] +[kpt 5 0 0] -9.5244 [2.000] -9.3760 [2.000] -3.9584 [2.000] -3.8670 [2.000] 0.7466 [2.000] +[kpt 5 0 1] 0.7787 [2.000] 2.4126 [2.000] 3.4189 [2.000] 10.2772 [0.000] 10.9135 [0.000] +[kpt 5 0 2] 14.3169 [0.000] 14.5278 [0.000] 15.7191 [0.000] 18.8919 [0.000] 21.4966 [0.000] +[kpt 5 0 3] 22.9621 [0.000] 24.3945 [0.000] 24.4140 [0.000] 25.0965 [0.000] 26.0798 [0.000] +[kpt 5 0 4] 27.8846 [0.000] 28.6870 [0.000] 29.2072 [0.000] 30.2194 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 4/20 scf: 0/20 step time: 0.72 scf time: 0.84 secs RMS[dV]: 1.25e-02 ] + quench: [md: 4/20 scf: 0/20 step time: 0.49 scf time: 0.56 secs RMS[dV]: 1.42e-02 ] -average potential = -1.63e-16 -Davidson converged in 8 steps -Davidson converged in 4 steps -Davidson converged in 4 steps -Davidson converged in 4 steps -Davidson converged in 5 steps -Davidson converged in 5 steps +average potential = -7.68e-17 +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps -FERMI ENERGY = 5.91720468 eV -@@ EIGENVALUE SUM = -1.363932 Ha -@@ ION_ION = -16.572709 Ha -@@ ELECTROSTATIC = -6.968956 Ha -@@ VXC = -9.391980 Ha -@@ EXC = -8.580563 Ha -@@ TOTAL ENERGY = -24.094180 Ha -@@ estimated error = 2.09e-06 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 5.91063868 eV +@@ EIGENVALUE SUM = -1.376409 Ha +@@ ION_ION = -16.548923 Ha +@@ ELECTROSTATIC = -6.986439 Ha +@@ VXC = -9.392290 Ha +@@ EXC = -8.581324 Ha +@@ TOTAL ENERGY = -24.100805 Ha +@@ estimated error = 2.43e-03 Ha +Charge normalization constant -1.0: 3.108624e-15 Charge density mixing: Pulay - quench: [md: 4/20 scf: 1/20 step time: 1.26 scf time: 2.10 secs RMS[dV]: 4.04e-04 ] + quench: [md: 4/20 scf: 1/20 step time: 0.37 scf time: 0.93 secs RMS[dV]: 7.26e-03 ] -average potential = -1.48e-16 +average potential = 3.29e-17 Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps @@ -2679,172 +2748,172 @@ Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -FERMI ENERGY = 5.91657241 eV -@@ EIGENVALUE SUM = -1.364442 Ha -@@ ION_ION = -16.572709 Ha -@@ ELECTROSTATIC = -6.968413 Ha -@@ VXC = -9.391822 Ha -@@ EXC = -8.580438 Ha -@@ TOTAL ENERGY = -24.094180 Ha -@@ estimated error = 8.16e-07 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 5.89614126 eV +@@ EIGENVALUE SUM = -1.384291 Ha +@@ ION_ION = -16.548923 Ha +@@ ELECTROSTATIC = -6.978418 Ha +@@ VXC = -9.388957 Ha +@@ EXC = -8.578538 Ha +@@ TOTAL ENERGY = -24.101213 Ha +@@ estimated error = 1.97e-03 Ha +Charge normalization constant -1.0: -3.108624e-15 Charge density mixing: Pulay - quench: [md: 4/20 scf: 2/20 step time: 0.63 scf time: 2.73 secs RMS[dV]: 2.58e-04 ] + quench: [md: 4/20 scf: 2/20 step time: 0.36 scf time: 1.29 secs RMS[dV]: 6.06e-03 ] -average potential = 6.94e-16 -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps +average potential = 9.59e-17 +Davidson converged in 4 steps +Davidson converged in 4 steps +Davidson converged in 4 steps +Davidson converged in 4 steps +Davidson converged in 5 steps +Davidson converged in 4 steps -FERMI ENERGY = 5.91310254 eV -@@ EIGENVALUE SUM = -1.367241 Ha -@@ ION_ION = -16.572709 Ha -@@ ELECTROSTATIC = -6.965434 Ha -@@ VXC = -9.390959 Ha -@@ EXC = -8.579755 Ha -@@ TOTAL ENERGY = -24.094180 Ha -@@ estimated error = 5.76e-07 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 5.89642534 eV +@@ EIGENVALUE SUM = -1.383954 Ha +@@ ION_ION = -16.548923 Ha +@@ ELECTROSTATIC = -6.978778 Ha +@@ VXC = -9.389044 Ha +@@ EXC = -8.578613 Ha +@@ TOTAL ENERGY = -24.101224 Ha +@@ estimated error = 1.03e-06 Ha +Charge normalization constant -1.0: 2.442491e-15 Charge density mixing: Pulay - quench: [md: 4/20 scf: 3/20 step time: 0.71 scf time: 3.44 secs RMS[dV]: 2.46e-04 ] + quench: [md: 4/20 scf: 3/20 step time: 0.75 scf time: 2.04 secs RMS[dV]: 2.62e-04 ] -average potential = 1.21e-16 -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 3 steps -Davidson converged in 2 steps +average potential = 1.32e-16 +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps -FERMI ENERGY = 5.91319700 eV -@@ EIGENVALUE SUM = -1.367162 Ha -@@ ION_ION = -16.572709 Ha -@@ ELECTROSTATIC = -6.965516 Ha -@@ VXC = -9.390984 Ha -@@ EXC = -8.579776 Ha -@@ TOTAL ENERGY = -24.094180 Ha -@@ estimated error = 2.80e-08 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 5.89654736 eV +@@ EIGENVALUE SUM = -1.383834 Ha +@@ ION_ION = -16.548923 Ha +@@ ELECTROSTATIC = -6.978902 Ha +@@ VXC = -9.389075 Ha +@@ EXC = -8.578641 Ha +@@ TOTAL ENERGY = -24.101224 Ha +@@ estimated error = 9.89e-07 Ha +Charge normalization constant -1.0: -2.220446e-16 Charge density mixing: Pulay - quench: [md: 4/20 scf: 4/20 step time: 0.76 scf time: 4.19 secs RMS[dV]: 3.11e-05 ] + quench: [md: 4/20 scf: 4/20 step time: 0.54 scf time: 2.58 secs RMS[dV]: 2.67e-04 ] -average potential = -3.28e-16 -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps +average potential = -5.48e-17 +Davidson converged in 7 steps Davidson converged in 1 steps +Davidson converged in 2 steps Davidson converged in 1 steps Davidson converged in 1 steps +Davidson converged in 2 steps -FERMI ENERGY = 5.91335355 eV -@@ EIGENVALUE SUM = -1.367018 Ha -@@ ION_ION = -16.572709 Ha -@@ ELECTROSTATIC = -6.965662 Ha -@@ VXC = -9.391037 Ha -@@ EXC = -8.579827 Ha -@@ TOTAL ENERGY = -24.094180 Ha -@@ estimated error = 2.18e-08 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 5.89932925 eV +@@ EIGENVALUE SUM = -1.381057 Ha +@@ ION_ION = -16.548923 Ha +@@ ELECTROSTATIC = -6.981765 Ha +@@ VXC = -9.389789 Ha +@@ EXC = -8.579273 Ha +@@ TOTAL ENERGY = -24.101229 Ha +@@ estimated error = 9.10e-07 Ha +Charge normalization constant -1.0: -1.998401e-15 Charge density mixing: Pulay KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 5 0] -11.6576 [2.000] -11.4832 [2.000] -0.0508 [2.000] 0.5525 [2.000] 0.5795 [2.000] -[kpt 0 5 1] 1.1557 [2.000] 1.6527 [2.000] 1.6716 [2.000] 13.0440 [0.000] 14.8457 [0.000] -[kpt 0 5 2] 15.0987 [0.000] 16.0054 [0.000] 16.1812 [0.000] 16.8982 [0.000] 17.6776 [0.000] -[kpt 0 5 3] 17.7474 [0.000] 21.8958 [0.000] 22.0742 [0.000] 26.0187 [0.000] 26.2110 [0.000] -[kpt 0 5 4] 29.0663 [0.000] 30.7671 [0.000] 31.2941 [0.000] 32.8065 [0.000] +[kpt 0 5 0] -11.6890 [2.000] -11.5161 [2.000] -0.0793 [2.000] 0.5399 [2.000] 0.5666 [2.000] +[kpt 0 5 1] 1.1211 [2.000] 1.6316 [2.000] 1.6502 [2.000] 13.0010 [0.000] 14.8276 [0.000] +[kpt 0 5 2] 15.0785 [0.000] 15.9822 [0.000] 16.1584 [0.000] 16.8480 [0.000] 17.6423 [0.000] +[kpt 0 5 3] 17.7115 [0.000] 21.8783 [0.000] 22.0553 [0.000] 25.9975 [0.000] 26.1532 [0.000] +[kpt 0 5 4] 29.0265 [0.000] 30.7462 [0.000] 31.2732 [0.000] 32.7575 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 5 0] -8.1389 [2.000] -8.0088 [2.000] -5.2898 [2.000] -5.1918 [2.000] -0.6660 [2.000] -[kpt 1 5 1] -0.6165 [2.000] 3.8647 [2.000] 4.6390 [2.000] 8.7727 [0.000] 9.2953 [0.000] -[kpt 1 5 2] 15.6579 [0.000] 15.9376 [0.000] 17.2722 [0.000] 19.0426 [0.000] 20.1429 [0.000] -[kpt 1 5 3] 21.0508 [0.000] 23.3629 [0.000] 24.3342 [0.000] 25.7145 [0.000] 27.0876 [0.000] -[kpt 1 5 4] 28.6095 [0.000] 29.2911 [0.000] 29.7509 [0.000] 31.1340 [0.000] +[kpt 1 5 0] -8.1698 [2.000] -8.0407 [2.000] -5.3021 [2.000] -5.2048 [2.000] -0.6824 [2.000] +[kpt 1 5 1] -0.6335 [2.000] 3.8377 [2.000] 4.6094 [2.000] 8.7563 [0.000] 9.2771 [0.000] +[kpt 1 5 2] 15.6289 [0.000] 15.9064 [0.000] 17.2336 [0.000] 19.0137 [0.000] 20.1190 [0.000] +[kpt 1 5 3] 21.0253 [0.000] 23.3326 [0.000] 24.2999 [0.000] 25.6843 [0.000] 27.0576 [0.000] +[kpt 1 5 4] 28.5863 [0.000] 29.2592 [0.000] 29.7225 [0.000] 31.1054 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 5 0] -10.2107 [2.000] -10.0529 [2.000] -2.2481 [2.000] -2.1801 [2.000] 0.1322 [2.000] -[kpt 2 5 1] 0.1735 [2.000] 1.6522 [2.000] 2.7529 [2.000] 11.7750 [0.000] 12.2087 [0.000] -[kpt 2 5 2] 14.7734 [0.000] 16.0361 [0.000] 16.3160 [0.000] 18.0602 [0.000] 19.9001 [0.000] -[kpt 2 5 3] 20.3054 [0.000] 22.6973 [0.000] 24.1305 [0.000] 25.0276 [0.000] 25.7070 [0.000] -[kpt 2 5 4] 28.3975 [0.000] 28.7872 [0.000] 30.0365 [0.000] 32.0802 [0.000] +[kpt 2 5 0] -10.2423 [2.000] -10.0858 [2.000] -2.2626 [2.000] -2.1954 [2.000] 0.1066 [2.000] +[kpt 2 5 1] 0.1474 [2.000] 1.6235 [2.000] 2.7187 [2.000] 11.7557 [0.000] 12.1859 [0.000] +[kpt 2 5 2] 14.7317 [0.000] 16.0155 [0.000] 16.2937 [0.000] 18.0128 [0.000] 19.8838 [0.000] +[kpt 2 5 3] 20.2873 [0.000] 22.6684 [0.000] 24.0988 [0.000] 24.9962 [0.000] 25.6725 [0.000] +[kpt 2 5 4] 28.3571 [0.000] 28.7432 [0.000] 29.9966 [0.000] 32.0458 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 5 0] -12.3921 [2.000] -12.2093 [2.000] -0.9325 [2.000] 0.3161 [2.000] 2.3901 [2.000] -[kpt 3 5 1] 2.4192 [2.000] 3.0566 [2.000] 3.0777 [2.000] 12.1620 [0.000] 15.2159 [0.000] -[kpt 3 5 2] 15.3217 [0.000] 16.1506 [0.000] 16.6781 [0.000] 16.7096 [0.000] 16.8959 [0.000] -[kpt 3 5 3] 17.0904 [0.000] 19.9217 [0.000] 20.0801 [0.000] 26.2209 [0.000] 29.3848 [0.000] -[kpt 3 5 4] 30.1887 [0.000] 30.6243 [0.000] 31.8375 [0.000] 32.3292 [0.000] +[kpt 3 5 0] -12.4235 [2.000] -12.2422 [2.000] -0.9610 [2.000] 0.2812 [2.000] 2.3611 [2.000] +[kpt 3 5 1] 2.3900 [2.000] 3.0446 [2.000] 3.0655 [2.000] 12.1182 [0.000] 15.1928 [0.000] +[kpt 3 5 2] 15.2985 [0.000] 16.0977 [0.000] 16.6649 [0.000] 16.6961 [0.000] 16.8713 [0.000] +[kpt 3 5 3] 17.0647 [0.000] 19.8925 [0.000] 20.0497 [0.000] 26.1446 [0.000] 29.3402 [0.000] +[kpt 3 5 4] 30.1629 [0.000] 30.5968 [0.000] 31.8250 [0.000] 32.2862 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 5 0] -6.6067 [2.000] -6.5431 [2.000] -5.6882 [2.000] -5.6598 [2.000] -2.9476 [2.000] -[kpt 4 5 1] -2.8843 [2.000] 5.4771 [2.000] 5.9134 [2.000] 7.7416 [0.000] 7.8215 [0.000] -[kpt 4 5 2] 17.5560 [0.000] 17.6548 [0.000] 18.7282 [0.000] 19.4341 [0.000] 19.6135 [0.000] -[kpt 4 5 3] 20.2156 [0.000] 22.4154 [0.000] 23.3392 [0.000] 25.3073 [0.000] 25.5709 [0.000] -[kpt 4 5 4] 27.2667 [0.000] 27.9156 [0.000] 29.3491 [0.000] 30.6318 [0.000] +[kpt 4 5 0] -6.6186 [2.000] -6.5556 [2.000] -5.7036 [2.000] -5.6757 [2.000] -2.9730 [2.000] +[kpt 4 5 1] -2.9105 [2.000] 5.4657 [2.000] 5.8993 [2.000] 7.7186 [0.000] 7.7994 [0.000] +[kpt 4 5 2] 17.5352 [0.000] 17.6330 [0.000] 18.7175 [0.000] 19.4277 [0.000] 19.5920 [0.000] +[kpt 4 5 3] 20.1904 [0.000] 22.3825 [0.000] 23.3044 [0.000] 25.2699 [0.000] 25.5338 [0.000] +[kpt 4 5 4] 27.2280 [0.000] 27.8776 [0.000] 29.3050 [0.000] 30.5893 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 5 0] -9.5001 [2.000] -9.3506 [2.000] -3.9192 [2.000] -3.8270 [2.000] 0.7320 [2.000] -[kpt 5 5 1] 0.7645 [2.000] 2.4334 [2.000] 3.4441 [2.000] 10.3058 [0.000] 10.9447 [0.000] -[kpt 5 5 2] 14.3095 [0.000] 14.5218 [0.000] 15.7560 [0.000] 18.9316 [0.000] 21.5268 [0.000] -[kpt 5 5 3] 22.9895 [0.000] 24.4039 [0.000] 24.4240 [0.000] 25.1264 [0.000] 26.1178 [0.000] -[kpt 5 5 4] 27.8871 [0.000] 28.7402 [0.000] 29.2599 [0.000] 30.2277 [0.000] +[kpt 5 5 0] -9.5319 [2.000] -9.3837 [2.000] -3.9503 [2.000] -3.8589 [2.000] 0.7207 [2.000] +[kpt 5 5 1] 0.7529 [2.000] 2.4039 [2.000] 3.4092 [2.000] 10.2780 [0.000] 10.9141 [0.000] +[kpt 5 5 2] 14.2934 [0.000] 14.5035 [0.000] 15.7146 [0.000] 18.8862 [0.000] 21.4925 [0.000] +[kpt 5 5 3] 22.9560 [0.000] 24.3893 [0.000] 24.4093 [0.000] 25.0925 [0.000] 26.0738 [0.000] +[kpt 5 5 4] 27.8755 [0.000] 28.6942 [0.000] 29.2064 [0.000] 30.2080 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 4/20 scf: 5/20 step time: 0.63 scf time: 4.83 secs RMS[dV]: 3.64e-05 ] + quench: [md: 4/20 scf: 5/20 step time: 0.46 scf time: 3.04 secs RMS[dV]: 1.71e-04 ] -average potential = -7.81e-17 -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps +average potential = 2.47e-17 +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps -FERMI ENERGY = 5.91338132 eV -@@ EIGENVALUE SUM = -1.366989 Ha -@@ ION_ION = -16.572709 Ha -@@ ELECTROSTATIC = -6.965693 Ha -@@ VXC = -9.391046 Ha -@@ EXC = -8.579834 Ha -@@ TOTAL ENERGY = -24.094180 Ha -@@ estimated error = 2.89e-09 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 5.89896103 eV +@@ EIGENVALUE SUM = -1.381347 Ha +@@ ION_ION = -16.548923 Ha +@@ ELECTROSTATIC = -6.981458 Ha +@@ VXC = -9.389693 Ha +@@ EXC = -8.579194 Ha +@@ TOTAL ENERGY = -24.101229 Ha +@@ estimated error = 2.89e-08 Ha +Charge normalization constant -1.0: -8.881784e-16 Charge density mixing: Pulay - quench: [md: 4/20 scf: 6/20 step time: 0.62 scf time: 5.44 secs RMS[dV]: 1.14e-05 ] + quench: [md: 4/20 scf: 6/20 step time: 0.51 scf time: 3.55 secs RMS[dV]: 2.96e-05 ] -average potential = -1.85e-16 +average potential = 1.34e-16 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -2852,144 +2921,165 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 5.91349554 eV -@@ EIGENVALUE SUM = -1.366877 Ha -@@ ION_ION = -16.572709 Ha -@@ ELECTROSTATIC = -6.965810 Ha -@@ VXC = -9.391083 Ha -@@ EXC = -8.579867 Ha -@@ TOTAL ENERGY = -24.094180 Ha -@@ estimated error = 1.84e-09 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 5.89899716 eV +@@ EIGENVALUE SUM = -1.381234 Ha +@@ ION_ION = -16.548923 Ha +@@ ELECTROSTATIC = -6.981566 Ha +@@ VXC = -9.389698 Ha +@@ EXC = -8.579204 Ha +@@ TOTAL ENERGY = -24.101230 Ha +@@ estimated error = 1.09e-08 Ha +Charge normalization constant -1.0: -5.995204e-15 Charge density mixing: Pulay - quench: [md: 4/20 scf: 7/20 step time: 0.76 scf time: 6.21 secs RMS[dV]: 1.09e-05 ] + quench: [md: 4/20 scf: 7/20 step time: 0.51 scf time: 4.05 secs RMS[dV]: 2.85e-05 ] +average potential = 8.77e-17 +Davidson converged in 2 steps +Davidson converged in 1 steps +Davidson converged in 2 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 2 steps - Convergence criterion reached: Energy variation (6.54e-11) is lower than threshold (1.00e-09) +FERMI ENERGY = 5.89877156 eV +@@ EIGENVALUE SUM = -1.381431 Ha +@@ ION_ION = -16.548923 Ha +@@ ELECTROSTATIC = -6.981357 Ha +@@ VXC = -9.389627 Ha +@@ EXC = -8.579147 Ha +@@ TOTAL ENERGY = -24.101230 Ha +@@ estimated error = 4.48e-09 Ha +Charge normalization constant -1.0: 1.332268e-15 +Charge density mixing: Pulay + quench: [md: 4/20 scf: 8/20 step time: 0.40 scf time: 4.45 secs RMS[dV]: 1.25e-05 ] + + + + Convergence criterion reached: Energy variation (2.43e-10) is lower than threshold (1.00e-09) potential convergence has been achieved. stopping ... -[ 4 8 50 46 ] Quench.cpp: final total energy = -24.09417989 Ha +[ 4 9 54 33 ] Quench.cpp: final total energy = -24.10122987 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 8 0] -11.6574 [2.000] -11.4830 [2.000] -0.0507 [2.000] 0.5528 [2.000] 0.5798 [2.000] -[kpt 0 8 1] 1.1558 [2.000] 1.6530 [2.000] 1.6719 [2.000] 13.0439 [0.000] 14.8459 [0.000] -[kpt 0 8 2] 15.0989 [0.000] 16.0057 [0.000] 16.1815 [0.000] 16.8981 [0.000] 17.6779 [0.000] -[kpt 0 8 3] 17.7476 [0.000] 21.8960 [0.000] 22.0744 [0.000] 26.0186 [0.000] 26.2110 [0.000] -[kpt 0 8 4] 29.0662 [0.000] 30.7671 [0.000] 31.2942 [0.000] 32.8062 [0.000] +[kpt 0 9 0] -11.6896 [2.000] -11.5167 [2.000] -0.0797 [2.000] 0.5391 [2.000] 0.5658 [2.000] +[kpt 0 9 1] 1.1206 [2.000] 1.6309 [2.000] 1.6495 [2.000] 13.0008 [0.000] 14.8270 [0.000] +[kpt 0 9 2] 15.0779 [0.000] 15.9816 [0.000] 16.1578 [0.000] 16.8477 [0.000] 17.6417 [0.000] +[kpt 0 9 3] 17.7109 [0.000] 21.8775 [0.000] 22.0546 [0.000] 25.9972 [0.000] 26.1528 [0.000] +[kpt 0 9 4] 29.0262 [0.000] 30.7457 [0.000] 31.2727 [0.000] 32.7554 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 8 0] -8.1386 [2.000] -8.0086 [2.000] -5.2896 [2.000] -5.1915 [2.000] -0.6657 [2.000] -[kpt 1 8 1] -0.6162 [2.000] 3.8648 [2.000] 4.6392 [2.000] 8.7729 [0.000] 9.2955 [0.000] -[kpt 1 8 2] 15.6581 [0.000] 15.9378 [0.000] 17.2721 [0.000] 19.0425 [0.000] 20.1428 [0.000] -[kpt 1 8 3] 21.0507 [0.000] 23.3630 [0.000] 24.3343 [0.000] 25.7147 [0.000] 27.0876 [0.000] -[kpt 1 8 4] 28.6097 [0.000] 29.2911 [0.000] 29.7511 [0.000] 31.1338 [0.000] +[kpt 1 9 0] -8.1704 [2.000] -8.0414 [2.000] -5.3027 [2.000] -5.2055 [2.000] -0.6832 [2.000] +[kpt 1 9 1] -0.6343 [2.000] 3.8372 [2.000] 4.6089 [2.000] 8.7559 [0.000] 9.2766 [0.000] +[kpt 1 9 2] 15.6281 [0.000] 15.9056 [0.000] 17.2335 [0.000] 19.0134 [0.000] 20.1187 [0.000] +[kpt 1 9 3] 21.0250 [0.000] 23.3321 [0.000] 24.2994 [0.000] 25.6838 [0.000] 27.0571 [0.000] +[kpt 1 9 4] 28.5855 [0.000] 29.2586 [0.000] 29.7217 [0.000] 31.1040 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 8 0] -10.2105 [2.000] -10.0527 [2.000] -2.2478 [2.000] -2.1798 [2.000] 0.1325 [2.000] -[kpt 2 8 1] 0.1738 [2.000] 1.6523 [2.000] 2.7531 [2.000] 11.7751 [0.000] 12.2088 [0.000] -[kpt 2 8 2] 14.7733 [0.000] 16.0363 [0.000] 16.3163 [0.000] 18.0601 [0.000] 19.9003 [0.000] -[kpt 2 8 3] 20.3057 [0.000] 22.6972 [0.000] 24.1306 [0.000] 25.0278 [0.000] 25.7073 [0.000] -[kpt 2 8 4] 28.3975 [0.000] 28.7872 [0.000] 30.0364 [0.000] 32.0800 [0.000] +[kpt 2 9 0] -10.2429 [2.000] -10.0864 [2.000] -2.2632 [2.000] -2.1960 [2.000] 0.1057 [2.000] +[kpt 2 9 1] 0.1466 [2.000] 1.6231 [2.000] 2.7182 [2.000] 11.7552 [0.000] 12.1854 [0.000] +[kpt 2 9 2] 14.7315 [0.000] 16.0148 [0.000] 16.2929 [0.000] 18.0124 [0.000] 19.8832 [0.000] +[kpt 2 9 3] 20.2866 [0.000] 22.6681 [0.000] 24.0984 [0.000] 24.9957 [0.000] 25.6719 [0.000] +[kpt 2 9 4] 28.3566 [0.000] 28.7429 [0.000] 29.9962 [0.000] 32.0449 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 8 0] -12.3919 [2.000] -12.2090 [2.000] -0.9324 [2.000] 0.3162 [2.000] 2.3904 [2.000] -[kpt 3 8 1] 2.4196 [2.000] 3.0570 [2.000] 3.0781 [2.000] 12.1619 [0.000] 15.2161 [0.000] -[kpt 3 8 2] 15.3219 [0.000] 16.1505 [0.000] 16.6784 [0.000] 16.7099 [0.000] 16.8961 [0.000] -[kpt 3 8 3] 17.0906 [0.000] 19.9219 [0.000] 20.0804 [0.000] 26.2209 [0.000] 29.3846 [0.000] -[kpt 3 8 4] 30.1888 [0.000] 30.6244 [0.000] 31.8375 [0.000] 32.3288 [0.000] +[kpt 3 9 0] -12.4241 [2.000] -12.2428 [2.000] -0.9614 [2.000] 0.2807 [2.000] 2.3603 [2.000] +[kpt 3 9 1] 2.3893 [2.000] 3.0438 [2.000] 3.0646 [2.000] 12.1181 [0.000] 15.1922 [0.000] +[kpt 3 9 2] 15.2979 [0.000] 16.0974 [0.000] 16.6643 [0.000] 16.6955 [0.000] 16.8706 [0.000] +[kpt 3 9 3] 17.0641 [0.000] 19.8919 [0.000] 20.0490 [0.000] 26.1443 [0.000] 29.3393 [0.000] +[kpt 3 9 4] 30.1621 [0.000] 30.5959 [0.000] 31.8248 [0.000] 32.2849 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 8 0] -6.6065 [2.000] -6.5429 [2.000] -5.6879 [2.000] -5.6595 [2.000] -2.9473 [2.000] -[kpt 4 8 1] -2.8840 [2.000] 5.4772 [2.000] 5.9135 [2.000] 7.7418 [0.000] 7.8216 [0.000] -[kpt 4 8 2] 17.5559 [0.000] 17.6547 [0.000] 18.7283 [0.000] 19.4343 [0.000] 19.6135 [0.000] -[kpt 4 8 3] 20.2155 [0.000] 22.4156 [0.000] 23.3393 [0.000] 25.3074 [0.000] 25.5709 [0.000] -[kpt 4 8 4] 27.2667 [0.000] 27.9158 [0.000] 29.3490 [0.000] 30.6310 [0.000] +[kpt 4 9 0] -6.6193 [2.000] -6.5563 [2.000] -5.7042 [2.000] -5.6763 [2.000] -2.9737 [2.000] +[kpt 4 9 1] -2.9112 [2.000] 5.4652 [2.000] 5.8988 [2.000] 7.7180 [0.000] 7.7989 [0.000] +[kpt 4 9 2] 17.5350 [0.000] 17.6327 [0.000] 18.7169 [0.000] 19.4269 [0.000] 19.5917 [0.000] +[kpt 4 9 3] 20.1901 [0.000] 22.3819 [0.000] 23.3039 [0.000] 25.2695 [0.000] 25.5335 [0.000] +[kpt 4 9 4] 27.2276 [0.000] 27.8769 [0.000] 29.3044 [0.000] 30.5871 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 8 0] -9.4998 [2.000] -9.3503 [2.000] -3.9189 [2.000] -3.8267 [2.000] 0.7323 [2.000] -[kpt 5 8 1] 0.7648 [2.000] 2.4335 [2.000] 3.4442 [2.000] 10.3059 [0.000] 10.9449 [0.000] -[kpt 5 8 2] 14.3097 [0.000] 14.5220 [0.000] 15.7559 [0.000] 18.9315 [0.000] 21.5268 [0.000] -[kpt 5 8 3] 22.9895 [0.000] 24.4042 [0.000] 24.4243 [0.000] 25.1266 [0.000] 26.1179 [0.000] -[kpt 5 8 4] 27.8871 [0.000] 28.7403 [0.000] 29.2598 [0.000] 30.2277 [0.000] +[kpt 5 9 0] -9.5326 [2.000] -9.3843 [2.000] -3.9510 [2.000] -3.8596 [2.000] 0.7199 [2.000] +[kpt 5 9 1] 0.7521 [2.000] 2.4035 [2.000] 3.4087 [2.000] 10.2776 [0.000] 10.9135 [0.000] +[kpt 5 9 2] 14.2928 [0.000] 14.5028 [0.000] 15.7144 [0.000] 18.8859 [0.000] 21.4922 [0.000] +[kpt 5 9 3] 22.9556 [0.000] 24.3885 [0.000] 24.4085 [0.000] 25.0919 [0.000] 26.0733 [0.000] +[kpt 5 9 4] 27.8753 [0.000] 28.6936 [0.000] 29.2056 [0.000] 30.2077 [0.000] Total charge in supercell = 16.00000000 stress Kinetic term in unit of kbar - 13083.575743 -0.000000 0.000000 - -0.000000 13083.575743 0.000000 - -0.000000 -0.000000 14484.341464 + 13063.860777 -0.000000 0.000000 + -0.000000 13063.860777 0.000000 + 0.000000 0.000000 14463.787406 stress Loc term in unit of kbar - -20044.871112 -0.000000 0.000000 - -0.000000 -20044.871112 -0.000000 - 0.000000 -0.000000 23950.075162 + -20064.947574 -0.024652 0.000037 + -0.024652 -20064.886481 -0.000054 + 0.000037 -0.000054 23963.030468 stress Nonlocal term in unit of kbar - -1318.708502 -0.000000 0.000000 - 0.000000 -1318.708502 0.000000 - -0.000000 -0.000000 -1116.712106 + -1315.939271 0.000000 -0.000000 + -0.000000 -1315.939271 -0.000000 + -0.000000 -0.000000 -1114.139251 stress Hartree term in unit of kbar - 7437.657931 -0.000000 -0.000000 - -0.000000 7437.657931 -0.000000 - -0.000000 -0.000000 -6434.548575 + 7447.075365 0.004643 0.000031 + 0.004643 7447.065866 0.000031 + 0.000031 0.000031 -6445.296099 stress XC term in unit of kbar - -982.985536 0.000000 0.000000 - 0.000000 -982.985536 0.000000 - 0.000000 0.000000 -982.985536 + -980.846754 0.000000 0.000000 + 0.000000 -980.846754 0.000000 + 0.000000 0.000000 -980.846754 stress XC gradcorr in unit of kbar - -57.339439 -0.010680 -0.014059 - -0.010680 -57.376451 -0.024329 - -0.014059 -0.024329 -173.387538 + -57.261694 -0.010396 -0.014018 + -0.010396 -57.299294 -0.024263 + -0.014018 -0.024263 -173.229495 stress XC Nlcc in unit of kbar - -1973.613091 -0.011394 -0.010365 - -0.011394 -1973.642077 -0.017968 - -0.010365 -0.017968 -1927.565526 + -1970.968979 -0.007316 -0.010322 + -0.007316 -1970.991280 -0.017908 + -0.010322 -0.017908 -1924.973512 stress Ewald term in unit of kbar - 3846.302886 0.000000 0.000000 - 0.000000 3846.302886 0.000000 - 0.000000 0.000000 -27774.500738 + 3867.667147 0.000000 0.000000 + 0.000000 3867.667147 -0.000000 + 0.000000 -0.000000 -27762.890197 stress total in unit of kbar - -10.014118 -0.000000 -0.000000 - -0.000000 -10.014118 -0.000000 - 0.000000 0.000000 24.716607 - volume and energy per atom = 8.99476485 -163.90899830 eV + -11.365137 -0.000000 -0.000000 + 0.000000 -11.365137 -0.000000 + 0.000000 -0.000000 25.442566 + volume and energy per atom = 9.00622459 -163.95695821 eV - Vdd took 0.000105 seconds + Vdd took 0.000077 seconds WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.9 Mb -WriteData: writing took 0.0 seconds, writing speed 70.941 Mbps +WriteData: total size of each of the 16 files = 2.9 Mb +WriteData: writing took 0.0 seconds, writing speed 69.999 Mbps WriteRestart: writing took 0.1 seconds @@ -2998,10 +3088,10 @@ WriteRestart: writing took 0.1 seconds Charge analysis using: Voronoi Deformation Density @ION Ion Species X Y Z Charge FX FY FZ Movable -@ION 1 C 0.3867642 0.6698952 3.1634215 -0.006 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 2 C 0.3867642 3.3494759 3.1634215 0.007 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 3 C 0.3867642 0.6698952 9.4902644 -0.007 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 4 C 2.7073492 2.0096856 9.4902644 0.006 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 1 C 0.3867642 0.6698952 3.1634215 -0.003 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 2 C 0.3867642 3.3494759 3.1634215 0.004 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 3 C 0.3867642 0.6698952 9.4902644 -0.009 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 4 C 2.7073492 2.0096856 9.4902644 0.008 0.0000000 0.0000000 0.0000000 1 1 1 mean FX = 0.00000000 Ha/a0 mean FY = 0.00000000 Ha/a0 @@ -3012,38 +3102,38 @@ WriteRestart: writing took 0.1 seconds max FZ = 0.00000000 Ha/a0 (ion 1) max F[x,y,z] = 0.00000000 Ha/a0 max |F| = 0.00000000 Ha/a0 (ion 1) -[ 4 8 50 47 ] write_force.cpp: tolerance = 0.00250000 Ha/a0 +[ 4 9 54 34 ] write_force.cpp: tolerance = 0.00250000 Ha/a0 cell forces (Ha/bohr) - -0.0017716 -0.0000000 -0.0000000 - 0.0008858 -0.0015343 -0.0000000 - 0.0000000 0.0000000 0.0015831 + -0.0020130 -0.0000000 -0.0000000 + 0.0010065 -0.0017433 -0.0000000 + 0.0000000 -0.0000000 0.0016300 WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.9 Mb -WriteData: writing took 0.0 seconds, writing speed 71.513 Mbps -WriteRestart: writing took 0.0 seconds +WriteData: total size of each of the 16 files = 2.9 Mb +WriteData: writing took 0.0 seconds, writing speed 70.650 Mbps +WriteRestart: writing took 0.1 seconds spin flag =0 read_data: psi grid = 24 24 72 -read_data: pe grid = 3 2 2 -read_data: grid_size = 3456 +read_data: pe grid = 4 2 2 +read_data: grid_size = 2592 read_data: fine = 2 2 2 -read_data: fgrid_size = 27648 +read_data: fgrid_size = 20736 read_data: gamma = 0 read_data: nk = 6 read_data: ns = 24 relax: ---------- [rlx: 5/20] ---------- -bfgs: New volume = 246.144650 +bfgs: New volume = 246.686376 - lattice a0: 4.66458983 -0.00000000 0.00000000 - lattice a1: -2.33229491 4.03965329 0.00000000 - lattice a2: 0.00000000 0.00000000 13.06269680 + lattice a0: 4.66518270 0.00000000 0.00000000 + lattice a1: -2.33259135 4.04016673 0.00000000 + lattice a2: 0.00000000 0.00000000 13.08811857 bfgs: step accepted - bfgs: energy error = 9.762244e-04 + bfgs: energy error = 3.962149e-04 bfgs: gradient error = 0.000000e+00 - bfgs: cell grad error = 1.680201e-04 + bfgs: cell grad error = 1.729551e-04 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -3051,109 +3141,109 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 5.76319285 eV -@@ EIGENVALUE SUM = -1.449005 Ha -@@ ION_ION = -16.255379 Ha -@@ ELECTROSTATIC = -7.201695 Ha -@@ VXC = -9.392072 Ha -@@ EXC = -8.580840 Ha -@@ TOTAL ENERGY = -24.094847 Ha +FERMI ENERGY = 5.74784616 eV +@@ EIGENVALUE SUM = -1.466172 Ha +@@ ION_ION = -16.211053 Ha +@@ ELECTROSTATIC = -7.234709 Ha +@@ VXC = -9.392678 Ha +@@ EXC = -8.581833 Ha +@@ TOTAL ENERGY = -24.101089 Ha @@ estimated error = **************** -Charge normalization constant: 1.000000 +Charge normalization constant -1.0: 1.332268e-15 Charge density mixing: Pulay KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 0 0] -11.7885 [2.000] -11.6322 [2.000] -0.1558 [2.000] 0.4174 [2.000] 0.4411 [2.000] -[kpt 0 0 1] 0.9681 [2.000] 1.5165 [2.000] 1.5330 [2.000] 12.7728 [0.000] 14.7218 [0.000] -[kpt 0 0 2] 14.9524 [0.000] 15.8511 [0.000] 16.0358 [0.000] 16.5192 [0.000] 17.5433 [0.000] -[kpt 0 0 3] 17.6058 [0.000] 21.7677 [0.000] 21.9331 [0.000] 25.6547 [0.000] 25.8232 [0.000] -[kpt 0 0 4] 28.7207 [0.000] 30.5945 [0.000] 31.1142 [0.000] 32.3827 [0.000] +[kpt 0 0 0] -11.8275 [2.000] -11.6737 [2.000] -0.1886 [2.000] 0.4154 [2.000] 0.4388 [2.000] +[kpt 0 0 1] 0.9240 [2.000] 1.4687 [2.000] 1.4856 [2.000] 12.7164 [0.000] 14.6992 [0.000] +[kpt 0 0 2] 14.9261 [0.000] 15.8061 [0.000] 15.9967 [0.000] 16.4507 [0.000] 17.4910 [0.000] +[kpt 0 0 3] 17.5532 [0.000] 21.7602 [0.000] 21.9239 [0.000] 25.5586 [0.000] 25.7843 [0.000] +[kpt 0 0 4] 28.6711 [0.000] 30.5631 [0.000] 31.0842 [0.000] 32.3126 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 0 0] -8.2713 [2.000] -8.1552 [2.000] -5.4223 [2.000] -5.3350 [2.000] -0.8005 [2.000] -[kpt 1 0 1] -0.7570 [2.000] 3.7514 [2.000] 4.4707 [2.000] 8.6480 [0.000] 9.1355 [0.000] -[kpt 1 0 2] 15.5326 [0.000] 15.7874 [0.000] 17.0456 [0.000] 18.8214 [0.000] 19.9386 [0.000] -[kpt 1 0 3] 20.8286 [0.000] 23.1407 [0.000] 24.0827 [0.000] 25.4931 [0.000] 26.7839 [0.000] -[kpt 1 0 4] 28.4021 [0.000] 28.9938 [0.000] 29.5122 [0.000] 30.8209 [0.000] +[kpt 1 0 0] -8.2974 [2.000] -8.1818 [2.000] -5.4962 [2.000] -5.4084 [2.000] -0.7806 [2.000] +[kpt 1 0 1] -0.7375 [2.000] 3.7307 [2.000] 4.4478 [2.000] 8.5999 [0.000] 9.0879 [0.000] +[kpt 1 0 2] 15.5436 [0.000] 15.7960 [0.000] 16.9953 [0.000] 18.7741 [0.000] 19.9018 [0.000] +[kpt 1 0 3] 20.7933 [0.000] 23.0668 [0.000] 24.0123 [0.000] 25.4301 [0.000] 26.7319 [0.000] +[kpt 1 0 4] 28.3673 [0.000] 28.9403 [0.000] 29.4542 [0.000] 30.7767 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 0 0] -10.3422 [2.000] -10.2009 [2.000] -2.3819 [2.000] -2.3217 [2.000] -0.0035 [2.000] -[kpt 2 0 1] 0.0329 [2.000] 1.5453 [2.000] 2.5697 [2.000] 11.6538 [0.000] 12.0535 [0.000] -[kpt 2 0 2] 14.5191 [0.000] 15.9062 [0.000] 16.1636 [0.000] 17.7191 [0.000] 19.7699 [0.000] -[kpt 2 0 3] 20.1574 [0.000] 22.5288 [0.000] 23.9098 [0.000] 24.8292 [0.000] 25.4918 [0.000] -[kpt 2 0 4] 27.9987 [0.000] 28.4341 [0.000] 29.7768 [0.000] 31.7868 [0.000] +[kpt 2 0 0] -10.3803 [2.000] -10.2412 [2.000] -2.4827 [2.000] -2.4251 [2.000] 0.0473 [2.000] +[kpt 2 0 1] 0.0819 [2.000] 1.5184 [2.000] 2.5344 [2.000] 11.6046 [0.000] 11.9991 [0.000] +[kpt 2 0 2] 14.4742 [0.000] 15.9259 [0.000] 16.1731 [0.000] 17.6644 [0.000] 19.7681 [0.000] +[kpt 2 0 3] 20.1561 [0.000] 22.5025 [0.000] 23.8531 [0.000] 24.7484 [0.000] 25.3824 [0.000] +[kpt 2 0 4] 27.8989 [0.000] 28.3442 [0.000] 29.7287 [0.000] 31.7339 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 0 0] -12.5227 [2.000] -12.3587 [2.000] -1.0370 [2.000] 0.1268 [2.000] 2.2542 [2.000] -[kpt 3 0 1] 2.2798 [2.000] 2.9216 [2.000] 2.9399 [2.000] 11.8839 [0.000] 15.0733 [0.000] -[kpt 3 0 2] 15.1795 [0.000] 15.7461 [0.000] 16.5435 [0.000] 16.5713 [0.000] 16.7666 [0.000] -[kpt 3 0 3] 16.9427 [0.000] 19.7925 [0.000] 19.9365 [0.000] 25.5108 [0.000] 29.0426 [0.000] -[kpt 3 0 4] 30.0519 [0.000] 30.4537 [0.000] 31.7437 [0.000] 32.0254 [0.000] +[kpt 3 0 0] -12.5614 [2.000] -12.3999 [2.000] -1.0690 [2.000] 0.0832 [2.000] 2.1843 [2.000] +[kpt 3 0 1] 2.2087 [2.000] 2.9359 [2.000] 2.9534 [2.000] 11.8283 [0.000] 15.0560 [0.000] +[kpt 3 0 2] 15.1623 [0.000] 15.6732 [0.000] 16.5102 [0.000] 16.5374 [0.000] 16.7315 [0.000] +[kpt 3 0 3] 16.9052 [0.000] 19.7501 [0.000] 19.8913 [0.000] 25.3948 [0.000] 28.9805 [0.000] +[kpt 3 0 4] 30.0174 [0.000] 30.4166 [0.000] 31.7313 [0.000] 31.9648 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 0 0] -6.7405 [2.000] -6.6839 [2.000] -5.8252 [2.000] -5.7998 [2.000] -3.0828 [2.000] -[kpt 4 0 1] -3.0266 [2.000] 5.3594 [2.000] 5.7632 [2.000] 7.6019 [0.000] 7.6699 [0.000] -[kpt 4 0 2] 17.4149 [0.000] 17.4992 [0.000] 18.5814 [0.000] 19.2727 [0.000] 19.4058 [0.000] -[kpt 4 0 3] 19.9930 [0.000] 22.1966 [0.000] 23.1219 [0.000] 25.0720 [0.000] 25.2366 [0.000] -[kpt 4 0 4] 26.9652 [0.000] 27.6578 [0.000] 28.9058 [0.000] 30.2856 [0.000] +[kpt 4 0 0] -6.7425 [2.000] -6.6870 [2.000] -5.8884 [2.000] -5.8631 [2.000] -3.0932 [2.000] +[kpt 4 0 1] -3.0381 [2.000] 5.3486 [2.000] 5.7478 [2.000] 7.5622 [0.000] 7.6300 [0.000] +[kpt 4 0 2] 17.3858 [0.000] 17.4763 [0.000] 18.5725 [0.000] 19.2685 [0.000] 19.3730 [0.000] +[kpt 4 0 3] 19.9570 [0.000] 22.1432 [0.000] 23.0675 [0.000] 25.0207 [0.000] 25.1758 [0.000] +[kpt 4 0 4] 26.9022 [0.000] 27.6047 [0.000] 28.8376 [0.000] 30.2181 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 0 0] -9.6318 [2.000] -9.4981 [2.000] -4.0531 [2.000] -3.9711 [2.000] 0.5971 [2.000] -[kpt 5 0 1] 0.6255 [2.000] 2.3248 [2.000] 3.2647 [2.000] 10.1877 [0.000] 10.7803 [0.000] -[kpt 5 0 2] 14.1822 [0.000] 14.3712 [0.000] 15.5043 [0.000] 18.5976 [0.000] 21.3572 [0.000] -[kpt 5 0 3] 22.7787 [0.000] 24.2704 [0.000] 24.2887 [0.000] 24.9145 [0.000] 25.7724 [0.000] -[kpt 5 0 4] 27.7944 [0.000] 28.4125 [0.000] 28.8232 [0.000] 30.0294 [0.000] +[kpt 5 0 0] -9.6703 [2.000] -9.5386 [2.000] -4.1075 [2.000] -4.0269 [2.000] 0.5950 [2.000] +[kpt 5 0 1] 0.6227 [2.000] 2.2937 [2.000] 3.2247 [2.000] 10.1466 [0.000] 10.7335 [0.000] +[kpt 5 0 2] 14.1742 [0.000] 14.3604 [0.000] 15.4497 [0.000] 18.5332 [0.000] 21.3123 [0.000] +[kpt 5 0 3] 22.7333 [0.000] 24.2416 [0.000] 24.2594 [0.000] 24.8639 [0.000] 25.7060 [0.000] +[kpt 5 0 4] 27.7825 [0.000] 28.3304 [0.000] 28.7399 [0.000] 30.0048 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 5/20 scf: 0/20 step time: 0.74 scf time: 0.85 secs RMS[dV]: 1.93e-02 ] + quench: [md: 5/20 scf: 0/20 step time: 0.49 scf time: 0.55 secs RMS[dV]: 2.12e-02 ] -average potential = 6.85e-18 -Davidson incomplete convergence steps = 8 -Davidson converged in 4 steps -Davidson converged in 4 steps -Davidson converged in 3 steps -Davidson converged in 8 steps -Davidson converged in 4 steps +average potential = -2.47e-17 +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps -FERMI ENERGY = 5.76183128 eV -@@ EIGENVALUE SUM = -1.450035 Ha -@@ ION_ION = -16.255379 Ha -@@ ELECTROSTATIC = -7.200638 Ha -@@ VXC = -9.391753 Ha -@@ EXC = -8.580573 Ha -@@ TOTAL ENERGY = -24.094872 Ha -@@ estimated error = 4.79e-06 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 5.74524123 eV +@@ EIGENVALUE SUM = -1.467696 Ha +@@ ION_ION = -16.211053 Ha +@@ ELECTROSTATIC = -7.233044 Ha +@@ VXC = -9.391929 Ha +@@ EXC = -8.581207 Ha +@@ TOTAL ENERGY = -24.101070 Ha +@@ estimated error = 2.44e-03 Ha +Charge normalization constant -1.0: -8.881784e-16 Charge density mixing: Pulay - quench: [md: 5/20 scf: 1/20 step time: 1.23 scf time: 2.08 secs RMS[dV]: 6.15e-04 ] + quench: [md: 5/20 scf: 1/20 step time: 0.40 scf time: 0.96 secs RMS[dV]: 7.25e-03 ] -average potential = 2.01e-16 +average potential = -1.18e-16 Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps @@ -3161,172 +3251,193 @@ Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -FERMI ENERGY = 5.76010518 eV -@@ EIGENVALUE SUM = -1.451458 Ha -@@ ION_ION = -16.255379 Ha -@@ ELECTROSTATIC = -7.199126 Ha -@@ VXC = -9.391312 Ha -@@ EXC = -8.580221 Ha -@@ TOTAL ENERGY = -24.094872 Ha -@@ estimated error = 2.70e-06 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 5.72582598 eV +@@ EIGENVALUE SUM = -1.479303 Ha +@@ ION_ION = -16.211053 Ha +@@ ELECTROSTATIC = -7.221066 Ha +@@ VXC = -9.387396 Ha +@@ EXC = -8.577447 Ha +@@ TOTAL ENERGY = -24.101472 Ha +@@ estimated error = 1.98e-03 Ha +Charge normalization constant -1.0: -3.552714e-15 Charge density mixing: Pulay - quench: [md: 5/20 scf: 2/20 step time: 0.62 scf time: 2.70 secs RMS[dV]: 4.68e-04 ] + quench: [md: 5/20 scf: 2/20 step time: 0.37 scf time: 1.33 secs RMS[dV]: 6.12e-03 ] -average potential = 2.65e-16 -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps +average potential = 6.03e-17 +Davidson converged in 4 steps +Davidson converged in 4 steps +Davidson converged in 4 steps +Davidson converged in 4 steps +Davidson converged in 5 steps +Davidson converged in 4 steps -FERMI ENERGY = 5.75456100 eV -@@ EIGENVALUE SUM = -1.456028 Ha -@@ ION_ION = -16.255379 Ha -@@ ELECTROSTATIC = -7.194269 Ha -@@ VXC = -9.389900 Ha -@@ EXC = -8.579096 Ha -@@ TOTAL ENERGY = -24.094871 Ha -@@ estimated error = 1.55e-06 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 5.72629197 eV +@@ EIGENVALUE SUM = -1.478807 Ha +@@ ION_ION = -16.211053 Ha +@@ ELECTROSTATIC = -7.221596 Ha +@@ VXC = -9.387536 Ha +@@ EXC = -8.577567 Ha +@@ TOTAL ENERGY = -24.101488 Ha +@@ estimated error = 1.44e-06 Ha +Charge normalization constant -1.0: 2.442491e-15 Charge density mixing: Pulay - quench: [md: 5/20 scf: 3/20 step time: 0.73 scf time: 3.43 secs RMS[dV]: 3.88e-04 ] + quench: [md: 5/20 scf: 3/20 step time: 0.86 scf time: 2.19 secs RMS[dV]: 3.11e-04 ] -average potential = -2.38e-16 -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps +average potential = -1.45e-16 +Davidson converged in 8 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson incomplete convergence steps = 8 Davidson converged in 1 steps -Davidson converged in 3 steps -Davidson converged in 2 steps -FERMI ENERGY = 5.75481049 eV -@@ EIGENVALUE SUM = -1.455814 Ha -@@ ION_ION = -16.255379 Ha -@@ ELECTROSTATIC = -7.194492 Ha -@@ VXC = -9.389969 Ha -@@ EXC = -8.579156 Ha -@@ TOTAL ENERGY = -24.094871 Ha -@@ estimated error = 6.52e-08 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 5.72792645 eV +@@ EIGENVALUE SUM = -1.477327 Ha +@@ ION_ION = -16.211053 Ha +@@ ELECTROSTATIC = -7.223130 Ha +@@ VXC = -9.387951 Ha +@@ EXC = -8.577931 Ha +@@ TOTAL ENERGY = -24.101489 Ha +@@ estimated error = 1.44e-06 Ha +Charge normalization constant -1.0: 1.998401e-15 Charge density mixing: Pulay - quench: [md: 5/20 scf: 4/20 step time: 0.73 scf time: 4.16 secs RMS[dV]: 4.05e-05 ] + quench: [md: 5/20 scf: 4/20 step time: 0.57 scf time: 2.76 secs RMS[dV]: 2.70e-04 ] -average potential = 1.01e-16 -Davidson converged in 1 steps -Davidson converged in 1 steps +average potential = 0.00e+00 Davidson converged in 1 steps Davidson converged in 2 steps +Davidson converged in 2 steps Davidson converged in 1 steps -Davidson converged in 1 steps +Davidson converged in 2 steps +Davidson converged in 2 steps -FERMI ENERGY = 5.75472860 eV -@@ EIGENVALUE SUM = -1.455852 Ha -@@ ION_ION = -16.255379 Ha -@@ ELECTROSTATIC = -7.194440 Ha -@@ VXC = -9.389966 Ha -@@ EXC = -8.579167 Ha -@@ TOTAL ENERGY = -24.094871 Ha -@@ estimated error = 3.62e-08 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 5.73014314 eV +@@ EIGENVALUE SUM = -1.475291 Ha +@@ ION_ION = -16.211053 Ha +@@ ELECTROSTATIC = -7.225236 Ha +@@ VXC = -9.388517 Ha +@@ EXC = -8.578429 Ha +@@ TOTAL ENERGY = -24.101493 Ha +@@ estimated error = 5.23e-07 Ha +Charge normalization constant -1.0: 6.217249e-15 Charge density mixing: Pulay KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 5 0] -11.8002 [2.000] -11.6440 [2.000] -0.1627 [2.000] 0.4037 [2.000] 0.4273 [2.000] -[kpt 0 5 1] 0.9602 [2.000] 1.5025 [2.000] 1.5190 [2.000] 12.7690 [0.000] 14.7114 [0.000] -[kpt 0 5 2] 14.9417 [0.000] 15.8397 [0.000] 16.0234 [0.000] 16.5127 [0.000] 17.5305 [0.000] -[kpt 0 5 3] 17.5929 [0.000] 21.7548 [0.000] 21.9199 [0.000] 25.6489 [0.000] 25.8166 [0.000] -[kpt 0 5 4] 28.7160 [0.000] 30.5874 [0.000] 31.1067 [0.000] 32.3281 [0.000] +[kpt 0 5 0] -11.8394 [2.000] -11.6857 [2.000] -0.1973 [2.000] 0.3809 [2.000] 0.4041 [2.000] +[kpt 0 5 1] 0.9146 [2.000] 1.4718 [2.000] 1.4880 [2.000] 12.7104 [0.000] 14.6835 [0.000] +[kpt 0 5 2] 14.9106 [0.000] 15.8036 [0.000] 15.9899 [0.000] 16.4414 [0.000] 17.4853 [0.000] +[kpt 0 5 3] 17.5468 [0.000] 21.7262 [0.000] 21.8891 [0.000] 25.5518 [0.000] 25.7806 [0.000] +[kpt 0 5 4] 28.6588 [0.000] 30.5546 [0.000] 31.0725 [0.000] 32.2373 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 5 0] -8.2835 [2.000] -8.1675 [2.000] -5.4349 [2.000] -5.3477 [2.000] -0.8140 [2.000] -[kpt 1 5 1] -0.7706 [2.000] 3.7439 [2.000] 4.4624 [2.000] 8.6397 [0.000] 9.1263 [0.000] -[kpt 1 5 2] 15.5211 [0.000] 15.7757 [0.000] 17.0411 [0.000] 18.8151 [0.000] 19.9327 [0.000] -[kpt 1 5 3] 20.8224 [0.000] 23.1308 [0.000] 24.0722 [0.000] 25.4824 [0.000] 26.7734 [0.000] -[kpt 1 5 4] 28.3882 [0.000] 28.9858 [0.000] 29.4983 [0.000] 30.8055 [0.000] +[kpt 1 5 0] -8.3226 [2.000] -8.2084 [2.000] -5.4568 [2.000] -5.3710 [2.000] -0.8401 [2.000] +[kpt 1 5 1] -0.7974 [2.000] 3.7097 [2.000] 4.4222 [2.000] 8.6144 [0.000] 9.0970 [0.000] +[kpt 1 5 2] 15.4828 [0.000] 15.7338 [0.000] 16.9889 [0.000] 18.7709 [0.000] 19.8960 [0.000] +[kpt 1 5 3] 20.7826 [0.000] 23.0849 [0.000] 24.0205 [0.000] 25.4369 [0.000] 26.7213 [0.000] +[kpt 1 5 4] 28.3483 [0.000] 28.9304 [0.000] 29.4558 [0.000] 30.7581 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 5 0] -10.3541 [2.000] -10.2130 [2.000] -2.3950 [2.000] -2.3349 [2.000] -0.0171 [2.000] -[kpt 2 5 1] 0.0192 [2.000] 1.5382 [2.000] 2.5616 [2.000] 11.6446 [0.000] 12.0438 [0.000] -[kpt 2 5 2] 14.5151 [0.000] 15.8946 [0.000] 16.1517 [0.000] 17.7130 [0.000] 19.7580 [0.000] -[kpt 2 5 3] 20.1445 [0.000] 22.5226 [0.000] 23.9023 [0.000] 24.8190 [0.000] 25.4791 [0.000] -[kpt 2 5 4] 27.9905 [0.000] 28.4267 [0.000] 29.7708 [0.000] 31.7745 [0.000] +[kpt 2 5 0] -10.3936 [2.000] -10.2547 [2.000] -2.4193 [2.000] -2.3604 [2.000] -0.0518 [2.000] +[kpt 2 5 1] -0.0162 [2.000] 1.5031 [2.000] 2.5165 [2.000] 11.6163 [0.000] 12.0101 [0.000] +[kpt 2 5 2] 14.4585 [0.000] 15.8639 [0.000] 16.1180 [0.000] 17.6446 [0.000] 19.7312 [0.000] +[kpt 2 5 3] 20.1145 [0.000] 22.4824 [0.000] 23.8545 [0.000] 24.7732 [0.000] 25.4298 [0.000] +[kpt 2 5 4] 27.9100 [0.000] 28.3728 [0.000] 29.7158 [0.000] 31.7205 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 5 0] -12.5343 [2.000] -12.3704 [2.000] -1.0438 [2.000] 0.1190 [2.000] 2.2401 [2.000] -[kpt 3 5 1] 2.2657 [2.000] 2.9072 [2.000] 2.9255 [2.000] 11.8802 [0.000] 15.0612 [0.000] -[kpt 3 5 2] 15.1670 [0.000] 15.7402 [0.000] 16.5303 [0.000] 16.5581 [0.000] 16.7554 [0.000] -[kpt 3 5 3] 16.9312 [0.000] 19.7802 [0.000] 19.9240 [0.000] 25.5056 [0.000] 29.0288 [0.000] -[kpt 3 5 4] 30.0429 [0.000] 30.4440 [0.000] 31.7404 [0.000] 32.0130 [0.000] +[kpt 3 5 0] -12.5735 [2.000] -12.4121 [2.000] -1.0783 [2.000] 0.0731 [2.000] 2.2019 [2.000] +[kpt 3 5 1] 2.2270 [2.000] 2.8849 [2.000] 2.9029 [2.000] 11.8205 [0.000] 15.0267 [0.000] +[kpt 3 5 2] 15.1333 [0.000] 15.6642 [0.000] 16.5061 [0.000] 16.5334 [0.000] 16.7209 [0.000] +[kpt 3 5 3] 16.8946 [0.000] 19.7403 [0.000] 19.8820 [0.000] 25.3862 [0.000] 28.9579 [0.000] +[kpt 3 5 4] 30.0071 [0.000] 30.4047 [0.000] 31.7201 [0.000] 31.9540 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 5 0] -6.7529 [2.000] -6.6964 [2.000] -5.8378 [2.000] -5.8124 [2.000] -3.0957 [2.000] -[kpt 4 5 1] -3.0396 [2.000] 5.3515 [2.000] 5.7547 [2.000] 7.5930 [0.000] 7.6611 [0.000] -[kpt 4 5 2] 17.4097 [0.000] 17.4932 [0.000] 18.5715 [0.000] 19.2602 [0.000] 19.3995 [0.000] -[kpt 4 5 3] 19.9866 [0.000] 22.1858 [0.000] 23.1105 [0.000] 25.0637 [0.000] 25.2301 [0.000] -[kpt 4 5 4] 26.9578 [0.000] 27.6476 [0.000] 28.8972 [0.000] 30.1912 [0.000] +[kpt 4 5 0] -6.7746 [2.000] -6.7190 [2.000] -5.8629 [2.000] -5.8381 [2.000] -3.1299 [2.000] +[kpt 4 5 1] -3.0750 [2.000] 5.3314 [2.000] 5.7301 [2.000] 7.5606 [0.000] 7.6288 [0.000] +[kpt 4 5 2] 17.3795 [0.000] 17.4609 [0.000] 18.5495 [0.000] 19.2404 [0.000] 19.3643 [0.000] +[kpt 4 5 3] 19.9470 [0.000] 22.1377 [0.000] 23.0607 [0.000] 25.0106 [0.000] 25.1714 [0.000] +[kpt 4 5 4] 26.8995 [0.000] 27.5920 [0.000] 28.8250 [0.000] 30.1192 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 5 0] -9.6438 [2.000] -9.5103 [2.000] -4.0658 [2.000] -3.9840 [2.000] 0.5832 [2.000] -[kpt 5 5 1] 0.6115 [2.000] 2.3175 [2.000] 3.2565 [2.000] 10.1791 [0.000] 10.7709 [0.000] -[kpt 5 5 2] 14.1710 [0.000] 14.3600 [0.000] 15.4999 [0.000] 18.5913 [0.000] 21.3508 [0.000] -[kpt 5 5 3] 22.7713 [0.000] 24.2559 [0.000] 24.2741 [0.000] 24.9026 [0.000] 25.7630 [0.000] -[kpt 5 5 4] 27.7910 [0.000] 28.4020 [0.000] 28.8136 [0.000] 30.0248 [0.000] +[kpt 5 5 0] -9.6837 [2.000] -9.5523 [2.000] -4.1055 [2.000] -4.0250 [2.000] 0.5618 [2.000] +[kpt 5 5 1] 0.5896 [2.000] 2.2815 [2.000] 3.2110 [2.000] 10.1434 [0.000] 10.7295 [0.000] +[kpt 5 5 2] 14.1447 [0.000] 14.3302 [0.000] 15.4438 [0.000] 18.5252 [0.000] 21.3057 [0.000] +[kpt 5 5 3] 22.7239 [0.000] 24.2296 [0.000] 24.2476 [0.000] 24.8533 [0.000] 25.6951 [0.000] +[kpt 5 5 4] 27.7720 [0.000] 28.3321 [0.000] 28.7351 [0.000] 29.9911 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 5/20 scf: 5/20 step time: 0.63 scf time: 4.79 secs RMS[dV]: 7.52e-05 ] + quench: [md: 5/20 scf: 5/20 step time: 0.42 scf time: 3.17 secs RMS[dV]: 1.29e-04 ] -average potential = 1.25e-16 -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps +average potential = 1.81e-16 +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 3 steps +Davidson converged in 2 steps + +FERMI ENERGY = 5.72989761 eV +@@ EIGENVALUE SUM = -1.475433 Ha +@@ ION_ION = -16.211053 Ha +@@ ELECTROSTATIC = -7.225077 Ha +@@ VXC = -9.388454 Ha +@@ EXC = -8.578384 Ha +@@ TOTAL ENERGY = -24.101493 Ha +@@ estimated error = 2.79e-08 Ha +Charge normalization constant -1.0: -1.776357e-15 +Charge density mixing: Pulay + quench: [md: 5/20 scf: 6/20 step time: 0.49 scf time: 3.66 secs RMS[dV]: 3.27e-05 ] + + +average potential = 1.01e-16 +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps -FERMI ENERGY = 5.75480264 eV -@@ EIGENVALUE SUM = -1.455774 Ha -@@ ION_ION = -16.255379 Ha -@@ ELECTROSTATIC = -7.194521 Ha -@@ VXC = -9.389991 Ha -@@ EXC = -8.579189 Ha -@@ TOTAL ENERGY = -24.094871 Ha -@@ estimated error = 7.13e-09 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 5.73013419 eV +@@ EIGENVALUE SUM = -1.475195 Ha +@@ ION_ION = -16.211053 Ha +@@ ELECTROSTATIC = -7.225319 Ha +@@ VXC = -9.388510 Ha +@@ EXC = -8.578438 Ha +@@ TOTAL ENERGY = -24.101493 Ha +@@ estimated error = 8.26e-09 Ha +Charge normalization constant -1.0: 1.998401e-15 Charge density mixing: Pulay - quench: [md: 5/20 scf: 6/20 step time: 0.60 scf time: 5.39 secs RMS[dV]: 1.57e-05 ] + quench: [md: 5/20 scf: 7/20 step time: 0.45 scf time: 4.12 secs RMS[dV]: 2.31e-05 ] -average potential = -2.66e-16 +average potential = -1.40e-16 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -3334,145 +3445,166 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 5.75492975 eV -@@ EIGENVALUE SUM = -1.455647 Ha -@@ ION_ION = -16.255379 Ha -@@ ELECTROSTATIC = -7.194651 Ha -@@ VXC = -9.390032 Ha -@@ EXC = -8.579226 Ha -@@ TOTAL ENERGY = -24.094871 Ha -@@ estimated error = 2.66e-09 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 5.72967920 eV +@@ EIGENVALUE SUM = -1.475596 Ha +@@ ION_ION = -16.211053 Ha +@@ ELECTROSTATIC = -7.224893 Ha +@@ VXC = -9.388377 Ha +@@ EXC = -8.578329 Ha +@@ TOTAL ENERGY = -24.101494 Ha +@@ estimated error = 6.46e-09 Ha +Charge normalization constant -1.0: -4.440892e-15 Charge density mixing: Pulay - quench: [md: 5/20 scf: 7/20 step time: 0.74 scf time: 6.13 secs RMS[dV]: 1.57e-05 ] + quench: [md: 5/20 scf: 8/20 step time: 0.43 scf time: 4.54 secs RMS[dV]: 1.44e-05 ] +average potential = 5.21e-17 +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 2 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 2 steps + +FERMI ENERGY = 5.72986744 eV +@@ EIGENVALUE SUM = -1.475419 Ha +@@ ION_ION = -16.211053 Ha +@@ ELECTROSTATIC = -7.225076 Ha +@@ VXC = -9.388425 Ha +@@ EXC = -8.578372 Ha +@@ TOTAL ENERGY = -24.101494 Ha +@@ estimated error = 3.95e-09 Ha +Charge normalization constant -1.0: -1.776357e-15 +Charge density mixing: Pulay + quench: [md: 5/20 scf: 9/20 step time: 0.35 scf time: 4.89 secs RMS[dV]: 1.17e-05 ] - Convergence criterion reached: Energy variation (6.16e-11) is lower than threshold (1.00e-09) + + + Convergence criterion reached: Energy variation (1.83e-11) is lower than threshold (1.00e-09) potential convergence has been achieved. stopping ... -[ 5 8 58 54 ] Quench.cpp: final total energy = -24.09487118 Ha +[ 5 10 64 39 ] Quench.cpp: final total energy = -24.10149412 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 8 0] -11.7998 [2.000] -11.6437 [2.000] -0.1626 [2.000] 0.4041 [2.000] 0.4278 [2.000] -[kpt 0 8 1] 0.9604 [2.000] 1.5030 [2.000] 1.5195 [2.000] 12.7688 [0.000] 14.7117 [0.000] -[kpt 0 8 2] 14.9420 [0.000] 15.8400 [0.000] 16.0237 [0.000] 16.5125 [0.000] 17.5308 [0.000] -[kpt 0 8 3] 17.5933 [0.000] 21.7552 [0.000] 21.9203 [0.000] 25.6489 [0.000] 25.8165 [0.000] -[kpt 0 8 4] 28.7159 [0.000] 30.5874 [0.000] 31.1067 [0.000] 32.3278 [0.000] +[kpt 0 10 0] -11.8396 [2.000] -11.6859 [2.000] -0.1975 [2.000] 0.3806 [2.000] 0.4038 [2.000] +[kpt 0 10 1] 0.9144 [2.000] 1.4717 [2.000] 1.4878 [2.000] 12.7102 [0.000] 14.6833 [0.000] +[kpt 0 10 2] 14.9104 [0.000] 15.8034 [0.000] 15.9896 [0.000] 16.4411 [0.000] 17.4852 [0.000] +[kpt 0 10 3] 17.5467 [0.000] 21.7259 [0.000] 21.8889 [0.000] 25.5515 [0.000] 25.7803 [0.000] +[kpt 0 10 4] 28.6584 [0.000] 30.5542 [0.000] 31.0721 [0.000] 32.2360 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 8 0] -8.2831 [2.000] -8.1671 [2.000] -5.4345 [2.000] -5.3473 [2.000] -0.8136 [2.000] -[kpt 1 8 1] -0.7701 [2.000] 3.7441 [2.000] 4.4626 [2.000] 8.6398 [0.000] 9.1266 [0.000] -[kpt 1 8 2] 15.5214 [0.000] 15.7760 [0.000] 17.0409 [0.000] 18.8150 [0.000] 19.9326 [0.000] -[kpt 1 8 3] 20.8222 [0.000] 23.1310 [0.000] 24.0724 [0.000] 25.4826 [0.000] 26.7734 [0.000] -[kpt 1 8 4] 28.3885 [0.000] 28.9857 [0.000] 29.4986 [0.000] 30.8045 [0.000] +[kpt 1 10 0] -8.3229 [2.000] -8.2086 [2.000] -5.4569 [2.000] -5.3711 [2.000] -0.8404 [2.000] +[kpt 1 10 1] -0.7977 [2.000] 3.7095 [2.000] 4.4220 [2.000] 8.6142 [0.000] 9.0968 [0.000] +[kpt 1 10 2] 15.4824 [0.000] 15.7334 [0.000] 16.9887 [0.000] 18.7706 [0.000] 19.8957 [0.000] +[kpt 1 10 3] 20.7822 [0.000] 23.0847 [0.000] 24.0202 [0.000] 25.4368 [0.000] 26.7207 [0.000] +[kpt 1 10 4] 28.3477 [0.000] 28.9295 [0.000] 29.4553 [0.000] 30.7538 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 8 0] -10.3537 [2.000] -10.2126 [2.000] -2.3946 [2.000] -2.3345 [2.000] -0.0167 [2.000] -[kpt 2 8 1] 0.0197 [2.000] 1.5383 [2.000] 2.5618 [2.000] 11.6448 [0.000] 12.0440 [0.000] -[kpt 2 8 2] 14.5149 [0.000] 15.8949 [0.000] 16.1520 [0.000] 17.7128 [0.000] 19.7583 [0.000] -[kpt 2 8 3] 20.1449 [0.000] 22.5225 [0.000] 23.9023 [0.000] 24.8193 [0.000] 25.4795 [0.000] -[kpt 2 8 4] 27.9903 [0.000] 28.4267 [0.000] 29.7706 [0.000] 31.7740 [0.000] +[kpt 2 10 0] -10.3938 [2.000] -10.2549 [2.000] -2.4194 [2.000] -2.3604 [2.000] -0.0521 [2.000] +[kpt 2 10 1] -0.0166 [2.000] 1.5029 [2.000] 2.5163 [2.000] 11.6161 [0.000] 12.0099 [0.000] +[kpt 2 10 2] 14.4583 [0.000] 15.8636 [0.000] 16.1177 [0.000] 17.6443 [0.000] 19.7309 [0.000] +[kpt 2 10 3] 20.1143 [0.000] 22.4821 [0.000] 23.8543 [0.000] 24.7730 [0.000] 25.4297 [0.000] +[kpt 2 10 4] 27.9094 [0.000] 28.3727 [0.000] 29.7151 [0.000] 31.7175 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 8 0] -12.5340 [2.000] -12.3701 [2.000] -1.0437 [2.000] 0.1192 [2.000] 2.2406 [2.000] -[kpt 3 8 1] 2.2661 [2.000] 2.9077 [2.000] 2.9260 [2.000] 11.8799 [0.000] 15.0616 [0.000] -[kpt 3 8 2] 15.1674 [0.000] 15.7400 [0.000] 16.5307 [0.000] 16.5585 [0.000] 16.7557 [0.000] -[kpt 3 8 3] 16.9315 [0.000] 19.7805 [0.000] 19.9243 [0.000] 25.5056 [0.000] 29.0285 [0.000] -[kpt 3 8 4] 30.0430 [0.000] 30.4441 [0.000] 31.7404 [0.000] 32.0123 [0.000] +[kpt 3 10 0] -12.5737 [2.000] -12.4124 [2.000] -1.0785 [2.000] 0.0729 [2.000] 2.2017 [2.000] +[kpt 3 10 1] 2.2268 [2.000] 2.8846 [2.000] 2.9026 [2.000] 11.8203 [0.000] 15.0265 [0.000] +[kpt 3 10 2] 15.1331 [0.000] 15.6639 [0.000] 16.5061 [0.000] 16.5334 [0.000] 16.7207 [0.000] +[kpt 3 10 3] 16.8943 [0.000] 19.7401 [0.000] 19.8818 [0.000] 25.3859 [0.000] 28.9551 [0.000] +[kpt 3 10 4] 30.0064 [0.000] 30.4036 [0.000] 31.7200 [0.000] 31.9488 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 8 0] -6.7526 [2.000] -6.6961 [2.000] -5.8374 [2.000] -5.8120 [2.000] -3.0953 [2.000] -[kpt 4 8 1] -3.0392 [2.000] 5.3517 [2.000] 5.7549 [2.000] 7.5932 [0.000] 7.6614 [0.000] -[kpt 4 8 2] 17.4095 [0.000] 17.4931 [0.000] 18.5717 [0.000] 19.2606 [0.000] 19.3994 [0.000] -[kpt 4 8 3] 19.9865 [0.000] 22.1860 [0.000] 23.1108 [0.000] 25.0638 [0.000] 25.2301 [0.000] -[kpt 4 8 4] 26.9579 [0.000] 27.6478 [0.000] 28.8970 [0.000] 30.1912 [0.000] +[kpt 4 10 0] -6.7748 [2.000] -6.7193 [2.000] -5.8630 [2.000] -5.8382 [2.000] -3.1302 [2.000] +[kpt 4 10 1] -3.0752 [2.000] 5.3312 [2.000] 5.7299 [2.000] 7.5603 [0.000] 7.6286 [0.000] +[kpt 4 10 2] 17.3793 [0.000] 17.4606 [0.000] 18.5492 [0.000] 19.2401 [0.000] 19.3641 [0.000] +[kpt 4 10 3] 19.9467 [0.000] 22.1375 [0.000] 23.0605 [0.000] 25.0103 [0.000] 25.1713 [0.000] +[kpt 4 10 4] 26.8991 [0.000] 27.5915 [0.000] 28.8239 [0.000] 30.1162 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 8 0] -9.6435 [2.000] -9.5099 [2.000] -4.0654 [2.000] -3.9836 [2.000] 0.5836 [2.000] -[kpt 5 8 1] 0.6120 [2.000] 2.3176 [2.000] 3.2567 [2.000] 10.1793 [0.000] 10.7711 [0.000] -[kpt 5 8 2] 14.1713 [0.000] 14.3603 [0.000] 15.4996 [0.000] 18.5911 [0.000] 21.3507 [0.000] -[kpt 5 8 3] 22.7712 [0.000] 24.2564 [0.000] 24.2746 [0.000] 24.9029 [0.000] 25.7631 [0.000] -[kpt 5 8 4] 27.7910 [0.000] 28.4021 [0.000] 28.8135 [0.000] 30.0248 [0.000] +[kpt 5 10 0] -9.6839 [2.000] -9.5525 [2.000] -4.1056 [2.000] -4.0251 [2.000] 0.5615 [2.000] +[kpt 5 10 1] 0.5894 [2.000] 2.2813 [2.000] 3.2108 [2.000] 10.1432 [0.000] 10.7292 [0.000] +[kpt 5 10 2] 14.1444 [0.000] 14.3299 [0.000] 15.4435 [0.000] 18.5249 [0.000] 21.3054 [0.000] +[kpt 5 10 3] 22.7236 [0.000] 24.2295 [0.000] 24.2475 [0.000] 24.8530 [0.000] 25.6947 [0.000] +[kpt 5 10 4] 27.7718 [0.000] 28.3315 [0.000] 28.7341 [0.000] 29.9909 [0.000] Total charge in supercell = 16.00000000 stress Kinetic term in unit of kbar - 12905.604384 0.000000 -0.000000 - 0.000000 12905.604384 -0.000000 - -0.000000 -0.000000 14284.730395 + 12873.940238 0.000000 0.000000 + 0.000000 12873.940238 0.000000 + 0.000000 0.000000 14250.977469 stress Loc term in unit of kbar - -20424.285307 -0.000000 -0.000000 - -0.000000 -20424.285307 -0.000000 - -0.000000 -0.000000 24275.913093 + -20465.931021 0.001063 0.000007 + 0.001063 -20465.933217 0.000005 + 0.000007 0.000005 24306.397344 stress Nonlocal term in unit of kbar - -1301.015456 0.000000 -0.000000 - -0.000000 -1301.015456 -0.000000 - -0.000000 -0.000000 -1101.378960 + -1297.030736 -0.000000 0.000000 + 0.000000 -1297.030736 0.000000 + 0.000000 0.000000 -1097.819757 stress Hartree term in unit of kbar - 7609.781672 -0.000000 0.000000 - -0.000000 7609.781672 -0.000000 - 0.000000 -0.000000 -6619.992997 + 7629.347417 -0.000360 -0.000002 + -0.000360 7629.348153 -0.000002 + -0.000002 -0.000002 -6641.710091 stress XC term in unit of kbar - -969.133789 0.000000 0.000000 - 0.000000 -969.133789 0.000000 - 0.000000 0.000000 -969.133789 + -966.110409 0.000000 0.000000 + 0.000000 -966.110409 0.000000 + 0.000000 0.000000 -966.110409 stress XC gradcorr in unit of kbar - -56.582610 -0.010530 -0.013621 - -0.010530 -56.619101 -0.023572 - -0.013621 -0.023572 -171.930574 + -56.458952 -0.010521 -0.013560 + -0.010521 -56.495334 -0.023465 + -0.013560 -0.023465 -171.664971 stress XC Nlcc in unit of kbar - -1946.792189 -0.010957 -0.010083 - -0.010957 -1946.820454 -0.017480 - -0.010083 -0.017480 -1901.338849 + -1942.377913 -0.006782 -0.010032 + -0.006782 -1942.401141 -0.017394 + -0.010032 -0.017394 -1897.026445 stress Ewald term in unit of kbar - 4173.255247 0.000000 0.000000 - 0.000000 4173.255247 -0.000000 - 0.000000 -0.000000 -27776.129378 + 4213.875597 0.000000 0.000000 + 0.000000 4213.875597 0.000000 + 0.000000 0.000000 -27761.836800 stress total in unit of kbar - -9.200427 -0.000000 0.000000 - -0.000000 -9.200427 0.000000 - -0.000000 -0.000000 20.738941 - volume and energy per atom = 9.11871846 -163.91370106 eV + -10.776314 0.000000 0.000000 + 0.000000 -10.776314 0.000000 + -0.000000 0.000000 21.206339 + volume and energy per atom = 9.13878736 -163.95875586 eV - Vdd took 0.000106 seconds + Vdd took 0.000076 seconds WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.9 Mb -WriteData: writing took 0.0 seconds, writing speed 70.657 Mbps -WriteRestart: writing took 0.0 seconds +WriteData: total size of each of the 16 files = 2.9 Mb +WriteData: writing took 0.0 seconds, writing speed 68.873 Mbps +WriteRestart: writing took 0.1 seconds @@ -3480,10 +3612,10 @@ WriteRestart: writing took 0.0 seconds Charge analysis using: Voronoi Deformation Density @ION Ion Species X Y Z Charge FX FY FZ Movable -@ION 1 C 0.3867642 0.6698952 3.1634215 -0.006 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 2 C 0.3867642 3.3494759 3.1634215 0.007 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 3 C 0.3867642 0.6698952 9.4902644 -0.008 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 4 C 2.7073492 2.0096856 9.4902644 0.007 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 1 C 0.3867642 0.6698952 3.1634215 -0.003 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 2 C 0.3867642 3.3494759 3.1634215 0.004 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 3 C 0.3867642 0.6698952 9.4902644 -0.009 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 4 C 2.7073492 2.0096856 9.4902644 0.008 0.0000000 0.0000000 0.0000000 1 1 1 mean FX = 0.00000000 Ha/a0 mean FY = 0.00000000 Ha/a0 @@ -3494,38 +3626,38 @@ WriteRestart: writing took 0.0 seconds max FZ = 0.00000000 Ha/a0 (ion 1) max F[x,y,z] = 0.00000000 Ha/a0 max |F| = 0.00000000 Ha/a0 (ion 1) -[ 5 8 58 54 ] write_force.cpp: tolerance = 0.00250000 Ha/a0 +[ 5 10 64 40 ] write_force.cpp: tolerance = 0.00250000 Ha/a0 cell forces (Ha/bohr) - -0.0016502 -0.0000000 0.0000000 - 0.0008251 -0.0014291 0.0000000 - -0.0000000 -0.0000000 0.0013283 + -0.0019368 0.0000000 0.0000000 + 0.0009684 -0.0016773 0.0000000 + -0.0000000 0.0000000 0.0013586 WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.9 Mb -WriteData: writing took 0.0 seconds, writing speed 70.444 Mbps +WriteData: total size of each of the 16 files = 2.9 Mb +WriteData: writing took 0.0 seconds, writing speed 69.558 Mbps WriteRestart: writing took 0.1 seconds spin flag =0 read_data: psi grid = 24 24 72 -read_data: pe grid = 3 2 2 -read_data: grid_size = 3456 +read_data: pe grid = 4 2 2 +read_data: grid_size = 2592 read_data: fine = 2 2 2 -read_data: fgrid_size = 27648 +read_data: fgrid_size = 20736 read_data: gamma = 0 read_data: nk = 6 read_data: ns = 24 relax: ---------- [rlx: 6/20] ---------- -bfgs: New volume = 251.108893 +bfgs: New volume = 251.973132 - lattice a0: 4.66389626 -0.00000000 0.00000000 - lattice a1: -2.33194813 4.03905264 0.00000000 - lattice a2: 0.00000000 0.00000000 13.33010893 + lattice a0: 4.66440863 0.00000000 0.00000000 + lattice a1: -2.33220431 4.03949636 0.00000000 + lattice a2: 0.00000000 0.00000000 13.37304860 bfgs: step accepted - bfgs: energy error = 1.382586e-03 + bfgs: energy error = 5.285008e-04 bfgs: gradient error = 0.000000e+00 - bfgs: cell grad error = 1.409805e-04 + bfgs: cell grad error = 1.441578e-04 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -3533,427 +3665,448 @@ Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps -FERMI ENERGY = 5.54129728 eV -@@ EIGENVALUE SUM = -1.572049 Ha -@@ ION_ION = -15.778493 Ha -@@ ELECTROSTATIC = -7.556380 Ha -@@ VXC = -9.392892 Ha -@@ EXC = -8.581743 Ha -@@ TOTAL ENERGY = -24.095773 Ha +FERMI ENERGY = 5.51318725 eV +@@ EIGENVALUE SUM = -1.595853 Ha +@@ ION_ION = -15.702976 Ha +@@ ELECTROSTATIC = -7.613394 Ha +@@ VXC = -9.393709 Ha +@@ EXC = -8.582876 Ha +@@ TOTAL ENERGY = -24.101390 Ha @@ estimated error = **************** -Charge normalization constant: 1.000000 +Charge normalization constant -1.0: 2.886580e-15 Charge density mixing: Pulay KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 0 0] -11.9881 [2.000] -11.8555 [2.000] -0.3150 [2.000] 0.2137 [2.000] 0.2332 [2.000] -[kpt 0 0 1] 0.6945 [2.000] 1.3109 [2.000] 1.3244 [2.000] 12.3867 [0.000] 14.5378 [0.000] -[kpt 0 0 2] 14.7382 [0.000] 15.5850 [0.000] 15.8224 [0.000] 16.0159 [0.000] 17.3456 [0.000] -[kpt 0 0 3] 17.3987 [0.000] 21.5805 [0.000] 21.7281 [0.000] 24.8016 [0.000] 25.5215 [0.000] -[kpt 0 0 4] 28.2730 [0.000] 30.3548 [0.000] 30.8564 [0.000] 31.5893 [0.000] +[kpt 0 0 0] -12.0372 [2.000] -11.9082 [2.000] -0.3558 [2.000] 0.2004 [2.000] 0.2193 [2.000] +[kpt 0 0 1] 0.6365 [2.000] 1.2512 [2.000] 1.2649 [2.000] 12.3106 [0.000] 14.5048 [0.000] +[kpt 0 0 2] 14.7001 [0.000] 15.5132 [0.000] 15.7714 [0.000] 15.9326 [0.000] 17.2834 [0.000] +[kpt 0 0 3] 17.3358 [0.000] 21.5628 [0.000] 21.7080 [0.000] 24.6500 [0.000] 25.4610 [0.000] +[kpt 0 0 4] 28.2052 [0.000] 30.3110 [0.000] 30.8114 [0.000] 31.4569 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 0 0] -8.4723 [2.000] -8.3744 [2.000] -5.6232 [2.000] -5.5499 [2.000] -1.0042 [2.000] -[kpt 1 0 1] -0.9683 [2.000] 3.5811 [2.000] 4.2241 [2.000] 8.4635 [0.000] 8.9017 [0.000] -[kpt 1 0 2] 15.3472 [0.000] 15.5684 [0.000] 16.7212 [0.000] 18.4947 [0.000] 19.6498 [0.000] -[kpt 1 0 3] 20.5097 [0.000] 22.8073 [0.000] 23.7167 [0.000] 25.1799 [0.000] 26.3306 [0.000] -[kpt 1 0 4] 28.0821 [0.000] 28.5275 [0.000] 29.2062 [0.000] 30.3457 [0.000] +[kpt 1 0 0] -8.5086 [2.000] -8.4122 [2.000] -5.7086 [2.000] -5.6358 [2.000] -0.9961 [2.000] +[kpt 1 0 1] -0.9609 [2.000] 3.5517 [2.000] 4.1879 [2.000] 8.4053 [0.000] 8.8409 [0.000] +[kpt 1 0 2] 15.3485 [0.000] 15.5656 [0.000] 16.6539 [0.000] 18.4275 [0.000] 19.5977 [0.000] +[kpt 1 0 3] 20.4586 [0.000] 22.7183 [0.000] 23.6234 [0.000] 25.0974 [0.000] 26.2449 [0.000] +[kpt 1 0 4] 28.0304 [0.000] 28.4438 [0.000] 29.1361 [0.000] 30.2761 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 0 0] -10.5423 [2.000] -10.4228 [2.000] -2.5842 [2.000] -2.5340 [2.000] -0.2086 [2.000] -[kpt 2 0 1] -0.1786 [2.000] 1.3838 [2.000] 2.3024 [2.000] 11.4736 [0.000] 11.8267 [0.000] -[kpt 2 0 2] 14.1560 [0.000] 15.7137 [0.000] 15.9421 [0.000] 17.2267 [0.000] 19.5803 [0.000] -[kpt 2 0 3] 19.9414 [0.000] 22.2816 [0.000] 23.5676 [0.000] 24.5338 [0.000] 25.1898 [0.000] -[kpt 2 0 4] 27.3022 [0.000] 28.0477 [0.000] 29.4183 [0.000] 31.3377 [0.000] +[kpt 2 0 0] -10.5905 [2.000] -10.4742 [2.000] -2.6971 [2.000] -2.6497 [2.000] -0.1687 [2.000] +[kpt 2 0 1] -0.1405 [2.000] 1.3489 [2.000] 2.2534 [2.000] 11.4143 [0.000] 11.7599 [0.000] +[kpt 2 0 2] 14.0912 [0.000] 15.7228 [0.000] 15.9403 [0.000] 17.1437 [0.000] 19.5689 [0.000] +[kpt 2 0 3] 19.9284 [0.000] 22.2424 [0.000] 23.4939 [0.000] 24.4378 [0.000] 25.0624 [0.000] +[kpt 2 0 4] 27.1494 [0.000] 27.9473 [0.000] 29.3532 [0.000] 31.2551 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 0 0] -12.7220 [2.000] -12.5826 [2.000] -1.1955 [2.000] -0.1494 [2.000] 2.0495 [2.000] -[kpt 3 0 1] 2.0704 [2.000] 2.7178 [2.000] 2.7327 [2.000] 11.4883 [0.000] 14.8376 [0.000] -[kpt 3 0 2] 14.9694 [0.000] 15.1925 [0.000] 16.3438 [0.000] 16.3668 [0.000] 16.5765 [0.000] -[kpt 3 0 3] 16.7279 [0.000] 19.6050 [0.000] 19.7296 [0.000] 24.4882 [0.000] 28.4488 [0.000] -[kpt 3 0 4] 29.8567 [0.000] 30.2111 [0.000] 31.5999 [0.000] 31.6108 [0.000] +[kpt 3 0 0] -12.7707 [2.000] -12.6351 [2.000] -1.2354 [2.000] -0.2069 [2.000] 1.9684 [2.000] +[kpt 3 0 1] 1.9881 [2.000] 2.7205 [2.000] 2.7344 [2.000] 11.4125 [0.000] 14.7946 [0.000] +[kpt 3 0 2] 14.9411 [0.000] 15.1036 [0.000] 16.2983 [0.000] 16.3207 [0.000] 16.5314 [0.000] +[kpt 3 0 3] 16.6792 [0.000] 19.5528 [0.000] 19.6738 [0.000] 24.3146 [0.000] 28.3390 [0.000] +[kpt 3 0 4] 29.8122 [0.000] 30.1614 [0.000] 31.5146 [0.000] 31.5952 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 0 0] -6.9426 [2.000] -6.8952 [2.000] -6.0320 [2.000] -6.0105 [2.000] -3.2878 [2.000] -[kpt 4 0 1] -3.2409 [2.000] 5.1827 [2.000] 5.5413 [2.000] 7.3956 [0.000] 7.4488 [0.000] -[kpt 4 0 2] 17.2107 [0.000] 17.2723 [0.000] 18.3700 [0.000] 19.0375 [0.000] 19.1092 [0.000] -[kpt 4 0 3] 19.6730 [0.000] 21.8722 [0.000] 22.8006 [0.000] 24.7352 [0.000] 24.7670 [0.000] -[kpt 4 0 4] 26.5277 [0.000] 27.2825 [0.000] 28.2759 [0.000] 29.5736 [0.000] +[kpt 4 0 0] -6.9560 [2.000] -6.9100 [2.000] -6.1083 [2.000] -6.0871 [2.000] -3.3088 [2.000] +[kpt 4 0 1] -3.2633 [2.000] 5.1613 [2.000] 5.5132 [2.000] 7.3443 [0.000] 7.3967 [0.000] +[kpt 4 0 2] 17.1708 [0.000] 17.2365 [0.000] 18.3492 [0.000] 19.0183 [0.000] 19.0612 [0.000] +[kpt 4 0 3] 19.6193 [0.000] 21.8009 [0.000] 22.7285 [0.000] 24.6665 [0.000] 24.6794 [0.000] +[kpt 4 0 4] 26.4397 [0.000] 27.2083 [0.000] 28.1722 [0.000] 29.4748 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 0 0] -9.8323 [2.000] -9.7193 [2.000] -4.2557 [2.000] -4.1871 [2.000] 0.3931 [2.000] -[kpt 5 0 1] 0.4162 [2.000] 2.1608 [2.000] 3.0028 [2.000] 10.0119 [0.000] 10.5404 [0.000] -[kpt 5 0 2] 13.9936 [0.000] 14.1514 [0.000] 15.1464 [0.000] 18.1148 [0.000] 21.1150 [0.000] -[kpt 5 0 3] 22.4751 [0.000] 24.0743 [0.000] 24.0902 [0.000] 24.5989 [0.000] 25.2482 [0.000] -[kpt 5 0 4] 27.6621 [0.000] 27.8911 [0.000] 28.2524 [0.000] 29.7456 [0.000] +[kpt 5 0 0] -9.8807 [2.000] -9.7707 [2.000] -4.3208 [2.000] -4.2541 [2.000] 0.3791 [2.000] +[kpt 5 0 1] 0.4014 [2.000] 2.1217 [2.000] 2.9497 [2.000] 9.9617 [0.000] 10.4812 [0.000] +[kpt 5 0 2] 13.9751 [0.000] 14.1287 [0.000] 15.0737 [0.000] 18.0238 [0.000] 21.0580 [0.000] +[kpt 5 0 3] 22.4137 [0.000] 24.0329 [0.000] 24.0490 [0.000] 24.5317 [0.000] 25.1491 [0.000] +[kpt 5 0 4] 27.6421 [0.000] 27.7736 [0.000] 28.1456 [0.000] 29.7046 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 6/20 scf: 0/20 step time: 0.73 scf time: 0.85 secs RMS[dV]: 2.94e-02 ] + quench: [md: 6/20 scf: 0/20 step time: 0.49 scf time: 0.56 secs RMS[dV]: 3.18e-02 ] -average potential = 1.73e-16 -Davidson converged in 8 steps -Davidson incomplete convergence steps = 8 -Davidson incomplete convergence steps = 8 -Davidson converged in 5 steps -Davidson converged in 5 steps -Davidson converged in 4 steps +average potential = -5.76e-17 +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps -FERMI ENERGY = 5.53888800 eV -@@ EIGENVALUE SUM = -1.573847 Ha -@@ ION_ION = -15.778493 Ha -@@ ELECTROSTATIC = -7.554526 Ha -@@ VXC = -9.392345 Ha -@@ EXC = -8.581284 Ha -@@ TOTAL ENERGY = -24.095806 Ha -@@ estimated error = 1.38e-05 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 5.50941857 eV +@@ EIGENVALUE SUM = -1.598253 Ha +@@ ION_ION = -15.702976 Ha +@@ ELECTROSTATIC = -7.610821 Ha +@@ VXC = -9.392697 Ha +@@ EXC = -8.582028 Ha +@@ TOTAL ENERGY = -24.101381 Ha +@@ estimated error = 2.46e-03 Ha +Charge normalization constant -1.0: -3.996803e-15 Charge density mixing: Pulay - quench: [md: 6/20 scf: 1/20 step time: 1.33 scf time: 2.18 secs RMS[dV]: 1.05e-03 ] + quench: [md: 6/20 scf: 1/20 step time: 0.35 scf time: 0.91 secs RMS[dV]: 7.28e-03 ] -average potential = 4.80e-17 +average potential = -1.15e-16 +Davidson converged in 1 steps +Davidson converged in 1 steps Davidson converged in 1 steps -Davidson converged in 6 steps -Davidson converged in 3 steps Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -FERMI ENERGY = 5.53523697 eV -@@ EIGENVALUE SUM = -1.576883 Ha -@@ ION_ION = -15.778493 Ha -@@ ELECTROSTATIC = -7.551302 Ha -@@ VXC = -9.391415 Ha -@@ EXC = -8.580540 Ha -@@ TOTAL ENERGY = -24.095804 Ha -@@ estimated error = 7.85e-06 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 5.48152010 eV +@@ EIGENVALUE SUM = -1.616703 Ha +@@ ION_ION = -15.702976 Ha +@@ ELECTROSTATIC = -7.591620 Ha +@@ VXC = -9.386087 Ha +@@ EXC = -8.576563 Ha +@@ TOTAL ENERGY = -24.101776 Ha +@@ estimated error = 2.00e-03 Ha +Charge normalization constant -1.0: -6.661338e-16 Charge density mixing: Pulay - quench: [md: 6/20 scf: 2/20 step time: 0.73 scf time: 2.91 secs RMS[dV]: 7.88e-04 ] + quench: [md: 6/20 scf: 2/20 step time: 0.34 scf time: 1.25 secs RMS[dV]: 6.24e-03 ] -average potential = -3.30e-16 -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps +average potential = 1.01e-16 +Davidson converged in 6 steps +Davidson converged in 4 steps +Davidson converged in 4 steps +Davidson converged in 3 steps +Davidson converged in 5 steps +Davidson converged in 4 steps -FERMI ENERGY = 5.52638706 eV -@@ EIGENVALUE SUM = -1.584233 Ha -@@ ION_ION = -15.778493 Ha -@@ ELECTROSTATIC = -7.543498 Ha -@@ VXC = -9.389166 Ha -@@ EXC = -8.578745 Ha -@@ TOTAL ENERGY = -24.095803 Ha -@@ estimated error = 3.83e-06 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 5.48215766 eV +@@ EIGENVALUE SUM = -1.616000 Ha +@@ ION_ION = -15.702976 Ha +@@ ELECTROSTATIC = -7.592380 Ha +@@ VXC = -9.386297 Ha +@@ EXC = -8.576744 Ha +@@ TOTAL ENERGY = -24.101803 Ha +@@ estimated error = 3.39e-06 Ha +Charge normalization constant -1.0: -1.110223e-15 Charge density mixing: Pulay - quench: [md: 6/20 scf: 3/20 step time: 0.73 scf time: 3.63 secs RMS[dV]: 6.16e-04 ] + quench: [md: 6/20 scf: 3/20 step time: 0.82 scf time: 2.07 secs RMS[dV]: 4.61e-04 ] -average potential = -3.56e-17 -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps +average potential = -1.64e-17 +Davidson converged in 1 steps +Davidson incomplete convergence steps = 8 +Davidson incomplete convergence steps = 8 +Davidson converged in 1 steps Davidson converged in 2 steps -Davidson converged in 3 steps -Davidson converged in 3 steps +Davidson converged in 1 steps -FERMI ENERGY = 5.52698915 eV -@@ EIGENVALUE SUM = -1.583702 Ha -@@ ION_ION = -15.778493 Ha -@@ ELECTROSTATIC = -7.544049 Ha -@@ VXC = -9.389335 Ha -@@ EXC = -8.578894 Ha -@@ TOTAL ENERGY = -24.095803 Ha -@@ estimated error = 1.51e-07 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 5.48590791 eV +@@ EIGENVALUE SUM = -1.612708 Ha +@@ ION_ION = -15.702976 Ha +@@ ELECTROSTATIC = -7.595796 Ha +@@ VXC = -9.387255 Ha +@@ EXC = -8.577580 Ha +@@ TOTAL ENERGY = -24.101804 Ha +@@ estimated error = 3.45e-06 Ha +Charge normalization constant -1.0: -1.998401e-15 Charge density mixing: Pulay - quench: [md: 6/20 scf: 4/20 step time: 0.77 scf time: 4.40 secs RMS[dV]: 7.14e-05 ] + quench: [md: 6/20 scf: 4/20 step time: 0.46 scf time: 2.53 secs RMS[dV]: 3.77e-04 ] -average potential = 1.40e-16 -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps +average potential = 1.67e-16 +Davidson converged in 1 steps +Davidson converged in 4 steps +Davidson converged in 3 steps +Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 2 steps -FERMI ENERGY = 5.52671467 eV -@@ EIGENVALUE SUM = -1.583875 Ha -@@ ION_ION = -15.778493 Ha -@@ ELECTROSTATIC = -7.543846 Ha -@@ VXC = -9.389293 Ha -@@ EXC = -8.578882 Ha -@@ TOTAL ENERGY = -24.095803 Ha -@@ estimated error = 5.49e-08 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 5.48807465 eV +@@ EIGENVALUE SUM = -1.610779 Ha +@@ ION_ION = -15.702976 Ha +@@ ELECTROSTATIC = -7.597795 Ha +@@ VXC = -9.387811 Ha +@@ EXC = -8.578069 Ha +@@ TOTAL ENERGY = -24.101807 Ha +@@ estimated error = 7.04e-07 Ha +Charge normalization constant -1.0: 3.996803e-15 Charge density mixing: Pulay KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 5 0] -12.0081 [2.000] -11.8759 [2.000] -0.3268 [2.000] 0.1900 [2.000] 0.2094 [2.000] -[kpt 0 5 1] 0.6810 [2.000] 1.2867 [2.000] 1.3002 [2.000] 12.3815 [0.000] 14.5196 [0.000] -[kpt 0 5 2] 14.7196 [0.000] 15.5682 [0.000] 15.8009 [0.000] 16.0032 [0.000] 17.3235 [0.000] -[kpt 0 5 3] 17.3765 [0.000] 21.5583 [0.000] 21.7055 [0.000] 24.7925 [0.000] 25.5105 [0.000] -[kpt 0 5 4] 28.2650 [0.000] 30.3429 [0.000] 30.8435 [0.000] 31.5366 [0.000] +[kpt 0 5 0] -12.0589 [2.000] -11.9301 [2.000] -0.3701 [2.000] 0.1535 [2.000] 0.1723 [2.000] +[kpt 0 5 1] 0.6206 [2.000] 1.2429 [2.000] 1.2560 [2.000] 12.3035 [0.000] 14.4800 [0.000] +[kpt 0 5 2] 14.6753 [0.000] 15.5044 [0.000] 15.7543 [0.000] 15.9166 [0.000] 17.2671 [0.000] +[kpt 0 5 3] 17.3187 [0.000] 21.5173 [0.000] 21.6616 [0.000] 24.6391 [0.000] 25.4532 [0.000] +[kpt 0 5 4] 28.1898 [0.000] 30.2972 [0.000] 30.7939 [0.000] 31.3910 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 5 0] -8.4933 [2.000] -8.3956 [2.000] -5.6449 [2.000] -5.5719 [2.000] -1.0276 [2.000] -[kpt 1 5 1] -0.9918 [2.000] 3.5681 [2.000] 4.2097 [2.000] 8.4489 [0.000] 8.8858 [0.000] -[kpt 1 5 2] 15.3272 [0.000] 15.5482 [0.000] 16.7149 [0.000] 18.4849 [0.000] 19.6410 [0.000] -[kpt 1 5 3] 20.4999 [0.000] 22.7910 [0.000] 23.6984 [0.000] 25.1610 [0.000] 26.3119 [0.000] -[kpt 1 5 4] 28.0555 [0.000] 28.5140 [0.000] 29.1806 [0.000] 30.2177 [0.000] +[kpt 1 5 0] -8.5441 [2.000] -8.4491 [2.000] -5.6803 [2.000] -5.6093 [2.000] -1.0670 [2.000] +[kpt 1 5 1] -1.0323 [2.000] 3.5243 [2.000] 4.1556 [2.000] 8.4122 [0.000] 8.8421 [0.000] +[kpt 1 5 2] 15.2779 [0.000] 15.4938 [0.000] 16.6460 [0.000] 18.4208 [0.000] 19.5892 [0.000] +[kpt 1 5 3] 20.4425 [0.000] 22.7247 [0.000] 23.6249 [0.000] 25.0978 [0.000] 26.2299 [0.000] +[kpt 1 5 4] 27.9900 [0.000] 28.4293 [0.000] 29.1233 [0.000] 30.1223 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 5 0] -10.5628 [2.000] -10.4436 [2.000] -2.6069 [2.000] -2.5569 [2.000] -0.2322 [2.000] -[kpt 2 5 1] -0.2023 [2.000] 1.3716 [2.000] 2.2885 [2.000] 11.4576 [0.000] 11.8097 [0.000] -[kpt 2 5 2] 14.1504 [0.000] 15.6936 [0.000] 15.9214 [0.000] 17.2176 [0.000] 19.5599 [0.000] -[kpt 2 5 3] 19.9192 [0.000] 22.2713 [0.000] 23.5559 [0.000] 24.5164 [0.000] 25.1674 [0.000] -[kpt 2 5 4] 27.2887 [0.000] 28.0349 [0.000] 29.4067 [0.000] 31.2647 [0.000] +[kpt 2 5 0] -10.6139 [2.000] -10.4978 [2.000] -2.6447 [2.000] -2.5963 [2.000] -0.2794 [2.000] +[kpt 2 5 1] -0.2505 [2.000] 1.3277 [2.000] 2.2289 [2.000] 11.4180 [0.000] 11.7625 [0.000] +[kpt 2 5 2] 14.0754 [0.000] 15.6507 [0.000] 15.8744 [0.000] 17.1226 [0.000] 19.5210 [0.000] +[kpt 2 5 3] 19.8755 [0.000] 22.2171 [0.000] 23.4843 [0.000] 24.4526 [0.000] 25.1015 [0.000] +[kpt 2 5 4] 27.1598 [0.000] 27.9685 [0.000] 29.3337 [0.000] 31.1559 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 5 0] -12.7419 [2.000] -12.6030 [2.000] -1.2071 [2.000] -0.1628 [2.000] 2.0251 [2.000] -[kpt 3 5 1] 2.0460 [2.000] 2.6929 [2.000] 2.7078 [2.000] 11.4831 [0.000] 14.8188 [0.000] -[kpt 3 5 2] 14.9478 [0.000] 15.1816 [0.000] 16.3210 [0.000] 16.3440 [0.000] 16.5569 [0.000] -[kpt 3 5 3] 16.7079 [0.000] 19.5837 [0.000] 19.7080 [0.000] 24.4801 [0.000] 28.4208 [0.000] -[kpt 3 5 4] 29.8411 [0.000] 30.1939 [0.000] 31.5719 [0.000] 31.6051 [0.000] +[kpt 3 5 0] -12.7926 [2.000] -12.6573 [2.000] -1.2502 [2.000] -0.2235 [2.000] 1.9746 [2.000] +[kpt 3 5 1] 1.9948 [2.000] 2.6567 [2.000] 2.6711 [2.000] 11.4037 [0.000] 14.7605 [0.000] +[kpt 3 5 2] 14.9010 [0.000] 15.0857 [0.000] 16.2833 [0.000] 16.3057 [0.000] 16.5109 [0.000] +[kpt 3 5 3] 16.6585 [0.000] 19.5326 [0.000] 19.6540 [0.000] 24.3027 [0.000] 28.3025 [0.000] +[kpt 3 5 4] 29.7945 [0.000] 30.1415 [0.000] 31.5004 [0.000] 31.5769 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 5 0] -6.9642 [2.000] -6.9169 [2.000] -6.0538 [2.000] -6.0323 [2.000] -3.3102 [2.000] -[kpt 4 5 1] -3.2635 [2.000] 5.1690 [2.000] 5.5267 [2.000] 7.3801 [0.000] 7.4334 [0.000] -[kpt 4 5 2] 17.2026 [0.000] 17.2630 [0.000] 18.3533 [0.000] 19.0160 [0.000] 19.0990 [0.000] -[kpt 4 5 3] 19.6633 [0.000] 21.8545 [0.000] 22.7815 [0.000] 24.7213 [0.000] 24.7559 [0.000] -[kpt 4 5 4] 26.5151 [0.000] 27.2646 [0.000] 28.2611 [0.000] 29.5548 [0.000] +[kpt 4 5 0] -6.9993 [2.000] -6.9534 [2.000] -6.0924 [2.000] -6.0717 [2.000] -3.3569 [2.000] +[kpt 4 5 1] -3.3117 [2.000] 5.1372 [2.000] 5.4881 [2.000] 7.3355 [0.000] 7.3881 [0.000] +[kpt 4 5 2] 17.1614 [0.000] 17.2179 [0.000] 18.3178 [0.000] 18.9801 [0.000] 19.0475 [0.000] +[kpt 4 5 3] 19.6061 [0.000] 21.7872 [0.000] 22.7127 [0.000] 24.6493 [0.000] 24.6718 [0.000] +[kpt 4 5 4] 26.4314 [0.000] 27.1870 [0.000] 28.1533 [0.000] 29.4434 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 5 0] -9.8529 [2.000] -9.7402 [2.000] -4.2778 [2.000] -4.2094 [2.000] 0.3689 [2.000] -[kpt 5 5 1] 0.3920 [2.000] 2.1483 [2.000] 2.9887 [2.000] 9.9971 [0.000] 10.5241 [0.000] -[kpt 5 5 2] 13.9742 [0.000] 14.1321 [0.000] 15.1400 [0.000] 18.1053 [0.000] 21.1050 [0.000] -[kpt 5 5 3] 22.4631 [0.000] 24.0491 [0.000] 24.0650 [0.000] 24.5786 [0.000] 25.2322 [0.000] -[kpt 5 5 4] 27.6564 [0.000] 27.8728 [0.000] 28.2357 [0.000] 29.7374 [0.000] +[kpt 5 5 0] -9.9043 [2.000] -9.7947 [2.000] -4.3293 [2.000] -4.2628 [2.000] 0.3336 [2.000] +[kpt 5 5 1] 0.3559 [2.000] 2.1034 [2.000] 2.9290 [2.000] 9.9514 [0.000] 10.4691 [0.000] +[kpt 5 5 2] 13.9355 [0.000] 14.0885 [0.000] 15.0661 [0.000] 18.0126 [0.000] 21.0476 [0.000] +[kpt 5 5 3] 22.3992 [0.000] 24.0095 [0.000] 24.0251 [0.000] 24.5095 [0.000] 25.1304 [0.000] +[kpt 5 5 4] 27.6294 [0.000] 27.7643 [0.000] 28.1357 [0.000] 29.6869 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 6/20 scf: 5/20 step time: 0.70 scf time: 5.10 secs RMS[dV]: 1.38e-04 ] + quench: [md: 6/20 scf: 5/20 step time: 0.52 scf time: 3.05 secs RMS[dV]: 1.51e-04 ] -average potential = 7.26e-17 -Davidson converged in 2 steps +average potential = -1.78e-16 Davidson converged in 2 steps Davidson converged in 2 steps -Davidson converged in 1 steps +Davidson converged in 3 steps +Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 2 steps -FERMI ENERGY = 5.52679919 eV -@@ EIGENVALUE SUM = -1.583789 Ha -@@ ION_ION = -15.778493 Ha -@@ ELECTROSTATIC = -7.543936 Ha -@@ VXC = -9.389319 Ha -@@ EXC = -8.578905 Ha -@@ TOTAL ENERGY = -24.095803 Ha -@@ estimated error = 7.01e-09 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 5.48825122 eV +@@ EIGENVALUE SUM = -1.610548 Ha +@@ ION_ION = -15.702976 Ha +@@ ELECTROSTATIC = -7.598016 Ha +@@ VXC = -9.387852 Ha +@@ EXC = -8.578121 Ha +@@ TOTAL ENERGY = -24.101808 Ha +@@ estimated error = 6.55e-08 Ha +Charge normalization constant -1.0: -2.664535e-15 Charge density mixing: Pulay - quench: [md: 6/20 scf: 6/20 step time: 0.71 scf time: 5.82 secs RMS[dV]: 1.47e-05 ] + quench: [md: 6/20 scf: 6/20 step time: 0.55 scf time: 3.60 secs RMS[dV]: 5.28e-05 ] -average potential = 6.03e-17 +average potential = 1.37e-17 +Davidson converged in 2 steps +Davidson converged in 3 steps Davidson converged in 1 steps Davidson converged in 2 steps Davidson converged in 2 steps +Davidson converged in 3 steps + +FERMI ENERGY = 5.48842037 eV +@@ EIGENVALUE SUM = -1.610383 Ha +@@ ION_ION = -15.702976 Ha +@@ ELECTROSTATIC = -7.598181 Ha +@@ VXC = -9.387891 Ha +@@ EXC = -8.578161 Ha +@@ TOTAL ENERGY = -24.101809 Ha +@@ estimated error = 1.36e-08 Ha +Charge normalization constant -1.0: 6.661338e-16 +Charge density mixing: Pulay + quench: [md: 6/20 scf: 7/20 step time: 0.47 scf time: 4.07 secs RMS[dV]: 2.30e-05 ] + + +average potential = 0.00e+00 Davidson converged in 1 steps Davidson converged in 2 steps Davidson converged in 2 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps -FERMI ENERGY = 5.52688347 eV -@@ EIGENVALUE SUM = -1.583697 Ha -@@ ION_ION = -15.778493 Ha -@@ ELECTROSTATIC = -7.544029 Ha -@@ VXC = -9.389349 Ha -@@ EXC = -8.578933 Ha -@@ TOTAL ENERGY = -24.095803 Ha -@@ estimated error = 2.37e-09 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 5.48837739 eV +@@ EIGENVALUE SUM = -1.610403 Ha +@@ ION_ION = -15.702976 Ha +@@ ELECTROSTATIC = -7.598146 Ha +@@ VXC = -9.387862 Ha +@@ EXC = -8.578147 Ha +@@ TOTAL ENERGY = -24.101809 Ha +@@ estimated error = 5.90e-09 Ha +Charge normalization constant -1.0: 2.220446e-15 Charge density mixing: Pulay - quench: [md: 6/20 scf: 7/20 step time: 0.70 scf time: 6.51 secs RMS[dV]: 1.95e-05 ] + quench: [md: 6/20 scf: 8/20 step time: 0.39 scf time: 4.46 secs RMS[dV]: 2.45e-05 ] - Convergence criterion reached: Energy variation (4.67e-11) is lower than threshold (1.00e-09) + Convergence criterion reached: Energy variation (8.87e-11) is lower than threshold (1.00e-09) potential convergence has been achieved. stopping ... -[ 6 8 66 61 ] Quench.cpp: final total energy = -24.09580324 Ha +[ 6 9 73 44 ] Quench.cpp: final total energy = -24.10180929 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 8 0] -12.0078 [2.000] -11.8756 [2.000] -0.3267 [2.000] 0.1904 [2.000] 0.2098 [2.000] -[kpt 0 8 1] 0.6812 [2.000] 1.2871 [2.000] 1.3006 [2.000] 12.3813 [0.000] 14.5199 [0.000] -[kpt 0 8 2] 14.7198 [0.000] 15.5683 [0.000] 15.8012 [0.000] 16.0031 [0.000] 17.3238 [0.000] -[kpt 0 8 3] 17.3768 [0.000] 21.5586 [0.000] 21.7058 [0.000] 24.7924 [0.000] 25.5104 [0.000] -[kpt 0 8 4] 28.2649 [0.000] 30.3429 [0.000] 30.8435 [0.000] 31.5365 [0.000] +[kpt 0 9 0] -12.0583 [2.000] -11.9295 [2.000] -0.3699 [2.000] 0.1543 [2.000] 0.1730 [2.000] +[kpt 0 9 1] 0.6209 [2.000] 1.2439 [2.000] 1.2569 [2.000] 12.3030 [0.000] 14.4805 [0.000] +[kpt 0 9 2] 14.6758 [0.000] 15.5047 [0.000] 15.7550 [0.000] 15.9165 [0.000] 17.2680 [0.000] +[kpt 0 9 3] 17.3196 [0.000] 21.5180 [0.000] 21.6623 [0.000] 24.6390 [0.000] 25.4528 [0.000] +[kpt 0 9 4] 28.1893 [0.000] 30.2969 [0.000] 30.7936 [0.000] 31.3902 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 8 0] -8.4930 [2.000] -8.3953 [2.000] -5.6446 [2.000] -5.5716 [2.000] -1.0273 [2.000] -[kpt 1 8 1] -0.9914 [2.000] 3.5682 [2.000] 4.2099 [2.000] 8.4490 [0.000] 8.8860 [0.000] -[kpt 1 8 2] 15.3275 [0.000] 15.5485 [0.000] 16.7146 [0.000] 18.4847 [0.000] 19.6408 [0.000] -[kpt 1 8 3] 20.4997 [0.000] 22.7912 [0.000] 23.6986 [0.000] 25.1612 [0.000] 26.3120 [0.000] -[kpt 1 8 4] 28.0556 [0.000] 28.5139 [0.000] 29.1809 [0.000] 30.2169 [0.000] +[kpt 1 9 0] -8.5435 [2.000] -8.4484 [2.000] -5.6795 [2.000] -5.6084 [2.000] -1.0663 [2.000] +[kpt 1 9 1] -1.0316 [2.000] 3.5246 [2.000] 4.1559 [2.000] 8.4125 [0.000] 8.8425 [0.000] +[kpt 1 9 2] 15.2783 [0.000] 15.4942 [0.000] 16.6456 [0.000] 18.4204 [0.000] 19.5888 [0.000] +[kpt 1 9 3] 20.4421 [0.000] 22.7250 [0.000] 23.6253 [0.000] 25.0983 [0.000] 26.2300 [0.000] +[kpt 1 9 4] 27.9900 [0.000] 28.4286 [0.000] 29.1240 [0.000] 30.1200 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 8 0] -10.5625 [2.000] -10.4433 [2.000] -2.6065 [2.000] -2.5565 [2.000] -0.2318 [2.000] -[kpt 2 8 1] -0.2019 [2.000] 1.3717 [2.000] 2.2887 [2.000] 11.4578 [0.000] 11.8099 [0.000] -[kpt 2 8 2] 14.1502 [0.000] 15.6938 [0.000] 15.9217 [0.000] 17.2174 [0.000] 19.5602 [0.000] -[kpt 2 8 3] 19.9196 [0.000] 22.2712 [0.000] 23.5559 [0.000] 24.5166 [0.000] 25.1678 [0.000] -[kpt 2 8 4] 27.2885 [0.000] 28.0349 [0.000] 29.4065 [0.000] 31.2640 [0.000] +[kpt 2 9 0] -10.6132 [2.000] -10.4972 [2.000] -2.6437 [2.000] -2.5953 [2.000] -0.2788 [2.000] +[kpt 2 9 1] -0.2499 [2.000] 1.3279 [2.000] 2.2292 [2.000] 11.4185 [0.000] 11.7630 [0.000] +[kpt 2 9 2] 14.0749 [0.000] 15.6511 [0.000] 15.8749 [0.000] 17.1221 [0.000] 19.5215 [0.000] +[kpt 2 9 3] 19.8762 [0.000] 22.2168 [0.000] 23.4842 [0.000] 24.4532 [0.000] 25.1024 [0.000] +[kpt 2 9 4] 27.1594 [0.000] 27.9686 [0.000] 29.3332 [0.000] 31.1538 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 8 0] -12.7416 [2.000] -12.6027 [2.000] -1.2070 [2.000] -0.1626 [2.000] 2.0255 [2.000] -[kpt 3 8 1] 2.0464 [2.000] 2.6933 [2.000] 2.7082 [2.000] 11.4829 [0.000] 14.8190 [0.000] -[kpt 3 8 2] 14.9481 [0.000] 15.1815 [0.000] 16.3213 [0.000] 16.3443 [0.000] 16.5571 [0.000] -[kpt 3 8 3] 16.7081 [0.000] 19.5840 [0.000] 19.7083 [0.000] 24.4801 [0.000] 28.4207 [0.000] -[kpt 3 8 4] 29.8411 [0.000] 30.1940 [0.000] 31.5716 [0.000] 31.6051 [0.000] +[kpt 3 9 0] -12.7919 [2.000] -12.6566 [2.000] -1.2501 [2.000] -0.2233 [2.000] 1.9755 [2.000] +[kpt 3 9 1] 1.9957 [2.000] 2.6576 [2.000] 2.6719 [2.000] 11.4031 [0.000] 14.7609 [0.000] +[kpt 3 9 2] 14.9017 [0.000] 15.0856 [0.000] 16.2843 [0.000] 16.3067 [0.000] 16.5114 [0.000] +[kpt 3 9 3] 16.6590 [0.000] 19.5333 [0.000] 19.6547 [0.000] 24.3026 [0.000] 28.2985 [0.000] +[kpt 3 9 4] 29.7941 [0.000] 30.1408 [0.000] 31.4949 [0.000] 31.5767 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 8 0] -6.9638 [2.000] -6.9165 [2.000] -6.0534 [2.000] -6.0320 [2.000] -3.3098 [2.000] -[kpt 4 8 1] -3.2631 [2.000] 5.1692 [2.000] 5.5269 [2.000] 7.3803 [0.000] 7.4336 [0.000] -[kpt 4 8 2] 17.2024 [0.000] 17.2628 [0.000] 18.3535 [0.000] 19.0163 [0.000] 19.0989 [0.000] -[kpt 4 8 3] 19.6631 [0.000] 21.8547 [0.000] 22.7817 [0.000] 24.7213 [0.000] 24.7559 [0.000] -[kpt 4 8 4] 26.5150 [0.000] 27.2647 [0.000] 28.2605 [0.000] 29.5539 [0.000] +[kpt 4 9 0] -6.9987 [2.000] -6.9528 [2.000] -6.0915 [2.000] -6.0708 [2.000] -3.3562 [2.000] +[kpt 4 9 1] -3.3110 [2.000] 5.1375 [2.000] 5.4884 [2.000] 7.3359 [0.000] 7.3885 [0.000] +[kpt 4 9 2] 17.1609 [0.000] 17.2175 [0.000] 18.3181 [0.000] 18.9807 [0.000] 19.0473 [0.000] +[kpt 4 9 3] 19.6057 [0.000] 21.7877 [0.000] 22.7131 [0.000] 24.6494 [0.000] 24.6717 [0.000] +[kpt 4 9 4] 26.4312 [0.000] 27.1870 [0.000] 28.1523 [0.000] 29.4412 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 8 0] -9.8526 [2.000] -9.7399 [2.000] -4.2774 [2.000] -4.2091 [2.000] 0.3693 [2.000] -[kpt 5 8 1] 0.3924 [2.000] 2.1485 [2.000] 2.9889 [2.000] 9.9972 [0.000] 10.5242 [0.000] -[kpt 5 8 2] 13.9745 [0.000] 14.1323 [0.000] 15.1398 [0.000] 18.1051 [0.000] 21.1049 [0.000] -[kpt 5 8 3] 22.4630 [0.000] 24.0495 [0.000] 24.0654 [0.000] 24.5788 [0.000] 25.2322 [0.000] -[kpt 5 8 4] 27.6564 [0.000] 27.8726 [0.000] 28.2354 [0.000] 29.7373 [0.000] +[kpt 5 9 0] -9.9037 [2.000] -9.7940 [2.000] -4.3285 [2.000] -4.2620 [2.000] 0.3344 [2.000] +[kpt 5 9 1] 0.3568 [2.000] 2.1036 [2.000] 2.9293 [2.000] 9.9517 [0.000] 10.4695 [0.000] +[kpt 5 9 2] 13.9360 [0.000] 14.0890 [0.000] 15.0656 [0.000] 18.0122 [0.000] 21.0474 [0.000] +[kpt 5 9 3] 22.3989 [0.000] 24.0105 [0.000] 24.0261 [0.000] 24.5098 [0.000] 25.1303 [0.000] +[kpt 5 9 4] 27.6292 [0.000] 27.7635 [0.000] 28.1350 [0.000] 29.6866 [0.000] Total charge in supercell = 16.00000000 stress Kinetic term in unit of kbar - 12652.084179 0.000000 0.000000 - 0.000000 12652.084179 0.000000 - 0.000000 0.000000 14000.107355 + 12605.791547 -0.000000 -0.000000 + -0.000000 12605.791547 0.000000 + -0.000000 0.000000 13949.833003 stress Loc term in unit of kbar - -20989.955312 -0.000000 -0.000000 - -0.000000 -20989.955312 0.000000 - -0.000000 0.000000 24767.342728 + -21066.954910 -0.003603 -0.000008 + -0.003603 -21066.946964 -0.000012 + -0.000008 -0.000012 24829.047909 stress Nonlocal term in unit of kbar - -1276.076112 -0.000000 0.000000 - -0.000000 -1276.076112 0.000000 - 0.000000 0.000000 -1079.720988 + -1270.729895 0.000000 0.000000 + 0.000000 -1270.729895 -0.000000 + 0.000000 0.000000 -1075.011999 stress Hartree term in unit of kbar - 7868.486140 -0.000000 -0.000000 - -0.000000 7868.486140 -0.000000 - 0.000000 -0.000000 -6898.071189 + 7904.624197 0.000978 0.000005 + 0.000978 7904.622251 0.000005 + 0.000005 0.000005 -6937.493030 stress XC term in unit of kbar - -949.517651 0.000000 0.000000 - 0.000000 -949.517651 0.000000 - 0.000000 0.000000 -949.517651 + -945.441506 0.000000 0.000000 + 0.000000 -945.441506 0.000000 + 0.000000 0.000000 -945.441506 stress XC gradcorr in unit of kbar - -55.478031 -0.010313 -0.013004 - -0.010313 -55.513772 -0.022504 - -0.013004 -0.022504 -169.718670 + -55.289461 -0.010233 -0.012907 + -0.010233 -55.325174 -0.022337 + -0.012907 -0.022337 -169.303252 stress XC Nlcc in unit of kbar - -1908.368551 -0.010342 -0.009682 - -0.010342 -1908.395788 -0.016784 - -0.009682 -0.016784 -1863.748634 + -1901.704745 -0.006643 -0.009610 + -0.006643 -1901.727458 -0.016660 + -0.009610 -0.016660 -1857.237503 stress Ewald term in unit of kbar - 4652.034928 0.000000 -0.000000 - 0.000000 4652.034928 -0.000000 - -0.000000 -0.000000 -27790.838967 + 4721.598576 0.000000 -0.000000 + 0.000000 4721.598576 0.000000 + -0.000000 0.000000 -27778.382590 stress total in unit of kbar - -6.821900 -0.000000 0.000000 - -0.000000 -6.821900 0.000000 - 0.000000 0.000000 15.833984 - volume and energy per atom = 9.30262469 -163.92004173 eV + -8.132410 -0.000000 0.000000 + -0.000000 -8.132410 0.000000 + 0.000000 0.000000 16.011033 + volume and energy per atom = 9.33464146 -163.96089992 eV - Vdd took 0.000105 seconds + Vdd took 0.000079 seconds WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.9 Mb -WriteData: writing took 0.0 seconds, writing speed 70.895 Mbps +WriteData: total size of each of the 16 files = 2.9 Mb +WriteData: writing took 0.0 seconds, writing speed 69.221 Mbps WriteRestart: writing took 0.1 seconds @@ -3962,10 +4115,10 @@ WriteRestart: writing took 0.1 seconds Charge analysis using: Voronoi Deformation Density @ION Ion Species X Y Z Charge FX FY FZ Movable -@ION 1 C 0.3867642 0.6698952 3.1634215 -0.007 -0.0000000 0.0000000 0.0000000 1 1 1 -@ION 2 C 0.3867642 3.3494759 3.1634215 0.008 0.0000000 -0.0000000 0.0000000 1 1 1 -@ION 3 C 0.3867642 0.6698952 9.4902644 -0.007 0.0000000 -0.0000000 0.0000000 1 1 1 -@ION 4 C 2.7073492 2.0096856 9.4902644 0.006 -0.0000000 0.0000000 0.0000000 1 1 1 +@ION 1 C 0.3867642 0.6698952 3.1634215 -0.004 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 2 C 0.3867642 3.3494759 3.1634215 0.005 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 3 C 0.3867642 0.6698952 9.4902644 -0.009 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 4 C 2.7073492 2.0096856 9.4902644 0.008 0.0000000 0.0000000 0.0000000 1 1 1 mean FX = 0.00000000 Ha/a0 mean FY = 0.00000000 Ha/a0 @@ -3976,38 +4129,38 @@ WriteRestart: writing took 0.1 seconds max FZ = 0.00000000 Ha/a0 (ion 1) max F[x,y,z] = 0.00000000 Ha/a0 max |F| = 0.00000000 Ha/a0 (ion 1) -[ 6 8 66 62 ] write_force.cpp: tolerance = 0.00250000 Ha/a0 +[ 6 9 73 45 ] write_force.cpp: tolerance = 0.00250000 Ha/a0 cell forces (Ha/bohr) - -0.0012484 -0.0000000 0.0000000 - 0.0006242 -0.0010812 0.0000000 - 0.0000000 0.0000000 0.0010138 + -0.0014932 -0.0000000 0.0000000 + 0.0007466 -0.0012932 0.0000000 + 0.0000000 0.0000000 0.0010254 WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.9 Mb -WriteData: writing took 0.0 seconds, writing speed 70.523 Mbps +WriteData: total size of each of the 16 files = 2.9 Mb +WriteData: writing took 0.0 seconds, writing speed 69.598 Mbps WriteRestart: writing took 0.1 seconds spin flag =0 read_data: psi grid = 24 24 72 -read_data: pe grid = 3 2 2 -read_data: grid_size = 3456 +read_data: pe grid = 4 2 2 +read_data: grid_size = 2592 read_data: fine = 2 2 2 -read_data: fgrid_size = 27648 +read_data: fgrid_size = 20736 read_data: gamma = 0 read_data: nk = 6 read_data: ns = 24 relax: ---------- [rlx: 7/20] ---------- -bfgs: New volume = 258.553796 +bfgs: New volume = 259.885484 - lattice a0: 4.66289319 -0.00000000 0.00000000 - lattice a1: -2.33144660 4.03818396 0.00000000 - lattice a2: 0.00000000 0.00000000 13.73122713 + lattice a0: 4.66314769 0.00000000 0.00000000 + lattice a1: -2.33157385 4.03840436 0.00000000 + lattice a2: 0.00000000 0.00000000 13.80044365 bfgs: step accepted - bfgs: energy error = 1.864123e-03 - bfgs: gradient error = 1.011321e-18 - bfgs: cell grad error = 1.076373e-04 + bfgs: energy error = 6.303417e-04 + bfgs: gradient error = 0.000000e+00 + bfgs: cell grad error = 1.088408e-04 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps @@ -4015,406 +4168,469 @@ Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 2 steps -FERMI ENERGY = 5.22380747 eV -@@ EIGENVALUE SUM = -1.748175 Ha -@@ ION_ION = -15.062757 Ha -@@ ELECTROSTATIC = -8.097120 Ha -@@ VXC = -9.394193 Ha -@@ EXC = -8.583081 Ha -@@ TOTAL ENERGY = -24.096940 Ha +FERMI ENERGY = 5.17901645 eV +@@ EIGENVALUE SUM = -1.780746 Ha +@@ ION_ION = -14.940076 Ha +@@ ELECTROSTATIC = -8.191805 Ha +@@ VXC = -9.395511 Ha +@@ EXC = -8.584565 Ha +@@ TOTAL ENERGY = -24.101682 Ha @@ estimated error = **************** -Charge normalization constant: 1.000000 +Charge normalization constant -1.0: 1.554312e-15 Charge density mixing: Pulay KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 0 0] -12.2762 [2.000] -12.1728 [2.000] -0.5476 [2.000] -0.0786 [2.000] -0.0641 [2.000] -[kpt 0 0 1] 0.3108 [2.000] 1.0160 [2.000] 1.0260 [2.000] 11.8548 [0.000] 14.2713 [0.000] -[kpt 0 0 2] 14.4333 [0.000] 15.0047 [0.000] 15.5192 [0.000] 15.5203 [0.000] 17.0620 [0.000] -[kpt 0 0 3] 17.1036 [0.000] 21.3114 [0.000] 21.4360 [0.000] 23.5345 [0.000] 25.0400 [0.000] -[kpt 0 0 4] 27.7105 [0.000] 30.0247 [0.000] 30.3442 [0.000] 30.5231 [0.000] +[kpt 0 0 0] -12.3393 [2.000] -12.2403 [2.000] -0.5997 [2.000] -0.1069 [2.000] -0.0931 [2.000] +[kpt 0 0 1] 0.2350 [2.000] 0.9408 [2.000] 0.9508 [2.000] 11.7547 [0.000] 14.2255 [0.000] +[kpt 0 0 2] 14.3807 [0.000] 14.8727 [0.000] 15.4456 [0.000] 15.4544 [0.000] 16.9886 [0.000] +[kpt 0 0 3] 17.0289 [0.000] 21.2820 [0.000] 21.4035 [0.000] 23.3092 [0.000] 24.9421 [0.000] +[kpt 0 0 4] 27.6235 [0.000] 29.9656 [0.000] 30.1619 [0.000] 30.4509 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 0 0] -8.7620 [2.000] -8.6864 [2.000] -5.9125 [2.000] -5.8562 [2.000] -1.2969 [2.000] -[kpt 1 0 1] -1.2700 [2.000] 3.3328 [2.000] 3.8753 [2.000] 8.1982 [0.000] 8.5711 [0.000] -[kpt 1 0 2] 15.0789 [0.000] 15.2576 [0.000] 16.2703 [0.000] 18.0211 [0.000] 19.2546 [0.000] -[kpt 1 0 3] 20.0643 [0.000] 22.3113 [0.000] 23.1948 [0.000] 24.7440 [0.000] 25.6615 [0.000] -[kpt 1 0 4] 27.5209 [0.000] 27.8944 [0.000] 28.8069 [0.000] 29.5007 [0.000] +[kpt 1 0 0] -8.8122 [2.000] -8.7390 [2.000] -6.0135 [2.000] -5.9585 [2.000] -1.3045 [2.000] +[kpt 1 0 1] -1.2786 [2.000] 3.2915 [2.000] 3.8222 [2.000] 8.1270 [0.000] 8.4937 [0.000] +[kpt 1 0 2] 15.0687 [0.000] 15.2414 [0.000] 16.1824 [0.000] 17.9276 [0.000] 19.1845 [0.000] +[kpt 1 0 3] 19.9940 [0.000] 22.2017 [0.000] 23.0722 [0.000] 24.6386 [0.000] 25.5294 [0.000] +[kpt 1 0 4] 27.4220 [0.000] 27.7901 [0.000] 28.7244 [0.000] 29.3866 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 0 0] -10.8311 [2.000] -10.7383 [2.000] -2.8751 [2.000] -2.8370 [2.000] -0.5031 [2.000] -[kpt 2 0 1] -0.4807 [2.000] 1.1479 [2.000] 1.9270 [2.000] 11.2125 [0.000] 11.5050 [0.000] -[kpt 2 0 2] 13.6535 [0.000] 15.4340 [0.000] 15.6291 [0.000] 16.5383 [0.000] 19.3102 [0.000] -[kpt 2 0 3] 19.6340 [0.000] 21.9218 [0.000] 23.0156 [0.000] 24.1041 [0.000] 24.7750 [0.000] -[kpt 2 0 4] 26.3008 [0.000] 27.5632 [0.000] 28.9193 [0.000] 30.4879 [0.000] +[kpt 2 0 0] -10.8932 [2.000] -10.8043 [2.000] -3.0038 [2.000] -2.9685 [2.000] -0.4776 [2.000] +[kpt 2 0 1] -0.4569 [2.000] 1.1018 [2.000] 1.8606 [2.000] 11.1404 [0.000] 11.4230 [0.000] +[kpt 2 0 2] 13.5646 [0.000] 15.4298 [0.000] 15.6139 [0.000] 16.4202 [0.000] 19.2874 [0.000] +[kpt 2 0 3] 19.6075 [0.000] 21.8651 [0.000] 22.9082 [0.000] 23.9876 [0.000] 24.6299 [0.000] +[kpt 2 0 4] 26.0999 [0.000] 27.4425 [0.000] 28.8312 [0.000] 30.2607 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 0 0] -13.0098 [2.000] -12.9010 [2.000] -1.4271 [2.000] -0.5365 [2.000] 1.7557 [2.000] -[kpt 3 0 1] 1.7712 [2.000] 2.4254 [2.000] 2.4362 [2.000] 10.9439 [0.000] 14.2529 [0.000] -[kpt 3 0 2] 14.6606 [0.000] 14.6836 [0.000] 16.0573 [0.000] 16.0747 [0.000] 16.3029 [0.000] -[kpt 3 0 3] 16.4237 [0.000] 19.3352 [0.000] 19.4356 [0.000] 23.0555 [0.000] 27.3981 [0.000] -[kpt 3 0 4] 29.5807 [0.000] 29.8749 [0.000] 31.0365 [0.000] 31.4186 [0.000] +[kpt 3 0 0] -13.0725 [2.000] -12.9683 [2.000] -1.4782 [2.000] -0.6120 [2.000] 1.6603 [2.000] +[kpt 3 0 1] 1.6746 [2.000] 2.4129 [2.000] 2.4228 [2.000] 10.8435 [0.000] 14.1188 [0.000] +[kpt 3 0 2] 14.6149 [0.000] 14.6381 [0.000] 15.9970 [0.000] 16.0136 [0.000] 16.2458 [0.000] +[kpt 3 0 3] 16.3619 [0.000] 19.2723 [0.000] 19.3684 [0.000] 22.8088 [0.000] 27.2146 [0.000] +[kpt 3 0 4] 29.5247 [0.000] 29.8123 [0.000] 30.9558 [0.000] 31.3918 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 0 0] -7.2334 [2.000] -7.1971 [2.000] -6.3284 [2.000] -6.3117 [2.000] -3.5825 [2.000] -[kpt 4 0 1] -3.5468 [2.000] 4.9245 [2.000] 5.2238 [2.000] 7.1010 [0.000] 7.1369 [0.000] -[kpt 4 0 2] 16.9226 [0.000] 16.9500 [0.000] 18.0729 [0.000] 18.6974 [0.000] 18.7046 [0.000] -[kpt 4 0 3] 19.2264 [0.000] 21.3983 [0.000] 22.3314 [0.000] 24.1242 [0.000] 24.2647 [0.000] -[kpt 4 0 4] 25.9037 [0.000] 26.7446 [0.000] 27.4081 [0.000] 28.6822 [0.000] +[kpt 4 0 0] -7.2620 [2.000] -7.2274 [2.000] -6.4220 [2.000] -6.4058 [2.000] -3.6177 [2.000] +[kpt 4 0 1] -3.5836 [2.000] 4.8888 [2.000] 5.1790 [2.000] 7.0350 [0.000] 7.0697 [0.000] +[kpt 4 0 2] 16.8685 [0.000] 16.8988 [0.000] 18.0375 [0.000] 18.6275 [0.000] 18.6711 [0.000] +[kpt 4 0 3] 19.1510 [0.000] 21.3032 [0.000] 22.2358 [0.000] 24.0069 [0.000] 24.1740 [0.000] +[kpt 4 0 4] 25.7842 [0.000] 26.6430 [0.000] 27.2628 [0.000] 28.5351 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 0 0] -10.1214 [2.000] -10.0337 [2.000] -4.5474 [2.000] -4.4949 [2.000] 0.1001 [2.000] -[kpt 5 0 1] 0.1171 [2.000] 1.9215 [2.000] 2.6344 [2.000] 9.7573 [0.000] 10.2018 [0.000] -[kpt 5 0 2] 13.7201 [0.000] 13.8392 [0.000] 14.6540 [0.000] 17.4367 [0.000] 20.7772 [0.000] -[kpt 5 0 3] 22.0478 [0.000] 23.7932 [0.000] 23.8065 [0.000] 24.1182 [0.000] 24.4650 [0.000] -[kpt 5 0 4] 27.0469 [0.000] 27.4712 [0.000] 27.5879 [0.000] 29.3440 [0.000] +[kpt 5 0 0] -10.1835 [2.000] -10.0996 [2.000] -4.6266 [2.000] -4.5765 [2.000] 0.0704 [2.000] +[kpt 5 0 1] 0.0864 [2.000] 1.8712 [2.000] 2.5646 [2.000] 9.6954 [0.000] 10.1273 [0.000] +[kpt 5 0 2] 13.6886 [0.000] 13.8019 [0.000] 14.5598 [0.000] 17.3121 [0.000] 20.7062 [0.000] +[kpt 5 0 3] 21.9668 [0.000] 23.7352 [0.000] 23.7511 [0.000] 24.0237 [0.000] 24.3229 [0.000] +[kpt 5 0 4] 26.8825 [0.000] 27.4320 [0.000] 27.4708 [0.000] 29.2831 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 7/20 scf: 0/20 step time: 0.77 scf time: 0.88 secs RMS[dV]: 4.44e-02 ] + quench: [md: 7/20 scf: 0/20 step time: 0.53 scf time: 0.60 secs RMS[dV]: 4.77e-02 ] -average potential = 5.48e-17 -Davidson converged in 4 steps -Davidson converged in 4 steps -Davidson incomplete convergence steps = 8 -Davidson converged in 3 steps -Davidson converged in 4 steps -Davidson converged in 4 steps +average potential = -1.64e-17 +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps -FERMI ENERGY = 5.22029004 eV -@@ EIGENVALUE SUM = -1.750986 Ha -@@ ION_ION = -15.062757 Ha -@@ ELECTROSTATIC = -8.094235 Ha -@@ VXC = -9.393361 Ha -@@ EXC = -8.582386 Ha -@@ TOTAL ENERGY = -24.097004 Ha -@@ estimated error = 3.12e-05 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 5.17392282 eV +@@ EIGENVALUE SUM = -1.784272 Ha +@@ ION_ION = -14.940076 Ha +@@ ELECTROSTATIC = -8.188079 Ha +@@ VXC = -9.394180 Ha +@@ EXC = -8.583452 Ha +@@ TOTAL ENERGY = -24.101699 Ha +@@ estimated error = 2.50e-03 Ha +Charge normalization constant -1.0: 2.220446e-15 Charge density mixing: Pulay - quench: [md: 7/20 scf: 1/20 step time: 1.16 scf time: 2.04 secs RMS[dV]: 1.59e-03 ] + quench: [md: 7/20 scf: 1/20 step time: 0.40 scf time: 1.00 secs RMS[dV]: 7.33e-03 ] -average potential = -5.76e-17 +average potential = -8.22e-18 +Davidson converged in 1 steps +Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -Davidson converged in 4 steps Davidson converged in 1 steps -Davidson incomplete convergence steps = 8 Davidson converged in 1 steps -FERMI ENERGY = 5.21428053 eV -@@ EIGENVALUE SUM = -1.755967 Ha -@@ ION_ION = -15.062757 Ha -@@ ELECTROSTATIC = -8.088953 Ha -@@ VXC = -9.391876 Ha -@@ EXC = -8.581199 Ha -@@ TOTAL ENERGY = -24.097000 Ha -@@ estimated error = 1.83e-05 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 5.13513688 eV +@@ EIGENVALUE SUM = -1.811389 Ha +@@ ION_ION = -14.940076 Ha +@@ ELECTROSTATIC = -8.159755 Ha +@@ VXC = -9.385101 Ha +@@ EXC = -8.575962 Ha +@@ TOTAL ENERGY = -24.102081 Ha +@@ estimated error = 2.03e-03 Ha +Charge normalization constant -1.0: 8.881784e-16 Charge density mixing: Pulay - quench: [md: 7/20 scf: 2/20 step time: 0.74 scf time: 2.78 secs RMS[dV]: 1.22e-03 ] + quench: [md: 7/20 scf: 2/20 step time: 0.45 scf time: 1.44 secs RMS[dV]: 6.48e-03 ] -average potential = -9.59e-17 -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps +average potential = 4.66e-17 +Davidson converged in 5 steps +Davidson converged in 4 steps +Davidson incomplete convergence steps = 8 +Davidson converged in 5 steps +Davidson converged in 7 steps +Davidson converged in 4 steps -FERMI ENERGY = 5.20072746 eV -@@ EIGENVALUE SUM = -1.767180 Ha -@@ ION_ION = -15.062757 Ha -@@ ELECTROSTATIC = -8.077064 Ha -@@ VXC = -9.388541 Ha -@@ EXC = -8.578538 Ha -@@ TOTAL ENERGY = -24.096998 Ha -@@ estimated error = 8.59e-06 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 5.13575694 eV +@@ EIGENVALUE SUM = -1.810673 Ha +@@ ION_ION = -14.940076 Ha +@@ ELECTROSTATIC = -8.160544 Ha +@@ VXC = -9.385324 Ha +@@ EXC = -8.576158 Ha +@@ TOTAL ENERGY = -24.102128 Ha +@@ estimated error = 7.28e-06 Ha +Charge normalization constant -1.0: 3.108624e-15 Charge density mixing: Pulay - quench: [md: 7/20 scf: 3/20 step time: 0.73 scf time: 3.51 secs RMS[dV]: 9.95e-04 ] + quench: [md: 7/20 scf: 3/20 step time: 1.00 scf time: 2.45 secs RMS[dV]: 6.47e-04 ] -average potential = -1.10e-17 -Davidson converged in 2 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 2 steps -Davidson converged in 3 steps -Davidson converged in 3 steps +average potential = 2.74e-18 +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps -FERMI ENERGY = 5.20159421 eV -@@ EIGENVALUE SUM = -1.766401 Ha -@@ ION_ION = -15.062757 Ha -@@ ELECTROSTATIC = -8.077871 Ha -@@ VXC = -9.388784 Ha -@@ EXC = -8.578753 Ha -@@ TOTAL ENERGY = -24.096998 Ha -@@ estimated error = 3.08e-07 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 5.13759142 eV +@@ EIGENVALUE SUM = -1.809105 Ha +@@ ION_ION = -14.940076 Ha +@@ ELECTROSTATIC = -8.162171 Ha +@@ VXC = -9.385781 Ha +@@ EXC = -8.576557 Ha +@@ TOTAL ENERGY = -24.102127 Ha +@@ estimated error = 7.17e-06 Ha +Charge normalization constant -1.0: 1.554312e-15 Charge density mixing: Pulay - quench: [md: 7/20 scf: 4/20 step time: 0.75 scf time: 4.27 secs RMS[dV]: 1.22e-04 ] + quench: [md: 7/20 scf: 4/20 step time: 0.37 scf time: 2.81 secs RMS[dV]: 6.58e-04 ] -average potential = 5.48e-18 -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps +average potential = -8.22e-17 +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps -FERMI ENERGY = 5.20134009 eV -@@ EIGENVALUE SUM = -1.766488 Ha -@@ ION_ION = -15.062757 Ha -@@ ELECTROSTATIC = -8.077741 Ha -@@ VXC = -9.388782 Ha -@@ EXC = -8.578794 Ha -@@ TOTAL ENERGY = -24.096998 Ha -@@ estimated error = 1.19e-07 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 5.14422180 eV +@@ EIGENVALUE SUM = -1.803397 Ha +@@ ION_ION = -14.940076 Ha +@@ ELECTROSTATIC = -8.168090 Ha +@@ VXC = -9.387443 Ha +@@ EXC = -8.578012 Ha +@@ TOTAL ENERGY = -24.102132 Ha +@@ estimated error = 4.90e-06 Ha +Charge normalization constant -1.0: -6.661338e-16 Charge density mixing: Pulay KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 5 0] -12.3074 [2.000] -12.2044 [2.000] -0.5662 [2.000] -0.1152 [2.000] -0.1008 [2.000] -[kpt 0 5 1] 0.2897 [2.000] 0.9788 [2.000] 0.9888 [2.000] 11.8480 [0.000] 14.2422 [0.000] -[kpt 0 5 2] 14.4037 [0.000] 14.9902 [0.000] 15.4858 [0.000] 15.4905 [0.000] 17.0277 [0.000] -[kpt 0 5 3] 17.0691 [0.000] 21.2768 [0.000] 21.4009 [0.000] 23.5214 [0.000] 25.0224 [0.000] -[kpt 0 5 4] 27.6971 [0.000] 30.0066 [0.000] 30.3000 [0.000] 30.5039 [0.000] +[kpt 0 5 0] -12.3741 [2.000] -12.2755 [2.000] -0.6217 [2.000] -0.1700 [2.000] -0.1563 [2.000] +[kpt 0 5 1] 0.2103 [2.000] 0.9176 [2.000] 0.9270 [2.000] 11.7468 [0.000] 14.1875 [0.000] +[kpt 0 5 2] 14.3430 [0.000] 14.8613 [0.000] 15.4160 [0.000] 15.4231 [0.000] 16.9578 [0.000] +[kpt 0 5 3] 16.9975 [0.000] 21.2213 [0.000] 21.3415 [0.000] 23.2933 [0.000] 24.9279 [0.000] +[kpt 0 5 4] 27.6028 [0.000] 29.9461 [0.000] 30.0921 [0.000] 30.4286 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 5 0] -8.7946 [2.000] -8.7192 [2.000] -5.9462 [2.000] -5.8902 [2.000] -1.3331 [2.000] -[kpt 1 5 1] -1.3063 [2.000] 3.3123 [2.000] 3.8529 [2.000] 8.1749 [0.000] 8.5457 [0.000] -[kpt 1 5 2] 15.0476 [0.000] 15.2261 [0.000] 16.2616 [0.000] 18.0069 [0.000] 19.2420 [0.000] -[kpt 1 5 3] 20.0497 [0.000] 22.2878 [0.000] 23.1663 [0.000] 24.7139 [0.000] 25.6368 [0.000] -[kpt 1 5 4] 27.4775 [0.000] 27.8740 [0.000] 28.7669 [0.000] 29.4704 [0.000] +[kpt 1 5 0] -8.8614 [2.000] -8.7893 [2.000] -6.0000 [2.000] -5.9465 [2.000] -1.3905 [2.000] +[kpt 1 5 1] -1.3651 [2.000] 3.2553 [2.000] 3.7807 [2.000] 8.1232 [0.000] 8.4838 [0.000] +[kpt 1 5 2] 14.9849 [0.000] 15.1567 [0.000] 16.1730 [0.000] 17.9166 [0.000] 19.1729 [0.000] +[kpt 1 5 3] 19.9709 [0.000] 22.1931 [0.000] 23.0652 [0.000] 24.6290 [0.000] 25.5147 [0.000] +[kpt 1 5 4] 27.3569 [0.000] 27.7733 [0.000] 28.6919 [0.000] 29.3366 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 5 0] -10.8629 [2.000] -10.7704 [2.000] -2.9101 [2.000] -2.8723 [2.000] -0.5396 [2.000] -[kpt 2 5 1] -0.5173 [2.000] 1.1287 [2.000] 1.9054 [2.000] 11.1869 [0.000] 11.4780 [0.000] -[kpt 2 5 2] 13.6462 [0.000] 15.4028 [0.000] 15.5969 [0.000] 16.5255 [0.000] 19.2785 [0.000] -[kpt 2 5 3] 19.5998 [0.000] 21.9058 [0.000] 22.9986 [0.000] 24.0772 [0.000] 24.7405 [0.000] -[kpt 2 5 4] 26.2815 [0.000] 27.5432 [0.000] 28.8989 [0.000] 30.2857 [0.000] +[kpt 2 5 0] -10.9299 [2.000] -10.8414 [2.000] -2.9661 [2.000] -2.9301 [2.000] -0.6037 [2.000] +[kpt 2 5 1] -0.5825 [2.000] 1.0724 [2.000] 1.8270 [2.000] 11.1326 [0.000] 11.4138 [0.000] +[kpt 2 5 2] 13.5491 [0.000] 15.3442 [0.000] 15.5337 [0.000] 16.3978 [0.000] 19.2249 [0.000] +[kpt 2 5 3] 19.5394 [0.000] 21.8326 [0.000] 22.8842 [0.000] 23.9913 [0.000] 24.6552 [0.000] +[kpt 2 5 4] 26.1085 [0.000] 27.4561 [0.000] 28.8020 [0.000] 30.0984 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 5 0] -13.0407 [2.000] -12.9324 [2.000] -1.4454 [2.000] -0.5573 [2.000] 1.7181 [2.000] -[kpt 3 5 1] 1.7335 [2.000] 2.3871 [2.000] 2.3979 [2.000] 10.9372 [0.000] 14.2394 [0.000] -[kpt 3 5 2] 14.6282 [0.000] 14.6514 [0.000] 16.0220 [0.000] 16.0393 [0.000] 16.2717 [0.000] -[kpt 3 5 3] 16.3919 [0.000] 19.3018 [0.000] 19.4020 [0.000] 23.0439 [0.000] 27.3573 [0.000] -[kpt 3 5 4] 29.5560 [0.000] 29.8488 [0.000] 31.0133 [0.000] 31.4092 [0.000] +[kpt 3 5 0] -13.1074 [2.000] -13.0036 [2.000] -1.5007 [2.000] -0.6374 [2.000] 1.6513 [2.000] +[kpt 3 5 1] 1.6659 [2.000] 2.3324 [2.000] 2.3427 [2.000] 10.8339 [0.000] 14.1014 [0.000] +[kpt 3 5 2] 14.5620 [0.000] 14.5843 [0.000] 15.9673 [0.000] 15.9839 [0.000] 16.2114 [0.000] +[kpt 3 5 3] 16.3271 [0.000] 19.2380 [0.000] 19.3344 [0.000] 22.7932 [0.000] 27.1459 [0.000] +[kpt 3 5 4] 29.4968 [0.000] 29.7812 [0.000] 30.9102 [0.000] 31.3717 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 5 0] -7.2668 [2.000] -7.2306 [2.000] -6.3621 [2.000] -6.3454 [2.000] -3.6171 [2.000] -[kpt 4 5 1] -3.5816 [2.000] 4.9032 [2.000] 5.2013 [2.000] 7.0762 [0.000] 7.1124 [0.000] -[kpt 4 5 2] 16.9105 [0.000] 16.9363 [0.000] 18.0472 [0.000] 18.6699 [0.000] 18.6830 [0.000] -[kpt 4 5 3] 19.2126 [0.000] 21.3725 [0.000] 22.3029 [0.000] 24.1060 [0.000] 24.2434 [0.000] -[kpt 4 5 4] 25.8842 [0.000] 26.7156 [0.000] 27.3853 [0.000] 28.6228 [0.000] +[kpt 4 5 0] -7.3203 [2.000] -7.2858 [2.000] -6.4190 [2.000] -6.4031 [2.000] -3.6809 [2.000] +[kpt 4 5 1] -3.6471 [2.000] 4.8555 [2.000] 5.1442 [2.000] 7.0157 [0.000] 7.0504 [0.000] +[kpt 4 5 2] 16.8555 [0.000] 16.8754 [0.000] 17.9955 [0.000] 18.6106 [0.000] 18.6155 [0.000] +[kpt 4 5 3] 19.1341 [0.000] 21.2798 [0.000] 22.2087 [0.000] 23.9914 [0.000] 24.1497 [0.000] +[kpt 4 5 4] 25.7681 [0.000] 26.6094 [0.000] 27.2355 [0.000] 28.4574 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 5 0] -10.1534 [2.000] -10.0661 [2.000] -4.5815 [2.000] -4.5294 [2.000] 0.0628 [2.000] -[kpt 5 5 1] 0.0797 [2.000] 1.9019 [2.000] 2.6125 [2.000] 9.7337 [0.000] 10.1757 [0.000] -[kpt 5 5 2] 13.6898 [0.000] 13.8093 [0.000] 14.6449 [0.000] 17.4236 [0.000] 20.7628 [0.000] -[kpt 5 5 3] 22.0297 [0.000] 23.7542 [0.000] 23.7673 [0.000] 24.0873 [0.000] 24.4394 [0.000] -[kpt 5 5 4] 27.0196 [0.000] 27.4617 [0.000] 27.5585 [0.000] 29.3301 [0.000] +[kpt 5 5 0] -10.2207 [2.000] -10.1372 [2.000] -4.6491 [2.000] -4.5993 [2.000] 0.0088 [2.000] +[kpt 5 5 1] 0.0248 [2.000] 1.8444 [2.000] 2.5346 [2.000] 9.6749 [0.000] 10.1038 [0.000] +[kpt 5 5 2] 13.6354 [0.000] 13.7488 [0.000] 14.5500 [0.000] 17.2977 [0.000] 20.6913 [0.000] +[kpt 5 5 3] 21.9455 [0.000] 23.6985 [0.000] 23.7113 [0.000] 23.9832 [0.000] 24.2941 [0.000] +[kpt 5 5 4] 26.8610 [0.000] 27.4250 [0.000] 27.4398 [0.000] 29.2587 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 7/20 scf: 5/20 step time: 0.69 scf time: 4.95 secs RMS[dV]: 2.98e-04 ] + quench: [md: 7/20 scf: 5/20 step time: 0.42 scf time: 3.23 secs RMS[dV]: 3.81e-04 ] + + +average potential = 5.48e-17 +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 3 steps +Davidson converged in 2 steps + +FERMI ENERGY = 5.14446292 eV +@@ EIGENVALUE SUM = -1.803138 Ha +@@ ION_ION = -14.940076 Ha +@@ ELECTROSTATIC = -8.168341 Ha +@@ VXC = -9.387502 Ha +@@ EXC = -8.578078 Ha +@@ TOTAL ENERGY = -24.102132 Ha +@@ estimated error = 2.10e-07 Ha +Charge normalization constant -1.0: -1.332268e-15 +Charge density mixing: Pulay + quench: [md: 7/20 scf: 6/20 step time: 0.52 scf time: 3.75 secs RMS[dV]: 9.62e-05 ] + + +average potential = -3.84e-17 +Davidson converged in 1 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +FERMI ENERGY = 5.14522803 eV +@@ EIGENVALUE SUM = -1.802440 Ha +@@ ION_ION = -14.940076 Ha +@@ ELECTROSTATIC = -8.169049 Ha +@@ VXC = -9.387688 Ha +@@ EXC = -8.578256 Ha +@@ TOTAL ENERGY = -24.102133 Ha +@@ estimated error = 1.01e-07 Ha +Charge normalization constant -1.0: 0.000000e+00 +Charge density mixing: Pulay + quench: [md: 7/20 scf: 7/20 step time: 0.47 scf time: 4.22 secs RMS[dV]: 5.68e-05 ] + + +average potential = 1.29e-16 +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 3 steps +Davidson converged in 3 steps + +FERMI ENERGY = 5.14512379 eV +@@ EIGENVALUE SUM = -1.802504 Ha +@@ ION_ION = -14.940076 Ha +@@ ELECTROSTATIC = -8.168962 Ha +@@ VXC = -9.387642 Ha +@@ EXC = -8.578234 Ha +@@ TOTAL ENERGY = -24.102134 Ha +@@ estimated error = 1.13e-08 Ha +Charge normalization constant -1.0: -6.661338e-16 +Charge density mixing: Pulay + quench: [md: 7/20 scf: 8/20 step time: 0.50 scf time: 4.72 secs RMS[dV]: 3.19e-05 ] -average potential = -1.36e-16 + +average potential = -1.89e-16 +Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps -Davidson converged in 5 steps Davidson converged in 3 steps -FERMI ENERGY = 5.20132113 eV -@@ EIGENVALUE SUM = -1.766506 Ha -@@ ION_ION = -15.062757 Ha -@@ ELECTROSTATIC = -8.077723 Ha -@@ VXC = -9.388774 Ha -@@ EXC = -8.578786 Ha -@@ TOTAL ENERGY = -24.096998 Ha -@@ estimated error = 1.01e-09 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 5.14521529 eV +@@ EIGENVALUE SUM = -1.802425 Ha +@@ ION_ION = -14.940076 Ha +@@ ELECTROSTATIC = -8.169042 Ha +@@ VXC = -9.387663 Ha +@@ EXC = -8.578253 Ha +@@ TOTAL ENERGY = -24.102134 Ha +@@ estimated error = 1.21e-09 Ha +Charge normalization constant -1.0: 1.776357e-15 Charge density mixing: Pulay - quench: [md: 7/20 scf: 6/20 step time: 1.03 scf time: 5.99 secs RMS[dV]: 1.44e-05 ] + quench: [md: 7/20 scf: 9/20 step time: 0.55 scf time: 5.27 secs RMS[dV]: 7.30e-06 ] - Convergence criterion reached: Energy variation (7.17e-10) is lower than threshold (1.00e-09) + Convergence criterion reached: Energy variation (1.00e-10) is lower than threshold (1.00e-09) potential convergence has been achieved. stopping ... -[ 7 7 73 69 ] Quench.cpp: final total energy = -24.09699816 Ha +[ 7 10 83 51 ] Quench.cpp: final total energy = -24.10213377 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 7 0] -12.3074 [2.000] -12.2044 [2.000] -0.5662 [2.000] -0.1152 [2.000] -0.1009 [2.000] -[kpt 0 7 1] 0.2897 [2.000] 0.9788 [2.000] 0.9887 [2.000] 11.8481 [0.000] 14.2422 [0.000] -[kpt 0 7 2] 14.4037 [0.000] 14.9903 [0.000] 15.4858 [0.000] 15.4905 [0.000] 17.0276 [0.000] -[kpt 0 7 3] 17.0691 [0.000] 21.2768 [0.000] 21.4008 [0.000] 23.5214 [0.000] 25.0225 [0.000] -[kpt 0 7 4] 27.6969 [0.000] 30.0066 [0.000] 30.2997 [0.000] 30.5039 [0.000] +[kpt 0 10 0] -12.3725 [2.000] -12.2739 [2.000] -0.6211 [2.000] -0.1680 [2.000] -0.1543 [2.000] +[kpt 0 10 1] 0.2112 [2.000] 0.9198 [2.000] 0.9292 [2.000] 11.7459 [0.000] 14.1888 [0.000] +[kpt 0 10 2] 14.3443 [0.000] 14.8610 [0.000] 15.4174 [0.000] 15.4248 [0.000] 16.9598 [0.000] +[kpt 0 10 3] 16.9996 [0.000] 21.2232 [0.000] 21.3435 [0.000] 23.2933 [0.000] 24.9275 [0.000] +[kpt 0 10 4] 27.6016 [0.000] 29.9459 [0.000] 30.0914 [0.000] 30.4285 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 7 0] -8.7946 [2.000] -8.7192 [2.000] -5.9462 [2.000] -5.8902 [2.000] -1.3332 [2.000] -[kpt 1 7 1] -1.3064 [2.000] 3.3123 [2.000] 3.8529 [2.000] 8.1749 [0.000] 8.5457 [0.000] -[kpt 1 7 2] 15.0476 [0.000] 15.2261 [0.000] 16.2617 [0.000] 18.0069 [0.000] 19.2421 [0.000] -[kpt 1 7 3] 20.0498 [0.000] 22.2878 [0.000] 23.1663 [0.000] 24.7139 [0.000] 25.6366 [0.000] -[kpt 1 7 4] 27.4772 [0.000] 27.8739 [0.000] 28.7667 [0.000] 29.4697 [0.000] +[kpt 1 10 0] -8.8597 [2.000] -8.7876 [2.000] -5.9980 [2.000] -5.9445 [2.000] -1.3886 [2.000] +[kpt 1 10 1] -1.3631 [2.000] 3.2561 [2.000] 3.7817 [2.000] 8.1241 [0.000] 8.4849 [0.000] +[kpt 1 10 2] 14.9861 [0.000] 15.1580 [0.000] 16.1722 [0.000] 17.9162 [0.000] 19.1725 [0.000] +[kpt 1 10 3] 19.9704 [0.000] 22.1935 [0.000] 23.0661 [0.000] 24.6303 [0.000] 25.5149 [0.000] +[kpt 1 10 4] 27.3544 [0.000] 27.7730 [0.000] 28.6935 [0.000] 29.3350 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 7 0] -10.8629 [2.000] -10.7704 [2.000] -2.9102 [2.000] -2.8723 [2.000] -0.5396 [2.000] -[kpt 2 7 1] -0.5173 [2.000] 1.1287 [2.000] 1.9053 [2.000] 11.1869 [0.000] 11.4780 [0.000] -[kpt 2 7 2] 13.6462 [0.000] 15.4028 [0.000] 15.5969 [0.000] 16.5256 [0.000] 19.2785 [0.000] -[kpt 2 7 3] 19.5998 [0.000] 21.9059 [0.000] 22.9986 [0.000] 24.0772 [0.000] 24.7404 [0.000] -[kpt 2 7 4] 26.2813 [0.000] 27.5432 [0.000] 28.8989 [0.000] 30.2855 [0.000] +[kpt 2 10 0] -10.9282 [2.000] -10.8397 [2.000] -2.9639 [2.000] -2.9278 [2.000] -0.6018 [2.000] +[kpt 2 10 1] -0.5806 [2.000] 1.0731 [2.000] 1.8280 [2.000] 11.1338 [0.000] 11.4151 [0.000] +[kpt 2 10 2] 13.5483 [0.000] 15.3455 [0.000] 15.5350 [0.000] 16.3972 [0.000] 19.2264 [0.000] +[kpt 2 10 3] 19.5412 [0.000] 21.8323 [0.000] 22.8840 [0.000] 23.9927 [0.000] 24.6573 [0.000] +[kpt 2 10 4] 26.1081 [0.000] 27.4566 [0.000] 28.8012 [0.000] 30.0957 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 7 0] -13.0408 [2.000] -12.9324 [2.000] -1.4454 [2.000] -0.5573 [2.000] 1.7180 [2.000] -[kpt 3 7 1] 1.7334 [2.000] 2.3870 [2.000] 2.3978 [2.000] 10.9373 [0.000] 14.2395 [0.000] -[kpt 3 7 2] 14.6282 [0.000] 14.6513 [0.000] 16.0219 [0.000] 16.0393 [0.000] 16.2717 [0.000] -[kpt 3 7 3] 16.3919 [0.000] 19.3018 [0.000] 19.4019 [0.000] 23.0439 [0.000] 27.3572 [0.000] -[kpt 3 7 4] 29.5560 [0.000] 29.8488 [0.000] 31.0130 [0.000] 31.4092 [0.000] +[kpt 3 10 0] -13.1058 [2.000] -13.0020 [2.000] -1.5001 [2.000] -0.6365 [2.000] 1.6535 [2.000] +[kpt 3 10 1] 1.6681 [2.000] 2.3346 [2.000] 2.3448 [2.000] 10.8330 [0.000] 14.1010 [0.000] +[kpt 3 10 2] 14.5637 [0.000] 14.5860 [0.000] 15.9695 [0.000] 15.9861 [0.000] 16.2128 [0.000] +[kpt 3 10 3] 16.3286 [0.000] 19.2399 [0.000] 19.3363 [0.000] 22.7932 [0.000] 27.1457 [0.000] +[kpt 3 10 4] 29.4968 [0.000] 29.7812 [0.000] 30.9094 [0.000] 31.3715 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 7 0] -7.2668 [2.000] -7.2307 [2.000] -6.3621 [2.000] -6.3455 [2.000] -3.6172 [2.000] -[kpt 4 7 1] -3.5816 [2.000] 4.9032 [2.000] 5.2013 [2.000] 7.0762 [0.000] 7.1124 [0.000] -[kpt 4 7 2] 16.9105 [0.000] 16.9364 [0.000] 18.0472 [0.000] 18.6699 [0.000] 18.6830 [0.000] -[kpt 4 7 3] 19.2127 [0.000] 21.3725 [0.000] 22.3029 [0.000] 24.1060 [0.000] 24.2433 [0.000] -[kpt 4 7 4] 25.8841 [0.000] 26.7155 [0.000] 27.3847 [0.000] 28.6222 [0.000] +[kpt 4 10 0] -7.3186 [2.000] -7.2841 [2.000] -6.4170 [2.000] -6.4011 [2.000] -3.6791 [2.000] +[kpt 4 10 1] -3.6453 [2.000] 4.8564 [2.000] 5.1452 [2.000] 7.0168 [0.000] 7.0515 [0.000] +[kpt 4 10 2] 16.8550 [0.000] 16.8749 [0.000] 17.9965 [0.000] 18.6108 [0.000] 18.6168 [0.000] +[kpt 4 10 3] 19.1335 [0.000] 21.2808 [0.000] 22.2097 [0.000] 23.9917 [0.000] 24.1502 [0.000] +[kpt 4 10 4] 25.7680 [0.000] 26.6098 [0.000] 27.2339 [0.000] 28.4569 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 7 0] -10.1534 [2.000] -10.0661 [2.000] -4.5816 [2.000] -4.5294 [2.000] 0.0628 [2.000] -[kpt 5 7 1] 0.0797 [2.000] 1.9019 [2.000] 2.6125 [2.000] 9.7337 [0.000] 10.1757 [0.000] -[kpt 5 7 2] 13.6898 [0.000] 13.8093 [0.000] 14.6450 [0.000] 17.4236 [0.000] 20.7629 [0.000] -[kpt 5 7 3] 22.0298 [0.000] 23.7541 [0.000] 23.7673 [0.000] 24.0873 [0.000] 24.4393 [0.000] -[kpt 5 7 4] 27.0192 [0.000] 27.4617 [0.000] 27.5583 [0.000] 29.3299 [0.000] +[kpt 5 10 0] -10.2190 [2.000] -10.1355 [2.000] -4.6471 [2.000] -4.5973 [2.000] 0.0109 [2.000] +[kpt 5 10 1] 0.0269 [2.000] 1.8451 [2.000] 2.5355 [2.000] 9.6758 [0.000] 10.1049 [0.000] +[kpt 5 10 2] 13.6367 [0.000] 13.7501 [0.000] 14.5493 [0.000] 17.2972 [0.000] 20.6911 [0.000] +[kpt 5 10 3] 21.9452 [0.000] 23.7009 [0.000] 23.7137 [0.000] 23.9837 [0.000] 24.2944 [0.000] +[kpt 5 10 4] 26.8594 [0.000] 27.4248 [0.000] 27.4393 [0.000] 29.2583 [0.000] Total charge in supercell = 16.00000000 stress Kinetic term in unit of kbar - 12290.239475 0.000000 -0.000000 - 0.000000 12290.239475 -0.000000 - -0.000000 -0.000000 13595.086186 + 12225.423800 -0.000000 -0.000000 + -0.000000 12225.423800 -0.000000 + -0.000000 -0.000000 13523.763188 stress Loc term in unit of kbar - -21809.761343 -0.000000 0.000000 - -0.000000 -21809.761343 0.000000 - 0.000000 0.000000 25481.397788 + -21939.044675 -0.007785 -0.000034 + -0.007785 -21939.029870 -0.000027 + -0.000034 -0.000027 25590.698849 stress Nonlocal term in unit of kbar - -1240.392992 0.000000 0.000000 - -0.000000 -1240.392992 0.000000 - -0.000000 0.000000 -1048.907582 + -1233.408255 0.000000 -0.000000 + 0.000000 -1233.408255 0.000000 + 0.000000 0.000000 -1042.790705 stress Hartree term in unit of kbar - 8249.066381 0.000000 0.000000 - 0.000000 8249.066381 -0.000000 - 0.000000 -0.000000 -7306.410091 + 8310.154223 0.002853 0.000010 + 0.002853 8310.148624 0.000010 + 0.000010 0.000010 -7372.329592 stress XC term in unit of kbar - -921.690896 0.000000 0.000000 - 0.000000 -921.690896 0.000000 - 0.000000 0.000000 -921.690896 + -916.314003 0.000000 0.000000 + 0.000000 -916.314003 0.000000 + 0.000000 0.000000 -916.314003 stress XC gradcorr in unit of kbar - -53.890459 -0.010006 -0.012158 - -0.010006 -53.925137 -0.021040 - -0.012158 -0.021040 -166.281312 + -53.612447 -0.009843 -0.012019 + -0.009843 -53.647156 -0.020800 + -0.012019 -0.020800 -165.640605 stress XC Nlcc in unit of kbar - -1853.512128 -0.009506 -0.009123 - -0.009506 -1853.537946 -0.015815 - -0.009123 -0.015815 -1810.096196 + -1843.935106 -0.006321 -0.009025 + -0.006321 -1843.957454 -0.015644 + -0.009025 -0.015644 -1800.732870 stress Ewald term in unit of kbar - 5336.319965 0.000000 -0.000000 - 0.000000 5336.319965 -0.000000 - -0.000000 -0.000000 -27812.653038 + 5446.492429 0.000000 -0.000000 + 0.000000 5446.492429 0.000000 + 0.000000 0.000000 -27806.285712 stress total in unit of kbar - -3.652244 0.000000 0.000000 - 0.000000 -3.652244 0.000000 - -0.000000 -0.000000 10.444859 - volume and energy per atom = 9.57842991 -163.92817055 eV + -4.267960 -0.000000 0.000000 + -0.000000 -4.267960 0.000000 + 0.000000 -0.000000 10.368551 + volume and energy per atom = 9.62776384 -163.96310730 eV - Vdd took 0.000104 seconds + Vdd took 0.000079 seconds WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.9 Mb -WriteData: writing took 0.0 seconds, writing speed 71.086 Mbps +WriteData: total size of each of the 16 files = 2.9 Mb +WriteData: writing took 0.0 seconds, writing speed 69.020 Mbps WriteRestart: writing took 0.1 seconds @@ -4423,10 +4639,10 @@ WriteRestart: writing took 0.1 seconds Charge analysis using: Voronoi Deformation Density @ION Ion Species X Y Z Charge FX FY FZ Movable -@ION 1 C 0.3867642 0.6698952 3.1634215 -0.007 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 2 C 0.3867642 3.3494759 3.1634215 0.008 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 3 C 0.3867642 0.6698952 9.4902644 -0.006 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 4 C 2.7073492 2.0096856 9.4902644 0.005 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 1 C 0.3867642 0.6698952 3.1634215 -0.003 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 2 C 0.3867642 3.3494759 3.1634215 0.004 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 3 C 0.3867642 0.6698952 9.4902644 -0.009 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 4 C 2.7073492 2.0096856 9.4902644 0.008 0.0000000 0.0000000 0.0000000 1 1 1 mean FX = 0.00000000 Ha/a0 mean FY = 0.00000000 Ha/a0 @@ -4437,38 +4653,38 @@ WriteRestart: writing took 0.1 seconds max FZ = 0.00000000 Ha/a0 (ion 1) max F[x,y,z] = 0.00000000 Ha/a0 max |F| = 0.00000000 Ha/a0 (ion 1) -[ 7 7 73 70 ] write_force.cpp: tolerance = 0.00250000 Ha/a0 +[ 7 10 83 51 ] write_force.cpp: tolerance = 0.00250000 Ha/a0 cell forces (Ha/bohr) - -0.0006883 0.0000000 0.0000000 - 0.0003442 -0.0005961 0.0000000 - -0.0000000 -0.0000000 0.0006685 + -0.0008085 -0.0000000 0.0000000 + 0.0004042 -0.0007002 0.0000000 + 0.0000000 -0.0000000 0.0006637 WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.9 Mb -WriteData: writing took 0.0 seconds, writing speed 71.330 Mbps +WriteData: total size of each of the 16 files = 2.9 Mb +WriteData: writing took 0.0 seconds, writing speed 70.941 Mbps WriteRestart: writing took 0.1 seconds spin flag =0 read_data: psi grid = 24 24 72 -read_data: pe grid = 3 2 2 -read_data: grid_size = 3456 +read_data: pe grid = 4 2 2 +read_data: grid_size = 2592 read_data: fine = 2 2 2 -read_data: fgrid_size = 27648 +read_data: fgrid_size = 20736 read_data: gamma = 0 read_data: nk = 6 read_data: ns = 24 relax: ---------- [rlx: 8/20] ---------- -bfgs: New volume = 269.769646 +bfgs: New volume = 271.805982 - lattice a0: 4.66191255 -0.00000000 0.00000000 - lattice a1: -2.33095628 4.03733470 0.00000000 - lattice a2: 0.00000000 0.00000000 14.33290443 + lattice a0: 4.66184138 0.00000000 0.00000000 + lattice a1: -2.33092069 4.03727306 0.00000000 + lattice a2: 0.00000000 0.00000000 14.44153623 bfgs: step accepted - bfgs: energy error = 2.389828e-03 + bfgs: energy error = 6.489591e-04 bfgs: gradient error = 0.000000e+00 - bfgs: cell grad error = 7.100272e-05 + bfgs: cell grad error = 7.048399e-05 Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 3 steps @@ -4476,109 +4692,88 @@ Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 4.78098851 eV -@@ EIGENVALUE SUM = -1.994107 Ha -@@ ION_ION = -13.989376 Ha -@@ ELECTROSTATIC = -8.926035 Ha -@@ VXC = -9.396084 Ha -@@ EXC = -8.584929 Ha -@@ TOTAL ENERGY = -24.098364 Ha +FERMI ENERGY = 4.71508811 eV +@@ EIGENVALUE SUM = -2.037733 Ha +@@ ION_ION = -13.795761 Ha +@@ ELECTROSTATIC = -9.079652 Ha +@@ VXC = -9.398140 Ha +@@ EXC = -8.586923 Ha +@@ TOTAL ENERGY = -24.101930 Ha @@ estimated error = **************** -Charge normalization constant: 1.000000 +Charge normalization constant -1.0: -2.664535e-15 Charge density mixing: Pulay KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 0 0] -12.6820 [2.000] -12.6109 [2.000] -0.8828 [2.000] -0.4882 [2.000] -0.4790 [2.000] -[kpt 0 0 1] -0.2108 [2.000] 0.6035 [2.000] 0.6099 [2.000] 11.1454 [0.000] 13.8901 [0.000] -[kpt 0 0 2] 14.0043 [0.000] 14.0077 [0.000] 15.0598 [0.000] 15.0965 [0.000] 16.6607 [0.000] -[kpt 0 0 3] 16.6896 [0.000] 20.9275 [0.000] 21.0238 [0.000] 21.7442 [0.000] 24.2079 [0.000] -[kpt 0 0 4] 27.0081 [0.000] 28.7216 [0.000] 29.5734 [0.000] 30.0054 [0.000] +[kpt 0 0 0] -12.7630 [2.000] -12.6965 [2.000] -0.9503 [2.000] -0.5356 [2.000] -0.5271 [2.000] +[kpt 0 0 1] -0.3075 [2.000] 0.5089 [2.000] 0.5151 [2.000] 11.0178 [0.000] 13.8170 [0.000] +[kpt 0 0 2] 13.8287 [0.000] 13.9412 [0.000] 14.9755 [0.000] 15.0135 [0.000] 16.5732 [0.000] +[kpt 0 0 3] 16.6005 [0.000] 20.8827 [0.000] 20.9750 [0.000] 21.4329 [0.000] 24.0303 [0.000] +[kpt 0 0 4] 26.8965 [0.000] 28.4616 [0.000] 29.4990 [0.000] 29.9222 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 0 0] -9.1698 [2.000] -9.1183 [2.000] -6.3190 [2.000] -6.2811 [2.000] -1.7071 [2.000] -[kpt 1 0 1] -1.6896 [2.000] 2.9756 [2.000] 3.3949 [2.000] 7.8230 [0.000] 8.1150 [0.000] -[kpt 1 0 2] 14.6953 [0.000] 14.8245 [0.000] 15.6606 [0.000] 17.3467 [0.000] 18.7277 [0.000] -[kpt 1 0 3] 19.4582 [0.000] 21.5815 [0.000] 22.4608 [0.000] 24.1257 [0.000] 24.7198 [0.000] -[kpt 1 0 4] 26.4743 [0.000] 27.1879 [0.000] 28.2675 [0.000] 28.5029 [0.000] +[kpt 1 0 0] -9.2374 [2.000] -9.1890 [2.000] -6.4400 [2.000] -6.4042 [2.000] -1.7344 [2.000] +[kpt 1 0 1] -1.7181 [2.000] 2.9182 [2.000] 3.3213 [2.000] 7.7345 [0.000] 8.0172 [0.000] +[kpt 1 0 2] 14.6701 [0.000] 14.7919 [0.000] 15.5486 [0.000] 17.2192 [0.000] 18.6365 [0.000] +[kpt 1 0 3] 19.3646 [0.000] 21.4407 [0.000] 22.2993 [0.000] 23.9862 [0.000] 24.5345 [0.000] +[kpt 1 0 4] 26.2932 [0.000] 27.0694 [0.000] 28.1672 [0.000] 28.3577 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 0 0] -11.2376 [2.000] -11.1741 [2.000] -3.2835 [2.000] -3.2583 [2.000] -0.9156 [2.000] -[kpt 2 0 1] -0.9011 [2.000] 0.8078 [2.000] 1.4151 [2.000] 10.8391 [0.000] 11.0589 [0.000] -[kpt 2 0 2] 12.9794 [0.000] 15.0240 [0.000] 15.1941 [0.000] 15.6159 [0.000] 18.9284 [0.000] -[kpt 2 0 3] 19.2031 [0.000] 21.3940 [0.000] 22.0590 [0.000] 23.5038 [0.000] 24.1975 [0.000] -[kpt 2 0 4] 25.0884 [0.000] 26.9106 [0.000] 28.1775 [0.000] 28.8700 [0.000] +[kpt 2 0 0] -11.3175 [2.000] -11.2581 [2.000] -3.4325 [2.000] -3.4100 [2.000] -0.9081 [2.000] +[kpt 2 0 1] -0.8951 [2.000] 0.7463 [2.000] 1.3280 [2.000] 10.7498 [0.000] 10.9587 [0.000] +[kpt 2 0 2] 12.8629 [0.000] 14.9970 [0.000] 15.1617 [0.000] 15.4626 [0.000] 18.8908 [0.000] +[kpt 2 0 3] 19.1596 [0.000] 21.3111 [0.000] 21.8733 [0.000] 23.3643 [0.000] 24.0332 [0.000] +[kpt 2 0 4] 24.8662 [0.000] 26.7598 [0.000] 28.0228 [0.000] 28.5894 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 0 0] -13.4152 [2.000] -13.3401 [2.000] -1.7607 [2.000] -1.0622 [2.000] 1.3439 [2.000] -[kpt 3 0 1] 1.3538 [2.000] 2.0158 [2.000] 2.0225 [2.000] 10.2191 [0.000] 13.1950 [0.000] -[kpt 3 0 2] 14.2309 [0.000] 14.2574 [0.000] 15.6535 [0.000] 15.6650 [0.000] 15.9138 [0.000] -[kpt 3 0 3] 16.0002 [0.000] 18.9487 [0.000] 19.0215 [0.000] 21.1201 [0.000] 25.6408 [0.000] -[kpt 3 0 4] 29.1925 [0.000] 29.4217 [0.000] 30.3845 [0.000] 31.1391 [0.000] +[kpt 3 0 0] -13.4958 [2.000] -13.4257 [2.000] -1.8273 [2.000] -1.1588 [2.000] 1.2307 [2.000] +[kpt 3 0 1] 1.2395 [2.000] 1.9840 [2.000] 1.9899 [2.000] 10.0906 [0.000] 13.0073 [0.000] +[kpt 3 0 2] 14.1737 [0.000] 14.1998 [0.000] 15.5744 [0.000] 15.5851 [0.000] 15.8415 [0.000] +[kpt 3 0 3] 15.9226 [0.000] 18.8724 [0.000] 18.9406 [0.000] 20.7889 [0.000] 25.3087 [0.000] +[kpt 3 0 4] 29.1219 [0.000] 29.3424 [0.000] 30.2647 [0.000] 31.1003 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 0 0] -7.6417 [2.000] -7.6174 [2.000] -6.7425 [2.000] -6.7312 [2.000] -3.9954 [2.000] -[kpt 4 0 1] -3.9717 [2.000] 4.5537 [2.000] 4.7810 [2.000] 6.6883 [0.000] 6.7068 [0.000] -[kpt 4 0 2] 16.5016 [0.000] 16.5218 [0.000] 17.6588 [0.000] 18.1462 [0.000] 18.2377 [0.000] -[kpt 4 0 3] 18.6202 [0.000] 20.7140 [0.000] 21.6495 [0.000] 23.2751 [0.000] 23.6177 [0.000] -[kpt 4 0 4] 25.0345 [0.000] 25.9819 [0.000] 26.2544 [0.000] 27.4002 [0.000] +[kpt 4 0 0] -7.6900 [2.000] -7.6676 [2.000] -6.8576 [2.000] -6.8468 [2.000] -4.0486 [2.000] +[kpt 4 0 1] -4.0266 [2.000] 4.4986 [2.000] 4.7151 [2.000] 6.6036 [0.000] 6.6215 [0.000] +[kpt 4 0 2] 16.4264 [0.000] 16.4545 [0.000] 17.6037 [0.000] 18.0558 [0.000] 18.1821 [0.000] +[kpt 4 0 3] 18.5188 [0.000] 20.5858 [0.000] 21.5206 [0.000] 23.1238 [0.000] 23.5011 [0.000] +[kpt 4 0 4] 24.8766 [0.000] 25.8432 [0.000] 26.0608 [0.000] 27.1871 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 0 0] -10.5283 [2.000] -10.4685 [2.000] -4.9571 [2.000] -4.9223 [2.000] -0.3101 [2.000] -[kpt 5 0 1] -0.2995 [2.000] 1.5765 [2.000] 2.1308 [2.000] 9.3932 [0.000] 9.7353 [0.000] -[kpt 5 0 2] 13.3259 [0.000] 13.4039 [0.000] 13.9993 [0.000] 16.5128 [0.000] 20.3153 [0.000] -[kpt 5 0 3] 21.4548 [0.000] 23.1213 [0.000] 23.3956 [0.000] 23.4059 [0.000] 23.5580 [0.000] -[kpt 5 0 4] 25.8667 [0.000] 26.7683 [0.000] 27.1943 [0.000] 28.7866 [0.000] +[kpt 5 0 0] -10.6080 [2.000] -10.5521 [2.000] -5.0541 [2.000] -5.0218 [2.000] -0.3599 [2.000] +[kpt 5 0 1] -0.3501 [2.000] 1.5108 [2.000] 2.0410 [2.000] 9.3157 [0.000] 9.6426 [0.000] +[kpt 5 0 2] 13.2761 [0.000] 13.3486 [0.000] 13.8820 [0.000] 16.3482 [0.000] 20.2274 [0.000] +[kpt 5 0 3] 21.3482 [0.000] 22.9008 [0.000] 23.3087 [0.000] 23.3332 [0.000] 23.4437 [0.000] +[kpt 5 0 4] 25.6583 [0.000] 26.6087 [0.000] 27.1548 [0.000] 28.7006 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 8/20 scf: 0/20 step time: 0.88 scf time: 0.98 secs RMS[dV]: 6.70e-02 ] - - -average potential = -4.52e-17 -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 4 steps -Davidson converged in 3 steps -Davidson converged in 4 steps -Davidson converged in 3 steps - -FERMI ENERGY = 4.77542199 eV -@@ EIGENVALUE SUM = -1.998402 Ha -@@ ION_ION = -13.989376 Ha -@@ ELECTROSTATIC = -8.921621 Ha -@@ VXC = -9.394858 Ha -@@ EXC = -8.583913 Ha -@@ TOTAL ENERGY = -24.098454 Ha -@@ estimated error = 6.69e-05 Ha -Charge normalization constant: 1.000000 -Charge density mixing: Pulay - quench: [md: 8/20 scf: 1/20 step time: 1.05 scf time: 2.03 secs RMS[dV]: 2.35e-03 ] + quench: [md: 8/20 scf: 0/20 step time: 0.57 scf time: 0.63 secs RMS[dV]: 7.18e-02 ] -average potential = -6.58e-17 +average potential = 4.11e-17 Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps @@ -4586,317 +4781,359 @@ Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -FERMI ENERGY = 4.76494837 eV -@@ EIGENVALUE SUM = -2.007001 Ha -@@ ION_ION = -13.989376 Ha -@@ ELECTROSTATIC = -8.912520 Ha -@@ VXC = -9.392393 Ha -@@ EXC = -8.581941 Ha -@@ TOTAL ENERGY = -24.098445 Ha -@@ estimated error = 4.03e-05 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 4.70796063 eV +@@ EIGENVALUE SUM = -2.042750 Ha +@@ ION_ION = -13.795761 Ha +@@ ELECTROSTATIC = -9.074374 Ha +@@ VXC = -9.396411 Ha +@@ EXC = -8.585485 Ha +@@ TOTAL ENERGY = -24.101958 Ha +@@ estimated error = 2.56e-03 Ha +Charge normalization constant -1.0: -2.886580e-15 Charge density mixing: Pulay - quench: [md: 8/20 scf: 2/20 step time: 0.62 scf time: 2.65 secs RMS[dV]: 1.78e-03 ] + quench: [md: 8/20 scf: 1/20 step time: 0.43 scf time: 1.06 secs RMS[dV]: 7.45e-03 ] -average potential = 3.70e-17 -Davidson converged in 2 steps -Davidson converged in 3 steps -Davidson converged in 2 steps -Davidson converged in 2 steps +average potential = -9.32e-17 Davidson converged in 2 steps Davidson converged in 2 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps -FERMI ENERGY = 4.74513972 eV -@@ EIGENVALUE SUM = -2.023227 Ha -@@ ION_ION = -13.989376 Ha -@@ ELECTROSTATIC = -8.895354 Ha -@@ VXC = -9.387756 Ha -@@ EXC = -8.578239 Ha -@@ TOTAL ENERGY = -24.098440 Ha -@@ estimated error = 1.67e-05 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 4.65357954 eV +@@ EIGENVALUE SUM = -2.082023 Ha +@@ ION_ION = -13.795761 Ha +@@ ELECTROSTATIC = -9.033261 Ha +@@ VXC = -9.384105 Ha +@@ EXC = -8.575385 Ha +@@ TOTAL ENERGY = -24.102325 Ha +@@ estimated error = 2.07e-03 Ha +Charge normalization constant -1.0: 8.881784e-16 Charge density mixing: Pulay - quench: [md: 8/20 scf: 3/20 step time: 0.75 scf time: 3.40 secs RMS[dV]: 1.31e-03 ] + quench: [md: 8/20 scf: 2/20 step time: 0.36 scf time: 1.43 secs RMS[dV]: 6.78e-03 ] -average potential = -1.15e-16 -Davidson converged in 2 steps +average potential = -4.39e-17 Davidson converged in 3 steps +Davidson converged in 4 steps +Davidson converged in 6 steps Davidson converged in 3 steps -Davidson converged in 2 steps +Davidson converged in 4 steps Davidson converged in 3 steps -Davidson converged in 2 steps -FERMI ENERGY = 4.74622522 eV -@@ EIGENVALUE SUM = -2.022253 Ha -@@ ION_ION = -13.989376 Ha -@@ ELECTROSTATIC = -8.896361 Ha -@@ VXC = -9.388052 Ha -@@ EXC = -8.578502 Ha -@@ TOTAL ENERGY = -24.098441 Ha -@@ estimated error = 6.44e-07 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 4.65418930 eV +@@ EIGENVALUE SUM = -2.081230 Ha +@@ ION_ION = -13.795761 Ha +@@ ELECTROSTATIC = -9.034137 Ha +@@ VXC = -9.384353 Ha +@@ EXC = -8.575606 Ha +@@ TOTAL ENERGY = -24.102382 Ha +@@ estimated error = 1.33e-05 Ha +Charge normalization constant -1.0: -6.661338e-16 Charge density mixing: Pulay - quench: [md: 8/20 scf: 4/20 step time: 0.80 scf time: 4.20 secs RMS[dV]: 1.57e-04 ] + quench: [md: 8/20 scf: 3/20 step time: 0.66 scf time: 2.09 secs RMS[dV]: 8.75e-04 ] -average potential = -2.67e-16 -Davidson converged in 2 steps +average potential = 0.00e+00 +Davidson converged in 1 steps +Davidson converged in 3 steps +Davidson converged in 1 steps +Davidson converged in 1 steps Davidson converged in 1 steps +Davidson converged in 3 steps + +FERMI ENERGY = 4.66677915 eV +@@ EIGENVALUE SUM = -2.070682 Ha +@@ ION_ION = -13.795761 Ha +@@ ELECTROSTATIC = -9.045089 Ha +@@ VXC = -9.387383 Ha +@@ EXC = -8.578233 Ha +@@ TOTAL ENERGY = -24.102382 Ha +@@ estimated error = 1.24e-05 Ha +Charge normalization constant -1.0: -1.776357e-15 +Charge density mixing: Pulay + quench: [md: 8/20 scf: 4/20 step time: 0.43 scf time: 2.52 secs RMS[dV]: 5.63e-04 ] + + +average potential = -2.74e-18 Davidson converged in 2 steps Davidson converged in 2 steps -Davidson converged in 1 steps Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 3 steps +Davidson converged in 3 steps -FERMI ENERGY = 4.74608505 eV -@@ EIGENVALUE SUM = -2.022155 Ha -@@ ION_ION = -13.989376 Ha -@@ ELECTROSTATIC = -8.896406 Ha -@@ VXC = -9.388126 Ha -@@ EXC = -8.578631 Ha -@@ TOTAL ENERGY = -24.098441 Ha -@@ estimated error = 2.92e-07 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 4.66637816 eV +@@ EIGENVALUE SUM = -2.070975 Ha +@@ ION_ION = -13.795761 Ha +@@ ELECTROSTATIC = -9.044780 Ha +@@ VXC = -9.387296 Ha +@@ EXC = -8.578168 Ha +@@ TOTAL ENERGY = -24.102388 Ha +@@ estimated error = 3.00e-07 Ha +Charge normalization constant -1.0: -1.332268e-15 Charge density mixing: Pulay KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 5 0] -12.7299 [2.000] -12.6593 [2.000] -0.9117 [2.000] -0.5442 [2.000] -0.5350 [2.000] -[kpt 0 5 1] -0.2433 [2.000] 0.5467 [2.000] 0.5530 [2.000] 11.1389 [0.000] 13.8436 [0.000] -[kpt 0 5 2] 13.9606 [0.000] 13.9911 [0.000] 15.0097 [0.000] 15.0452 [0.000] 16.6076 [0.000] -[kpt 0 5 3] 16.6364 [0.000] 20.8741 [0.000] 20.9698 [0.000] 21.7266 [0.000] 24.1800 [0.000] -[kpt 0 5 4] 26.9847 [0.000] 28.6761 [0.000] 29.5474 [0.000] 29.9791 [0.000] +[kpt 0 5 0] -12.8160 [2.000] -12.7500 [2.000] -0.9838 [2.000] -0.6206 [2.000] -0.6121 [2.000] +[kpt 0 5 1] -0.3448 [2.000] 0.4651 [2.000] 0.4709 [2.000] 11.0110 [0.000] 13.7697 [0.000] +[kpt 0 5 2] 13.8097 [0.000] 13.8802 [0.000] 14.9267 [0.000] 14.9635 [0.000] 16.5221 [0.000] +[kpt 0 5 3] 16.5490 [0.000] 20.8012 [0.000] 20.8921 [0.000] 21.4110 [0.000] 24.0064 [0.000] +[kpt 0 5 4] 26.8664 [0.000] 28.4020 [0.000] 29.4688 [0.000] 29.8915 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 5 0] -9.2196 [2.000] -9.1686 [2.000] -6.3705 [2.000] -6.3330 [2.000] -1.7624 [2.000] -[kpt 1 5 1] -1.7451 [2.000] 2.9439 [2.000] 3.3606 [2.000] 7.7858 [0.000] 8.0744 [0.000] -[kpt 1 5 2] 14.6468 [0.000] 14.7758 [0.000] 15.6509 [0.000] 17.3287 [0.000] 18.7118 [0.000] -[kpt 1 5 3] 19.4379 [0.000] 21.5478 [0.000] 22.4163 [0.000] 24.0799 [0.000] 24.6797 [0.000] -[kpt 1 5 4] 26.4149 [0.000] 27.1394 [0.000] 28.2038 [0.000] 28.4525 [0.000] +[kpt 1 5 0] -9.3055 [2.000] -9.2579 [2.000] -6.4465 [2.000] -6.4116 [2.000] -1.8412 [2.000] +[kpt 1 5 1] -1.8252 [2.000] 2.8695 [2.000] 3.2673 [2.000] 7.7149 [0.000] 7.9907 [0.000] +[kpt 1 5 2] 14.5675 [0.000] 14.6890 [0.000] 15.5390 [0.000] 17.2050 [0.000] 18.6226 [0.000] +[kpt 1 5 3] 19.3333 [0.000] 21.4132 [0.000] 22.2791 [0.000] 23.9605 [0.000] 24.5127 [0.000] +[kpt 1 5 4] 26.2114 [0.000] 27.0159 [0.000] 28.1052 [0.000] 28.2827 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 5 0] -11.2864 [2.000] -11.2233 [2.000] -3.3371 [2.000] -3.3122 [2.000] -0.9713 [2.000] -[kpt 2 5 1] -0.9569 [2.000] 0.7780 [2.000] 1.3820 [2.000] 10.7982 [0.000] 11.0161 [0.000] -[kpt 2 5 2] 12.9721 [0.000] 14.9778 [0.000] 15.1445 [0.000] 15.5988 [0.000] 18.8797 [0.000] -[kpt 2 5 3] 19.1507 [0.000] 21.3703 [0.000] 22.0336 [0.000] 23.4652 [0.000] 24.1490 [0.000] -[kpt 2 5 4] 25.0555 [0.000] 26.8808 [0.000] 28.1465 [0.000] 28.7964 [0.000] +[kpt 2 5 0] -11.3726 [2.000] -11.3137 [2.000] -3.4146 [2.000] -3.3916 [2.000] -1.0552 [2.000] +[kpt 2 5 1] -1.0420 [2.000] 0.7052 [2.000] 1.2821 [2.000] 10.7252 [0.000] 10.9315 [0.000] +[kpt 2 5 2] 12.8496 [0.000] 14.8955 [0.000] 15.0621 [0.000] 15.4373 [0.000] 18.8083 [0.000] +[kpt 2 5 3] 19.0707 [0.000] 21.2679 [0.000] 21.8345 [0.000] 23.3557 [0.000] 24.0371 [0.000] +[kpt 2 5 4] 24.8656 [0.000] 26.7649 [0.000] 27.9778 [0.000] 28.5432 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 5 0] -13.4627 [2.000] -13.3882 [2.000] -1.7892 [2.000] -1.0943 [2.000] 1.2865 [2.000] -[kpt 3 5 1] 1.2963 [2.000] 1.9573 [2.000] 1.9640 [2.000] 10.2127 [0.000] 13.1826 [0.000] -[kpt 3 5 2] 14.1799 [0.000] 14.2057 [0.000] 15.5991 [0.000] 15.6106 [0.000] 15.8643 [0.000] -[kpt 3 5 3] 15.9497 [0.000] 18.8970 [0.000] 18.9697 [0.000] 21.1043 [0.000] 25.5832 [0.000] -[kpt 3 5 4] 29.1542 [0.000] 29.3817 [0.000] 30.3538 [0.000] 31.1233 [0.000] +[kpt 3 5 0] -13.5487 [2.000] -13.4791 [2.000] -1.8610 [2.000] -1.1966 [2.000] 1.2008 [2.000] +[kpt 3 5 1] 1.2098 [2.000] 1.8810 [2.000] 1.8872 [2.000] 10.0824 [0.000] 12.9930 [0.000] +[kpt 3 5 2] 14.0986 [0.000] 14.1241 [0.000] 15.5244 [0.000] 15.5350 [0.000] 15.7864 [0.000] +[kpt 3 5 3] 15.8667 [0.000] 18.8180 [0.000] 18.8866 [0.000] 20.7691 [0.000] 25.2457 [0.000] +[kpt 3 5 4] 29.0792 [0.000] 29.2975 [0.000] 30.2342 [0.000] 31.0727 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 5 0] -7.6929 [2.000] -7.6687 [2.000] -6.7940 [2.000] -6.7827 [2.000] -4.0482 [2.000] -[kpt 4 5 1] -4.0247 [2.000] 4.5203 [2.000] 4.7461 [2.000] 6.6489 [0.000] 6.6679 [0.000] -[kpt 4 5 2] 16.4831 [0.000] 16.5052 [0.000] 17.6216 [0.000] 18.1233 [0.000] 18.1857 [0.000] -[kpt 4 5 3] 18.6026 [0.000] 20.6789 [0.000] 21.6087 [0.000] 23.2463 [0.000] 23.5858 [0.000] -[kpt 4 5 4] 25.0065 [0.000] 25.9351 [0.000] 26.2194 [0.000] 27.3747 [0.000] +[kpt 4 5 0] -7.7685 [2.000] -7.7461 [2.000] -6.8726 [2.000] -6.8621 [2.000] -4.1321 [2.000] +[kpt 4 5 1] -4.1103 [2.000] 4.4518 [2.000] 4.6664 [2.000] 6.5688 [0.000] 6.5860 [0.000] +[kpt 4 5 2] 16.4024 [0.000] 16.4325 [0.000] 17.5499 [0.000] 18.0300 [0.000] 18.1061 [0.000] +[kpt 4 5 3] 18.4990 [0.000] 20.5525 [0.000] 21.4798 [0.000] 23.0982 [0.000] 23.4659 [0.000] +[kpt 4 5 4] 24.8511 [0.000] 25.7914 [0.000] 26.0209 [0.000] 27.1584 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 5 0] -10.5775 [2.000] -10.5180 [2.000] -5.0095 [2.000] -4.9748 [2.000] -0.3671 [2.000] -[kpt 5 5 1] -0.3565 [2.000] 1.5462 [2.000] 2.0973 [2.000] 9.3556 [0.000] 9.6938 [0.000] -[kpt 5 5 2] 13.2800 [0.000] 13.3583 [0.000] 13.9875 [0.000] 16.4976 [0.000] 20.2962 [0.000] -[kpt 5 5 3] 21.4289 [0.000] 23.0843 [0.000] 23.3353 [0.000] 23.3455 [0.000] 23.5106 [0.000] -[kpt 5 5 4] 25.8267 [0.000] 26.7149 [0.000] 27.1786 [0.000] 28.7627 [0.000] +[kpt 5 5 0] -10.6639 [2.000] -10.6085 [2.000] -5.0959 [2.000] -5.0637 [2.000] -0.4433 [2.000] +[kpt 5 5 1] -0.4335 [2.000] 1.4722 [2.000] 1.9983 [2.000] 9.2800 [0.000] 9.6021 [0.000] +[kpt 5 5 2] 13.2051 [0.000] 13.2780 [0.000] 13.8694 [0.000] 16.3328 [0.000] 20.2078 [0.000] +[kpt 5 5 3] 21.3183 [0.000] 22.8580 [0.000] 23.2611 [0.000] 23.2708 [0.000] 23.3741 [0.000] +[kpt 5 5 4] 25.6215 [0.000] 26.5615 [0.000] 27.1287 [0.000] 28.6651 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 8/20 scf: 5/20 step time: 0.69 scf time: 4.89 secs RMS[dV]: 4.31e-04 ] + quench: [md: 8/20 scf: 5/20 step time: 0.54 scf time: 3.06 secs RMS[dV]: 1.12e-04 ] -average potential = 6.44e-17 -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 5 steps -Davidson converged in 3 steps +average potential = -1.34e-16 +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps -FERMI ENERGY = 4.74604287 eV -@@ EIGENVALUE SUM = -2.022199 Ha -@@ ION_ION = -13.989376 Ha -@@ ELECTROSTATIC = -8.896361 Ha -@@ VXC = -9.388111 Ha -@@ EXC = -8.578616 Ha -@@ TOTAL ENERGY = -24.098441 Ha -@@ estimated error = 1.91e-09 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 4.66681800 eV +@@ EIGENVALUE SUM = -2.070567 Ha +@@ ION_ION = -13.795761 Ha +@@ ELECTROSTATIC = -9.045178 Ha +@@ VXC = -9.387392 Ha +@@ EXC = -8.578274 Ha +@@ TOTAL ENERGY = -24.102389 Ha +@@ estimated error = 2.18e-07 Ha +Charge normalization constant -1.0: 8.881784e-16 Charge density mixing: Pulay - quench: [md: 8/20 scf: 6/20 step time: 1.01 scf time: 5.89 secs RMS[dV]: 1.57e-05 ] + quench: [md: 8/20 scf: 6/20 step time: 0.47 scf time: 3.53 secs RMS[dV]: 9.59e-05 ] -average potential = -1.88e-16 -Davidson converged in 2 steps +average potential = 4.93e-17 +Davidson converged in 1 steps +Davidson converged in 1 steps Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps + +FERMI ENERGY = 4.66725843 eV +@@ EIGENVALUE SUM = -2.070175 Ha +@@ ION_ION = -13.795761 Ha +@@ ELECTROSTATIC = -9.045567 Ha +@@ VXC = -9.387489 Ha +@@ EXC = -8.578375 Ha +@@ TOTAL ENERGY = -24.102389 Ha +@@ estimated error = 8.06e-08 Ha +Charge normalization constant -1.0: 1.776357e-15 +Charge density mixing: Pulay + quench: [md: 8/20 scf: 7/20 step time: 0.44 scf time: 3.97 secs RMS[dV]: 5.85e-05 ] + + +average potential = -8.22e-17 +Davidson converged in 2 steps +Davidson converged in 3 steps Davidson converged in 2 steps Davidson converged in 2 steps -Davidson converged in 1 steps +Davidson converged in 3 steps Davidson converged in 2 steps -FERMI ENERGY = 4.74600151 eV -@@ EIGENVALUE SUM = -2.022229 Ha -@@ ION_ION = -13.989376 Ha -@@ ELECTROSTATIC = -8.896328 Ha -@@ VXC = -9.388101 Ha -@@ EXC = -8.578609 Ha -@@ TOTAL ENERGY = -24.098441 Ha -@@ estimated error = 1.25e-09 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 4.66750134 eV +@@ EIGENVALUE SUM = -2.069962 Ha +@@ ION_ION = -13.795761 Ha +@@ ELECTROSTATIC = -9.045767 Ha +@@ VXC = -9.387530 Ha +@@ EXC = -8.578430 Ha +@@ TOTAL ENERGY = -24.102390 Ha +@@ estimated error = 2.01e-08 Ha +Charge normalization constant -1.0: 3.996803e-15 Charge density mixing: Pulay - quench: [md: 8/20 scf: 7/20 step time: 0.66 scf time: 6.55 secs RMS[dV]: 2.62e-05 ] + quench: [md: 8/20 scf: 8/20 step time: 0.54 scf time: 4.50 secs RMS[dV]: 4.47e-05 ] - Convergence criterion reached: Energy variation (1.61e-10) is lower than threshold (1.00e-09) + Convergence criterion reached: Energy variation (1.70e-10) is lower than threshold (1.00e-09) potential convergence has been achieved. stopping ... -[ 8 8 81 77 ] Quench.cpp: final total energy = -24.09844070 Ha +[ 8 9 92 56 ] Quench.cpp: final total energy = -24.10238995 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 8 0] -12.7300 [2.000] -12.6594 [2.000] -0.9118 [2.000] -0.5443 [2.000] -0.5351 [2.000] -[kpt 0 8 1] -0.2434 [2.000] 0.5465 [2.000] 0.5529 [2.000] 11.1388 [0.000] 13.8435 [0.000] -[kpt 0 8 2] 13.9605 [0.000] 13.9911 [0.000] 15.0096 [0.000] 15.0450 [0.000] 16.6075 [0.000] -[kpt 0 8 3] 16.6362 [0.000] 20.8740 [0.000] 20.9696 [0.000] 21.7266 [0.000] 24.1798 [0.000] -[kpt 0 8 4] 26.9836 [0.000] 28.6738 [0.000] 29.5472 [0.000] 29.9790 [0.000] +[kpt 0 9 0] -12.8143 [2.000] -12.7483 [2.000] -0.9830 [2.000] -0.6185 [2.000] -0.6100 [2.000] +[kpt 0 9 1] -0.3438 [2.000] 0.4674 [2.000] 0.4732 [2.000] 11.0100 [0.000] 13.7711 [0.000] +[kpt 0 9 2] 13.8090 [0.000] 13.8817 [0.000] 14.9284 [0.000] 14.9653 [0.000] 16.5242 [0.000] +[kpt 0 9 3] 16.5511 [0.000] 20.8032 [0.000] 20.8941 [0.000] 21.4110 [0.000] 24.0061 [0.000] +[kpt 0 9 4] 26.8647 [0.000] 28.4014 [0.000] 29.4685 [0.000] 29.8913 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 8 0] -9.2197 [2.000] -9.1687 [2.000] -6.3706 [2.000] -6.3332 [2.000] -1.7626 [2.000] -[kpt 1 8 1] -1.7452 [2.000] 2.9438 [2.000] 3.3605 [2.000] 7.7857 [0.000] 8.0743 [0.000] -[kpt 1 8 2] 14.6467 [0.000] 14.7757 [0.000] 15.6508 [0.000] 17.3286 [0.000] 18.7118 [0.000] -[kpt 1 8 3] 19.4378 [0.000] 21.5475 [0.000] 22.4160 [0.000] 24.0796 [0.000] 24.6792 [0.000] -[kpt 1 8 4] 26.4136 [0.000] 27.1388 [0.000] 28.2031 [0.000] 28.4522 [0.000] +[kpt 1 9 0] -9.3037 [2.000] -9.2562 [2.000] -6.4444 [2.000] -6.4096 [2.000] -1.8392 [2.000] +[kpt 1 9 1] -1.8232 [2.000] 2.8704 [2.000] 3.2684 [2.000] 7.7159 [0.000] 7.9918 [0.000] +[kpt 1 9 2] 14.5688 [0.000] 14.6903 [0.000] 15.5381 [0.000] 17.2044 [0.000] 18.6220 [0.000] +[kpt 1 9 3] 19.3326 [0.000] 21.4131 [0.000] 22.2801 [0.000] 23.9616 [0.000] 24.5133 [0.000] +[kpt 1 9 4] 26.2116 [0.000] 27.0160 [0.000] 28.1065 [0.000] 28.2819 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 8 0] -11.2865 [2.000] -11.2234 [2.000] -3.3373 [2.000] -3.3124 [2.000] -0.9714 [2.000] -[kpt 2 8 1] -0.9571 [2.000] 0.7779 [2.000] 1.3819 [2.000] 10.7981 [0.000] 11.0159 [0.000] -[kpt 2 8 2] 12.9720 [0.000] 14.9776 [0.000] 15.1444 [0.000] 15.5987 [0.000] 18.8796 [0.000] -[kpt 2 8 3] 19.1506 [0.000] 21.3702 [0.000] 22.0334 [0.000] 23.4650 [0.000] 24.1488 [0.000] -[kpt 2 8 4] 25.0550 [0.000] 26.8806 [0.000] 28.1450 [0.000] 28.7952 [0.000] +[kpt 2 9 0] -11.3709 [2.000] -11.3120 [2.000] -3.4124 [2.000] -3.3893 [2.000] -1.0532 [2.000] +[kpt 2 9 1] -1.0400 [2.000] 0.7060 [2.000] 1.2832 [2.000] 10.7265 [0.000] 10.9329 [0.000] +[kpt 2 9 2] 12.8487 [0.000] 14.8968 [0.000] 15.0635 [0.000] 15.4367 [0.000] 18.8100 [0.000] +[kpt 2 9 3] 19.0726 [0.000] 21.2674 [0.000] 21.8342 [0.000] 23.3570 [0.000] 24.0389 [0.000] +[kpt 2 9 4] 24.8661 [0.000] 26.7653 [0.000] 27.9774 [0.000] 28.5434 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 8 0] -13.4629 [2.000] -13.3883 [2.000] -1.7893 [2.000] -1.0944 [2.000] 1.2863 [2.000] -[kpt 3 8 1] 1.2961 [2.000] 1.9572 [2.000] 1.9639 [2.000] 10.2127 [0.000] 13.1825 [0.000] -[kpt 3 8 2] 14.1798 [0.000] 14.2056 [0.000] 15.5990 [0.000] 15.6104 [0.000] 15.8642 [0.000] -[kpt 3 8 3] 15.9496 [0.000] 18.8968 [0.000] 18.9695 [0.000] 21.1043 [0.000] 25.5821 [0.000] -[kpt 3 8 4] 29.1540 [0.000] 29.3815 [0.000] 30.3524 [0.000] 31.1232 [0.000] +[kpt 3 9 0] -13.5471 [2.000] -13.4774 [2.000] -1.8603 [2.000] -1.1956 [2.000] 1.2032 [2.000] +[kpt 3 9 1] 1.2122 [2.000] 1.8833 [2.000] 1.8894 [2.000] 10.0814 [0.000] 12.9923 [0.000] +[kpt 3 9 2] 14.1005 [0.000] 14.1260 [0.000] 15.5266 [0.000] 15.5372 [0.000] 15.7880 [0.000] +[kpt 3 9 3] 15.8683 [0.000] 18.8199 [0.000] 18.8885 [0.000] 20.7691 [0.000] 25.2456 [0.000] +[kpt 3 9 4] 29.0791 [0.000] 29.2974 [0.000] 30.2336 [0.000] 31.0725 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 8 0] -7.6930 [2.000] -7.6689 [2.000] -6.7942 [2.000] -6.7828 [2.000] -4.0483 [2.000] -[kpt 4 8 1] -4.0248 [2.000] 4.5202 [2.000] 4.7460 [2.000] 6.6488 [0.000] 6.6677 [0.000] -[kpt 4 8 2] 16.4830 [0.000] 16.5051 [0.000] 17.6215 [0.000] 18.1232 [0.000] 18.1855 [0.000] -[kpt 4 8 3] 18.6026 [0.000] 20.6787 [0.000] 21.6085 [0.000] 23.2461 [0.000] 23.5856 [0.000] -[kpt 4 8 4] 25.0062 [0.000] 25.9347 [0.000] 26.2183 [0.000] 27.3723 [0.000] +[kpt 4 9 0] -7.7667 [2.000] -7.7443 [2.000] -6.8706 [2.000] -6.8601 [2.000] -4.1302 [2.000] +[kpt 4 9 1] -4.1085 [2.000] 4.4529 [2.000] 4.6675 [2.000] 6.5700 [0.000] 6.5871 [0.000] +[kpt 4 9 2] 16.4017 [0.000] 16.4319 [0.000] 17.5508 [0.000] 18.0299 [0.000] 18.1076 [0.000] +[kpt 4 9 3] 18.4982 [0.000] 20.5534 [0.000] 21.4806 [0.000] 23.0985 [0.000] 23.4664 [0.000] +[kpt 4 9 4] 24.8510 [0.000] 25.7917 [0.000] 26.0201 [0.000] 27.1572 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 8 0] -10.5776 [2.000] -10.5182 [2.000] -5.0096 [2.000] -4.9749 [2.000] -0.3673 [2.000] -[kpt 5 8 1] -0.3567 [2.000] 1.5461 [2.000] 2.0973 [2.000] 9.3555 [0.000] 9.6936 [0.000] -[kpt 5 8 2] 13.2798 [0.000] 13.3582 [0.000] 13.9874 [0.000] 16.4975 [0.000] 20.2961 [0.000] -[kpt 5 8 3] 21.4288 [0.000] 23.0838 [0.000] 23.3352 [0.000] 23.3453 [0.000] 23.5103 [0.000] -[kpt 5 8 4] 25.8254 [0.000] 26.7138 [0.000] 27.1785 [0.000] 28.7620 [0.000] +[kpt 5 9 0] -10.6621 [2.000] -10.6067 [2.000] -5.0939 [2.000] -5.0617 [2.000] -0.4411 [2.000] +[kpt 5 9 1] -0.4313 [2.000] 1.4730 [2.000] 1.9994 [2.000] 9.2810 [0.000] 9.6033 [0.000] +[kpt 5 9 2] 13.2064 [0.000] 13.2793 [0.000] 13.8686 [0.000] 16.3321 [0.000] 20.2076 [0.000] +[kpt 5 9 3] 21.3179 [0.000] 22.8576 [0.000] 23.2635 [0.000] 23.2733 [0.000] 23.3751 [0.000] +[kpt 5 9 4] 25.6205 [0.000] 26.5618 [0.000] 27.1285 [0.000] 28.6646 [0.000] Total charge in supercell = 16.00000000 stress Kinetic term in unit of kbar - 11781.513622 0.000000 0.000000 - 0.000000 11781.513622 0.000000 - 0.000000 0.000000 13028.177612 + 11692.737200 0.000000 0.000000 + 0.000000 11692.737200 0.000000 + 0.000000 0.000000 12929.808444 stress Loc term in unit of kbar - -22968.532540 -0.000000 0.000000 - -0.000000 -22968.532540 -0.000000 - 0.000000 -0.000000 26490.204559 + -23167.986297 -0.003671 -0.000009 + -0.003671 -23167.979395 -0.000007 + -0.000009 -0.000007 26663.534692 stress Nonlocal term in unit of kbar - -1189.839240 -0.000000 -0.000000 - -0.000000 -1189.839240 -0.000000 - -0.000000 0.000000 -1005.610313 + -1180.713618 -0.000000 0.000000 + -0.000000 -1180.713618 0.000000 + -0.000000 -0.000000 -997.685867 stress Hartree term in unit of kbar - 8798.644855 0.000000 -0.000000 - 0.000000 8798.644855 -0.000000 - -0.000000 -0.000000 -7894.943436 + 8894.527197 0.001326 0.000003 + 0.001326 8894.524646 0.000003 + 0.000003 0.000003 -7997.669631 stress XC term in unit of kbar - -882.830840 0.000000 0.000000 - 0.000000 -882.830840 0.000000 - 0.000000 0.000000 -882.830840 + -875.791412 0.000000 0.000000 + 0.000000 -875.791412 0.000000 + 0.000000 0.000000 -875.791412 stress XC gradcorr in unit of kbar - -51.656609 -0.009580 -0.011047 - -0.009580 -51.689812 -0.019116 - -0.011047 -0.019116 -160.925867 + -51.262322 -0.009453 -0.010864 + -0.009453 -51.295370 -0.018801 + -0.010864 -0.018801 -159.939356 stress XC Nlcc in unit of kbar - -1776.535308 -0.008421 -0.008371 - -0.008421 -1776.559243 -0.014512 - -0.008371 -0.014512 -1734.852870 + -1763.194642 -0.006092 -0.008240 + -0.006092 -1763.215816 -0.014285 + -0.008240 -0.014285 -1721.807112 stress Ewald term in unit of kbar - 6288.568683 0.000000 -0.000000 - 0.000000 6288.568683 -0.000000 - -0.000000 -0.000000 -27833.916245 + 6451.211235 0.000000 -0.000000 + 0.000000 6451.211235 0.000000 + -0.000000 0.000000 -27835.325571 stress total in unit of kbar - -0.695946 -0.000000 0.000000 - -0.000000 -0.695946 0.000000 - 0.000000 0.000000 5.302601 - volume and energy per atom = 9.99393428 -163.93798394 eV + -0.497594 0.000000 -0.000000 + -0.000000 -0.497594 0.000000 + 0.000000 0.000000 5.124187 + volume and energy per atom = 10.06937275 -163.96485009 eV - Vdd took 0.000105 seconds + Vdd took 0.000079 seconds WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.9 Mb -WriteData: writing took 0.0 seconds, writing speed 70.831 Mbps +WriteData: total size of each of the 16 files = 2.9 Mb +WriteData: writing took 0.0 seconds, writing speed 68.855 Mbps WriteRestart: writing took 0.1 seconds @@ -4905,10 +5142,10 @@ WriteRestart: writing took 0.1 seconds Charge analysis using: Voronoi Deformation Density @ION Ion Species X Y Z Charge FX FY FZ Movable -@ION 1 C 0.3867642 0.6698952 3.1634215 -0.007 0.0000000 -0.0000000 0.0000000 1 1 1 -@ION 2 C 0.3867642 3.3494759 3.1634215 0.008 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 3 C 0.3867642 0.6698952 9.4902644 -0.006 -0.0000000 0.0000000 0.0000000 1 1 1 -@ION 4 C 2.7073492 2.0096856 9.4902644 0.005 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 1 C 0.3867642 0.6698952 3.1634215 -0.004 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 2 C 0.3867642 3.3494759 3.1634215 0.005 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 3 C 0.3867642 0.6698952 9.4902644 -0.007 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 4 C 2.7073492 2.0096856 9.4902644 0.006 0.0000000 0.0000000 0.0000000 1 1 1 mean FX = 0.00000000 Ha/a0 mean FY = 0.00000000 Ha/a0 @@ -4919,38 +5156,38 @@ WriteRestart: writing took 0.1 seconds max FZ = 0.00000000 Ha/a0 (ion 1) max F[x,y,z] = 0.00000000 Ha/a0 max |F| = 0.00000000 Ha/a0 (ion 1) -[ 8 8 81 77 ] write_force.cpp: tolerance = 0.00250000 Ha/a0 +[ 8 9 92 56 ] write_force.cpp: tolerance = 0.00250000 Ha/a0 cell forces (Ha/bohr) - -0.0001369 -0.0000000 0.0000000 - 0.0000684 -0.0001185 0.0000000 - 0.0000000 0.0000000 0.0003392 + -0.0000986 0.0000000 -0.0000000 + 0.0000493 -0.0000854 0.0000000 + 0.0000000 0.0000000 0.0003278 WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.9 Mb -WriteData: writing took 0.0 seconds, writing speed 70.798 Mbps +WriteData: total size of each of the 16 files = 2.9 Mb +WriteData: writing took 0.0 seconds, writing speed 69.435 Mbps WriteRestart: writing took 0.1 seconds spin flag =0 read_data: psi grid = 24 24 72 -read_data: pe grid = 3 2 2 -read_data: grid_size = 3456 +read_data: pe grid = 4 2 2 +read_data: grid_size = 2592 read_data: fine = 2 2 2 -read_data: fgrid_size = 27648 +read_data: fgrid_size = 20736 read_data: gamma = 0 read_data: nk = 6 read_data: ns = 24 relax: ---------- [rlx: 9/20] ---------- -bfgs: New volume = 281.402181 +bfgs: New volume = 283.531040 - lattice a0: 4.66163751 -0.00000000 0.00000000 - lattice a1: -2.33081876 4.03709651 0.00000000 - lattice a2: 0.00000000 0.00000000 14.95270713 + lattice a0: 4.66151379 0.00000000 0.00000000 + lattice a1: -2.33075689 4.03698936 0.00000000 + lattice a2: 0.00000000 0.00000000 15.06662686 bfgs: step accepted - bfgs: energy error = 2.885084e-03 - bfgs: gradient error = 1.010891e-18 - bfgs: cell grad error = 3.604635e-05 + bfgs: energy error = 5.123685e-04 + bfgs: gradient error = 0.000000e+00 + bfgs: cell grad error = 3.483352e-05 Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 3 steps @@ -4958,282 +5195,303 @@ Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 3 steps -FERMI ENERGY = 4.30900515 eV -@@ EIGENVALUE SUM = -2.268765 Ha -@@ ION_ION = -12.884951 Ha -@@ ELECTROSTATIC = -9.754581 Ha -@@ VXC = -9.386258 Ha -@@ EXC = -8.577484 Ha -@@ TOTAL ENERGY = -24.099522 Ha +FERMI ENERGY = 4.23696914 eV +@@ EIGENVALUE SUM = -2.317251 Ha +@@ ION_ION = -12.681712 Ha +@@ ELECTROSTATIC = -9.911564 Ha +@@ VXC = -9.386577 Ha +@@ EXC = -8.578047 Ha +@@ TOTAL ENERGY = -24.101998 Ha @@ estimated error = **************** -Charge normalization constant: 1.000000 +Charge normalization constant -1.0: -3.108624e-15 Charge density mixing: Pulay KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 0 0] -13.1403 [2.000] -13.0924 [2.000] -1.2568 [2.000] -0.9604 [2.000] -0.9546 [2.000] -[kpt 0 0 1] -0.7397 [2.000] 0.1283 [2.000] 0.1322 [2.000] 10.4941 [0.000] 13.0480 [0.000] -[kpt 0 0 2] 13.4530 [0.000] 13.5363 [0.000] 14.5806 [0.000] 14.6189 [0.000] 16.1953 [0.000] -[kpt 0 0 3] 16.2150 [0.000] 20.0522 [0.000] 20.4749 [0.000] 20.5505 [0.000] 23.1272 [0.000] -[kpt 0 0 4] 26.3514 [0.000] 27.3482 [0.000] 29.1114 [0.000] 29.4934 [0.000] +[kpt 0 0 0] -13.2291 [2.000] -13.1847 [2.000] -1.3298 [2.000] -1.0190 [2.000] -1.0138 [2.000] +[kpt 0 0 1] -0.8372 [2.000] 0.0222 [2.000] 0.0260 [2.000] 10.3772 [0.000] 12.8772 [0.000] +[kpt 0 0 2] 13.3810 [0.000] 13.4596 [0.000] 14.4880 [0.000] 14.5266 [0.000] 16.0993 [0.000] +[kpt 0 0 3] 16.1178 [0.000] 19.7579 [0.000] 20.4210 [0.000] 20.4924 [0.000] 22.8999 [0.000] +[kpt 0 0 4] 26.2429 [0.000] 27.1415 [0.000] 29.0351 [0.000] 29.4080 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 0 0] -9.6326 [2.000] -9.5984 [2.000] -6.7824 [2.000] -6.7577 [2.000] -2.1783 [2.000] -[kpt 1 0 1] -2.1673 [2.000] 2.5773 [2.000] 2.8950 [2.000] 7.4068 [0.000] 7.6304 [0.000] -[kpt 1 0 2] 14.2504 [0.000] 14.3422 [0.000] 15.0865 [0.000] 16.6734 [0.000] 18.2251 [0.000] -[kpt 1 0 3] 18.8691 [0.000] 20.8128 [0.000] 21.6852 [0.000] 23.3830 [0.000] 23.8406 [0.000] -[kpt 1 0 4] 25.3441 [0.000] 26.4545 [0.000] 27.5421 [0.000] 27.6653 [0.000] +[kpt 1 0 0] -9.7084 [2.000] -9.6765 [2.000] -6.9143 [2.000] -6.8910 [2.000] -2.2171 [2.000] +[kpt 1 0 1] -2.2069 [2.000] 2.5141 [2.000] 2.8183 [2.000] 7.3107 [0.000] 7.5262 [0.000] +[kpt 1 0 2] 14.2163 [0.000] 14.3024 [0.000] 14.9822 [0.000] 16.5481 [0.000] 18.1363 [0.000] +[kpt 1 0 3] 18.7783 [0.000] 20.6717 [0.000] 21.5160 [0.000] 23.2167 [0.000] 23.6693 [0.000] +[kpt 1 0 4] 25.1471 [0.000] 26.3213 [0.000] 27.4152 [0.000] 27.5567 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 0 0] -11.6977 [2.000] -11.6552 [2.000] -3.7518 [2.000] -3.7355 [2.000] -1.3894 [2.000] -[kpt 2 0 1] -1.3803 [2.000] 0.4276 [2.000] 0.8927 [2.000] 10.4162 [0.000] 10.5776 [0.000] -[kpt 2 0 2] 12.3556 [0.000] 14.4987 [0.000] 14.7060 [0.000] 14.8104 [0.000] 18.4863 [0.000] -[kpt 2 0 3] 18.7138 [0.000] 20.8061 [0.000] 20.9106 [0.000] 22.8944 [0.000] 23.5556 [0.000] -[kpt 2 0 4] 24.1658 [0.000] 26.2340 [0.000] 27.0728 [0.000] 27.7465 [0.000] +[kpt 2 0 0] -11.7855 [2.000] -11.7460 [2.000] -3.9123 [2.000] -3.8979 [2.000] -1.3919 [2.000] +[kpt 2 0 1] -1.3837 [2.000] 0.3610 [2.000] 0.8044 [2.000] 10.3179 [0.000] 10.4706 [0.000] +[kpt 2 0 2] 12.2478 [0.000] 14.4211 [0.000] 14.6601 [0.000] 14.7125 [0.000] 18.4398 [0.000] +[kpt 2 0 3] 18.6611 [0.000] 20.6603 [0.000] 20.7506 [0.000] 22.7590 [0.000] 23.3943 [0.000] +[kpt 2 0 4] 23.9779 [0.000] 26.0700 [0.000] 26.7823 [0.000] 27.6010 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 0 0] -13.8726 [2.000] -13.8220 [2.000] -2.1324 [2.000] -1.5938 [2.000] 0.8676 [2.000] -[kpt 3 0 1] 0.8737 [2.000] 1.5404 [2.000] 1.5444 [2.000] 9.5555 [0.000] 12.2026 [0.000] -[kpt 3 0 2] 13.7592 [0.000] 13.7823 [0.000] 15.1860 [0.000] 15.1934 [0.000] 15.4659 [0.000] -[kpt 3 0 3] 15.5263 [0.000] 18.4931 [0.000] 18.5464 [0.000] 19.3457 [0.000] 23.7600 [0.000] -[kpt 3 0 4] 28.7601 [0.000] 28.9410 [0.000] 29.8018 [0.000] 30.8355 [0.000] +[kpt 3 0 0] -13.9610 [2.000] -13.9140 [2.000] -2.2043 [2.000] -1.6910 [2.000] 0.7440 [2.000] +[kpt 3 0 1] 0.7494 [2.000] 1.4965 [2.000] 1.5000 [2.000] 9.4379 [0.000] 12.0290 [0.000] +[kpt 3 0 2] 13.6939 [0.000] 13.7162 [0.000] 15.0948 [0.000] 15.1017 [0.000] 15.3842 [0.000] +[kpt 3 0 3] 15.4407 [0.000] 18.4071 [0.000] 18.4572 [0.000] 19.0396 [0.000] 23.4188 [0.000] +[kpt 3 0 4] 28.6834 [0.000] 28.8576 [0.000] 29.6901 [0.000] 30.7925 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 0 0] -8.1063 [2.000] -8.0905 [2.000] -7.2110 [2.000] -7.2036 [2.000] -4.4651 [2.000] -[kpt 4 0 1] -4.4498 [2.000] 4.1402 [2.000] 4.3090 [2.000] 6.2391 [0.000] 6.2468 [0.000] -[kpt 4 0 2] 16.0510 [0.000] 16.1149 [0.000] 17.2106 [0.000] 17.6106 [0.000] 17.7188 [0.000] -[kpt 4 0 3] 18.0379 [0.000] 20.0006 [0.000] 20.9168 [0.000] 22.4666 [0.000] 22.9660 [0.000] -[kpt 4 0 4] 24.1857 [0.000] 25.1626 [0.000] 25.1795 [0.000] 26.2456 [0.000] +[kpt 4 0 0] -8.1649 [2.000] -8.1504 [2.000] -7.3379 [2.000] -7.3308 [2.000] -4.5271 [2.000] +[kpt 4 0 1] -4.5128 [2.000] 4.0769 [2.000] 4.2370 [2.000] 6.1472 [0.000] 6.1558 [0.000] +[kpt 4 0 2] 15.9764 [0.000] 16.0461 [0.000] 17.1485 [0.000] 17.5228 [0.000] 17.6527 [0.000] +[kpt 4 0 3] 17.9395 [0.000] 19.8702 [0.000] 20.7817 [0.000] 22.3199 [0.000] 22.8493 [0.000] +[kpt 4 0 4] 24.0345 [0.000] 24.9769 [0.000] 25.0329 [0.000] 26.0519 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 0 0] -10.9895 [2.000] -10.9494 [2.000] -5.4248 [2.000] -5.4022 [2.000] -0.7836 [2.000] -[kpt 5 0 1] -0.7771 [2.000] 1.1911 [2.000] 1.6143 [2.000] 8.9831 [0.000] 9.2404 [0.000] -[kpt 5 0 2] 12.8678 [0.000] 12.9268 [0.000] 13.3919 [0.000] 15.6434 [0.000] 19.8563 [0.000] -[kpt 5 0 3] 20.8455 [0.000] 21.8446 [0.000] 22.8056 [0.000] 22.9243 [0.000] 22.9322 [0.000] -[kpt 5 0 4] 24.7726 [0.000] 25.9417 [0.000] 26.8947 [0.000] 28.2297 [0.000] +[kpt 5 0 0] -11.0769 [2.000] -11.0398 [2.000] -5.5309 [2.000] -5.5099 [2.000] -0.8454 [2.000] +[kpt 5 0 1] -0.8394 [2.000] 1.1200 [2.000] 1.5231 [2.000] 8.8987 [0.000] 9.1433 [0.000] +[kpt 5 0 2] 12.8068 [0.000] 12.8649 [0.000] 13.2840 [0.000] 15.4889 [0.000] 19.7708 [0.000] +[kpt 5 0 3] 20.7338 [0.000] 21.6163 [0.000] 22.6518 [0.000] 22.8465 [0.000] 22.8600 [0.000] +[kpt 5 0 4] 24.5796 [0.000] 25.7717 [0.000] 26.8508 [0.000] 28.1428 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 9/20 scf: 0/20 step time: 0.89 scf time: 0.99 secs RMS[dV]: 6.82e-02 ] + quench: [md: 9/20 scf: 0/20 step time: 0.54 scf time: 0.60 secs RMS[dV]: 6.89e-02 ] average potential = 9.32e-17 +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps + +FERMI ENERGY = 4.23639051 eV +@@ EIGENVALUE SUM = -2.317035 Ha +@@ ION_ION = -12.681712 Ha +@@ ELECTROSTATIC = -9.911830 Ha +@@ VXC = -9.386330 Ha +@@ EXC = -8.577789 Ha +@@ TOTAL ENERGY = -24.102036 Ha +@@ estimated error = 2.45e-03 Ha +Charge normalization constant -1.0: -1.110223e-15 +Charge density mixing: Pulay + quench: [md: 9/20 scf: 1/20 step time: 0.38 scf time: 0.98 secs RMS[dV]: 6.81e-03 ] + + +average potential = -3.02e-17 +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps + +FERMI ENERGY = 4.23720516 eV +@@ EIGENVALUE SUM = -2.312134 Ha +@@ ION_ION = -12.681712 Ha +@@ ELECTROSTATIC = -9.917472 Ha +@@ VXC = -9.386464 Ha +@@ EXC = -8.577576 Ha +@@ TOTAL ENERGY = -24.102430 Ha +@@ estimated error = 1.99e-03 Ha +Charge normalization constant -1.0: -4.440892e-16 +Charge density mixing: Pulay + quench: [md: 9/20 scf: 2/20 step time: 0.36 scf time: 1.34 secs RMS[dV]: 6.28e-03 ] + + +average potential = -8.22e-18 +Davidson converged in 4 steps Davidson converged in 5 steps Davidson converged in 5 steps -Davidson converged in 6 steps -Davidson converged in 5 steps -Davidson converged in 6 steps -Davidson incomplete convergence steps = 8 +Davidson converged in 4 steps +Davidson converged in 5 steps +Davidson converged in 4 steps -FERMI ENERGY = 4.30868358 eV -@@ EIGENVALUE SUM = -2.268820 Ha -@@ ION_ION = -12.884951 Ha -@@ ELECTROSTATIC = -9.754655 Ha -@@ VXC = -9.386237 Ha -@@ EXC = -8.577426 Ha -@@ TOTAL ENERGY = -24.099615 Ha -@@ estimated error = 3.11e-06 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 4.23724200 eV +@@ EIGENVALUE SUM = -2.311923 Ha +@@ ION_ION = -12.681712 Ha +@@ ELECTROSTATIC = -9.917739 Ha +@@ VXC = -9.386520 Ha +@@ EXC = -8.577625 Ha +@@ TOTAL ENERGY = -24.102479 Ha +@@ estimated error = 1.73e-06 Ha +Charge normalization constant -1.0: 2.220446e-16 Charge density mixing: Pulay - quench: [md: 9/20 scf: 1/20 step time: 1.63 scf time: 2.61 secs RMS[dV]: 3.73e-04 ] + quench: [md: 9/20 scf: 3/20 step time: 0.77 scf time: 2.12 secs RMS[dV]: 2.26e-04 ] -average potential = 1.11e-16 +average potential = 1.18e-16 Davidson converged in 1 steps +Davidson converged in 6 steps Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -Davidson converged in 3 steps - -FERMI ENERGY = 4.30930159 eV -@@ EIGENVALUE SUM = -2.268405 Ha -@@ ION_ION = -12.884951 Ha -@@ ELECTROSTATIC = -9.755095 Ha -@@ VXC = -9.386346 Ha -@@ EXC = -8.577511 Ha -@@ TOTAL ENERGY = -24.099615 Ha -@@ estimated error = 1.34e-06 Ha -Charge normalization constant: 1.000000 -Charge density mixing: Pulay - quench: [md: 9/20 scf: 2/20 step time: 0.59 scf time: 3.21 secs RMS[dV]: 3.76e-04 ] - - -average potential = -2.48e-16 -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -FERMI ENERGY = 4.31412962 eV -@@ EIGENVALUE SUM = -2.265167 Ha -@@ ION_ION = -12.884951 Ha -@@ ELECTROSTATIC = -9.758527 Ha -@@ VXC = -9.387198 Ha -@@ EXC = -8.578170 Ha -@@ TOTAL ENERGY = -24.099616 Ha -@@ estimated error = 1.07e-06 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 4.23730488 eV +@@ EIGENVALUE SUM = -2.311869 Ha +@@ ION_ION = -12.681712 Ha +@@ ELECTROSTATIC = -9.917791 Ha +@@ VXC = -9.386533 Ha +@@ EXC = -8.577640 Ha +@@ TOTAL ENERGY = -24.102479 Ha +@@ estimated error = 8.25e-07 Ha +Charge normalization constant -1.0: -2.664535e-15 Charge density mixing: Pulay - quench: [md: 9/20 scf: 3/20 step time: 0.70 scf time: 3.91 secs RMS[dV]: 1.38e-03 ] + quench: [md: 9/20 scf: 4/20 step time: 0.39 scf time: 2.51 secs RMS[dV]: 1.78e-04 ] -average potential = -3.56e-17 -Davidson converged in 2 steps +average potential = -5.76e-17 Davidson converged in 1 steps -Davidson converged in 2 steps -Davidson converged in 2 steps Davidson converged in 1 steps Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson incomplete convergence steps = 8 -FERMI ENERGY = 4.31448288 eV -@@ EIGENVALUE SUM = -2.264951 Ha -@@ ION_ION = -12.884951 Ha -@@ ELECTROSTATIC = -9.758759 Ha -@@ VXC = -9.387244 Ha -@@ EXC = -8.578198 Ha -@@ TOTAL ENERGY = -24.099616 Ha -@@ estimated error = 9.06e-08 Ha -Charge normalization constant: 1.000000 -Charge density mixing: Pulay - quench: [md: 9/20 scf: 4/20 step time: 0.67 scf time: 4.58 secs RMS[dV]: 2.48e-04 ] - - -average potential = 1.38e-16 -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 3 steps -Davidson converged in 2 steps - -FERMI ENERGY = 4.31462540 eV -@@ EIGENVALUE SUM = -2.264867 Ha -@@ ION_ION = -12.884951 Ha -@@ ELECTROSTATIC = -9.758850 Ha -@@ VXC = -9.387263 Ha -@@ EXC = -8.578212 Ha -@@ TOTAL ENERGY = -24.099616 Ha -@@ estimated error = 8.47e-09 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 4.23925343 eV +@@ EIGENVALUE SUM = -2.310204 Ha +@@ ION_ION = -12.681712 Ha +@@ ELECTROSTATIC = -9.919411 Ha +@@ VXC = -9.386928 Ha +@@ EXC = -8.578084 Ha +@@ TOTAL ENERGY = -24.102483 Ha +@@ estimated error = 7.87e-07 Ha +Charge normalization constant -1.0: 5.329071e-15 Charge density mixing: Pulay KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 5 0] -13.1335 [2.000] -13.0856 [2.000] -1.2515 [2.000] -0.9533 [2.000] -0.9475 [2.000] -[kpt 0 5 1] -0.7343 [2.000] 0.1354 [2.000] 0.1394 [2.000] 10.5000 [0.000] 13.0547 [0.000] -[kpt 0 5 2] 13.4538 [0.000] 13.5375 [0.000] 14.5865 [0.000] 14.6248 [0.000] 16.2007 [0.000] -[kpt 0 5 3] 16.2205 [0.000] 20.0548 [0.000] 20.4798 [0.000] 20.5557 [0.000] 23.1267 [0.000] -[kpt 0 5 4] 26.3437 [0.000] 27.3276 [0.000] 29.1150 [0.000] 29.4957 [0.000] +[kpt 0 5 0] -13.2130 [2.000] -13.1685 [2.000] -1.3197 [2.000] -1.0252 [2.000] -1.0199 [2.000] +[kpt 0 5 1] -0.8265 [2.000] 0.0596 [2.000] 0.0633 [2.000] 10.3843 [0.000] 12.8881 [0.000] +[kpt 0 5 2] 13.3839 [0.000] 13.4626 [0.000] 14.5109 [0.000] 14.5492 [0.000] 16.1226 [0.000] +[kpt 0 5 3] 16.1410 [0.000] 19.7619 [0.000] 20.4113 [0.000] 20.4833 [0.000] 22.9109 [0.000] +[kpt 0 5 4] 26.2367 [0.000] 27.1210 [0.000] 29.0418 [0.000] 29.4128 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 5 0] -9.6256 [2.000] -9.5915 [2.000] -6.7755 [2.000] -6.7507 [2.000] -2.1713 [2.000] -[kpt 1 5 1] -2.1602 [2.000] 2.5830 [2.000] 2.9008 [2.000] 7.4087 [0.000] 7.6308 [0.000] -[kpt 1 5 2] 14.2547 [0.000] 14.3466 [0.000] 15.0920 [0.000] 16.6789 [0.000] 18.2297 [0.000] -[kpt 1 5 3] 18.8725 [0.000] 20.8091 [0.000] 21.6860 [0.000] 23.3805 [0.000] 23.8414 [0.000] -[kpt 1 5 4] 25.3249 [0.000] 26.4353 [0.000] 27.5202 [0.000] 27.6528 [0.000] +[kpt 1 5 0] -9.7049 [2.000] -9.6732 [2.000] -6.8475 [2.000] -6.8245 [2.000] -2.2451 [2.000] +[kpt 1 5 1] -2.2349 [2.000] 2.5126 [2.000] 2.8151 [2.000] 7.3410 [0.000] 7.5526 [0.000] +[kpt 1 5 2] 14.1810 [0.000] 14.2672 [0.000] 14.9900 [0.000] 16.5608 [0.000] 18.1477 [0.000] +[kpt 1 5 3] 18.7753 [0.000] 20.6758 [0.000] 21.5537 [0.000] 23.2373 [0.000] 23.7103 [0.000] +[kpt 1 5 4] 25.1363 [0.000] 26.3085 [0.000] 27.3630 [0.000] 27.5651 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 5 0] -11.6910 [2.000] -11.6485 [2.000] -3.7448 [2.000] -3.7286 [2.000] -1.3824 [2.000] -[kpt 2 5 1] -1.3732 [2.000] 0.4332 [2.000] 0.8984 [2.000] 10.4180 [0.000] 10.5788 [0.000] -[kpt 2 5 2] 12.3613 [0.000] 14.5042 [0.000] 14.7112 [0.000] 14.8165 [0.000] 18.4918 [0.000] -[kpt 2 5 3] 18.7193 [0.000] 20.8081 [0.000] 20.9104 [0.000] 22.8979 [0.000] 23.5572 [0.000] -[kpt 2 5 4] 24.1644 [0.000] 26.2370 [0.000] 27.0261 [0.000] 27.7313 [0.000] +[kpt 2 5 0] -11.7706 [2.000] -11.7310 [2.000] -3.8177 [2.000] -3.8028 [2.000] -1.4599 [2.000] +[kpt 2 5 1] -1.4515 [2.000] 0.3643 [2.000] 0.8075 [2.000] 10.3486 [0.000] 10.5004 [0.000] +[kpt 2 5 2] 12.2502 [0.000] 14.3962 [0.000] 14.6327 [0.000] 14.7018 [0.000] 18.4242 [0.000] +[kpt 2 5 3] 18.6446 [0.000] 20.6546 [0.000] 20.7374 [0.000] 22.7979 [0.000] 23.4468 [0.000] +[kpt 2 5 4] 24.0317 [0.000] 26.1158 [0.000] 26.7935 [0.000] 27.5975 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 5 0] -13.8658 [2.000] -13.8152 [2.000] -2.1271 [2.000] -1.5884 [2.000] 0.8748 [2.000] -[kpt 3 5 1] 0.8809 [2.000] 1.5476 [2.000] 1.5517 [2.000] 9.5614 [0.000] 12.2094 [0.000] -[kpt 3 5 2] 13.7654 [0.000] 13.7885 [0.000] 15.1920 [0.000] 15.1994 [0.000] 15.4673 [0.000] -[kpt 3 5 3] 15.5274 [0.000] 18.4976 [0.000] 18.5513 [0.000] 19.3484 [0.000] 23.7414 [0.000] -[kpt 3 5 4] 28.7643 [0.000] 28.9446 [0.000] 29.7832 [0.000] 30.8350 [0.000] +[kpt 3 5 0] -13.9454 [2.000] -13.8982 [2.000] -2.1951 [2.000] -1.6813 [2.000] 0.7962 [2.000] +[kpt 3 5 1] 0.8018 [2.000] 1.4758 [2.000] 1.4795 [2.000] 9.4436 [0.000] 12.0370 [0.000] +[kpt 3 5 2] 13.6905 [0.000] 13.7131 [0.000] 15.1215 [0.000] 15.1284 [0.000] 15.3945 [0.000] +[kpt 3 5 3] 15.4508 [0.000] 18.4236 [0.000] 18.4753 [0.000] 19.0432 [0.000] 23.4088 [0.000] +[kpt 3 5 4] 28.6942 [0.000] 28.8676 [0.000] 29.6851 [0.000] 30.7851 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 5 0] -8.0994 [2.000] -8.0835 [2.000] -7.2042 [2.000] -7.1966 [2.000] -4.4581 [2.000] -[kpt 4 5 1] -4.4427 [2.000] 4.1457 [2.000] 4.3146 [2.000] 6.2404 [0.000] 6.2486 [0.000] -[kpt 4 5 2] 16.0555 [0.000] 16.1196 [0.000] 17.2137 [0.000] 17.6148 [0.000] 17.7212 [0.000] -[kpt 4 5 3] 18.0437 [0.000] 20.0032 [0.000] 20.9202 [0.000] 22.4676 [0.000] 22.9691 [0.000] -[kpt 4 5 4] 24.1868 [0.000] 25.1573 [0.000] 25.1756 [0.000] 26.2408 [0.000] +[kpt 4 5 0] -8.1711 [2.000] -8.1564 [2.000] -7.2781 [2.000] -7.2710 [2.000] -4.5359 [2.000] +[kpt 4 5 1] -4.5217 [2.000] 4.0793 [2.000] 4.2393 [2.000] 6.1653 [0.000] 6.1725 [0.000] +[kpt 4 5 2] 15.9797 [0.000] 16.0506 [0.000] 17.1446 [0.000] 17.5301 [0.000] 17.6447 [0.000] +[kpt 4 5 3] 17.9485 [0.000] 19.8825 [0.000] 20.7949 [0.000] 22.3326 [0.000] 22.8585 [0.000] +[kpt 4 5 4] 24.0434 [0.000] 24.9766 [0.000] 25.0373 [0.000] 26.0462 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 5 0] -10.9826 [2.000] -10.9426 [2.000] -5.4179 [2.000] -5.3951 [2.000] -0.7765 [2.000] -[kpt 5 5 1] -0.7699 [2.000] 1.1967 [2.000] 1.6200 [2.000] 8.9855 [0.000] 9.2412 [0.000] -[kpt 5 5 2] 12.8725 [0.000] 12.9316 [0.000] 13.3975 [0.000] 15.6495 [0.000] 19.8609 [0.000] -[kpt 5 5 3] 20.8474 [0.000] 21.8390 [0.000] 22.8038 [0.000] 22.9291 [0.000] 22.9371 [0.000] -[kpt 5 5 4] 24.7626 [0.000] 25.9110 [0.000] 26.8941 [0.000] 27.5467 [0.000] +[kpt 5 5 0] -11.0623 [2.000] -11.0252 [2.000] -5.4975 [2.000] -5.4764 [2.000] -0.8483 [2.000] +[kpt 5 5 1] -0.8423 [2.000] 1.1268 [2.000] 1.5299 [2.000] 8.9144 [0.000] 9.1572 [0.000] +[kpt 5 5 2] 12.7987 [0.000] 12.8579 [0.000] 13.2922 [0.000] 15.4983 [0.000] 19.7802 [0.000] +[kpt 5 5 3] 20.7374 [0.000] 21.6121 [0.000] 22.6749 [0.000] 22.8596 [0.000] 22.8672 [0.000] +[kpt 5 5 4] 24.5805 [0.000] 25.7630 [0.000] 26.8448 [0.000] 27.3566 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 9/20 scf: 5/20 step time: 0.79 scf time: 5.37 secs RMS[dV]: 7.29e-05 ] + quench: [md: 9/20 scf: 5/20 step time: 0.43 scf time: 2.94 secs RMS[dV]: 2.29e-04 ] -average potential = 2.36e-16 -Davidson converged in 2 steps -Davidson converged in 2 steps +average potential = 1.10e-16 +Davidson converged in 1 steps Davidson converged in 2 steps +Davidson converged in 1 steps +Davidson converged in 1 steps +Davidson converged in 3 steps +Davidson converged in 7 steps + +FERMI ENERGY = 4.23947231 eV +@@ EIGENVALUE SUM = -2.310031 Ha +@@ ION_ION = -12.681712 Ha +@@ ELECTROSTATIC = -9.919559 Ha +@@ VXC = -9.386953 Ha +@@ EXC = -8.578134 Ha +@@ TOTAL ENERGY = -24.102484 Ha +@@ estimated error = 6.95e-08 Ha +Charge normalization constant -1.0: 3.330669e-15 +Charge density mixing: Pulay + quench: [md: 9/20 scf: 6/20 step time: 0.54 scf time: 3.48 secs RMS[dV]: 6.45e-05 ] + + +average potential = 7.68e-17 +Davidson converged in 3 steps +Davidson converged in 3 steps +Davidson converged in 3 steps Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 2 steps -FERMI ENERGY = 4.31399642 eV -@@ EIGENVALUE SUM = -2.265402 Ha -@@ ION_ION = -12.884951 Ha -@@ ELECTROSTATIC = -9.758291 Ha -@@ VXC = -9.387098 Ha -@@ EXC = -8.578070 Ha -@@ TOTAL ENERGY = -24.099616 Ha -@@ estimated error = 7.84e-09 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 4.23965161 eV +@@ EIGENVALUE SUM = -2.309884 Ha +@@ ION_ION = -12.681712 Ha +@@ ELECTROSTATIC = -9.919684 Ha +@@ VXC = -9.386973 Ha +@@ EXC = -8.578178 Ha +@@ TOTAL ENERGY = -24.102485 Ha +@@ estimated error = 1.45e-08 Ha +Charge normalization constant -1.0: -6.661338e-16 Charge density mixing: Pulay - quench: [md: 9/20 scf: 6/20 step time: 0.80 scf time: 6.16 secs RMS[dV]: 1.15e-04 ] + quench: [md: 9/20 scf: 7/20 step time: 0.56 scf time: 4.04 secs RMS[dV]: 5.12e-05 ] -average potential = -1.97e-16 +average potential = -1.23e-16 Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps @@ -5241,144 +5499,144 @@ Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -FERMI ENERGY = 4.31432446 eV -@@ EIGENVALUE SUM = -2.265121 Ha -@@ ION_ION = -12.884951 Ha -@@ ELECTROSTATIC = -9.758584 Ha -@@ VXC = -9.387185 Ha -@@ EXC = -8.578145 Ha -@@ TOTAL ENERGY = -24.099616 Ha -@@ estimated error = 9.33e-09 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 4.23931291 eV +@@ EIGENVALUE SUM = -2.310154 Ha +@@ ION_ION = -12.681712 Ha +@@ ELECTROSTATIC = -9.919402 Ha +@@ VXC = -9.386891 Ha +@@ EXC = -8.578108 Ha +@@ TOTAL ENERGY = -24.102485 Ha +@@ estimated error = 8.86e-09 Ha +Charge normalization constant -1.0: 1.554312e-15 Charge density mixing: Pulay - quench: [md: 9/20 scf: 7/20 step time: 0.62 scf time: 6.78 secs RMS[dV]: 6.00e-05 ] + quench: [md: 9/20 scf: 8/20 step time: 0.37 scf time: 4.41 secs RMS[dV]: 1.73e-05 ] - Convergence criterion reached: Energy variation (3.43e-11) is lower than threshold (1.00e-09) + Convergence criterion reached: Energy variation (6.27e-10) is lower than threshold (1.00e-09) potential convergence has been achieved. stopping ... -[ 9 8 89 85 ] Quench.cpp: final total energy = -24.09961557 Ha +[ 9 9 101 61 ] Quench.cpp: final total energy = -24.10248502 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 8 0] -13.1339 [2.000] -13.0861 [2.000] -1.2517 [2.000] -0.9538 [2.000] -0.9480 [2.000] -[kpt 0 8 1] -0.7346 [2.000] 0.1349 [2.000] 0.1389 [2.000] 10.5003 [0.000] 13.0550 [0.000] -[kpt 0 8 2] 13.4534 [0.000] 13.5372 [0.000] 14.5860 [0.000] 14.6244 [0.000] 16.2002 [0.000] -[kpt 0 8 3] 16.2200 [0.000] 20.0547 [0.000] 20.4793 [0.000] 20.5552 [0.000] 23.1266 [0.000] -[kpt 0 8 4] 26.3435 [0.000] 27.3274 [0.000] 29.1150 [0.000] 29.4956 [0.000] +[kpt 0 9 0] -13.2130 [2.000] -13.1684 [2.000] -1.3197 [2.000] -1.0252 [2.000] -1.0198 [2.000] +[kpt 0 9 1] -0.8265 [2.000] 0.0599 [2.000] 0.0635 [2.000] 10.3845 [0.000] 12.8884 [0.000] +[kpt 0 9 2] 13.3840 [0.000] 13.4627 [0.000] 14.5110 [0.000] 14.5493 [0.000] 16.1229 [0.000] +[kpt 0 9 3] 16.1413 [0.000] 19.7617 [0.000] 20.4114 [0.000] 20.4835 [0.000] 22.9106 [0.000] +[kpt 0 9 4] 26.2349 [0.000] 27.1196 [0.000] 29.0416 [0.000] 29.4124 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 8 0] -9.6261 [2.000] -9.5920 [2.000] -6.7760 [2.000] -6.7512 [2.000] -2.1718 [2.000] -[kpt 1 8 1] -2.1608 [2.000] 2.5827 [2.000] 2.9005 [2.000] 7.4084 [0.000] 7.6305 [0.000] -[kpt 1 8 2] 14.2543 [0.000] 14.3462 [0.000] 15.0923 [0.000] 16.6791 [0.000] 18.2299 [0.000] -[kpt 1 8 3] 18.8726 [0.000] 20.8089 [0.000] 21.6857 [0.000] 23.3803 [0.000] 23.8411 [0.000] -[kpt 1 8 4] 25.3246 [0.000] 26.4348 [0.000] 27.5196 [0.000] 27.6518 [0.000] +[kpt 1 9 0] -9.7048 [2.000] -9.6732 [2.000] -6.8472 [2.000] -6.8242 [2.000] -2.2451 [2.000] +[kpt 1 9 1] -2.2349 [2.000] 2.5126 [2.000] 2.8152 [2.000] 7.3410 [0.000] 7.5527 [0.000] +[kpt 1 9 2] 14.1808 [0.000] 14.2670 [0.000] 14.9901 [0.000] 16.5610 [0.000] 18.1478 [0.000] +[kpt 1 9 3] 18.7751 [0.000] 20.6752 [0.000] 21.5534 [0.000] 23.2371 [0.000] 23.7105 [0.000] +[kpt 1 9 4] 25.1343 [0.000] 26.3063 [0.000] 27.3605 [0.000] 27.5622 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 8 0] -11.6915 [2.000] -11.6489 [2.000] -3.7453 [2.000] -3.7291 [2.000] -1.3829 [2.000] -[kpt 2 8 1] -1.3738 [2.000] 0.4330 [2.000] 0.8981 [2.000] 10.4177 [0.000] 10.5785 [0.000] -[kpt 2 8 2] 12.3616 [0.000] 14.5041 [0.000] 14.7108 [0.000] 14.8165 [0.000] 18.4913 [0.000] -[kpt 2 8 3] 18.7189 [0.000] 20.8081 [0.000] 20.9103 [0.000] 22.8977 [0.000] 23.5568 [0.000] -[kpt 2 8 4] 24.1641 [0.000] 26.2368 [0.000] 27.0261 [0.000] 27.7312 [0.000] +[kpt 2 9 0] -11.7705 [2.000] -11.7310 [2.000] -3.8174 [2.000] -3.8024 [2.000] -1.4599 [2.000] +[kpt 2 9 1] -1.4516 [2.000] 0.3643 [2.000] 0.8075 [2.000] 10.3487 [0.000] 10.5005 [0.000] +[kpt 2 9 2] 12.2504 [0.000] 14.3962 [0.000] 14.6326 [0.000] 14.7018 [0.000] 18.4243 [0.000] +[kpt 2 9 3] 18.6447 [0.000] 20.6543 [0.000] 20.7370 [0.000] 22.7981 [0.000] 23.4467 [0.000] +[kpt 2 9 4] 24.0315 [0.000] 26.1160 [0.000] 26.7912 [0.000] 27.5952 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 8 0] -13.8663 [2.000] -13.8156 [2.000] -2.1273 [2.000] -1.5887 [2.000] 0.8742 [2.000] -[kpt 3 8 1] 0.8804 [2.000] 1.5470 [2.000] 1.5511 [2.000] 9.5618 [0.000] 12.2097 [0.000] -[kpt 3 8 2] 13.7649 [0.000] 13.7880 [0.000] 15.1915 [0.000] 15.1989 [0.000] 15.4670 [0.000] -[kpt 3 8 3] 15.5270 [0.000] 18.4971 [0.000] 18.5509 [0.000] 19.3483 [0.000] 23.7413 [0.000] -[kpt 3 8 4] 28.7640 [0.000] 28.9443 [0.000] 29.7831 [0.000] 30.8348 [0.000] +[kpt 3 9 0] -13.9453 [2.000] -13.8982 [2.000] -2.1952 [2.000] -1.6813 [2.000] 0.7964 [2.000] +[kpt 3 9 1] 0.8020 [2.000] 1.4759 [2.000] 1.4796 [2.000] 9.4438 [0.000] 12.0372 [0.000] +[kpt 3 9 2] 13.6906 [0.000] 13.7132 [0.000] 15.1218 [0.000] 15.1287 [0.000] 15.3946 [0.000] +[kpt 3 9 3] 15.4510 [0.000] 18.4238 [0.000] 18.4755 [0.000] 19.0431 [0.000] 23.4075 [0.000] +[kpt 3 9 4] 28.6934 [0.000] 28.8666 [0.000] 29.6833 [0.000] 30.7848 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 8 0] -8.0999 [2.000] -8.0840 [2.000] -7.2047 [2.000] -7.1970 [2.000] -4.4586 [2.000] -[kpt 4 8 1] -4.4432 [2.000] 4.1454 [2.000] 4.3143 [2.000] 6.2401 [0.000] 6.2483 [0.000] -[kpt 4 8 2] 16.0556 [0.000] 16.1197 [0.000] 17.2135 [0.000] 17.6148 [0.000] 17.7208 [0.000] -[kpt 4 8 3] 18.0439 [0.000] 20.0030 [0.000] 20.9200 [0.000] 22.4675 [0.000] 22.9690 [0.000] -[kpt 4 8 4] 24.1867 [0.000] 25.1572 [0.000] 25.1749 [0.000] 26.2405 [0.000] +[kpt 4 9 0] -8.1711 [2.000] -8.1563 [2.000] -7.2778 [2.000] -7.2707 [2.000] -4.5358 [2.000] +[kpt 4 9 1] -4.5217 [2.000] 4.0793 [2.000] 4.2393 [2.000] 6.1654 [0.000] 6.1725 [0.000] +[kpt 4 9 2] 15.9796 [0.000] 16.0505 [0.000] 17.1446 [0.000] 17.5301 [0.000] 17.6447 [0.000] +[kpt 4 9 3] 17.9485 [0.000] 19.8825 [0.000] 20.7948 [0.000] 22.3325 [0.000] 22.8586 [0.000] +[kpt 4 9 4] 24.0432 [0.000] 24.9754 [0.000] 25.0360 [0.000] 26.0450 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 8 0] -10.9830 [2.000] -10.9431 [2.000] -5.4184 [2.000] -5.3956 [2.000] -0.7770 [2.000] -[kpt 5 8 1] -0.7705 [2.000] 1.1965 [2.000] 1.6197 [2.000] 8.9853 [0.000] 9.2409 [0.000] -[kpt 5 8 2] 12.8722 [0.000] 12.9312 [0.000] 13.3977 [0.000] 15.6498 [0.000] 19.8611 [0.000] -[kpt 5 8 3] 20.8474 [0.000] 21.8389 [0.000] 22.8034 [0.000] 22.9285 [0.000] 22.9365 [0.000] -[kpt 5 8 4] 24.7624 [0.000] 25.9108 [0.000] 26.8940 [0.000] 27.5459 [0.000] +[kpt 5 9 0] -11.0622 [2.000] -11.0251 [2.000] -5.4973 [2.000] -5.4762 [2.000] -0.8482 [2.000] +[kpt 5 9 1] -0.8422 [2.000] 1.1268 [2.000] 1.5299 [2.000] 8.9144 [0.000] 9.1573 [0.000] +[kpt 5 9 2] 12.7986 [0.000] 12.8578 [0.000] 13.2924 [0.000] 15.4985 [0.000] 19.7803 [0.000] +[kpt 5 9 3] 20.7374 [0.000] 21.6115 [0.000] 22.6746 [0.000] 22.8599 [0.000] 22.8675 [0.000] +[kpt 5 9 4] 24.5790 [0.000] 25.7632 [0.000] 26.8445 [0.000] 27.3182 [0.000] Total charge in supercell = 16.00000000 stress Kinetic term in unit of kbar - 11294.820130 0.000000 -0.000000 - 0.000000 11294.820130 -0.000000 - -0.000000 -0.000000 12488.192132 + 11209.838052 0.000000 0.000000 + 0.000000 11209.838052 0.000000 + 0.000000 0.000000 12393.997114 stress Loc term in unit of kbar - -24074.979052 -0.000000 0.000000 - -0.000000 -24074.979052 -0.000000 - 0.000000 -0.000000 27451.152399 + -24272.379955 0.058656 -0.000017 + 0.058656 -24272.530750 0.000038 + -0.000017 0.000038 27623.791095 stress Nonlocal term in unit of kbar - -1140.974218 0.000000 -0.000000 - 0.000000 -1140.974218 -0.000000 - -0.000000 -0.000000 -964.089223 + -1132.295490 0.000000 -0.000000 + 0.000000 -1132.295490 -0.000000 + -0.000000 -0.000000 -956.586245 stress Hartree term in unit of kbar - 9336.113515 0.000000 -0.000000 - 0.000000 9336.113515 -0.000000 - -0.000000 0.000000 -8469.479553 + 9432.934006 -0.007984 -0.000007 + -0.007984 9432.949175 -0.000007 + -0.000007 -0.000007 -8572.882602 stress XC term in unit of kbar - -845.863590 0.000000 0.000000 - 0.000000 -845.863590 0.000000 - 0.000000 0.000000 -845.863590 + -839.241266 0.000000 0.000000 + 0.000000 -839.241266 0.000000 + 0.000000 0.000000 -839.241266 stress XC gradcorr in unit of kbar - -49.527374 -0.009178 -0.010070 - -0.009178 -49.559186 -0.017427 - -0.010070 -0.017427 -155.300815 + -49.149419 -0.009711 -0.009908 + -0.009711 -49.179542 -0.017145 + -0.009908 -0.017145 -154.276576 stress XC Nlcc in unit of kbar - -1703.112446 -0.007479 -0.007690 - -0.007479 -1703.134698 -0.013330 - -0.007690 -0.013330 -1663.133526 + -1690.309650 -0.004275 -0.007574 + -0.004275 -1690.334548 -0.013122 + -0.007574 -0.013122 -1650.614332 stress Ewald term in unit of kbar - 7183.855016 0.000000 -0.000000 - 0.000000 7183.855016 0.000000 - -0.000000 0.000000 -27839.114812 + 7341.259798 0.000000 0.000000 + 0.000000 7341.259798 0.000000 + 0.000000 0.000000 -27841.882505 stress total in unit of kbar - 0.304948 0.000000 0.000000 - -0.000000 0.304948 -0.000000 - 0.000000 0.000000 2.363013 - volume and energy per atom = 10.42487525 -163.94597642 eV + 0.560753 0.000000 -0.000000 + 0.000000 0.560753 -0.000000 + -0.000000 -0.000000 2.304684 + volume and energy per atom = 10.50374132 -163.96549684 eV - Vdd took 0.000105 seconds + Vdd took 0.000078 seconds WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.9 Mb -WriteData: writing took 0.0 seconds, writing speed 70.530 Mbps +WriteData: total size of each of the 16 files = 2.8 Mb +WriteData: writing took 0.0 seconds, writing speed 68.705 Mbps WriteRestart: writing took 0.1 seconds @@ -5387,10 +5645,10 @@ WriteRestart: writing took 0.1 seconds Charge analysis using: Voronoi Deformation Density @ION Ion Species X Y Z Charge FX FY FZ Movable -@ION 1 C 0.3867642 0.6698952 3.1634215 -0.007 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 2 C 0.3867642 3.3494759 3.1634215 0.008 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 1 C 0.3867642 0.6698952 3.1634215 -0.003 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 2 C 0.3867642 3.3494759 3.1634215 0.004 0.0000000 0.0000000 0.0000000 1 1 1 @ION 3 C 0.3867642 0.6698952 9.4902644 -0.007 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 4 C 2.7073492 2.0096856 9.4902644 0.006 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 4 C 2.7073492 2.0096856 9.4902644 0.007 0.0000000 0.0000000 0.0000000 1 1 1 mean FX = 0.00000000 Ha/a0 mean FY = 0.00000000 Ha/a0 @@ -5401,38 +5659,38 @@ WriteRestart: writing took 0.1 seconds max FZ = 0.00000000 Ha/a0 (ion 1) max F[x,y,z] = 0.00000000 Ha/a0 max |F| = 0.00000000 Ha/a0 (ion 1) -[ 9 8 89 86 ] write_force.cpp: tolerance = 0.00250000 Ha/a0 +[ 9 9 101 62 ] write_force.cpp: tolerance = 0.00250000 Ha/a0 cell forces (Ha/bohr) - 0.0000626 -0.0000000 0.0000000 - -0.0000313 0.0000542 -0.0000000 - 0.0000000 0.0000000 0.0001512 + 0.0001159 0.0000000 -0.0000000 + -0.0000580 0.0001004 -0.0000000 + -0.0000000 -0.0000000 0.0001474 WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.9 Mb -WriteData: writing took 0.0 seconds, writing speed 70.066 Mbps +WriteData: total size of each of the 16 files = 2.8 Mb +WriteData: writing took 0.0 seconds, writing speed 69.424 Mbps WriteRestart: writing took 0.1 seconds spin flag =0 read_data: psi grid = 24 24 72 -read_data: pe grid = 3 2 2 -read_data: grid_size = 3456 +read_data: pe grid = 4 2 2 +read_data: grid_size = 2592 read_data: fine = 2 2 2 -read_data: fgrid_size = 27648 +read_data: fgrid_size = 20736 read_data: gamma = 0 read_data: nk = 6 read_data: ns = 24 relax: ---------- [rlx: 10/20] ---------- -bfgs: New volume = 290.799365 +bfgs: New volume = 293.169465 - lattice a0: 4.66179614 -0.00000000 0.00000000 - lattice a1: -2.33089807 4.03723389 0.00000000 - lattice a2: 0.00000000 0.00000000 15.45098841 + lattice a0: 4.66170981 0.00000000 0.00000000 + lattice a1: -2.33085490 4.03715912 0.00000000 + lattice a2: 0.00000000 0.00000000 15.57749543 bfgs: step accepted - bfgs: energy error = 2.349746e-03 + bfgs: energy error = 1.901430e-04 bfgs: gradient error = 0.000000e+00 - bfgs: cell grad error = 1.606344e-05 + bfgs: cell grad error = 1.566692e-05 Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 2 steps @@ -5440,109 +5698,88 @@ Davidson converged in 2 steps Davidson converged in 3 steps Davidson converged in 2 steps -FERMI ENERGY = 3.95719742 eV -@@ EIGENVALUE SUM = -2.473770 Ha -@@ ION_ION = -11.998171 Ha -@@ ELECTROSTATIC = -10.435519 Ha -@@ VXC = -9.379312 Ha -@@ EXC = -8.572180 Ha -@@ TOTAL ENERGY = -24.100328 Ha +FERMI ENERGY = 3.89136143 eV +@@ EIGENVALUE SUM = -2.516327 Ha +@@ ION_ION = -11.772618 Ha +@@ ELECTROSTATIC = -10.620459 Ha +@@ VXC = -9.381577 Ha +@@ EXC = -8.574212 Ha +@@ TOTAL ENERGY = -24.102039 Ha @@ estimated error = **************** -Charge normalization constant: 1.000000 +Charge normalization constant -1.0: -5.551115e-15 Charge density mixing: Pulay KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 0 0] -13.4837 [2.000] -13.4490 [2.000] -1.5439 [2.000] -1.3136 [2.000] -1.3097 [2.000] -[kpt 0 0 1] -1.1260 [2.000] -0.2268 [2.000] -0.2241 [2.000] 10.0336 [0.000] 12.3685 [0.000] -[kpt 0 0 2] 13.1178 [0.000] 13.1812 [0.000] 14.2236 [0.000] 14.2609 [0.000] 15.8429 [0.000] -[kpt 0 0 3] 15.8574 [0.000] 18.8323 [0.000] 20.1295 [0.000] 20.1899 [0.000] 22.1407 [0.000] -[kpt 0 0 4] 25.8615 [0.000] 26.4994 [0.000] 28.7705 [0.000] 29.1086 [0.000] +[kpt 0 0 0] -13.5616 [2.000] -13.5295 [2.000] -1.6112 [2.000] -1.3616 [2.000] -1.3581 [2.000] +[kpt 0 0 1] -1.2148 [2.000] -0.3212 [2.000] -0.3186 [2.000] 9.9212 [0.000] 12.2040 [0.000] +[kpt 0 0 2] 13.0528 [0.000] 13.1122 [0.000] 14.1405 [0.000] 14.1784 [0.000] 15.7580 [0.000] +[kpt 0 0 3] 15.7716 [0.000] 18.5418 [0.000] 20.0843 [0.000] 20.1416 [0.000] 21.8794 [0.000] +[kpt 0 0 4] 25.7551 [0.000] 26.3350 [0.000] 28.6982 [0.000] 29.0253 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 0 0] -9.9792 [2.000] -9.9548 [2.000] -7.1293 [2.000] -7.1116 [2.000] -2.5306 [2.000] -[kpt 1 0 1] -2.5230 [2.000] 2.2728 [2.000] 2.5263 [2.000] 7.0893 [0.000] 7.2687 [0.000] -[kpt 1 0 2] 13.9111 [0.000] 13.9808 [0.000] 14.6758 [0.000] 16.1775 [0.000] 17.8651 [0.000] -[kpt 1 0 3] 18.4410 [0.000] 20.2165 [0.000] 21.0918 [0.000] 22.7100 [0.000] 23.2875 [0.000] -[kpt 1 0 4] 24.5065 [0.000] 25.8276 [0.000] 26.8558 [0.000] 27.1901 [0.000] +[kpt 1 0 0] -10.0439 [2.000] -10.0211 [2.000] -7.2514 [2.000] -7.2347 [2.000] -2.5586 [2.000] +[kpt 1 0 1] -2.5515 [2.000] 2.2160 [2.000] 2.4575 [2.000] 6.9991 [0.000] 7.1710 [0.000] +[kpt 1 0 2] 13.8862 [0.000] 13.9509 [0.000] 14.5758 [0.000] 16.0549 [0.000] 17.7798 [0.000] +[kpt 1 0 3] 18.3539 [0.000] 20.0751 [0.000] 20.9254 [0.000] 22.5283 [0.000] 23.1380 [0.000] +[kpt 1 0 4] 24.3199 [0.000] 25.6888 [0.000] 26.7183 [0.000] 27.0985 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 0 0] -12.0425 [2.000] -12.0118 [2.000] -4.1024 [2.000] -4.0910 [2.000] -1.7436 [2.000] -[kpt 2 0 1] -1.7373 [2.000] 0.1360 [2.000] 0.5105 [2.000] 10.0919 [0.000] 10.2172 [0.000] -[kpt 2 0 2] 11.9127 [0.000] 13.9838 [0.000] 14.3300 [0.000] 14.3660 [0.000] 18.1491 [0.000] -[kpt 2 0 3] 18.3451 [0.000] 19.9335 [0.000] 20.3542 [0.000] 22.4507 [0.000] 23.0628 [0.000] -[kpt 2 0 4] 23.6080 [0.000] 25.6158 [0.000] 26.0768 [0.000] 27.1727 [0.000] +[kpt 2 0 0] -12.1191 [2.000] -12.0907 [2.000] -4.2526 [2.000] -4.2424 [2.000] -1.7342 [2.000] +[kpt 2 0 1] -1.7286 [2.000] 0.0752 [2.000] 0.4308 [2.000] 10.0001 [0.000] 10.1178 [0.000] +[kpt 2 0 2] 11.8087 [0.000] 13.8642 [0.000] 14.2891 [0.000] 14.3281 [0.000] 18.1113 [0.000] +[kpt 2 0 3] 18.3017 [0.000] 19.7003 [0.000] 20.2599 [0.000] 22.3257 [0.000] 22.9165 [0.000] +[kpt 2 0 4] 23.4435 [0.000] 25.3878 [0.000] 25.8752 [0.000] 27.0569 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 0 0] -14.2154 [2.000] -14.1785 [2.000] -2.4176 [2.000] -1.9816 [2.000] 0.5112 [2.000] -[kpt 3 0 1] 0.5154 [2.000] 1.1848 [2.000] 1.1876 [2.000] 9.0870 [0.000] 11.5012 [0.000] -[kpt 3 0 2] 13.4053 [0.000] 13.4261 [0.000] 14.8335 [0.000] 14.8388 [0.000] 15.1236 [0.000] -[kpt 3 0 3] 15.1689 [0.000] 18.0494 [0.000] 18.1711 [0.000] 18.1894 [0.000] 22.3240 [0.000] -[kpt 3 0 4] 28.4309 [0.000] 28.5809 [0.000] 29.3540 [0.000] 30.5959 [0.000] +[kpt 3 0 0] -14.2929 [2.000] -14.2589 [2.000] -2.4839 [2.000] -2.0701 [2.000] 0.4002 [2.000] +[kpt 3 0 1] 0.4038 [2.000] 1.1520 [2.000] 1.1543 [2.000] 8.9738 [0.000] 11.3339 [0.000] +[kpt 3 0 2] 13.3501 [0.000] 13.3703 [0.000] 14.7518 [0.000] 14.7566 [0.000] 15.0502 [0.000] +[kpt 3 0 3] 15.0923 [0.000] 17.7662 [0.000] 18.0787 [0.000] 18.1083 [0.000] 21.9839 [0.000] +[kpt 3 0 4] 28.3609 [0.000] 28.5049 [0.000] 29.2569 [0.000] 30.5520 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 0 0] -8.4540 [2.000] -8.4427 [2.000] -7.5608 [2.000] -7.5552 [2.000] -4.8158 [2.000] -[kpt 4 0 1] -4.8050 [2.000] 3.8246 [2.000] 3.9572 [2.000] 5.8997 [0.000] 5.9027 [0.000] -[kpt 4 0 2] 15.7199 [0.000] 15.8126 [0.000] 16.8752 [0.000] 17.2250 [0.000] 17.3279 [0.000] -[kpt 4 0 3] 17.6212 [0.000] 19.4669 [0.000] 20.3572 [0.000] 21.8779 [0.000] 22.4837 [0.000] -[kpt 4 0 4] 23.5712 [0.000] 24.3654 [0.000] 24.5626 [0.000] 25.4210 [0.000] +[kpt 4 0 0] -8.5031 [2.000] -8.4927 [2.000] -7.6777 [2.000] -7.6726 [2.000] -4.8665 [2.000] +[kpt 4 0 1] -4.8566 [2.000] 3.7662 [2.000] 3.8914 [2.000] 5.8143 [0.000] 5.8185 [0.000] +[kpt 4 0 2] 15.6489 [0.000] 15.7463 [0.000] 16.8163 [0.000] 17.1437 [0.000] 17.2682 [0.000] +[kpt 4 0 3] 17.5277 [0.000] 19.3402 [0.000] 20.2250 [0.000] 21.7360 [0.000] 22.3713 [0.000] +[kpt 4 0 4] 23.4262 [0.000] 24.1835 [0.000] 24.4204 [0.000] 25.2324 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 0 0] -11.3347 [2.000] -11.3060 [2.000] -5.7751 [2.000] -5.7588 [2.000] -1.1374 [2.000] -[kpt 5 0 1] -1.1330 [2.000] 0.8957 [2.000] 1.2356 [2.000] 8.6687 [0.000] 8.8715 [0.000] -[kpt 5 0 2] 12.5146 [0.000] 12.5732 [0.000] 12.9615 [0.000] 15.0224 [0.000] 19.5221 [0.000] -[kpt 5 0 3] 20.3440 [0.000] 20.8974 [0.000] 22.2221 [0.000] 22.5671 [0.000] 22.5735 [0.000] -[kpt 5 0 4] 23.9882 [0.000] 25.2491 [0.000] 26.6034 [0.000] 26.6589 [0.000] +[kpt 5 0 0] -11.4111 [2.000] -11.3846 [2.000] -5.8693 [2.000] -5.8544 [2.000] -1.1885 [2.000] +[kpt 5 0 1] -1.1845 [2.000] 0.8308 [2.000] 1.1532 [2.000] 8.5908 [0.000] 8.7830 [0.000] +[kpt 5 0 2] 12.4577 [0.000] 12.5207 [0.000] 12.8609 [0.000] 14.8731 [0.000] 19.4416 [0.000] +[kpt 5 0 3] 20.2060 [0.000] 20.6918 [0.000] 22.0758 [0.000] 22.4983 [0.000] 22.5051 [0.000] +[kpt 5 0 4] 23.8037 [0.000] 25.0752 [0.000] 26.3845 [0.000] 26.6176 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 10/20 scf: 0/20 step time: 0.77 scf time: 0.87 secs RMS[dV]: 5.42e-02 ] + quench: [md: 10/20 scf: 0/20 step time: 0.53 scf time: 0.58 secs RMS[dV]: 5.59e-02 ] -average potential = 7.68e-17 -Davidson converged in 3 steps -Davidson converged in 4 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 4 steps -Davidson converged in 4 steps - -FERMI ENERGY = 3.96104899 eV -@@ EIGENVALUE SUM = -2.470638 Ha -@@ ION_ION = -11.998171 Ha -@@ ELECTROSTATIC = -10.438938 Ha -@@ VXC = -9.380138 Ha -@@ EXC = -8.572803 Ha -@@ TOTAL ENERGY = -24.100412 Ha -@@ estimated error = 3.65e-05 Ha -Charge normalization constant: 1.000000 -Charge density mixing: Pulay - quench: [md: 10/20 scf: 1/20 step time: 0.98 scf time: 1.85 secs RMS[dV]: 1.94e-03 ] - - -average potential = -2.12e-16 +average potential = -2.74e-17 Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps @@ -5550,449 +5787,360 @@ Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -FERMI ENERGY = 3.96745935 eV -@@ EIGENVALUE SUM = -2.465692 Ha -@@ ION_ION = -11.998171 Ha -@@ ELECTROSTATIC = -10.444152 Ha -@@ VXC = -9.381443 Ha -@@ EXC = -8.573837 Ha -@@ TOTAL ENERGY = -24.100409 Ha -@@ estimated error = 3.20e-05 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 3.89368369 eV +@@ EIGENVALUE SUM = -2.513877 Ha +@@ ION_ION = -11.772618 Ha +@@ ELECTROSTATIC = -10.623059 Ha +@@ VXC = -9.381920 Ha +@@ EXC = -8.574430 Ha +@@ TOTAL ENERGY = -24.102064 Ha +@@ estimated error = 2.45e-03 Ha +Charge normalization constant -1.0: -6.661338e-16 Charge density mixing: Pulay - quench: [md: 10/20 scf: 2/20 step time: 0.62 scf time: 2.46 secs RMS[dV]: 1.77e-03 ] + quench: [md: 10/20 scf: 1/20 step time: 0.45 scf time: 1.03 secs RMS[dV]: 6.87e-03 ] -average potential = 1.00e-16 +average potential = 4.66e-17 +Davidson converged in 1 steps +Davidson converged in 1 steps Davidson converged in 1 steps -Davidson converged in 2 steps Davidson converged in 1 steps Davidson converged in 1 steps -Davidson converged in 2 steps Davidson converged in 1 steps -FERMI ENERGY = 3.99357742 eV -@@ EIGENVALUE SUM = -2.445558 Ha -@@ ION_ION = -11.998171 Ha -@@ ELECTROSTATIC = -10.465392 Ha -@@ VXC = -9.386753 Ha -@@ EXC = -8.578036 Ha -@@ TOTAL ENERGY = -24.100404 Ha -@@ estimated error = 2.05e-05 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 3.91877339 eV +@@ EIGENVALUE SUM = -2.489769 Ha +@@ ION_ION = -11.772618 Ha +@@ ELECTROSTATIC = -10.648896 Ha +@@ VXC = -9.387103 Ha +@@ EXC = -8.578277 Ha +@@ TOTAL ENERGY = -24.102457 Ha +@@ estimated error = 1.99e-03 Ha +Charge normalization constant -1.0: 2.220446e-16 Charge density mixing: Pulay - quench: [md: 10/20 scf: 3/20 step time: 0.64 scf time: 3.10 secs RMS[dV]: 1.94e-03 ] + quench: [md: 10/20 scf: 2/20 step time: 0.39 scf time: 1.43 secs RMS[dV]: 6.47e-03 ] -average potential = 1.37e-17 -Davidson converged in 2 steps -Davidson converged in 3 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 3 steps -Davidson converged in 3 steps +average potential = -1.67e-16 +Davidson converged in 4 steps +Davidson converged in 4 steps +Davidson converged in 4 steps +Davidson converged in 4 steps +Davidson converged in 5 steps +Davidson converged in 4 steps -FERMI ENERGY = 3.99449090 eV -@@ EIGENVALUE SUM = -2.444822 Ha -@@ ION_ION = -11.998171 Ha -@@ ELECTROSTATIC = -10.466164 Ha -@@ VXC = -9.386958 Ha -@@ EXC = -8.578205 Ha -@@ TOTAL ENERGY = -24.100404 Ha -@@ estimated error = 6.79e-07 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 3.91836282 eV +@@ EIGENVALUE SUM = -2.489990 Ha +@@ ION_ION = -11.772618 Ha +@@ ELECTROSTATIC = -10.648701 Ha +@@ VXC = -9.387033 Ha +@@ EXC = -8.578219 Ha +@@ TOTAL ENERGY = -24.102495 Ha +@@ estimated error = 2.38e-06 Ha +Charge normalization constant -1.0: 0.000000e+00 Charge density mixing: Pulay - quench: [md: 10/20 scf: 4/20 step time: 0.83 scf time: 3.93 secs RMS[dV]: 1.57e-04 ] + quench: [md: 10/20 scf: 3/20 step time: 0.74 scf time: 2.17 secs RMS[dV]: 3.46e-04 ] -average potential = -3.71e-16 -Davidson converged in 1 steps +average potential = 6.30e-17 Davidson converged in 1 steps +Davidson converged in 2 steps Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -FERMI ENERGY = 3.99357518 eV -@@ EIGENVALUE SUM = -2.445721 Ha -@@ ION_ION = -11.998171 Ha -@@ ELECTROSTATIC = -10.465241 Ha -@@ VXC = -9.386661 Ha -@@ EXC = -8.577932 Ha -@@ TOTAL ENERGY = -24.100404 Ha -@@ estimated error = 1.10e-06 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 3.91677722 eV +@@ EIGENVALUE SUM = -2.491234 Ha +@@ ION_ION = -11.772618 Ha +@@ ELECTROSTATIC = -10.647350 Ha +@@ VXC = -9.386638 Ha +@@ EXC = -8.577934 Ha +@@ TOTAL ENERGY = -24.102498 Ha +@@ estimated error = 9.98e-07 Ha +Charge normalization constant -1.0: -1.554312e-15 +Charge density mixing: Pulay + quench: [md: 10/20 scf: 4/20 step time: 0.41 scf time: 2.58 secs RMS[dV]: 2.48e-04 ] + + +average potential = -1.18e-16 +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps + +FERMI ENERGY = 3.91412607 eV +@@ EIGENVALUE SUM = -2.493320 Ha +@@ ION_ION = -11.772618 Ha +@@ ELECTROSTATIC = -10.645080 Ha +@@ VXC = -9.385973 Ha +@@ EXC = -8.577456 Ha +@@ TOTAL ENERGY = -24.102502 Ha +@@ estimated error = 3.81e-07 Ha +Charge normalization constant -1.0: 3.996803e-15 Charge density mixing: Pulay KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 5 0] -13.4355 [2.000] -13.4005 [2.000] -1.5126 [2.000] -1.2587 [2.000] -1.2547 [2.000] -[kpt 0 5 1] -1.0922 [2.000] -0.1712 [2.000] -0.1684 [2.000] 10.0403 [0.000] 12.3798 [0.000] -[kpt 0 5 2] 13.1569 [0.000] 13.2209 [0.000] 14.2724 [0.000] 14.3102 [0.000] 15.8931 [0.000] -[kpt 0 5 3] 15.9078 [0.000] 18.8461 [0.000] 20.1793 [0.000] 20.2404 [0.000] 22.1594 [0.000] -[kpt 0 5 4] 25.8741 [0.000] 26.5048 [0.000] 28.7923 [0.000] 29.1287 [0.000] +[kpt 0 5 0] -13.5181 [2.000] -13.4858 [2.000] -1.5836 [2.000] -1.3365 [2.000] -1.3329 [2.000] +[kpt 0 5 1] -1.1851 [2.000] -0.2518 [2.000] -0.2494 [2.000] 9.9281 [0.000] 12.2165 [0.000] +[kpt 0 5 2] 13.0820 [0.000] 13.1417 [0.000] 14.1923 [0.000] 14.2301 [0.000] 15.8112 [0.000] +[kpt 0 5 3] 15.8248 [0.000] 18.5526 [0.000] 20.1047 [0.000] 20.1625 [0.000] 21.9013 [0.000] +[kpt 0 5 4] 25.7623 [0.000] 26.3267 [0.000] 28.7168 [0.000] 29.0408 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 5 0] -9.9294 [2.000] -9.9047 [2.000] -7.0782 [2.000] -7.0604 [2.000] -2.4762 [2.000] -[kpt 1 5 1] -2.4686 [2.000] 2.3069 [2.000] 2.5622 [2.000] 7.1224 [0.000] 7.3020 [0.000] -[kpt 1 5 2] 13.9561 [0.000] 14.0257 [0.000] 14.6850 [0.000] 16.1920 [0.000] 17.8784 [0.000] -[kpt 1 5 3] 18.4574 [0.000] 20.2354 [0.000] 21.1244 [0.000] 22.7311 [0.000] 23.3300 [0.000] -[kpt 1 5 4] 24.5226 [0.000] 25.8486 [0.000] 26.8518 [0.000] 27.2312 [0.000] +[kpt 1 5 0] -10.0119 [2.000] -9.9893 [2.000] -7.1555 [2.000] -7.1392 [2.000] -2.5554 [2.000] +[kpt 1 5 1] -2.5484 [2.000] 2.2332 [2.000] 2.4747 [2.000] 7.0503 [0.000] 7.2204 [0.000] +[kpt 1 5 2] 13.8781 [0.000] 13.9429 [0.000] 14.5852 [0.000] 16.0726 [0.000] 17.7965 [0.000] +[kpt 1 5 3] 18.3594 [0.000] 20.0919 [0.000] 20.9831 [0.000] 22.5602 [0.000] 23.2128 [0.000] +[kpt 1 5 4] 24.3308 [0.000] 25.6932 [0.000] 26.7002 [0.000] 27.1337 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 5 0] -11.9937 [2.000] -11.9628 [2.000] -4.0494 [2.000] -4.0379 [2.000] -1.6889 [2.000] -[kpt 2 5 1] -1.6826 [2.000] 0.1683 [2.000] 0.5450 [2.000] 10.1281 [0.000] 10.2536 [0.000] -[kpt 2 5 2] 11.9199 [0.000] 14.0017 [0.000] 14.3736 [0.000] 14.4105 [0.000] 18.1958 [0.000] -[kpt 2 5 3] 18.3945 [0.000] 19.9494 [0.000] 20.3742 [0.000] 22.4770 [0.000] 23.0936 [0.000] -[kpt 2 5 4] 23.6484 [0.000] 25.6333 [0.000] 26.0877 [0.000] 27.1794 [0.000] +[kpt 2 5 0] -12.0764 [2.000] -12.0479 [2.000] -4.1277 [2.000] -4.1172 [2.000] -1.7708 [2.000] +[kpt 2 5 1] -1.7650 [2.000] 0.0965 [2.000] 0.4532 [2.000] 10.0541 [0.000] 10.1718 [0.000] +[kpt 2 5 2] 11.8119 [0.000] 13.8616 [0.000] 14.2892 [0.000] 14.3265 [0.000] 18.1219 [0.000] +[kpt 2 5 3] 18.3138 [0.000] 19.7098 [0.000] 20.2556 [0.000] 22.3726 [0.000] 22.9782 [0.000] +[kpt 2 5 4] 23.5323 [0.000] 25.4330 [0.000] 25.9146 [0.000] 27.0556 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 5 0] -14.1675 [2.000] -14.1304 [2.000] -2.3867 [2.000] -1.9481 [2.000] 0.5675 [2.000] -[kpt 3 5 1] 0.5717 [2.000] 1.2419 [2.000] 1.2446 [2.000] 9.0936 [0.000] 11.5123 [0.000] -[kpt 3 5 2] 13.4552 [0.000] 13.4762 [0.000] 14.8857 [0.000] 14.8910 [0.000] 15.1658 [0.000] -[kpt 3 5 3] 15.2110 [0.000] 18.0677 [0.000] 18.2143 [0.000] 18.2368 [0.000] 22.3365 [0.000] -[kpt 3 5 4] 28.4669 [0.000] 28.6176 [0.000] 29.3601 [0.000] 30.6083 [0.000] +[kpt 3 5 0] -14.2500 [2.000] -14.2157 [2.000] -2.4575 [2.000] -2.0416 [2.000] 0.4846 [2.000] +[kpt 3 5 1] 0.4884 [2.000] 1.1639 [2.000] 1.1664 [2.000] 8.9794 [0.000] 11.3439 [0.000] +[kpt 3 5 2] 13.3755 [0.000] 13.3962 [0.000] 14.8092 [0.000] 14.8141 [0.000] 15.0885 [0.000] +[kpt 3 5 3] 15.1306 [0.000] 17.7755 [0.000] 18.1256 [0.000] 18.1555 [0.000] 21.9901 [0.000] +[kpt 3 5 4] 28.3930 [0.000] 28.5369 [0.000] 29.2553 [0.000] 30.5540 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 5 0] -8.4033 [2.000] -8.3919 [2.000] -7.5098 [2.000] -7.5042 [2.000] -4.7637 [2.000] -[kpt 4 5 1] -4.7528 [2.000] 3.8600 [2.000] 3.9936 [2.000] 5.9337 [0.000] 5.9368 [0.000] -[kpt 4 5 2] 15.7368 [0.000] 15.8286 [0.000] 16.9043 [0.000] 17.2484 [0.000] 17.3711 [0.000] -[kpt 4 5 3] 17.6383 [0.000] 19.4917 [0.000] 20.3885 [0.000] 21.9015 [0.000] 22.5114 [0.000] -[kpt 4 5 4] 23.5903 [0.000] 24.3859 [0.000] 24.5926 [0.000] 25.4291 [0.000] +[kpt 4 5 0] -8.4804 [2.000] -8.4700 [2.000] -7.5885 [2.000] -7.5834 [2.000] -4.8454 [2.000] +[kpt 4 5 1] -4.8355 [2.000] 3.7885 [2.000] 3.9141 [2.000] 5.8551 [0.000] 5.8576 [0.000] +[kpt 4 5 2] 15.6603 [0.000] 15.7584 [0.000] 16.8297 [0.000] 17.1635 [0.000] 17.2872 [0.000] +[kpt 4 5 3] 17.5440 [0.000] 19.3658 [0.000] 20.2557 [0.000] 21.7639 [0.000] 22.3979 [0.000] +[kpt 4 5 4] 23.4465 [0.000] 24.1996 [0.000] 24.4470 [0.000] 25.2354 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 5 0] -11.2857 [2.000] -11.2567 [2.000] -5.7232 [2.000] -5.7069 [2.000] -1.0817 [2.000] -[kpt 5 5 1] -1.0772 [2.000] 0.9285 [2.000] 1.2705 [2.000] 8.7027 [0.000] 8.9065 [0.000] -[kpt 5 5 2] 12.5529 [0.000] 12.6173 [0.000] 12.9767 [0.000] 15.0348 [0.000] 19.5387 [0.000] -[kpt 5 5 3] 20.3623 [0.000] 20.9135 [0.000] 22.2565 [0.000] 22.6222 [0.000] 22.6287 [0.000] -[kpt 5 5 4] 24.0062 [0.000] 25.2803 [0.000] 26.6224 [0.000] 26.6710 [0.000] +[kpt 5 5 0] -11.3685 [2.000] -11.3417 [2.000] -5.8062 [2.000] -5.7913 [2.000] -1.1595 [2.000] +[kpt 5 5 1] -1.1555 [2.000] 0.8558 [2.000] 1.1794 [2.000] 8.6281 [0.000] 8.8204 [0.000] +[kpt 5 5 2] 12.4713 [0.000] 12.5402 [0.000] 12.8754 [0.000] 14.8857 [0.000] 19.4584 [0.000] +[kpt 5 5 3] 20.2191 [0.000] 20.7055 [0.000] 22.1151 [0.000] 22.5459 [0.000] 22.5521 [0.000] +[kpt 5 5 4] 23.8237 [0.000] 25.1165 [0.000] 26.4098 [0.000] 26.6175 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 10/20 scf: 5/20 step time: 0.63 scf time: 4.56 secs RMS[dV]: 4.36e-04 ] - - -average potential = -3.15e-17 -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps - -FERMI ENERGY = 3.99331091 eV -@@ EIGENVALUE SUM = -2.446026 Ha -@@ ION_ION = -11.998171 Ha -@@ ELECTROSTATIC = -10.464933 Ha -@@ VXC = -9.386550 Ha -@@ EXC = -8.577825 Ha -@@ TOTAL ENERGY = -24.100404 Ha -@@ estimated error = 3.20e-07 Ha -Charge normalization constant: 1.000000 -Charge density mixing: Pulay - quench: [md: 10/20 scf: 6/20 step time: 0.62 scf time: 5.18 secs RMS[dV]: 2.34e-04 ] + quench: [md: 10/20 scf: 5/20 step time: 0.49 scf time: 3.07 secs RMS[dV]: 3.02e-04 ] -average potential = -6.58e-17 -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps +average potential = 2.74e-18 +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps Davidson converged in 2 steps -Davidson converged in 1 steps - -FERMI ENERGY = 3.99260529 eV -@@ EIGENVALUE SUM = -2.446678 Ha -@@ ION_ION = -11.998171 Ha -@@ ELECTROSTATIC = -10.464259 Ha -@@ VXC = -9.386349 Ha -@@ EXC = -8.577645 Ha -@@ TOTAL ENERGY = -24.100404 Ha -@@ estimated error = 1.22e-07 Ha -Charge normalization constant: 1.000000 -Charge density mixing: Pulay - quench: [md: 10/20 scf: 7/20 step time: 0.60 scf time: 5.78 secs RMS[dV]: 1.78e-04 ] - - -average potential = 2.15e-16 -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -FERMI ENERGY = 3.99255209 eV -@@ EIGENVALUE SUM = -2.446724 Ha -@@ ION_ION = -11.998171 Ha -@@ ELECTROSTATIC = -10.464211 Ha -@@ VXC = -9.386334 Ha -@@ EXC = -8.577632 Ha -@@ TOTAL ENERGY = -24.100404 Ha -@@ estimated error = 7.95e-09 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 3.91445155 eV +@@ EIGENVALUE SUM = -2.493061 Ha +@@ ION_ION = -11.772618 Ha +@@ ELECTROSTATIC = -10.645343 Ha +@@ VXC = -9.386036 Ha +@@ EXC = -8.577515 Ha +@@ TOTAL ENERGY = -24.102502 Ha +@@ estimated error = 3.82e-08 Ha +Charge normalization constant -1.0: -1.998401e-15 Charge density mixing: Pulay - quench: [md: 10/20 scf: 8/20 step time: 0.88 scf time: 6.66 secs RMS[dV]: 1.66e-05 ] + quench: [md: 10/20 scf: 6/20 step time: 0.46 scf time: 3.53 secs RMS[dV]: 6.31e-05 ] -average potential = 1.37e-18 -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps +average potential = -8.22e-18 +Davidson converged in 2 steps Davidson converged in 1 steps Davidson converged in 1 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps -FERMI ENERGY = 3.99256213 eV -@@ EIGENVALUE SUM = -2.446723 Ha -@@ ION_ION = -11.998171 Ha -@@ ELECTROSTATIC = -10.464213 Ha -@@ VXC = -9.386332 Ha -@@ EXC = -8.577629 Ha -@@ TOTAL ENERGY = -24.100404 Ha -@@ estimated error = 3.43e-09 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 3.91430488 eV +@@ EIGENVALUE SUM = -2.493172 Ha +@@ ION_ION = -11.772618 Ha +@@ ELECTROSTATIC = -10.645216 Ha +@@ VXC = -9.385994 Ha +@@ EXC = -8.577490 Ha +@@ TOTAL ENERGY = -24.102502 Ha +@@ estimated error = 8.09e-09 Ha +Charge normalization constant -1.0: -1.998401e-15 Charge density mixing: Pulay - quench: [md: 10/20 scf: 9/20 step time: 0.63 scf time: 7.28 secs RMS[dV]: 2.41e-05 ] + quench: [md: 10/20 scf: 7/20 step time: 0.45 scf time: 3.98 secs RMS[dV]: 4.96e-05 ] -average potential = 2.33e-16 -Davidson converged in 1 steps +average potential = 6.03e-17 Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps +Davidson converged in 2 steps Davidson converged in 1 steps -FERMI ENERGY = 3.99252765 eV -@@ EIGENVALUE SUM = -2.446758 Ha -@@ ION_ION = -11.998171 Ha -@@ ELECTROSTATIC = -10.464178 Ha -@@ VXC = -9.386319 Ha -@@ EXC = -8.577615 Ha -@@ TOTAL ENERGY = -24.100404 Ha -@@ estimated error = 2.07e-09 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 3.91463149 eV +@@ EIGENVALUE SUM = -2.492897 Ha +@@ ION_ION = -11.772618 Ha +@@ ELECTROSTATIC = -10.645495 Ha +@@ VXC = -9.386062 Ha +@@ EXC = -8.577553 Ha +@@ TOTAL ENERGY = -24.102503 Ha +@@ estimated error = 7.78e-09 Ha +Charge normalization constant -1.0: 1.332268e-15 Charge density mixing: Pulay - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 - -[kpt 0 10 0] -13.4372 [2.000] -13.4022 [2.000] -1.5132 [2.000] -1.2610 [2.000] -1.2570 [2.000] -[kpt 0 10 1] -1.0930 [2.000] -0.1736 [2.000] -0.1708 [2.000] 10.0425 [0.000] 12.3819 [0.000] -[kpt 0 10 2] 13.1556 [0.000] 13.2195 [0.000] 14.2706 [0.000] 14.3084 [0.000] 15.8911 [0.000] -[kpt 0 10 3] 15.9058 [0.000] 18.8465 [0.000] 20.1773 [0.000] 20.2384 [0.000] 22.1599 [0.000] -[kpt 0 10 4] 25.8740 [0.000] 26.5048 [0.000] 28.7930 [0.000] 29.1289 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 - -[kpt 1 10 0] -9.9312 [2.000] -9.9066 [2.000] -7.0801 [2.000] -7.0624 [2.000] -2.4785 [2.000] -[kpt 1 10 1] -2.4708 [2.000] 2.3060 [2.000] 2.5612 [2.000] 7.1215 [0.000] 7.3010 [0.000] -[kpt 1 10 2] 13.9546 [0.000] 14.0242 [0.000] 14.6870 [0.000] 16.1939 [0.000] 17.8799 [0.000] -[kpt 1 10 3] 18.4588 [0.000] 20.2351 [0.000] 21.1235 [0.000] 22.7306 [0.000] 23.3283 [0.000] -[kpt 1 10 4] 24.5220 [0.000] 25.8452 [0.000] 26.8487 [0.000] 27.2266 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 - -[kpt 2 10 0] -11.9955 [2.000] -11.9645 [2.000] -4.0515 [2.000] -4.0401 [2.000] -1.6912 [2.000] -[kpt 2 10 1] -1.6849 [2.000] 0.1676 [2.000] 0.5441 [2.000] 10.1270 [0.000] 10.2524 [0.000] -[kpt 2 10 2] 11.9220 [0.000] 14.0031 [0.000] 14.3724 [0.000] 14.4092 [0.000] 18.1941 [0.000] -[kpt 2 10 3] 18.3926 [0.000] 19.9496 [0.000] 20.3751 [0.000] 22.4767 [0.000] 23.0926 [0.000] -[kpt 2 10 4] 23.6467 [0.000] 25.6331 [0.000] 26.0872 [0.000] 27.1786 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 - -[kpt 3 10 0] -14.1692 [2.000] -14.1321 [2.000] -2.3873 [2.000] -1.9489 [2.000] 0.5650 [2.000] -[kpt 3 10 1] 0.5692 [2.000] 1.2393 [2.000] 1.2421 [2.000] 9.0958 [0.000] 11.5145 [0.000] -[kpt 3 10 2] 13.4533 [0.000] 13.4744 [0.000] 14.8836 [0.000] 14.8889 [0.000] 15.1643 [0.000] -[kpt 3 10 3] 15.2096 [0.000] 18.0678 [0.000] 18.2128 [0.000] 18.2351 [0.000] 22.3364 [0.000] -[kpt 3 10 4] 28.4665 [0.000] 28.6170 [0.000] 29.3599 [0.000] 30.6081 [0.000] - - - - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 - -[kpt 4 10 0] -8.4052 [2.000] -8.3938 [2.000] -7.5117 [2.000] -7.5062 [2.000] -4.7657 [2.000] -[kpt 4 10 1] -4.7548 [2.000] 3.8590 [2.000] 3.9925 [2.000] 5.9326 [0.000] 5.9358 [0.000] -[kpt 4 10 2] 15.7383 [0.000] 15.8302 [0.000] 16.9037 [0.000] 17.2489 [0.000] 17.3695 [0.000] -[kpt 4 10 3] 17.6400 [0.000] 19.4914 [0.000] 20.3883 [0.000] 21.9012 [0.000] 22.5112 [0.000] -[kpt 4 10 4] 23.5905 [0.000] 24.3858 [0.000] 24.5908 [0.000] 25.4295 [0.000] + quench: [md: 10/20 scf: 8/20 step time: 0.37 scf time: 4.35 secs RMS[dV]: 5.19e-05 ] - -KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 - -[kpt 5 10 0] -11.2875 [2.000] -11.2585 [2.000] -5.7252 [2.000] -5.7090 [2.000] -1.0841 [2.000] -[kpt 5 10 1] -1.0797 [2.000] 0.9278 [2.000] 1.2696 [2.000] 8.7018 [0.000] 8.9055 [0.000] -[kpt 5 10 2] 12.5519 [0.000] 12.6159 [0.000] 12.9782 [0.000] 15.0368 [0.000] 19.5398 [0.000] -[kpt 5 10 3] 20.3632 [0.000] 20.9138 [0.000] 22.2555 [0.000] 22.6196 [0.000] 22.6262 [0.000] -[kpt 5 10 4] 24.0059 [0.000] 25.2792 [0.000] 26.6221 [0.000] 26.6710 [0.000] - - - -Total charge in supercell = 16.00000000 - quench: [md: 10/20 scf: 10/20 step time: 0.64 scf time: 7.93 secs RMS[dV]: 4.49e-05 ] - - - - Convergence criterion reached: Energy variation (4.45e-10) is lower than threshold (1.00e-09) + Convergence criterion reached: Energy variation (9.47e-11) is lower than threshold (1.00e-09) potential convergence has been achieved. stopping ... -[ 10 11 100 94 ] Quench.cpp: final total energy = -24.10040410 Ha +[ 10 9 110 67 ] Quench.cpp: final total energy = -24.10250262 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 11 0] -13.4372 [2.000] -13.4022 [2.000] -1.5132 [2.000] -1.2610 [2.000] -1.2570 [2.000] -[kpt 0 11 1] -1.0930 [2.000] -0.1736 [2.000] -0.1708 [2.000] 10.0425 [0.000] 12.3819 [0.000] -[kpt 0 11 2] 13.1556 [0.000] 13.2195 [0.000] 14.2706 [0.000] 14.3084 [0.000] 15.8911 [0.000] -[kpt 0 11 3] 15.9058 [0.000] 18.8465 [0.000] 20.1773 [0.000] 20.2384 [0.000] 22.1599 [0.000] -[kpt 0 11 4] 25.8740 [0.000] 26.5048 [0.000] 28.7930 [0.000] 29.1289 [0.000] +[kpt 0 9 0] -13.5174 [2.000] -13.4851 [2.000] -1.5832 [2.000] -1.3357 [2.000] -1.3320 [2.000] +[kpt 0 9 1] -1.1847 [2.000] -0.2509 [2.000] -0.2484 [2.000] 9.9282 [0.000] 12.2167 [0.000] +[kpt 0 9 2] 13.0826 [0.000] 13.1423 [0.000] 14.1930 [0.000] 14.2308 [0.000] 15.8121 [0.000] +[kpt 0 9 3] 15.8257 [0.000] 18.5526 [0.000] 20.1054 [0.000] 20.1634 [0.000] 21.9013 [0.000] +[kpt 0 9 4] 25.7613 [0.000] 26.3259 [0.000] 28.7168 [0.000] 29.0404 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 11 0] -9.9312 [2.000] -9.9066 [2.000] -7.0801 [2.000] -7.0624 [2.000] -2.4785 [2.000] -[kpt 1 11 1] -2.4708 [2.000] 2.3060 [2.000] 2.5612 [2.000] 7.1215 [0.000] 7.3010 [0.000] -[kpt 1 11 2] 13.9546 [0.000] 14.0242 [0.000] 14.6870 [0.000] 16.1939 [0.000] 17.8799 [0.000] -[kpt 1 11 3] 18.4588 [0.000] 20.2351 [0.000] 21.1235 [0.000] 22.7306 [0.000] 23.3283 [0.000] -[kpt 1 11 4] 24.5220 [0.000] 25.8452 [0.000] 26.8487 [0.000] 27.2266 [0.000] +[kpt 1 9 0] -10.0112 [2.000] -9.9885 [2.000] -7.1546 [2.000] -7.1383 [2.000] -2.5545 [2.000] +[kpt 1 9 1] -2.5475 [2.000] 2.2336 [2.000] 2.4751 [2.000] 7.0508 [0.000] 7.2209 [0.000] +[kpt 1 9 2] 13.8786 [0.000] 13.9435 [0.000] 14.5854 [0.000] 16.0728 [0.000] 17.7966 [0.000] +[kpt 1 9 3] 18.3594 [0.000] 20.0917 [0.000] 20.9834 [0.000] 22.5601 [0.000] 23.2136 [0.000] +[kpt 1 9 4] 24.3298 [0.000] 25.6924 [0.000] 26.6963 [0.000] 27.1320 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 11 0] -11.9955 [2.000] -11.9645 [2.000] -4.0515 [2.000] -4.0401 [2.000] -1.6912 [2.000] -[kpt 2 11 1] -1.6849 [2.000] 0.1676 [2.000] 0.5441 [2.000] 10.1270 [0.000] 10.2524 [0.000] -[kpt 2 11 2] 11.9220 [0.000] 14.0031 [0.000] 14.3724 [0.000] 14.4092 [0.000] 18.1941 [0.000] -[kpt 2 11 3] 18.3926 [0.000] 19.9496 [0.000] 20.3751 [0.000] 22.4767 [0.000] 23.0926 [0.000] -[kpt 2 11 4] 23.6467 [0.000] 25.6331 [0.000] 26.0872 [0.000] 27.1786 [0.000] +[kpt 2 9 0] -12.0757 [2.000] -12.0471 [2.000] -4.1267 [2.000] -4.1163 [2.000] -1.7700 [2.000] +[kpt 2 9 1] -1.7643 [2.000] 0.0969 [2.000] 0.4537 [2.000] 10.0547 [0.000] 10.1724 [0.000] +[kpt 2 9 2] 11.8120 [0.000] 13.8618 [0.000] 14.2897 [0.000] 14.3271 [0.000] 18.1226 [0.000] +[kpt 2 9 3] 18.3145 [0.000] 19.7098 [0.000] 20.2556 [0.000] 22.3729 [0.000] 22.9784 [0.000] +[kpt 2 9 4] 23.5327 [0.000] 25.4322 [0.000] 25.9134 [0.000] 27.0529 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 11 0] -14.1692 [2.000] -14.1321 [2.000] -2.3873 [2.000] -1.9489 [2.000] 0.5650 [2.000] -[kpt 3 11 1] 0.5692 [2.000] 1.2393 [2.000] 1.2421 [2.000] 9.0958 [0.000] 11.5145 [0.000] -[kpt 3 11 2] 13.4533 [0.000] 13.4744 [0.000] 14.8836 [0.000] 14.8889 [0.000] 15.1643 [0.000] -[kpt 3 11 3] 15.2096 [0.000] 18.0678 [0.000] 18.2128 [0.000] 18.2351 [0.000] 22.3364 [0.000] -[kpt 3 11 4] 28.4665 [0.000] 28.6170 [0.000] 29.3599 [0.000] 30.6081 [0.000] +[kpt 3 9 0] -14.2493 [2.000] -14.2150 [2.000] -2.4571 [2.000] -2.0412 [2.000] 0.4856 [2.000] +[kpt 3 9 1] 0.4894 [2.000] 1.1648 [2.000] 1.1673 [2.000] 8.9795 [0.000] 11.3441 [0.000] +[kpt 3 9 2] 13.3763 [0.000] 13.3970 [0.000] 14.8101 [0.000] 14.8150 [0.000] 15.0891 [0.000] +[kpt 3 9 3] 15.1313 [0.000] 17.7756 [0.000] 18.1264 [0.000] 18.1563 [0.000] 21.9895 [0.000] +[kpt 3 9 4] 28.3930 [0.000] 28.5368 [0.000] 29.2524 [0.000] 30.5540 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 11 0] -8.4052 [2.000] -8.3938 [2.000] -7.5117 [2.000] -7.5062 [2.000] -4.7657 [2.000] -[kpt 4 11 1] -4.7548 [2.000] 3.8590 [2.000] 3.9925 [2.000] 5.9326 [0.000] 5.9358 [0.000] -[kpt 4 11 2] 15.7383 [0.000] 15.8302 [0.000] 16.9037 [0.000] 17.2489 [0.000] 17.3695 [0.000] -[kpt 4 11 3] 17.6400 [0.000] 19.4914 [0.000] 20.3883 [0.000] 21.9012 [0.000] 22.5112 [0.000] -[kpt 4 11 4] 23.5905 [0.000] 24.3858 [0.000] 24.5908 [0.000] 25.4295 [0.000] +[kpt 4 9 0] -8.4797 [2.000] -8.4692 [2.000] -7.5877 [2.000] -7.5825 [2.000] -4.8447 [2.000] +[kpt 4 9 1] -4.8347 [2.000] 3.7890 [2.000] 3.9146 [2.000] 5.8556 [0.000] 5.8581 [0.000] +[kpt 4 9 2] 15.6604 [0.000] 15.7585 [0.000] 16.8301 [0.000] 17.1638 [0.000] 17.2879 [0.000] +[kpt 4 9 3] 17.5442 [0.000] 19.3661 [0.000] 20.2560 [0.000] 21.7641 [0.000] 22.3984 [0.000] +[kpt 4 9 4] 23.4466 [0.000] 24.1990 [0.000] 24.4464 [0.000] 25.2346 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 11 0] -11.2875 [2.000] -11.2585 [2.000] -5.7252 [2.000] -5.7090 [2.000] -1.0841 [2.000] -[kpt 5 11 1] -1.0797 [2.000] 0.9278 [2.000] 1.2696 [2.000] 8.7018 [0.000] 8.9055 [0.000] -[kpt 5 11 2] 12.5519 [0.000] 12.6159 [0.000] 12.9782 [0.000] 15.0368 [0.000] 19.5398 [0.000] -[kpt 5 11 3] 20.3632 [0.000] 20.9138 [0.000] 22.2555 [0.000] 22.6196 [0.000] 22.6262 [0.000] -[kpt 5 11 4] 24.0059 [0.000] 25.2792 [0.000] 26.6221 [0.000] 26.6710 [0.000] +[kpt 5 9 0] -11.3677 [2.000] -11.3410 [2.000] -5.8054 [2.000] -5.7905 [2.000] -1.1586 [2.000] +[kpt 5 9 1] -1.1546 [2.000] 0.8562 [2.000] 1.1799 [2.000] 8.6286 [0.000] 8.8209 [0.000] +[kpt 5 9 2] 12.4717 [0.000] 12.5408 [0.000] 12.8756 [0.000] 14.8859 [0.000] 19.4586 [0.000] +[kpt 5 9 3] 20.2192 [0.000] 20.7055 [0.000] 22.1155 [0.000] 22.5469 [0.000] 22.5531 [0.000] +[kpt 5 9 4] 23.8233 [0.000] 25.1166 [0.000] 26.4093 [0.000] 26.6175 [0.000] Total charge in supercell = 16.00000000 stress Kinetic term in unit of kbar - 10929.067711 0.000000 0.000000 - 0.000000 10929.067711 0.000000 - 0.000000 0.000000 12083.396164 + 10840.641520 0.000000 -0.000000 + 0.000000 10840.641520 0.000000 + -0.000000 0.000000 11985.557907 stress Loc term in unit of kbar - -24906.594269 -0.000000 0.000000 - -0.000000 -24906.594269 -0.000000 - 0.000000 -0.000000 28172.458942 + -25113.942431 0.001879 0.000004 + 0.001879 -25113.943915 0.000001 + 0.000004 0.000001 28353.738912 stress Nonlocal term in unit of kbar - -1103.979327 0.000000 -0.000000 - 0.000000 -1103.979327 -0.000000 - 0.000000 0.000000 -932.775288 + -1094.995552 -0.000000 -0.000000 + 0.000000 -1094.995552 -0.000000 + -0.000000 -0.000000 -925.079771 stress Hartree term in unit of kbar - 9747.974414 -0.000000 0.000000 - -0.000000 9747.974414 -0.000000 - 0.000000 0.000000 -8909.084208 + 9851.249912 -0.001317 -0.000001 + -0.001317 9851.252427 -0.000001 + -0.000001 -0.000001 -9019.190891 stress XC term in unit of kbar - -818.185849 0.000000 0.000000 - 0.000000 -818.185849 0.000000 - 0.000000 0.000000 -818.185849 + -811.379874 0.000000 0.000000 + 0.000000 -811.379874 0.000000 + 0.000000 0.000000 -811.379874 stress XC gradcorr in unit of kbar - -47.933548 -0.008880 -0.009388 - -0.008880 -47.964326 -0.016245 - -0.009388 -0.016245 -150.804414 + -47.540548 -0.008845 -0.009227 + -0.008845 -47.571019 -0.015968 + -0.009227 -0.015968 -149.686294 stress XC Nlcc in unit of kbar - -1648.056126 -0.006828 -0.007200 - -0.006828 -1648.077184 -0.012482 - -0.007200 -0.012482 -1609.369113 + -1634.721960 -0.005815 -0.007081 + -0.005815 -1634.741065 -0.012276 + -0.007081 -0.012276 -1596.335063 stress Ewald term in unit of kbar - 7847.860258 0.000000 0.000000 - 0.000000 7847.860258 0.000000 - 0.000000 0.000000 -27834.616291 + 8011.065273 0.000000 -0.000000 + 0.000000 8011.065273 -0.000000 + -0.000000 -0.000000 -27836.537294 stress total in unit of kbar - 0.127345 -0.000000 0.000000 - -0.000000 0.127345 0.000000 - 0.000000 0.000000 1.019943 - volume and energy per atom = 10.77300501 -163.95134065 eV + 0.352067 0.000000 0.000000 + 0.000000 0.352067 0.000000 + 0.000000 0.000000 1.087632 + volume and energy per atom = 10.86080814 -163.96561652 eV - Vdd took 0.000111 seconds + Vdd took 0.000078 seconds WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.9 Mb -WriteData: writing took 0.0 seconds, writing speed 69.743 Mbps -WriteRestart: writing took 0.0 seconds +WriteData: total size of each of the 16 files = 2.8 Mb +WriteData: writing took 0.0 seconds, writing speed 68.230 Mbps +WriteRestart: writing took 0.1 seconds @@ -6000,8 +6148,8 @@ WriteRestart: writing took 0.0 seconds Charge analysis using: Voronoi Deformation Density @ION Ion Species X Y Z Charge FX FY FZ Movable -@ION 1 C 0.3867642 0.6698952 3.1634215 -0.007 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 2 C 0.3867642 3.3494759 3.1634215 0.008 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 1 C 0.3867642 0.6698952 3.1634215 -0.003 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 2 C 0.3867642 3.3494759 3.1634215 0.004 0.0000000 0.0000000 0.0000000 1 1 1 @ION 3 C 0.3867642 0.6698952 9.4902644 -0.007 0.0000000 0.0000000 0.0000000 1 1 1 @ION 4 C 2.7073492 2.0096856 9.4902644 0.006 0.0000000 0.0000000 0.0000000 1 1 1 @@ -6014,148 +6162,127 @@ WriteRestart: writing took 0.0 seconds max FZ = 0.00000000 Ha/a0 (ion 1) max F[x,y,z] = 0.00000000 Ha/a0 max |F| = 0.00000000 Ha/a0 (ion 1) -[ 10 11 100 95 ] write_force.cpp: tolerance = 0.00250000 Ha/a0 +[ 10 9 110 67 ] write_force.cpp: tolerance = 0.00250000 Ha/a0 cell forces (Ha/bohr) - 0.0000270 -0.0000000 0.0000000 - -0.0000135 0.0000234 0.0000000 - 0.0000000 0.0000000 0.0000652 + 0.0000753 0.0000000 0.0000000 + -0.0000376 0.0000652 0.0000000 + 0.0000000 0.0000000 0.0000696 WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.9 Mb -WriteData: writing took 0.0 seconds, writing speed 69.501 Mbps -WriteRestart: writing took 0.0 seconds +WriteData: total size of each of the 16 files = 2.8 Mb +WriteData: writing took 0.0 seconds, writing speed 69.316 Mbps +WriteRestart: writing took 0.1 seconds spin flag =0 read_data: psi grid = 24 24 72 -read_data: pe grid = 3 2 2 -read_data: grid_size = 3456 +read_data: pe grid = 4 2 2 +read_data: grid_size = 2592 read_data: fine = 2 2 2 -read_data: fgrid_size = 27648 +read_data: fgrid_size = 20736 read_data: gamma = 0 read_data: nk = 6 read_data: ns = 24 relax: ---------- [rlx: 11/20] ---------- -bfgs: New volume = 297.937401 +bfgs: New volume = 301.796184 - lattice a0: 4.66191659 -0.00000000 0.00000000 - lattice a1: -2.33095830 4.03733820 0.00000000 - lattice a2: 0.00000000 0.00000000 15.82943427 + lattice a0: 4.66194701 0.00000000 0.00000000 + lattice a1: -2.33097351 4.03736455 0.00000000 + lattice a2: 0.00000000 0.00000000 16.03424243 bfgs: step accepted - bfgs: energy error = 1.577055e-03 + bfgs: energy error = 3.518413e-05 bfgs: gradient error = 0.000000e+00 - bfgs: cell grad error = 6.933433e-06 -Davidson converged in 2 steps + bfgs: cell grad error = 7.393571e-06 Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps Davidson converged in 2 steps +Davidson converged in 3 steps Davidson converged in 2 steps -FERMI ENERGY = 3.73042673 eV -@@ EIGENVALUE SUM = -2.601994 Ha -@@ ION_ION = -11.324753 Ha -@@ ELECTROSTATIC = -10.981239 Ha -@@ VXC = -9.379468 Ha -@@ EXC = -8.572369 Ha -@@ TOTAL ENERGY = -24.100888 Ha +FERMI ENERGY = 3.63447266 eV +@@ EIGENVALUE SUM = -2.658496 Ha +@@ ION_ION = -10.960213 Ha +@@ ELECTROSTATIC = -11.291177 Ha +@@ VXC = -9.383996 Ha +@@ EXC = -8.576152 Ha +@@ TOTAL ENERGY = -24.102043 Ha @@ estimated error = **************** -Charge normalization constant: 1.000000 +Charge normalization constant -1.0: -5.551115e-15 Charge density mixing: Pulay KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 0 0] -13.6986 [2.000] -13.6712 [2.000] -1.7329 [2.000] -1.5301 [2.000] -1.5272 [2.000] -[kpt 0 0 1] -1.3763 [2.000] -0.4441 [2.000] -0.4421 [2.000] 9.7192 [0.000] 11.9063 [0.000] -[kpt 0 0 2] 12.9043 [0.000] 12.9560 [0.000] 14.0010 [0.000] 14.0382 [0.000] 15.6242 [0.000] -[kpt 0 0 3] 15.6358 [0.000] 17.9909 [0.000] 19.9152 [0.000] 19.9668 [0.000] 21.3716 [0.000] -[kpt 0 0 4] 25.5249 [0.000] 25.9921 [0.000] 28.5450 [0.000] 28.8421 [0.000] +[kpt 0 0 0] -13.7987 [2.000] -13.7746 [2.000] -1.8248 [2.000] -1.6006 [2.000] -1.5981 [2.000] +[kpt 0 0 1] -1.4967 [2.000] -0.5599 [2.000] -0.5580 [2.000] 9.5540 [0.000] 11.6659 [0.000] +[kpt 0 0 2] 12.8135 [0.000] 12.8600 [0.000] 13.8925 [0.000] 13.9311 [0.000] 15.5162 [0.000] +[kpt 0 0 3] 15.5267 [0.000] 17.5637 [0.000] 19.8455 [0.000] 19.8932 [0.000] 20.9514 [0.000] +[kpt 0 0 4] 25.3612 [0.000] 25.7669 [0.000] 28.4376 [0.000] 28.7140 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 0 0] -10.1951 [2.000] -10.1760 [2.000] -7.3443 [2.000] -7.3306 [2.000] -2.7469 [2.000] -[kpt 1 0 1] -2.7411 [2.000] 2.0738 [2.000] 2.2883 [2.000] 6.8835 [0.000] 7.0355 [0.000] -[kpt 1 0 2] 13.6975 [0.000] 13.7540 [0.000] 14.3960 [0.000] 15.8366 [0.000] 17.6233 [0.000] -[kpt 1 0 3] 18.1525 [0.000] 19.7941 [0.000] 20.6840 [0.000] 22.2058 [0.000] 22.9608 [0.000] -[kpt 1 0 4] 23.9443 [0.000] 25.3606 [0.000] 26.3923 [0.000] 26.8812 [0.000] +[kpt 1 0 0] -10.2818 [2.000] -10.2649 [2.000] -7.4894 [2.000] -7.4771 [2.000] -2.7969 [2.000] +[kpt 1 0 1] -2.7919 [2.000] 1.9916 [2.000] 2.1895 [2.000] 6.7669 [0.000] 6.9083 [0.000] +[kpt 1 0 2] 13.6483 [0.000] 13.6983 [0.000] 14.2492 [0.000] 15.6555 [0.000] 17.4981 [0.000] +[kpt 1 0 3] 18.0188 [0.000] 19.5790 [0.000] 20.4519 [0.000] 21.9336 [0.000] 22.7723 [0.000] +[kpt 1 0 4] 23.6639 [0.000] 25.1310 [0.000] 26.1983 [0.000] 26.7498 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 0 0] -12.2578 [2.000] -12.2337 [2.000] -4.3186 [2.000] -4.3098 [2.000] -1.9609 [2.000] -[kpt 2 0 1] -1.9562 [2.000] -0.0555 [2.000] 0.2631 [2.000] 9.8832 [0.000] 9.9865 [0.000] -[kpt 2 0 2] 11.6103 [0.000] 13.5844 [0.000] 14.0942 [0.000] 14.1308 [0.000] 17.9361 [0.000] -[kpt 2 0 3] 18.1140 [0.000] 19.2379 [0.000] 20.0040 [0.000] 22.1515 [0.000] 22.7360 [0.000] -[kpt 2 0 4] 23.2845 [0.000] 24.9785 [0.000] 25.6148 [0.000] 26.7970 [0.000] +[kpt 2 0 0] -12.3565 [2.000] -12.3353 [2.000] -4.4914 [2.000] -4.4840 [2.000] -1.9730 [2.000] +[kpt 2 0 1] -1.9690 [2.000] -0.1411 [2.000] 0.1522 [2.000] 9.7654 [0.000] 9.8591 [0.000] +[kpt 2 0 2] 11.4549 [0.000] 13.3823 [0.000] 14.0339 [0.000] 14.0730 [0.000] 17.8720 [0.000] +[kpt 2 0 3] 18.0427 [0.000] 18.8793 [0.000] 19.8409 [0.000] 21.9807 [0.000] 22.5488 [0.000] +[kpt 2 0 4] 23.0859 [0.000] 24.5813 [0.000] 25.3981 [0.000] 26.6209 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 0 0] -14.4300 [2.000] -14.4010 [2.000] -2.6056 [2.000] -2.2331 [2.000] 0.2934 [2.000] -[kpt 3 0 1] 0.2965 [2.000] 0.9681 [2.000] 0.9702 [2.000] 8.7673 [0.000] 11.0249 [0.000] -[kpt 3 0 2] 13.1851 [0.000] 13.2050 [0.000] 14.6161 [0.000] 14.6201 [0.000] 14.9076 [0.000] -[kpt 3 0 3] 14.9440 [0.000] 17.1999 [0.000] 17.9351 [0.000] 17.9635 [0.000] 21.3173 [0.000] -[kpt 3 0 4] 28.2184 [0.000] 28.3477 [0.000] 29.0265 [0.000] 30.4295 [0.000] +[kpt 3 0 0] -14.5298 [2.000] -14.5042 [2.000] -2.6964 [2.000] -2.3535 [2.000] 0.1615 [2.000] +[kpt 3 0 1] 0.1641 [2.000] 0.9134 [2.000] 0.9150 [2.000] 8.6004 [0.000] 10.7794 [0.000] +[kpt 3 0 2] 13.1055 [0.000] 13.1252 [0.000] 14.5105 [0.000] 14.5140 [0.000] 14.8091 [0.000] +[kpt 3 0 3] 14.8415 [0.000] 16.7595 [0.000] 17.8328 [0.000] 17.8589 [0.000] 20.8022 [0.000] +[kpt 3 0 4] 28.1204 [0.000] 28.2410 [0.000] 28.8698 [0.000] 30.3578 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 0 0] -8.6697 [2.000] -8.6609 [2.000] -7.7774 [2.000] -7.7731 [2.000] -5.0327 [2.000] -[kpt 4 0 1] -5.0243 [2.000] 3.6196 [2.000] 3.7304 [2.000] 5.6800 [0.000] 5.6816 [0.000] -[kpt 4 0 2] 15.4977 [0.000] 15.6079 [0.000] 16.6556 [0.000] 16.9727 [0.000] 17.0785 [0.000] -[kpt 4 0 3] 17.3435 [0.000] 19.1033 [0.000] 19.9735 [0.000] 21.4800 [0.000] 22.1606 [0.000] -[kpt 4 0 4] 23.1588 [0.000] 23.8202 [0.000] 24.1397 [0.000] 24.8598 [0.000] +[kpt 4 0 0] -8.7423 [2.000] -8.7346 [2.000] -7.9173 [2.000] -7.9135 [2.000] -5.1052 [2.000] +[kpt 4 0 1] -5.0979 [2.000] 3.5335 [2.000] 3.6345 [2.000] 5.5668 [0.000] 5.5700 [0.000] +[kpt 4 0 2] 15.3911 [0.000] 15.5078 [0.000] 16.5609 [0.000] 16.8575 [0.000] 16.9850 [0.000] +[kpt 4 0 3] 17.2071 [0.000] 18.9175 [0.000] 19.7789 [0.000] 21.2752 [0.000] 21.9979 [0.000] +[kpt 4 0 4] 22.9509 [0.000] 23.5474 [0.000] 23.9310 [0.000] 24.5800 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 0 0] -11.5503 [2.000] -11.5277 [2.000] -5.9918 [2.000] -5.9792 [2.000] -1.3538 [2.000] -[kpt 5 0 1] -1.3506 [2.000] 0.7019 [2.000] 0.9906 [2.000] 8.4647 [0.000] 8.6350 [0.000] -[kpt 5 0 2] 12.2836 [0.000] 12.3527 [0.000] 12.6747 [0.000] 14.5995 [0.000] 19.2985 [0.000] -[kpt 5 0 3] 19.8776 [0.000] 20.3493 [0.000] 21.8136 [0.000] 22.3487 [0.000] 22.3543 [0.000] -[kpt 5 0 4] 23.4609 [0.000] 24.7710 [0.000] 26.0005 [0.000] 26.4953 [0.000] +[kpt 5 0 0] -11.6487 [2.000] -11.6289 [2.000] -6.1077 [2.000] -6.0967 [2.000] -1.4270 [2.000] +[kpt 5 0 1] -1.4242 [2.000] 0.6122 [2.000] 0.8775 [2.000] 8.3614 [0.000] 8.5175 [0.000] +[kpt 5 0 2] 12.1902 [0.000] 12.2749 [0.000] 12.5335 [0.000] 14.3799 [0.000] 19.1828 [0.000] +[kpt 5 0 3] 19.5750 [0.000] 20.1349 [0.000] 21.5976 [0.000] 22.2562 [0.000] 22.2608 [0.000] +[kpt 5 0 4] 23.1968 [0.000] 24.5098 [0.000] 25.7117 [0.000] 26.4246 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 11/20 scf: 0/20 step time: 0.75 scf time: 0.84 secs RMS[dV]: 4.11e-02 ] + quench: [md: 11/20 scf: 0/20 step time: 0.51 scf time: 0.57 secs RMS[dV]: 5.05e-02 ] -average potential = 9.87e-17 -Davidson converged in 3 steps -Davidson converged in 4 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 5 steps -Davidson converged in 4 steps - -FERMI ENERGY = 3.73374676 eV -@@ EIGENVALUE SUM = -2.599063 Ha -@@ ION_ION = -11.324753 Ha -@@ ELECTROSTATIC = -10.984407 Ha -@@ VXC = -9.380224 Ha -@@ EXC = -8.572944 Ha -@@ TOTAL ENERGY = -24.100943 Ha -@@ estimated error = 2.92e-05 Ha -Charge normalization constant: 1.000000 -Charge density mixing: Pulay - quench: [md: 11/20 scf: 1/20 step time: 1.05 scf time: 1.89 secs RMS[dV]: 1.74e-03 ] - - -average potential = 1.11e-16 +average potential = -1.92e-17 Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps @@ -6163,62 +6290,62 @@ Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -FERMI ENERGY = 3.73972989 eV -@@ EIGENVALUE SUM = -2.594436 Ha -@@ ION_ION = -11.324753 Ha -@@ ELECTROSTATIC = -10.989278 Ha -@@ VXC = -9.381423 Ha -@@ EXC = -8.573896 Ha -@@ TOTAL ENERGY = -24.100939 Ha -@@ estimated error = 2.59e-05 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 3.63494726 eV +@@ EIGENVALUE SUM = -2.657505 Ha +@@ ION_ION = -10.960213 Ha +@@ ELECTROSTATIC = -11.292223 Ha +@@ VXC = -9.383943 Ha +@@ EXC = -8.576059 Ha +@@ TOTAL ENERGY = -24.102057 Ha +@@ estimated error = 2.44e-03 Ha +Charge normalization constant -1.0: -1.110223e-15 Charge density mixing: Pulay - quench: [md: 11/20 scf: 2/20 step time: 0.62 scf time: 2.51 secs RMS[dV]: 1.58e-03 ] + quench: [md: 11/20 scf: 1/20 step time: 0.39 scf time: 0.96 secs RMS[dV]: 6.64e-03 ] -average potential = 1.15e-16 +average potential = 1.70e-16 +Davidson converged in 1 steps +Davidson converged in 1 steps Davidson converged in 1 steps -Davidson incomplete convergence steps = 8 Davidson converged in 1 steps Davidson converged in 1 steps -Davidson converged in 2 steps Davidson converged in 1 steps -FERMI ENERGY = 3.76345012 eV -@@ EIGENVALUE SUM = -2.576105 Ha -@@ ION_ION = -11.324753 Ha -@@ ELECTROSTATIC = -11.008589 Ha -@@ VXC = -9.386169 Ha -@@ EXC = -8.577658 Ha -@@ TOTAL ENERGY = -24.100935 Ha -@@ estimated error = 1.64e-05 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 3.64355628 eV +@@ EIGENVALUE SUM = -2.646250 Ha +@@ ION_ION = -10.960213 Ha +@@ ELECTROSTATIC = -11.304476 Ha +@@ VXC = -9.385665 Ha +@@ EXC = -8.577180 Ha +@@ TOTAL ENERGY = -24.102453 Ha +@@ estimated error = 1.98e-03 Ha +Charge normalization constant -1.0: 1.110223e-15 Charge density mixing: Pulay - quench: [md: 11/20 scf: 3/20 step time: 0.74 scf time: 3.25 secs RMS[dV]: 1.77e-03 ] + quench: [md: 11/20 scf: 2/20 step time: 0.43 scf time: 1.39 secs RMS[dV]: 6.65e-03 ] -average potential = 1.27e-16 -Davidson converged in 2 steps -Davidson converged in 3 steps -Davidson converged in 3 steps -Davidson converged in 2 steps -Davidson converged in 3 steps -Davidson converged in 3 steps +average potential = 2.47e-17 +Davidson converged in 4 steps +Davidson incomplete convergence steps = 8 +Davidson converged in 5 steps +Davidson converged in 5 steps +Davidson converged in 6 steps +Davidson converged in 5 steps -FERMI ENERGY = 3.76477612 eV -@@ EIGENVALUE SUM = -2.575035 Ha -@@ ION_ION = -11.324753 Ha -@@ ELECTROSTATIC = -11.009709 Ha -@@ VXC = -9.386462 Ha -@@ EXC = -8.577899 Ha -@@ TOTAL ENERGY = -24.100935 Ha -@@ estimated error = 4.91e-07 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 3.64338309 eV +@@ EIGENVALUE SUM = -2.646271 Ha +@@ ION_ION = -10.960213 Ha +@@ ELECTROSTATIC = -11.304486 Ha +@@ VXC = -9.385651 Ha +@@ EXC = -8.577171 Ha +@@ TOTAL ENERGY = -24.102489 Ha +@@ estimated error = 1.02e-06 Ha +Charge normalization constant -1.0: 1.110223e-15 Charge density mixing: Pulay - quench: [md: 11/20 scf: 4/20 step time: 0.85 scf time: 4.10 secs RMS[dV]: 1.51e-04 ] + quench: [md: 11/20 scf: 3/20 step time: 0.90 scf time: 2.28 secs RMS[dV]: 2.15e-04 ] -average potential = 1.93e-16 +average potential = -1.10e-17 Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps @@ -6226,297 +6353,255 @@ Davidson converged in 1 steps Davidson converged in 1 steps Davidson converged in 1 steps -FERMI ENERGY = 3.76313951 eV -@@ EIGENVALUE SUM = -2.576523 Ha -@@ ION_ION = -11.324753 Ha -@@ ELECTROSTATIC = -11.008172 Ha -@@ VXC = -9.386004 Ha -@@ EXC = -8.577490 Ha -@@ TOTAL ENERGY = -24.100935 Ha -@@ estimated error = 9.87e-07 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 3.64330137 eV +@@ EIGENVALUE SUM = -2.646310 Ha +@@ ION_ION = -10.960213 Ha +@@ ELECTROSTATIC = -11.304423 Ha +@@ VXC = -9.385617 Ha +@@ EXC = -8.577161 Ha +@@ TOTAL ENERGY = -24.102490 Ha +@@ estimated error = 3.41e-07 Ha +Charge normalization constant -1.0: -4.440892e-16 +Charge density mixing: Pulay + quench: [md: 11/20 scf: 4/20 step time: 0.34 scf time: 2.62 secs RMS[dV]: 1.15e-04 ] + + +average potential = -1.21e-16 +Davidson converged in 2 steps +Davidson converged in 1 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps +Davidson converged in 2 steps + +FERMI ENERGY = 3.64283594 eV +@@ EIGENVALUE SUM = -2.646538 Ha +@@ ION_ION = -10.960213 Ha +@@ ELECTROSTATIC = -11.304059 Ha +@@ VXC = -9.385423 Ha +@@ EXC = -8.577109 Ha +@@ TOTAL ENERGY = -24.102495 Ha +@@ estimated error = 2.51e-07 Ha +Charge normalization constant -1.0: 8.881784e-16 Charge density mixing: Pulay KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 5 0] -13.6548 [2.000] -13.6272 [2.000] -1.7044 [2.000] -1.4803 [2.000] -1.4772 [2.000] -[kpt 0 5 1] -1.3456 [2.000] -0.3936 [2.000] -0.3915 [2.000] 9.7218 [0.000] 11.9123 [0.000] -[kpt 0 5 2] 12.9410 [0.000] 12.9931 [0.000] 14.0454 [0.000] 14.0832 [0.000] 15.6701 [0.000] -[kpt 0 5 3] 15.6818 [0.000] 18.0025 [0.000] 19.9608 [0.000] 20.0130 [0.000] 21.3876 [0.000] -[kpt 0 5 4] 25.5373 [0.000] 25.9987 [0.000] 28.5632 [0.000] 28.8581 [0.000] +[kpt 0 5 0] -13.7742 [2.000] -13.7500 [2.000] -1.8097 [2.000] -1.5970 [2.000] -1.5944 [2.000] +[kpt 0 5 1] -1.4805 [2.000] -0.5124 [2.000] -0.5106 [2.000] 9.5557 [0.000] 11.6707 [0.000] +[kpt 0 5 2] 12.8269 [0.000] 12.8735 [0.000] 13.9252 [0.000] 13.9632 [0.000] 15.5497 [0.000] +[kpt 0 5 3] 15.5600 [0.000] 17.5680 [0.000] 19.8461 [0.000] 19.8941 [0.000] 20.9640 [0.000] +[kpt 0 5 4] 25.3625 [0.000] 25.7570 [0.000] 28.4455 [0.000] 28.7156 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 5 0] -10.1498 [2.000] -10.1306 [2.000] -7.2978 [2.000] -7.2840 [2.000] -2.6976 [2.000] -[kpt 1 5 1] -2.6917 [2.000] 2.1048 [2.000] 2.3208 [2.000] 6.9143 [0.000] 7.0669 [0.000] -[kpt 1 5 2] 13.7388 [0.000] 13.7951 [0.000] 14.4012 [0.000] 15.8463 [0.000] 17.6329 [0.000] -[kpt 1 5 3] 18.1656 [0.000] 19.8113 [0.000] 20.7123 [0.000] 22.2237 [0.000] 23.0010 [0.000] -[kpt 1 5 4] 23.9600 [0.000] 25.3777 [0.000] 26.3664 [0.000] 26.8914 [0.000] +[kpt 1 5 0] -10.2696 [2.000] -10.2527 [2.000] -7.4137 [2.000] -7.4017 [2.000] -2.8150 [2.000] +[kpt 1 5 1] -2.8100 [2.000] 1.9952 [2.000] 2.1924 [2.000] 6.8043 [0.000] 6.9440 [0.000] +[kpt 1 5 2] 13.6221 [0.000] 13.6723 [0.000] 14.2525 [0.000] 15.6650 [0.000] 17.5069 [0.000] +[kpt 1 5 3] 18.0154 [0.000] 19.5850 [0.000] 20.4936 [0.000] 21.9526 [0.000] 22.8327 [0.000] +[kpt 1 5 4] 23.6716 [0.000] 25.1147 [0.000] 26.1261 [0.000] 26.7193 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 5 0] -12.2135 [2.000] -12.1892 [2.000] -4.2704 [2.000] -4.2616 [2.000] -1.9113 [2.000] -[kpt 2 5 1] -1.9065 [2.000] -0.0262 [2.000] 0.2944 [2.000] 9.9169 [0.000] 10.0206 [0.000] -[kpt 2 5 2] 11.6133 [0.000] 13.5937 [0.000] 14.1351 [0.000] 14.1734 [0.000] 17.9784 [0.000] -[kpt 2 5 3] 18.1589 [0.000] 19.2522 [0.000] 20.0219 [0.000] 22.1717 [0.000] 22.7632 [0.000] -[kpt 2 5 4] 23.3245 [0.000] 24.9866 [0.000] 25.6320 [0.000] 26.7998 [0.000] +[kpt 2 5 0] -12.3331 [2.000] -12.3118 [2.000] -4.3873 [2.000] -4.3797 [2.000] -2.0310 [2.000] +[kpt 2 5 1] -2.0269 [2.000] -0.1327 [2.000] 0.1610 [2.000] 9.8046 [0.000] 9.8980 [0.000] +[kpt 2 5 2] 11.4532 [0.000] 13.3759 [0.000] 14.0130 [0.000] 14.0511 [0.000] 17.8623 [0.000] +[kpt 2 5 3] 18.0347 [0.000] 18.8850 [0.000] 19.8255 [0.000] 22.0093 [0.000] 22.5936 [0.000] +[kpt 2 5 4] 23.1628 [0.000] 24.6147 [0.000] 25.4422 [0.000] 26.6090 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 5 0] -14.3865 [2.000] -14.3572 [2.000] -2.5775 [2.000] -2.2028 [2.000] 0.3444 [2.000] -[kpt 3 5 1] 0.3476 [2.000] 1.0199 [2.000] 1.0220 [2.000] 8.7697 [0.000] 11.0308 [0.000] -[kpt 3 5 2] 13.2305 [0.000] 13.2507 [0.000] 14.6636 [0.000] 14.6677 [0.000] 14.9469 [0.000] -[kpt 3 5 3] 14.9834 [0.000] 17.2108 [0.000] 17.9789 [0.000] 18.0077 [0.000] 21.3293 [0.000] -[kpt 3 5 4] 28.2513 [0.000] 28.3814 [0.000] 29.0264 [0.000] 30.4416 [0.000] +[kpt 3 5 0] -14.5058 [2.000] -14.4801 [2.000] -2.6823 [2.000] -2.3382 [2.000] 0.2240 [2.000] +[kpt 3 5 1] 0.2266 [2.000] 0.9030 [2.000] 0.9048 [2.000] 8.6009 [0.000] 10.7822 [0.000] +[kpt 3 5 2] 13.1111 [0.000] 13.1312 [0.000] 14.5473 [0.000] 14.5509 [0.000] 14.8304 [0.000] +[kpt 3 5 3] 14.8629 [0.000] 16.7633 [0.000] 17.8605 [0.000] 17.8868 [0.000] 20.8045 [0.000] +[kpt 3 5 4] 28.1367 [0.000] 28.2556 [0.000] 28.8214 [0.000] 30.3543 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 5 0] -8.6236 [2.000] -8.6148 [2.000] -7.7311 [2.000] -7.7267 [2.000] -4.9853 [2.000] -[kpt 4 5 1] -4.9769 [2.000] 3.6516 [2.000] 3.7631 [2.000] 5.7118 [0.000] 5.7134 [0.000] -[kpt 4 5 2] 15.5114 [0.000] 15.6208 [0.000] 16.6797 [0.000] 16.9945 [0.000] 17.1175 [0.000] -[kpt 4 5 3] 17.3572 [0.000] 19.1238 [0.000] 20.0001 [0.000] 21.5009 [0.000] 22.1850 [0.000] -[kpt 4 5 4] 23.1749 [0.000] 23.8378 [0.000] 24.1677 [0.000] 24.8659 [0.000] +[kpt 4 5 0] -8.7396 [2.000] -8.7319 [2.000] -7.8482 [2.000] -7.8444 [2.000] -5.1046 [2.000] +[kpt 4 5 1] -5.0973 [2.000] 3.5417 [2.000] 3.6428 [2.000] 5.5936 [0.000] 5.5954 [0.000] +[kpt 4 5 2] 15.3942 [0.000] 15.5120 [0.000] 16.5624 [0.000] 16.8658 [0.000] 16.9861 [0.000] +[kpt 4 5 3] 17.2144 [0.000] 18.9314 [0.000] 19.7950 [0.000] 21.2919 [0.000] 22.0130 [0.000] +[kpt 4 5 4] 22.9614 [0.000] 23.5536 [0.000] 23.9438 [0.000] 24.5776 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 5 0] -11.5057 [2.000] -11.4829 [2.000] -5.9447 [2.000] -5.9321 [2.000] -1.3032 [2.000] -[kpt 5 5 1] -1.2999 [2.000] 0.7318 [2.000] 1.0223 [2.000] 8.4963 [0.000] 8.6676 [0.000] -[kpt 5 5 2] 12.3153 [0.000] 12.3935 [0.000] 12.6882 [0.000] 14.6069 [0.000] 19.3112 [0.000] -[kpt 5 5 3] 19.8925 [0.000] 20.3642 [0.000] 21.8436 [0.000] 22.3993 [0.000] 22.4050 [0.000] -[kpt 5 5 4] 23.4784 [0.000] 24.7966 [0.000] 26.0196 [0.000] 26.5071 [0.000] +[kpt 5 5 0] -11.6254 [2.000] -11.6055 [2.000] -6.0649 [2.000] -6.0540 [2.000] -1.4199 [2.000] +[kpt 5 5 1] -1.4170 [2.000] 0.6242 [2.000] 0.8899 [2.000] 8.3848 [0.000] 8.5408 [0.000] +[kpt 5 5 2] 12.1879 [0.000] 12.2768 [0.000] 12.5400 [0.000] 14.3849 [0.000] 19.1909 [0.000] +[kpt 5 5 3] 19.5785 [0.000] 20.1413 [0.000] 21.6182 [0.000] 22.2828 [0.000] 22.2880 [0.000] +[kpt 5 5 4] 23.2070 [0.000] 24.5321 [0.000] 25.7278 [0.000] 26.4210 [0.000] Total charge in supercell = 16.00000000 - quench: [md: 11/20 scf: 5/20 step time: 0.60 scf time: 4.70 secs RMS[dV]: 5.36e-04 ] - - -average potential = -2.74e-17 -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps - -FERMI ENERGY = 3.76288815 eV -@@ EIGENVALUE SUM = -2.576807 Ha -@@ ION_ION = -11.324753 Ha -@@ ELECTROSTATIC = -11.007885 Ha -@@ VXC = -9.385901 Ha -@@ EXC = -8.577391 Ha -@@ TOTAL ENERGY = -24.100935 Ha -@@ estimated error = 1.59e-07 Ha -Charge normalization constant: 1.000000 -Charge density mixing: Pulay - quench: [md: 11/20 scf: 6/20 step time: 0.60 scf time: 5.30 secs RMS[dV]: 2.35e-04 ] - - -average potential = -7.95e-17 -Davidson converged in 1 steps -Davidson converged in 2 steps -Davidson converged in 2 steps -Davidson converged in 1 steps -Davidson converged in 3 steps -Davidson converged in 2 steps - -FERMI ENERGY = 3.76253103 eV -@@ EIGENVALUE SUM = -2.577138 Ha -@@ ION_ION = -11.324753 Ha -@@ ELECTROSTATIC = -11.007544 Ha -@@ VXC = -9.385797 Ha -@@ EXC = -8.577297 Ha -@@ TOTAL ENERGY = -24.100935 Ha -@@ estimated error = 4.21e-08 Ha -Charge normalization constant: 1.000000 -Charge density mixing: Pulay - quench: [md: 11/20 scf: 7/20 step time: 0.69 scf time: 5.99 secs RMS[dV]: 1.05e-04 ] + quench: [md: 11/20 scf: 5/20 step time: 0.38 scf time: 2.99 secs RMS[dV]: 4.51e-04 ] -average potential = 1.37e-17 -Davidson converged in 3 steps +average potential = -4.39e-17 Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps Davidson converged in 3 steps +Davidson converged in 4 steps Davidson converged in 3 steps -FERMI ENERGY = 3.76248763 eV -@@ EIGENVALUE SUM = -2.577177 Ha -@@ ION_ION = -11.324753 Ha -@@ ELECTROSTATIC = -11.007504 Ha -@@ VXC = -9.385785 Ha -@@ EXC = -8.577286 Ha -@@ TOTAL ENERGY = -24.100935 Ha -@@ estimated error = 3.10e-09 Ha -Charge normalization constant: 1.000000 -Charge density mixing: Pulay - quench: [md: 11/20 scf: 8/20 step time: 0.85 scf time: 6.83 secs RMS[dV]: 1.35e-05 ] - - -average potential = 1.00e-16 -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps -Davidson converged in 1 steps - -FERMI ENERGY = 3.76247942 eV -@@ EIGENVALUE SUM = -2.577188 Ha -@@ ION_ION = -11.324753 Ha -@@ ELECTROSTATIC = -11.007494 Ha -@@ VXC = -9.385780 Ha -@@ EXC = -8.577280 Ha -@@ TOTAL ENERGY = -24.100935 Ha -@@ estimated error = 1.12e-09 Ha -Charge normalization constant: 1.000000 +FERMI ENERGY = 3.64284444 eV +@@ EIGENVALUE SUM = -2.646529 Ha +@@ ION_ION = -10.960213 Ha +@@ ELECTROSTATIC = -11.304062 Ha +@@ VXC = -9.385417 Ha +@@ EXC = -8.577108 Ha +@@ TOTAL ENERGY = -24.102495 Ha +@@ estimated error = 5.95e-09 Ha +Charge normalization constant -1.0: -2.220446e-15 Charge density mixing: Pulay - quench: [md: 11/20 scf: 9/20 step time: 0.64 scf time: 7.47 secs RMS[dV]: 1.76e-05 ] + quench: [md: 11/20 scf: 6/20 step time: 0.59 scf time: 3.58 secs RMS[dV]: 4.88e-05 ] - Convergence criterion reached: Energy variation (5.05e-10) is lower than threshold (1.00e-09) + Convergence criterion reached: Energy variation (2.07e-10) is lower than threshold (1.00e-09) potential convergence has been achieved. stopping ... -[ 11 10 110 103 ] Quench.cpp: final total energy = -24.10093469 Ha +[ 11 7 117 71 ] Quench.cpp: final total energy = -24.10249534 Ha KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 0]: 0.125000 0.125000 0.250000 -[kpt 0 10 0] -13.6559 [2.000] -13.6283 [2.000] -1.7048 [2.000] -1.4818 [2.000] -1.4787 [2.000] -[kpt 0 10 1] -1.3461 [2.000] -0.3951 [2.000] -0.3931 [2.000] 9.7231 [0.000] 11.9136 [0.000] -[kpt 0 10 2] 12.9402 [0.000] 12.9922 [0.000] 14.0443 [0.000] 14.0821 [0.000] 15.6688 [0.000] -[kpt 0 10 3] 15.6805 [0.000] 18.0028 [0.000] 19.9595 [0.000] 20.0117 [0.000] 21.3879 [0.000] -[kpt 0 10 4] 25.5374 [0.000] 25.9989 [0.000] 28.5636 [0.000] 28.8580 [0.000] +[kpt 0 7 0] -13.7742 [2.000] -13.7500 [2.000] -1.8097 [2.000] -1.5970 [2.000] -1.5944 [2.000] +[kpt 0 7 1] -1.4805 [2.000] -0.5123 [2.000] -0.5106 [2.000] 9.5557 [0.000] 11.6708 [0.000] +[kpt 0 7 2] 12.8269 [0.000] 12.8735 [0.000] 13.9252 [0.000] 13.9632 [0.000] 15.5497 [0.000] +[kpt 0 7 3] 15.5601 [0.000] 17.5680 [0.000] 19.8461 [0.000] 19.8941 [0.000] 20.9639 [0.000] +[kpt 0 7 4] 25.3621 [0.000] 25.7567 [0.000] 28.4454 [0.000] 28.7149 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 1]: 0.125000 0.375000 0.250000 -[kpt 1 10 0] -10.1510 [2.000] -10.1318 [2.000] -7.2991 [2.000] -7.2853 [2.000] -2.6990 [2.000] -[kpt 1 10 1] -2.6932 [2.000] 2.1043 [2.000] 2.3202 [2.000] 6.9138 [0.000] 7.0663 [0.000] -[kpt 1 10 2] 13.7378 [0.000] 13.7942 [0.000] 14.4023 [0.000] 15.8474 [0.000] 17.6338 [0.000] -[kpt 1 10 3] 18.1665 [0.000] 19.8113 [0.000] 20.7119 [0.000] 22.2235 [0.000] 22.9999 [0.000] -[kpt 1 10 4] 23.9598 [0.000] 25.3755 [0.000] 26.3665 [0.000] 26.8893 [0.000] +[kpt 1 7 0] -10.2696 [2.000] -10.2527 [2.000] -7.4136 [2.000] -7.4016 [2.000] -2.8150 [2.000] +[kpt 1 7 1] -2.8100 [2.000] 1.9952 [2.000] 2.1924 [2.000] 6.8043 [0.000] 6.9440 [0.000] +[kpt 1 7 2] 13.6220 [0.000] 13.6723 [0.000] 14.2525 [0.000] 15.6651 [0.000] 17.5069 [0.000] +[kpt 1 7 3] 18.0154 [0.000] 19.5850 [0.000] 20.4936 [0.000] 21.9525 [0.000] 22.8328 [0.000] +[kpt 1 7 4] 23.6712 [0.000] 25.1146 [0.000] 26.1260 [0.000] 26.7187 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 2]: 0.125000 -0.375000 0.250000 -[kpt 2 10 0] -12.2146 [2.000] -12.1903 [2.000] -4.2718 [2.000] -4.2630 [2.000] -1.9128 [2.000] -[kpt 2 10 1] -1.9080 [2.000] -0.0266 [2.000] 0.2939 [2.000] 9.9162 [0.000] 10.0198 [0.000] -[kpt 2 10 2] 11.6146 [0.000] 13.5948 [0.000] 14.1342 [0.000] 14.1724 [0.000] 17.9773 [0.000] -[kpt 2 10 3] 18.1577 [0.000] 19.2525 [0.000] 20.0225 [0.000] 22.1716 [0.000] 22.7626 [0.000] -[kpt 2 10 4] 23.3233 [0.000] 24.9861 [0.000] 25.6317 [0.000] 26.7982 [0.000] +[kpt 2 7 0] -12.3331 [2.000] -12.3118 [2.000] -4.3872 [2.000] -4.3796 [2.000] -2.0310 [2.000] +[kpt 2 7 1] -2.0269 [2.000] -0.1327 [2.000] 0.1610 [2.000] 9.8046 [0.000] 9.8980 [0.000] +[kpt 2 7 2] 11.4532 [0.000] 13.3759 [0.000] 14.0130 [0.000] 14.0511 [0.000] 17.8623 [0.000] +[kpt 2 7 3] 18.0347 [0.000] 18.8850 [0.000] 19.8255 [0.000] 22.0092 [0.000] 22.5935 [0.000] +[kpt 2 7 4] 23.1627 [0.000] 24.6140 [0.000] 25.4419 [0.000] 26.6073 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 3]: 0.125000 -0.125000 0.250000 -[kpt 3 10 0] -14.3876 [2.000] -14.3583 [2.000] -2.5779 [2.000] -2.2032 [2.000] 0.3429 [2.000] -[kpt 3 10 1] 0.3460 [2.000] 1.0183 [2.000] 1.0203 [2.000] 8.7710 [0.000] 11.0320 [0.000] -[kpt 3 10 2] 13.2293 [0.000] 13.2495 [0.000] 14.6622 [0.000] 14.6663 [0.000] 14.9460 [0.000] -[kpt 3 10 3] 14.9824 [0.000] 17.2110 [0.000] 17.9778 [0.000] 18.0066 [0.000] 21.3294 [0.000] -[kpt 3 10 4] 28.2511 [0.000] 28.3810 [0.000] 29.0259 [0.000] 30.4416 [0.000] +[kpt 3 7 0] -14.5058 [2.000] -14.4801 [2.000] -2.6823 [2.000] -2.3383 [2.000] 0.2240 [2.000] +[kpt 3 7 1] 0.2267 [2.000] 0.9030 [2.000] 0.9048 [2.000] 8.6009 [0.000] 10.7823 [0.000] +[kpt 3 7 2] 13.1112 [0.000] 13.1312 [0.000] 14.5474 [0.000] 14.5510 [0.000] 14.8304 [0.000] +[kpt 3 7 3] 14.8629 [0.000] 16.7633 [0.000] 17.8605 [0.000] 17.8868 [0.000] 20.8044 [0.000] +[kpt 3 7 4] 28.1365 [0.000] 28.2553 [0.000] 28.8211 [0.000] 30.3542 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 4]: 0.375000 0.375000 0.250000 -[kpt 4 10 0] -8.6248 [2.000] -8.6160 [2.000] -7.7323 [2.000] -7.7280 [2.000] -4.9866 [2.000] -[kpt 4 10 1] -4.9782 [2.000] 3.6510 [2.000] 3.7625 [2.000] 5.7112 [0.000] 5.7127 [0.000] -[kpt 4 10 2] 15.5123 [0.000] 15.6218 [0.000] 16.6794 [0.000] 16.9946 [0.000] 17.1165 [0.000] -[kpt 4 10 3] 17.3582 [0.000] 19.1236 [0.000] 20.0001 [0.000] 21.5007 [0.000] 22.1848 [0.000] -[kpt 4 10 4] 23.1751 [0.000] 23.8377 [0.000] 24.1666 [0.000] 24.8663 [0.000] +[kpt 4 7 0] -8.7396 [2.000] -8.7319 [2.000] -7.8482 [2.000] -7.8444 [2.000] -5.1046 [2.000] +[kpt 4 7 1] -5.0973 [2.000] 3.5417 [2.000] 3.6428 [2.000] 5.5936 [0.000] 5.5954 [0.000] +[kpt 4 7 2] 15.3942 [0.000] 15.5120 [0.000] 16.5624 [0.000] 16.8658 [0.000] 16.9861 [0.000] +[kpt 4 7 3] 17.2144 [0.000] 18.9314 [0.000] 19.7949 [0.000] 21.2918 [0.000] 22.0130 [0.000] +[kpt 4 7 4] 22.9613 [0.000] 23.5533 [0.000] 23.9432 [0.000] 24.5772 [0.000] KOHN SHAM EIGENVALUES [eV] AT K-POINT [ 5]: 0.375000 -0.375000 0.250000 -[kpt 5 10 0] -11.5068 [2.000] -11.4841 [2.000] -5.9460 [2.000] -5.9334 [2.000] -1.3048 [2.000] -[kpt 5 10 1] -1.3015 [2.000] 0.7314 [2.000] 1.0217 [2.000] 8.4957 [0.000] 8.6670 [0.000] -[kpt 5 10 2] 12.3149 [0.000] 12.3926 [0.000] 12.6890 [0.000] 14.6081 [0.000] 19.3119 [0.000] -[kpt 5 10 3] 19.8928 [0.000] 20.3647 [0.000] 21.8431 [0.000] 22.3976 [0.000] 22.4033 [0.000] -[kpt 5 10 4] 23.4783 [0.000] 24.7959 [0.000] 26.0190 [0.000] 26.5071 [0.000] +[kpt 5 7 0] -11.6254 [2.000] -11.6055 [2.000] -6.0649 [2.000] -6.0540 [2.000] -1.4198 [2.000] +[kpt 5 7 1] -1.4170 [2.000] 0.6242 [2.000] 0.8899 [2.000] 8.3848 [0.000] 8.5408 [0.000] +[kpt 5 7 2] 12.1879 [0.000] 12.2768 [0.000] 12.5400 [0.000] 14.3849 [0.000] 19.1909 [0.000] +[kpt 5 7 3] 19.5784 [0.000] 20.1412 [0.000] 21.6182 [0.000] 22.2828 [0.000] 22.2880 [0.000] +[kpt 5 7 4] 23.2065 [0.000] 24.5315 [0.000] 25.7272 [0.000] 26.4210 [0.000] Total charge in supercell = 16.00000000 stress Kinetic term in unit of kbar - 10666.737912 -0.000000 0.000000 - -0.000000 10666.737912 0.000000 - 0.000000 0.000000 11793.259725 + 10530.030050 -0.000000 0.000000 + -0.000000 10530.030050 0.000000 + 0.000000 0.000000 11642.155798 stress Loc term in unit of kbar - -25510.520204 -0.000000 -0.000000 - -0.000000 -25510.520204 0.000000 - -0.000000 0.000000 28697.370894 + -25828.622327 0.001619 0.000006 + 0.001619 -25828.621171 0.000001 + 0.000006 0.000001 28974.521241 stress Nonlocal term in unit of kbar - -1077.438013 0.000000 0.000000 - 0.000000 -1077.438013 -0.000000 - 0.000000 0.000000 -910.329998 + -1063.554024 0.000000 0.000000 + 0.000000 -1063.554024 0.000000 + -0.000000 -0.000000 -898.535259 stress Hartree term in unit of kbar - 10050.814070 -0.000000 0.000000 - -0.000000 10050.814070 -0.000000 - 0.000000 -0.000000 -9231.866859 + 10211.422336 -0.001925 -0.000001 + -0.001925 10211.426034 -0.000001 + -0.000001 -0.000001 -9402.926122 stress XC term in unit of kbar - -798.383765 0.000000 0.000000 - 0.000000 -798.383765 0.000000 - 0.000000 0.000000 -798.383765 + -787.991563 0.000000 0.000000 + 0.000000 -787.991563 0.000000 + 0.000000 0.000000 -787.991563 stress XC gradcorr in unit of kbar - -46.787878 -0.008666 -0.008921 - -0.008666 -46.817917 -0.015437 - -0.008921 -0.015437 -147.457532 + -46.188126 -0.008599 -0.008685 + -0.008599 -46.217726 -0.015028 + -0.008685 -0.015028 -145.677872 stress XC Nlcc in unit of kbar - -1608.556860 -0.006385 -0.006859 - -0.006385 -1608.577091 -0.011891 - -0.006859 -0.011891 -1570.799453 + -1587.973631 -0.005857 -0.006683 + -0.005857 -1587.991569 -0.011586 + -0.006683 -0.011586 -1550.691884 stress Ewald term in unit of kbar - 8324.140183 0.000000 -0.000000 - 0.000000 8324.140183 0.000000 - -0.000000 0.000000 -27831.357231 + 8572.876927 0.000000 0.000000 + 0.000000 8572.876927 0.000000 + 0.000000 -0.000000 -27830.466106 stress total in unit of kbar - -0.019691 0.000000 -0.000000 - -0.000000 -0.019691 -0.000000 - 0.000000 0.000000 0.435780 - volume and energy per atom = 11.03744193 -163.95495013 eV + -0.021700 0.000000 -0.000000 + 0.000000 -0.021700 0.000000 + 0.000000 0.000000 0.388234 + volume and energy per atom = 11.18039510 -163.96556701 eV - Vdd took 0.000103 seconds + Vdd took 0.000078 seconds WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.9 Mb -WriteData: writing took 0.0 seconds, writing speed 70.123 Mbps -WriteRestart: writing took 0.0 seconds +WriteData: total size of each of the 16 files = 2.8 Mb +WriteData: writing took 0.0 seconds, writing speed 68.547 Mbps +WriteRestart: writing took 0.1 seconds @@ -6524,10 +6609,10 @@ WriteRestart: writing took 0.0 seconds Charge analysis using: Voronoi Deformation Density @ION Ion Species X Y Z Charge FX FY FZ Movable -@ION 1 C 0.3867642 0.6698952 3.1634215 -0.007 0.0000000 -0.0000000 0.0000000 1 1 1 -@ION 2 C 0.3867642 3.3494759 3.1634215 0.008 0.0000000 0.0000000 0.0000000 1 1 1 -@ION 3 C 0.3867642 0.6698952 9.4902644 -0.006 -0.0000000 0.0000000 0.0000000 1 1 1 -@ION 4 C 2.7073492 2.0096856 9.4902644 0.005 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 1 C 0.3867642 0.6698952 3.1634215 -0.004 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 2 C 0.3867642 3.3494759 3.1634215 0.004 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 3 C 0.3867642 0.6698952 9.4902644 -0.007 0.0000000 0.0000000 0.0000000 1 1 1 +@ION 4 C 2.7073492 2.0096856 9.4902644 0.006 0.0000000 0.0000000 0.0000000 1 1 1 mean FX = 0.00000000 Ha/a0 mean FY = 0.00000000 Ha/a0 @@ -6538,24 +6623,24 @@ WriteRestart: writing took 0.0 seconds max FZ = 0.00000000 Ha/a0 (ion 1) max F[x,y,z] = 0.00000000 Ha/a0 max |F| = 0.00000000 Ha/a0 (ion 1) -[ 11 10 110 103 ] write_force.cpp: tolerance = 0.00250000 Ha/a0 +[ 11 7 117 71 ] write_force.cpp: tolerance = 0.00250000 Ha/a0 cell forces (Ha/bohr) - -0.0000043 0.0000000 -0.0000000 - 0.0000021 -0.0000037 -0.0000000 - 0.0000000 0.0000000 0.0000279 + -0.0000048 0.0000000 -0.0000000 + 0.0000024 -0.0000041 0.0000000 + 0.0000000 0.0000000 0.0000248 WriteRestart: Restart file Waves/wave.out opened... -WriteData: total size of each of the 12 files = 2.9 Mb -WriteData: writing took 0.0 seconds, writing speed 69.131 Mbps +WriteData: total size of each of the 16 files = 2.8 Mb +WriteData: writing took 0.0 seconds, writing speed 69.062 Mbps WriteRestart: writing took 0.1 seconds spin flag =0 read_data: psi grid = 24 24 72 -read_data: pe grid = 3 2 2 -read_data: grid_size = 3456 +read_data: pe grid = 4 2 2 +read_data: grid_size = 2592 read_data: fine = 2 2 2 -read_data: fgrid_size = 27648 +read_data: fgrid_size = 20736 read_data: gamma = 0 read_data: nk = 6 read_data: ns = 24 @@ -6566,177 +6651,175 @@ force convergence has been achieved. stopping ... --------TIMING INFORMATION FOR Processor owned the most atoms---------------- Total time Per SCF/step -1-TOTAL 103.52 10.35 +1-TOTAL 71.52 10.22 ----------------------------------------------------------------------------- - 1-TOTAL: Init 1.32 0.13 - 1-TOTAL: run 102.20 10.22 + 1-TOTAL: Init 0.97 0.14 + 1-TOTAL: run 70.55 10.08 --------------------------------------------------------------------------- - 1-TOTAL: run: Force 5.18 0.52 - 1-TOTAL: run: ReinitIonicPotentials 2.54 0.25 - 1-TOTAL: run: Scf steps 85.31 8.53 + 1-TOTAL: run: Force 3.26 0.47 + 1-TOTAL: run: ReinitIonicPotentials 1.72 0.25 + 1-TOTAL: run: Scf steps 59.19 8.46 -2-Force 5.18 0.52 +2-Force 3.26 0.47 ----------------------------------------------------------------------------- - 2-Force: core correction 1.42 0.14 - 2-Force: corrections 1.43 0.14 - 2-Force: ion-ion 0.10 0.01 - 2-Force: local 0.18 0.02 - 2-Force: non-local 2.04 0.20 - 2-Force: non-local-betaxpsi 0.16 0.02 + 2-Force: core correction 0.84 0.12 + 2-Force: corrections 0.83 0.12 + 2-Force: ion-ion 0.07 0.01 + 2-Force: local 0.11 0.02 + 2-Force: non-local 1.41 0.20 + 2-Force: non-local-betaxpsi 0.12 0.02 2-Force: non-local-get gamma 0.00 0.00 - 2-Force: non-local-nlforce_par_Q 0.07 0.01 + 2-Force: non-local-nlforce_par_Q 0.05 0.01 2-Force: non-local-nlforce_par_gamma 0.00 0.00 2-Force: non-local-nlforce_par_omega 0.00 0.00 - 2-Force: non-local-partial gamma 0.00 0.00 - 2-Force: non-local-veff grad 0.07 0.01 + 2-Force: non-local-partial gamma 0.01 0.00 + 2-Force: non-local-veff grad 0.05 0.01 2-Force: symmetrization 0.00 0.00 -2-Init 1.32 0.13 +2-Init 0.97 0.14 ----------------------------------------------------------------------------- - 2-Init: GetNewRho 0.02 0.00 - 2-Init: KpointClass 0.53 0.05 - 2-Init: LcaoGetPsi 0.03 0.00 - 2-Init: LcaoGetRho 0.12 0.01 - 2-Init: ReinitIonicPotentials 0.24 0.02 + 2-Init: GetNewRho 0.01 0.00 + 2-Init: KpointClass 0.38 0.05 + 2-Init: LcaoGetPsi 0.02 0.00 + 2-Init: LcaoGetRho 0.07 0.01 + 2-Init: ReinitIonicPotentials 0.16 0.02 2-Init: betaxpsi 0.01 0.00 - 2-Init: exchange/correlation 0.02 0.00 - 2-Init: hartree 0.01 0.00 - 2-Init: normalization 0.01 0.00 - 2-Init: radial potentials 0.15 0.01 - 2-Init: subdiag 0.13 0.01 + 2-Init: exchange/correlation 0.01 0.00 + 2-Init: hartree 0.00 0.00 + 2-Init: normalization 0.00 0.00 + 2-Init: radial potentials 0.11 0.02 + 2-Init: subdiag 0.12 0.02 2-Init: weights 0.02 0.00 - 2-ReInit: weights 0.22 0.02 + 2-ReInit: weights 0.15 0.02 -2-Scf steps 85.31 8.53 +2-Scf steps 59.19 8.46 ----------------------------------------------------------------------------- - 2-Scf steps: Davidson 72.65 7.26 - 2-Scf steps: GetNewRho 2.41 0.24 - 2-Scf steps: Hartree 0.81 0.08 - 2-Scf steps: MgridSubspace 5.69 0.57 - 2-Scf steps: MixRho 0.54 0.05 - 2-Scf steps: exchange/correlation 2.67 0.27 - -2-Stress 3.31 0.33 + 2-Scf steps: Davidson 51.20 7.31 + 2-Scf steps: GetNewRho 1.12 0.16 + 2-Scf steps: Hartree 0.50 0.07 + 2-Scf steps: MgridSubspace 4.62 0.66 + 2-Scf steps: MixRho 0.32 0.05 + 2-Scf steps: exchange/correlation 1.06 0.15 + +2-Stress 2.10 0.30 ----------------------------------------------------------------------------- - 2-Stress: Ewald 0.04 0.00 - 2-Stress: Hartree 0.03 0.00 - 2-Stress: Loc 0.06 0.01 - 2-Stress: Non-loc 0.84 0.08 + 2-Stress: Ewald 0.02 0.00 + 2-Stress: Hartree 0.02 0.00 + 2-Stress: Loc 0.04 0.01 + 2-Stress: Non-loc 0.59 0.08 --------------------------------------------------------------------------- - 2-Stress: Non-loc: f(st) < psi-beta> 0.01 0.00 - 2-Stress: Non-loc: betaxpsi 0.23 0.02 + 2-Stress: Non-loc: f(st) < psi-beta> 0.00 0.00 + 2-Stress: Non-loc: betaxpsi 0.18 0.03 2-Stress: Non-loc: dnmI mat 0.00 0.00 2-Stress: XC Local 0.00 0.00 - 2-Stress: XC gradient 0.25 0.02 - 2-Stress: XC nlcc 1.46 0.15 - 2-Stress: kinetic 0.63 0.06 + 2-Stress: XC gradient 0.15 0.02 + 2-Stress: XC nlcc 0.85 0.12 + 2-Stress: kinetic 0.42 0.06 -3-MgridSubspace 5.69 0.57 +3-MgridSubspace 4.62 0.66 ----------------------------------------------------------------------------- - 3-MgridSubspace: AppNls 0.12 0.01 - 3-MgridSubspace: Beta x psi 0.16 0.02 - 3-MgridSubspace: Diagonalization 0.42 0.04 - 3-MgridSubspace: Mg_eig 4.98 0.50 + 3-MgridSubspace: AppNls 0.05 0.01 + 3-MgridSubspace: Beta x psi 0.12 0.02 + 3-MgridSubspace: Diagonalization 0.28 0.04 + 3-MgridSubspace: Mg_eig 4.15 0.59 -3-ReinitIonicPotentials 2.78 0.28 +3-ReinitIonicPotentials 1.88 0.27 ----------------------------------------------------------------------------- - 3-ReinitIonicPotentials: GetNlop 0.12 0.01 - 3-ReinitIonicPotentials: GetWeight 2.44 0.24 + 3-ReinitIonicPotentials: GetNlop 0.11 0.02 + 3-ReinitIonicPotentials: GetWeight 1.67 0.24 3-ReinitIonicPotentials: get_QI 0.00 0.00 3-ReinitIonicPotentials: get_qqq 0.00 0.00 - 3-ReinitIonicPotentials: init_nuc 0.21 0.02 + 3-ReinitIonicPotentials: init_nuc 0.10 0.01 -4-Diagonalization 0.55 0.05 +4-Diagonalization 0.40 0.06 ----------------------------------------------------------------------------- - 4-Diagonalization: Eigensolver 0.02 0.00 - 4-Diagonalization: Hpsi 0.41 0.04 - 4-Diagonalization: Update orbitals 0.04 0.00 - 4-Diagonalization: dsygvx/zhegvx/folded 0.02 0.00 - 4-Diagonalization: lapack 0.02 0.00 - 4-Diagonalization: matrix setup/reduce 0.07 0.01 - -5-Functional 2.86 0.29 + 4-Diagonalization: Eigensolver 0.01 0.00 + 4-Diagonalization: Hpsi 0.31 0.04 + 4-Diagonalization: Update orbitals 0.02 0.00 + 4-Diagonalization: dsygvx/zhegvx/folded 0.01 0.00 + 4-Diagonalization: lapack 0.01 0.00 + 4-Diagonalization: matrix setup/reduce 0.06 0.01 + +5-Functional 1.17 0.17 ----------------------------------------------------------------------------- - 5-Functional: apply gradient 0.35 0.04 - 5-Functional: apply laplacian 0.09 0.01 - 5-Functional: libxc 1.74 0.17 - 5-Functional: vxc 2.86 0.29 - 5-Functional: vxc grad 2.21 0.22 - 5-Functional: vxc local 0.64 0.06 + 5-Functional: apply gradient 0.23 0.03 + 5-Functional: apply laplacian 0.07 0.01 + 5-Functional: libxc 0.63 0.09 + 5-Functional: vxc 1.17 0.17 + 5-Functional: vxc grad 0.96 0.14 + 5-Functional: vxc local 0.20 0.03 5-Functional: vxc nonlocal 0.00 0.00 -6-Davidson 72.65 7.26 +6-Davidson 51.20 7.31 ----------------------------------------------------------------------------- - 6-Davidson: Betaxpsi 3.50 0.35 - 6-Davidson: apply hamiltonian 22.09 2.21 - 6-Davidson: diagonalization 3.19 0.32 - 6-Davidson: generate residuals 2.64 0.26 - 6-Davidson: matrix setup/reduce 5.89 0.59 - 6-Davidson: normalization 2.13 0.21 - 6-Davidson: precondition 30.33 3.03 - 6-Davidson: refresh h_psi and s_psi 0.01 0.00 - 6-Davidson: reset hr,sr,vr 0.00 0.00 - 6-Davidson: rotate orbitals 1.83 0.18 - -AppNls 2.89 0.29 + 6-Davidson: Betaxpsi 2.09 0.30 + 6-Davidson: apply hamiltonian 17.72 2.53 + 6-Davidson: diagonalization 1.76 0.25 + 6-Davidson: generate residuals 1.19 0.17 + 6-Davidson: matrix setup/reduce 4.88 0.70 + 6-Davidson: normalization 2.45 0.35 + 6-Davidson: precondition 19.45 2.78 + 6-Davidson: rotate orbitals 0.81 0.12 + +AppNls 1.43 0.20 ----------------------------------------------------------------------------- - AppNls: data_rearrange 0.03 0.00 + AppNls: data_rearrange 0.02 0.00 --------------------------------------------------------------------------- AppNls: data_rearrange: alloc and zeros 0.01 0.00 AppNls: data_rearrange: dnm 0.01 0.00 AppNls: data_rearrange: sint 0.00 0.00 - AppNls: nv 2.36 0.24 - AppNls: nv_work 0.01 0.00 + AppNls: nv 0.89 0.13 + AppNls: nv_work 0.00 0.00 -App_gradient 0.35 0.04 +App_gradient 0.23 0.03 -CPUFD 0.67 0.07 +CPUFD 0.32 0.05 -Compute Hpsi 0.41 0.04 +Compute Hpsi 0.31 0.04 ----------------------------------------------------------------------------- - Compute Hpsi: AppNls 0.05 0.01 - Compute Hpsi: Threaded Apply H 0.36 0.04 + Compute Hpsi: AppNls 0.03 0.00 + Compute Hpsi: Threaded Apply H 0.28 0.04 -GlobalSums 0.40 0.04 +GlobalSums 0.44 0.06 -Init 0.79 0.08 +Init 0.59 0.08 -Init Voronoi 1.36 0.14 +Init Voronoi 0.79 0.11 -Mix rho 0.54 0.05 +Mix rho 0.32 0.05 ----------------------------------------------------------------------------- Mix rho: Linear 0.00 0.00 - Mix rho: Pulay 0.52 0.05 + Mix rho: Pulay 0.31 0.04 -Orbital 0.05 0.01 +Orbital 0.04 0.01 ----------------------------------------------------------------------------- - Orbital: phase and set 0.05 0.01 - Orbital: proj cal 0.05 0.01 + Orbital: phase and set 0.04 0.01 + Orbital: proj cal 0.04 0.01 -ReInit 0.32 0.03 +ReInit 0.23 0.03 ----------------------------------------------------------------------------- Trade images: trade_images 0.00 0.00 - Trade images: trade_imagesx 1.13 0.11 + Trade images: trade_imagesx 0.93 0.13 -VhPfft 0.79 0.08 +VhPfft 0.49 0.07 -Weight 0.22 0.02 +Weight 0.15 0.02 -radial beta 0.09 0.01 +radial beta 0.06 0.01 ------------------------- TIMING INFORMATION FOR THREADS ------------------- Min Max Avg -CPUFD 7.70 7.70 7.70 +CPUFD 5.83 5.83 5.83 ----------------------------------------------------------------------------- -GlobalSums 0.68 0.68 0.68 +GlobalSums 6.85 6.85 6.85 ----------------------------------------------------------------------------- -Mg_eig 4.95 4.95 4.95 +Mg_eig 4.10 4.10 4.10 ----------------------------------------------------------------------------- - Mg_eig: apply hamiltonian 3.43 3.43 3.43 - Mg_eig: mgrid_solv 1.14 1.14 1.14 - Trade images: trade_images 22.84 22.84 22.84 - Trade images: trade_imagesx 13.13 13.13 13.13 + Mg_eig: apply hamiltonian 3.23 3.23 3.23 + Mg_eig: mgrid_solv 0.62 0.62 0.62 + Trade images: trade_images 8.46 8.46 8.46 + Trade images: trade_imagesx 12.50 12.50 12.50