diff --git a/docs/example_NiO.md b/docs/example_NiO.md index f507c72..173fa61 100644 --- a/docs/example_NiO.md +++ b/docs/example_NiO.md @@ -67,7 +67,7 @@ julia src/Jx_postprocess.jl --cellvectors 2_2_2 --baseatom1 1 --atom2 1,2 --or For MFT with Wannier Hamiltonians, the output path is `jx2.col.spin_0.0`. The output files are `jx2.col.spin.wannier_nio_atomij_1_1_[all_all]_ChemPdelta_0.0.csv` `jx2.col.spin.wannier_nio_atomij_1_2_[all_all]_ChemPdelta_0.0.csv` and the ploted image `Jplot_1_1,2_all_all.pdf`. -> Note that the raw sign of the MFT results contains information about whether a system likes or dislikes the current spin order. So, at the second nearest (4.18 Å) between 1-2 spins, +4.9 meV means that current antiferromagnetic ordering is preferred. +> Note that the raw sign of the MFT results contains information about whether a system likes or dislikes the current spin order. So, at the second nearest (4.18 Å) between 1-2 spins, +8.5 meV means that current antiferromagnetic ordering is preferred. ```sh @@ -105,7 +105,7 @@ jx2.col.spin_0.0/jx2.col.spin_nio_atomij_1_2_[all_all]_ChemPdelta_0.0.jld2 10 │ 4.18 8.54461 1 2 0 -2 0 0.0 -4.18 0.0 11 │ 4.18 8.5446 1 2 0 0 -2 0.0 0.0 -4.18 12 │ 4.18 8.54461 1 2 1 -1 -1 4.18 0.0 0.0 - Writing CSV:jx2.col.spin_nio_atomij_1_1_[all_all]_ChemPdelta_0.0__1.csv + Writing CSV:jx2.col.spin_nio_atomij_1_1_[all_all]_ChemPdelta_0.0.csv 12×10 DataFrame Row │ Distance JmeV Atom1 Atom2 Rx Ry Rz Dx Dy Dz │ Float64 Float64 Int64 Int64 Int64 Int64 Int64 Float64 Float64 Float64 @@ -122,8 +122,8 @@ jx2.col.spin_0.0/jx2.col.spin_nio_atomij_1_2_[all_all]_ChemPdelta_0.0.jld2 10 │ 5.11943 0.00673793 1 1 2 -1 -1 4.18 -2.09 -2.09 11 │ 5.11943 0.00673793 1 1 -1 -1 2 -2.09 -2.09 4.18 12 │ 5.11943 0.00624584 1 1 -1 0 0 -4.18 -2.09 -2.09 - Writing Plot:Jplot_1_1,2_all_all__1.pdf - Writing Plot:Jplot_1_1,2_all_all__1.svg + Writing Plot:Jplot_1_1,2_all_all.pdf + Writing Plot:Jplot_1_1,2_all_all.svg ================ All done ============= ``` diff --git a/docs/example_NiO_openmxWannier.md b/docs/example_NiO_openmxWannier.md index ec13804..303bc73 100644 --- a/docs/example_NiO_openmxWannier.md +++ b/docs/example_NiO_openmxWannier.md @@ -67,19 +67,17 @@ julia src/Jx_postprocess.jl --cellvectors 2_2_2 --baseatom 1 --atom2 1,2 --orb The output files are `jx2.col.spin.wannier_nio_atomij_1_1_[all_all]_ChemPdelta_0.0.csv` `jx2.col.spin.wannier_nio_atomij_1_2_[all_all]_ChemPdelta_0.0.csv` and the ploted image `Jplot_1_1,2_all_all.pdf`. -> Note that the raw sign of the MFT results contains information about whether a system likes or dislikes the current spin order. So, at the second nearest (4.18 Å) between 1-2 spins, +6 meV means that current antiferromagnetic ordering is preferred. +> Note that the raw sign of the MFT results contains information about whether a system likes or dislikes the current spin order. So, at the second nearest (4.18 Å) between 1-2 spins, +11.0 meV means that current antiferromagnetic ordering is preferred. The output at terminal would look like bellow: ```sh - Checking the updated version ... - Current version 1.0.1 is the newest version. - DFTforge Version 1.0.1 + DFTforge Version 1.3.2 Jx_postprocess started (julia Jx_postprocess.jl --help for inputs) ================ User input ============= -baseatom => 1 cellvectors => 2_2_2 +baseatom1 => 1 root_dir => jx2.col.spin.wannier_0.0 orbital_name => all_all atom2 => 1,2 @@ -87,44 +85,47 @@ atom2 => 1,2 jx2.col.spin.wannier_0.0/jx2.col.spin.wannier_nio_atomij_1_1_[all_all]_ChemPdelta_0.0.jld2 jx2.col.spin.wannier_0.0/jx2.col.spin.wannier_nio_atomij_1_2_[all_all]_ChemPdelta_0.0.jld2 ================ Selected result *.jld2 files ============= +[0.0 0.0 0.0; 4.18000019366829 4.18000019366829 4.18000019366829; 2.090000096834145 2.090000096834145 2.090000096834145; 6.270000290502435 6.270000290502435 6.270000290502434] (1, 2)atom_(i, j):(1, 2) global_xyz:([0.0, 0.0, 0.0] [4.18000019366829, 4.18000019366829, 4.18000019366829]) (1, 1)atom_(i, j):(1, 1) global_xyz:([0.0, 0.0, 0.0] [0.0, 0.0, 0.0]) ================ Writing CSV & Plotfile ============= +2 2 Writing CSV:jx2.col.spin.wannier_nio_atomij_1_2_[all_all]_ChemPdelta_0.0.csv -12×8 DataFrames.DataFrame -│ Row │ Distance │ JmeV │ Rx │ Ry │ Rz │ Dx │ Dy │ Dz │ -│ │ Float64 │ Float64 │ Int64 │ Int64 │ Int64 │ Float64 │ Float64 │ Float64 │ -├─────┼──────────┼────────────┼───────┼───────┼───────┼─────────────┼─────────────┼─────────────┤ -│ 1 │ 2.9557 │ -0.0502568 │ -1 │ -1 │ 0 │ -2.09 │ -2.09 │ -2.64589e-6 │ -│ 2 │ 2.9557 │ -0.0501972 │ -1 │ 0 │ -1 │ -2.09 │ -2.64589e-6 │ -2.09 │ -│ 3 │ 2.9557 │ -0.0501972 │ 0 │ -1 │ -1 │ -2.64589e-6 │ -2.09 │ -2.09 │ -│ 4 │ 2.9557 │ -0.0501653 │ -1 │ 0 │ 0 │ 2.64589e-6 │ 2.09 │ 2.09 │ -│ 5 │ 2.9557 │ -0.0501653 │ 0 │ -1 │ 0 │ 2.09 │ 2.64589e-6 │ 2.09 │ -│ 6 │ 2.9557 │ -0.0502249 │ 0 │ 0 │ -1 │ 2.09 │ 2.09 │ 2.64589e-6 │ -│ 7 │ 4.17999 │ 6.02982 │ -2 │ 0 │ 0 │ -4.17999 │ -2.64589e-6 │ -2.64589e-6 │ -│ 8 │ 4.17999 │ 6.02982 │ 0 │ -2 │ 0 │ -2.64589e-6 │ -4.17999 │ -2.64589e-6 │ -│ 9 │ 4.17999 │ 6.02954 │ 0 │ 0 │ -2 │ -2.64589e-6 │ -2.64589e-6 │ -4.17999 │ -│ 10 │ 4.17999 │ 6.0283 │ -1 │ -1 │ 1 │ 2.64589e-6 │ 2.64589e-6 │ 4.17999 │ -│ 11 │ 4.17999 │ 6.02858 │ -1 │ 1 │ -1 │ 2.64589e-6 │ 4.17999 │ 2.64589e-6 │ -│ 12 │ 4.17999 │ 6.02858 │ 1 │ -1 │ -1 │ 4.17999 │ 2.64589e-6 │ 2.64589e-6 │ +12×10 DataFrame + Row │ Distance JmeV Atom1 Atom2 Rx Ry Rz Dx Dy Dz + │ Float64 Float64 Int64 Int64 Int64 Int64 Int64 Float64 Float64 Float64 +─────┼──────────────────────────────────────────────────────────────────────────────────────────────── + 1 │ 2.9557 -0.0771767 1 2 -1 -1 0 -2.09 -2.09 -2.64589e-6 + 2 │ 2.9557 -0.0769231 1 2 -1 0 -1 -2.09 -2.64589e-6 -2.09 + 3 │ 2.9557 -0.0769231 1 2 0 -1 -1 -2.64589e-6 -2.09 -2.09 + 4 │ 2.9557 -0.0769231 1 2 -1 0 0 2.64589e-6 2.09 2.09 + 5 │ 2.9557 -0.0769231 1 2 0 -1 0 2.09 2.64589e-6 2.09 + 6 │ 2.9557 -0.0771767 1 2 0 0 -1 2.09 2.09 2.64589e-6 + 7 │ 4.17999 11.0244 1 2 -2 0 0 -4.17999 -2.64589e-6 -2.64589e-6 + 8 │ 4.17999 11.0244 1 2 0 -2 0 -2.64589e-6 -4.17999 -2.64589e-6 + 9 │ 4.17999 11.0233 1 2 0 0 -2 -2.64589e-6 -2.64589e-6 -4.17999 + 10 │ 4.17999 11.0233 1 2 -1 -1 1 2.64589e-6 2.64589e-6 4.17999 + 11 │ 4.17999 11.0244 1 2 -1 1 -1 2.64589e-6 4.17999 2.64589e-6 + 12 │ 4.17999 11.0244 1 2 1 -1 -1 4.17999 2.64589e-6 2.64589e-6 Writing CSV:jx2.col.spin.wannier_nio_atomij_1_1_[all_all]_ChemPdelta_0.0.csv -12×8 DataFrames.DataFrame -│ Row │ Distance │ JmeV │ Rx │ Ry │ Rz │ Dx │ Dy │ Dz │ -│ │ Float64 │ Float64 │ Int64 │ Int64 │ Int64 │ Float64 │ Float64 │ Float64 │ -├─────┼──────────┼─────────────┼───────┼───────┼───────┼──────────┼──────────┼──────────┤ -│ 1 │ 2.9557 │ 0.0277095 │ -1 │ 0 │ 1 │ -2.09 │ 0.0 │ 2.09 │ -│ 2 │ 2.9557 │ 0.0274556 │ -1 │ 1 │ 0 │ -2.09 │ 2.09 │ 0.0 │ -│ 3 │ 2.9557 │ 0.0277095 │ 0 │ -1 │ 1 │ 0.0 │ -2.09 │ 2.09 │ -│ 4 │ 2.9557 │ 0.0277095 │ 0 │ 1 │ -1 │ 0.0 │ 2.09 │ -2.09 │ -│ 5 │ 2.9557 │ 0.0274556 │ 1 │ -1 │ 0 │ 2.09 │ -2.09 │ 0.0 │ -│ 6 │ 2.9557 │ 0.0277095 │ 1 │ 0 │ -1 │ 2.09 │ 0.0 │ -2.09 │ -│ 7 │ 5.11942 │ -0.00451954 │ -2 │ 1 │ 1 │ -4.17999 │ 2.09 │ 2.09 │ -│ 8 │ 5.11942 │ -0.00451977 │ -1 │ -1 │ 2 │ -2.09 │ -2.09 │ 4.17999 │ -│ 9 │ 5.11942 │ -0.00451936 │ -1 │ 2 │ -1 │ -2.09 │ 4.17999 │ -2.09 │ -│ 10 │ 5.11942 │ -0.00451954 │ 1 │ -2 │ 1 │ 2.09 │ -4.17999 │ 2.09 │ -│ 11 │ 5.11942 │ -0.00451995 │ 1 │ 1 │ -2 │ 2.09 │ 2.09 │ -4.17999 │ -│ 12 │ 5.11942 │ -0.00451936 │ 2 │ -1 │ -1 │ 4.17999 │ -2.09 │ -2.09 │ +12×10 DataFrame + Row │ Distance JmeV Atom1 Atom2 Rx Ry Rz Dx Dy Dz + │ Float64 Float64 Int64 Int64 Int64 Int64 Int64 Float64 Float64 Float64 +─────┼──────────────────────────────────────────────────────────────────────────────────────── + 1 │ 2.9557 0.0696555 1 1 -1 0 1 -2.09 0.0 2.09 + 2 │ 2.9557 0.0692931 1 1 -1 1 0 -2.09 2.09 0.0 + 3 │ 2.9557 0.0696555 1 1 0 -1 1 0.0 -2.09 2.09 + 4 │ 2.9557 0.0696555 1 1 0 1 -1 0.0 2.09 -2.09 + 5 │ 2.9557 0.0692931 1 1 1 -1 0 2.09 -2.09 0.0 + 6 │ 2.9557 0.0696555 1 1 1 0 -1 2.09 0.0 -2.09 + 7 │ 5.11942 -0.00579205 1 1 -2 1 1 -4.17999 2.09 2.09 + 8 │ 5.11942 -0.0057945 1 1 -1 -1 2 -2.09 -2.09 4.17999 + 9 │ 5.11942 -0.00579205 1 1 -1 2 -1 -2.09 4.17999 -2.09 + 10 │ 5.11942 -0.00579205 1 1 1 -2 1 2.09 -4.17999 2.09 + 11 │ 5.11942 -0.0057945 1 1 1 1 -2 2.09 2.09 -4.17999 + 12 │ 5.11942 -0.00579205 1 1 2 -1 -1 4.17999 -2.09 -2.09 Writing Plot:Jplot_1_1,2_all_all.pdf + Writing Plot:Jplot_1_1,2_all_all.svg ================ All done ============= ```