Calculation of atom-projected phonon DOS with MODE=SCPH.

[jjma0924]

Dear Dr. Tadano,
I am trying to calculate the anharmonic phonon dispersion and phonon density of states (PHDOS). In the calculation, the anharmonic IFCs are estimated through LASSO technique. I can get the phonon dispersion and total PHDOS at different temperatures. However, when I calculate the atom-projected PHDOS，the setting of PDOS = 1 didn't seem to work. In this case, how to calculate the atom-projected PHDOS?
Any suggestions would be greatly appreciated.

Best,
Jiang Jiang

Following is the input file I used for the PHDOS calculation:
&general
PREFIX = Si_scph
MODE = SCPH
FCSXML = Si_AIMD.xml
NKD = 1; KD = Si
MASS = 28.0855
TMIN = 0; TMAX = 1000; DT = 100
/

&scph
KMESH_SCPH = 4 4 4
KMESH_INTERPOLATE = 4 4 4
SELF_OFFDIAG = 0
RESTART_SCPH = 0
MIXALPHA = 0.1
MAXITER = 500
TOL_SCPH = 1.0e-10
/

&analysis
DOS = 1
#PDOS = 1
/

&cell
10.3339
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
/

&kpoint
2
20 20 20
/

[ttadano]

Thank you for reminding me of this limitation. As you have noticed, PDOS =1 does not work in the SCPH mode. I will fix it as soon as possible.

For the moment, please use the dfc2 script in the tools directory and generate a new XML file containing the effective second-order force constants. Then, please run anphon code with MODE = phonons along with the new XML file specified in the FCSXML tag.

[jjma0924]

Dear Dr. Tadano,

Thank you very much for your quickly response, I will try it.

Best,
Jiang Jiang

[QuaziBhoi]

Dear Dr. Tadano

Any updated solution regarding this issue?

Best,
Shafayat