Dear VASP-Community,
I am using VASP 6.4.0 (compiled with HDF5 support) to find electron-phonon coupling matrix elements using the VASP+phelel approach. I am facing some difficulties due to the non-working of some INCAR tags (ELPH_PREPARE). Consequently, the vaspout.h5 file does not contain the following fields which are required by the phelel code :
1. ["results/potential/total"],
2. ["results/paw/lmdim"][()],
3. ["results/paw/ldim"][0],
4. ["/results/paw/lmax"][:],
5. ["/results/paw/lps"][:],
6. ["/results/paw/dij"][:], and
7. ["/results/paw/qij"][:]
Using VASP Wiki, I have learned that I may set LVTOT =. TRUE. and obtain the LOCPOT file which corresponds to the same quantity as in ["results/potential/total"] of the vaspout.h5, also I have obtained lmdim, ldim, lmax, lps, scalars/arrays using the information in POTCAR and OUTCAR files.
I have 2 questions:
1) I request the learned moderator/other experienced community members to help me by confirming if I have correctly updated the quantities lmdim,ldim,lmax and lps in the modified vaspout.h5 files.:
lmdim= 13
ldim = [5]
lmax = [5,5,5,5,5,5,5,5]
lps = [[0,0,1,1,2,3],[0,0,1,1,2,3]]
2) From the OUTCAR files, I understand that the lmdim in each calculation is 13. In addition, according to the comments in the ‘read_PAW_Dij_qij_vaspouth5’ function definition in ‘file_IO.py’ (part of phelel code), I understand that the expected dimensions for dij and qij matrices for each atom is (lmdim,lmdim). However, I am facing difficulty in finding these PAW strength parameters dij and the augmentation charge parameters qij. I would deeply appreciate help.
------------------Contents of the attached directory:
1. 15_Jan_test_calc_1_1_1_supercell_PbTe: Contains the calculation folders disp-000, disp-001,disp-002, disp-003, and disp-004. The original vaspout.h5 files are named org_vaspout.h5, the file named vaspout.h5 corresponds to the modified version.
2. The source code in ‘file_IO.py’: I have highlighted the required quantities from vaspout.h5. The required quantities available in original vaspout.h5 are in green, the inputs which I have been able to update are in blue, and the ones for which I have not found yet (dij and qij matrices) are in red.
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Thanking you.
