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Band structure with vaspwave.h5
Posted: Wed Jun 11, 2025 8:40 pm
by tomasz.w
Dear Developers,
I'd like to use vaspwave.h5, containing both wavefunction and charge density (checked with h5ls), from scf calculations to calculate a band structure. In the latter, when I set ICHARG=11, there is an ERROR: charge density could not be read from file CHGCAR for ICHARG>10. When I don't set ICHARG, VASP reads in only the wavefunction (not the charge density), and performs an scf calculation on the k-points path. I'd appreciate your help, and updates in documentation/tutorials, accordingly.
Kind regards,
Tomasz
Re: Band structure with vaspwave.h5
Posted: Thu Jun 12, 2025 8:22 am
by pedro_melo
Dear Tomasz,
Could you upload the input files (INCAR, POSCAR, POTCAR, KPOINTS) that you used in both calculations, as well as their respective OUTCAR files? It will help with tracing the issue.
Kind regards,
Pedro
Re: Band structure with vaspwave.h5
Posted: Thu Jun 12, 2025 4:26 pm
by tomasz.w
Dear Pedro,
I'm attaching the files to this post.
Kind regards,
Tomasz
Re: Band structure with vaspwave.h5
Posted: Fri Jun 13, 2025 2:09 pm
by pedro_melo
Dear Tomasz,
After testing your files, I noticed that you are setting LH5=.TRUE.. When set to false, VASP actually writes information to the CHGCAR file, which is then used in the next step for the band structure, even with ICHARG=11.
I am not sure right now why this happens, so for now I can just advise you to keep LH5=.FALSE.. With that you can obtain a band structure, as I show in the attached image. I will investigate this further and come back to you.
Kind regards,
Pedro