VASP Forum

Dear VASP,

When I perform a one-shot calculation using the KPOINTS_OPT method (in this case to calculate the DOS) all my projected spin down components in the vaspout.h5 file have a value of zero. Only the spin down component for the total DOS seems to be written correctly to the vaspout.h5 file.
I have attached the input files for my calculation (excluding POTCAR) here where I use the one-shot method to calculate the HSE06 DOS for my system. This calculation was performed with VASP version 6.6.0.
In the attached files:
1_SCF is a PBE SCF calculation to obtain an initial guess for the wavefunctions
2_DOS is the "one-shot" HSE06 DOS calculation with KPOINTS_OPT

Is there currently any solution to this issue or will it be fixed in future versions of VASP?

Kind regards,
Oliver

Dear Oliver,

Thank you for posting on the VASP forum. I was able to reproduce your issue and can confirm that this is a bug. Fortunately, the fix is very simple and I have attached a small git patch that fixes the issue. Ask someone with access to the source code to apply it.

To apply the git patch, extract the fix-pardos.patch from inside the uploaded zip archive to your VASP root directory and run

git apply fix-pardos.patch

Afterwards, you need to recompile VASP. I hope that this will solve your issue.