Projected spin down component in vaspout.h5 from KPOINTS_OPT calculation all zeros

[oliver_conquest]

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

[manuel_engel1]

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

Code: Select all

git apply fix-pardos.patch

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