KPOINTS_OPT based one-shot calculation input files generation and the corresponding post-processing.

[hongyi-zhao]

I'm not sure if Pymatgen currently supports KPOINTS_OPT based one-shot calculation input file generation and the corresponding post-processing. Any tips and comments will be helpful.

Regards,
Zhao

[DanielYang59]

Hi Hongsheng,

As described in the VASP wiki you mentioned:

KPOINTS_OPT is an optional input file to perform an additional one-shot calculation after self-consistency is reached. The format is the same as for the KPOINTS file.

As such, I wouldn't expect the KPOINTS_OPT to differ from KPOINTS file except for the naming.

[hongyi-zhao]

Hello Yang,

Thank you for your comments. But this feature is available as of VASP 6.3.0 and vasp needs to be compiled with hdf5 support for some features related to this tag. So, in this sense, it's not the same as the traditional KPOINTS file.

[DanielYang59]

Please refer to the VASP WIKI for HD5 support, I don't think HDF5 in any way alters the behavior of using INCAR/KPOINTS/POSCAR/POTCAR to start a calculation?