mturiansky / wavecar2unk Goto Github PK
View Code? Open in Web Editor NEWConverts the VASP WAVECAR to UNK files for wannier90.
License: MIT License
Converts the VASP WAVECAR to UNK files for wannier90.
License: MIT License
Hi there Mark,
First of all, great job implementing this in pymatgen
!
I've tried your code and found some stuff that I'd like to share:
NGX
, NGY
and NGZ
.Well, for the first one, I'm not sure if it's the default behavior of VASP. If it is, then never mind...
And for the other one, I think most users use exclude_bands
do exclude those dispersion less semi-core states and implementing this function would be awesome!
P.S. I've Included this function to my fix
so one can calculate these stuff directly from VASP without the hassle of rerun a NSCF calculation! Cheers!
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