mturiansky / wavecar2unk Goto Github PK

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:

1. The number of grid points on each axis is different than NGX, NGY and NGZ.
2. One can not specify which band they want to include.

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!