PARCHG with LSORBIT=.TRUE. returns negative values

Problems running VASP: crashes, internal errors, "wrong" results.

Moderators: Global Moderator, Moderator

Locked
Message
Author
christopher_lane19
Newbie
Newbie
Posts: 1
Joined: Mon Nov 18, 2019 3:51 pm

PARCHG with LSORBIT=.TRUE. returns negative values

#1 Post by christopher_lane19 » Fri Jun 12, 2020 5:04 pm

To whom it may concern,
I am running a calculation with SOC (LSORBIT=.TRUE.) and I am finding negative values in the PARCHG.
Is there a bug, or is charge decomposition not supported for spinor wave functions?

I have found similar posts, but they were from 2015 and much older, and they offered no solution.

Any insights would be helpful.

martin.schlipf
Global Moderator
Global Moderator
Posts: 162
Joined: Fri Nov 08, 2019 7:18 am

Re: PARCHG with LSORBIT=.TRUE. returns negative values

#2 Post by martin.schlipf » Mon Jun 15, 2020 6:15 am

Can you provide a set of input files INCAR, POSCAR, KPOINTS, POTCAR to reproduce this error?

Which version of VASP are you using?

ferenc_karsai
Global Moderator
Global Moderator
Posts: 99
Joined: Mon Nov 04, 2019 12:44 pm

Re: PARCHG with LSORBIT=.TRUE. returns negative values

#3 Post by ferenc_karsai » Mon Jun 15, 2020 6:56 am

Please read the forum guidelines!

Locked