PARCHG with LSORBIT=.TRUE. returns negative values

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christopher_lane19 · #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.

#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?

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

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PARCHG with LSORBIT=.TRUE. returns negative values

PARCHG with LSORBIT=.TRUE. returns negative values

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

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