PARCHG with LSORBIT=.TRUE. returns negative values

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christopher_lane19
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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
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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?

Martin Schlipf
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ferenc_karsai
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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!

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