LSORBIT = .TRUE.: PARCHG problem

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blazing
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LSORBIT = .TRUE.: PARCHG problem

#1 Post by blazing » Fri Jan 04, 2013 2:23 pm

Dear all,

I try to calculate the total charge density by means of Band decomposed chargedensity calculation (i.e. PARCHG file) with SOC included (LSORBIT = .TRUE.). I follow the instructions for the PARCHG calculation in manual. The outcome is very puzzling - when I integrate my PARCHG I see that the number of electrons is smaller than NBANDS.

Does anybody has idea why it is so?

When I do similar calculation without SOC everything is OK.

=========================

Some input details.

1st run - static SCF calculation (only relevant tags)
ISTART = 0
ICHARG = 1
ISYM = 0
#LWAVE = .FALSE.
#LCHARG = .FALSE.
NSW = 0
IBRION = -1

2nd run - PARCHG calculation - EVERYTHING IS THE SAME EXCEPT FOR
ISTART = 1
ICHARG = 11
LPARD = .TRUE.
NBMOD = -2
EINT = -17 # only occupied bands
LSEPB = .FALSE.
LSEPK = .FALSE.
===========================

Any suggestions are greatly appreciated.

Cheers,

Misha
Last edited by blazing on Fri Jan 04, 2013 2:23 pm, edited 1 time in total.

yuuukuma
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LSORBIT = .TRUE.: PARCHG problem

#2 Post by yuuukuma » Thu Mar 07, 2013 8:42 am

I also found smaller partial charge density with non collinear calculations with vasp.5.3.3. Is the compensation charge included in the PARCHG?

Best regards,
Yu
Last edited by yuuukuma on Thu Mar 07, 2013 8:42 am, edited 1 time in total.

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