Dear all,
Previously I posted this question in the Bugreports section which is definitely wrong place for such a question
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
LSORBIT = .TRUE.: PARCHG problem
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blazing
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LSORBIT = .TRUE.: PARCHG problem
Last edited by blazing on Sun Jan 06, 2013 7:57 am, edited 1 time in total.
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support_vasp
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Re: LSORBIT = .TRUE.: PARCHG problem
Hi,
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