Entries of MAGMOM with LSORBIT = .TRUE.

Queries about input and output files, running specific calculations, etc.


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mdmukadam
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Entries of MAGMOM with LSORBIT = .TRUE.

#1 Post by mdmukadam » Fri Nov 04, 2011 2:18 pm

For spin-orbit calculations, where LSORBIT = .TRUE.
How to make entries for MAGMOM when there are a large number of atoms?
For example, in case of Ca3Co2O6, there are 22 atoms in the unit cell.
Co Ca O
4 6 12

When spin-orbit calculation is not considered, writing MAGMOM is simple
MAGMOM = 2*0 2*5 6*0 12*0

How to do that when LSORBIT = .TRUE. ?

thanks in anticipation.
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Last edited by mdmukadam on Fri Nov 04, 2011 2:18 pm, edited 1 time in total.
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magal
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Entries of MAGMOM with LSORBIT = .TRUE.

#2 Post by magal » Fri Nov 04, 2011 3:42 pm

Hi
Please read one of the previous thread:
http://cms.mpi.univie.ac.at/vasp-forum/ ... .php?3.833

Good luck
Marta
Last edited by magal on Fri Nov 04, 2011 3:42 pm, edited 1 time in total.
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liuhongfei

Entries of MAGMOM with LSORBIT = .TRUE.

#3 Post by liuhongfei » Fri Nov 18, 2011 1:19 pm

Hi
in my opinion, for MAGMOM, 6*0 12*0 is equal to 18*0. so, when LSORBIT = .True., you just need to increase the multiplier in the MAGMOM. such as, 54*0 for 6 Ca and 12 O .
good luck
Last edited by liuhongfei on Fri Nov 18, 2011 1:19 pm, edited 1 time in total.
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