MAGMOM in noncollinear calculation

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sunray55

MAGMOM in noncollinear calculation

#1 Post by sunray55 » Fri Mar 25, 2011 1:44 am

as we know, "MAGMOM= 1 1 1 ..." can be writed as "MAGMOM= 1*n" (n is the number if ions) in collinear calculation.
My question is whether MAGMOM=0 0 1 0 0 1 0 0 1 ... can be writed as "MAGMOM= ( 0 0 1)*n" since it is difficult to write this tag in a system with more than 100 ions.

Here is my "INCAR" of a system with 68 ions:
MAGMOM = 0 0 3 0 0 3 0 0 3 0 0 3 0 0 3 0 0 3 0 0 3 0 0 3 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1
SAXIS = 0 0 1
LNONCOLLINEAR = .TRUE.
LORBMOM = .TRUE.
LSORBIT = .TRUE.
LMAXMIX = 4
ALGO= fast
ISYM = 0
GGA_COMPAT = .FALSE.

The error message is : "vasp.4.6.35 3Apr08 complex
POSCAR found : 4 types and 68 ions
Error reading item 'MAGMOM' from file INCAR.
Error code was IERR=0 ... . Found N= 105 data."

May I know what is the meaning of the Error code? There is no such error if I did a small system with the similar setting, but only a few ions (16 ions).

Many thanks.
Last edited by sunray55 on Fri Mar 25, 2011 1:44 am, edited 1 time in total.

forsdan
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MAGMOM in noncollinear calculation

#2 Post by forsdan » Mon Mar 28, 2011 8:28 pm

This issue has been discussed before in the forum. See for example

http://cms.mpi.univie.ac.at/vasp-forum/ ... .php?3.833

for considerations of the MAGMOM tag.

/Dan
Last edited by forsdan on Mon Mar 28, 2011 8:28 pm, edited 1 time in total.

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