Noncollinear calculation and MAGMOM tag

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


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suddha
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Noncollinear calculation and MAGMOM tag

#1 Post by suddha » Fri Apr 26, 2013 10:26 am

Sir,
I have a POSCAR file with 32 atoms with 3 different types of atoms (4 8 20)
The non-spin, spin-polarized calculations run quite well.
If I use the tags in the INCAR
LMAXMIX= 6
VOSKOWN= 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LREAL = AUTO
NPAR = 4
ISYM = 0
LSORBIT= .TRUE
LNONCOLLINEAR =.TRUE
for a noncollinear calculation
The job runs well even though it may not make sense as I have not used the MAGMOM tag. Now, if I put the MAGMOM tag as
MAGMOM = 0 0 -5 0 0 5 0 0 5 0 0 -5 3*8*0 3*20*0

I get an error IERR=0, N=12 found.
As suggested in the example "Tutorial 4" by Marsman, I have removed the ISPIN=2 tag.
Can anybody suggest what is the problem in the MAGMOM tag.

Thanks
Suddha
Last edited by suddha on Fri Apr 26, 2013 10:26 am, edited 1 time in total.

admin
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License Nr.: 458

Noncollinear calculation and MAGMOM tag

#2 Post by admin » Fri Apr 26, 2013 12:09 pm

3*8*0 is not valid format.
Last edited by admin on Fri Apr 26, 2013 12:09 pm, edited 1 time in total.

suddha
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Posts: 10
Joined: Mon Apr 15, 2013 3:43 pm

Noncollinear calculation and MAGMOM tag

#3 Post by suddha » Fri Apr 26, 2013 1:02 pm

Thanks Admin,
MAGMOM= 0 0 -5 0 0 5 0 0 5 0 0 -5 24*0 60*0
Works.

Thanks and regards
Last edited by suddha on Fri Apr 26, 2013 1:02 pm, edited 1 time in total.

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