MAGMOM and afm

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


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Tyx

MAGMOM and afm

#1 Post by Tyx » Sun Jul 23, 2006 2:31 am

Dear all,
Can a MAGMOM have numbers with different signs,
referring to one single species in POSCAR?
So, if I have say 4 atoms of one element, can I write
in MAGMOM 2*2 2*-2, without having 2 and 2 atoms
in POSCAR, and hence having to add POTCAR at the
end of itself?
I hope the question is clear.
I have seen examples doing both, and I want to clarify.

Also..if in the MAGMOM of the above example of 4 atoms
I have say 2*2, 2*-2, 2, 0, 0 , what happens to the last
3 numbers?
Are they just ignored?

Thanks
Last edited by Tyx on Sun Jul 23, 2006 2:31 am, edited 1 time in total.

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MAGMOM and afm

#2 Post by admin » Mon Jul 24, 2006 11:38 am

1) the symmetry-check of vasp.4.6 identifies atoms with antiparallel moments as symmetry-inequivalent, even if you do not explicitely give so in POSCAR.
2) yes, all additional input numbers of MAGMOM are ignored.
Last edited by admin on Mon Jul 24, 2006 11:38 am, edited 1 time in total.

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