Hi,
Do you know if and how it is possible to fix (and eventually keep fixed during optimization) the total spin of the system? (i.e. magnetization of the whole supercell for surface calculations)
Is otherwise possible to set the initial spin (magnetization) of a specie?
Thanks in advance.
Regards.
fix magnetizations
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simoneca
fix magnetizations
Last edited by simoneca on Fri Sep 14, 2007 12:51 pm, edited 1 time in total.
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Greekman
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fix magnetizations
check
NUPDOWN
and
MAGMOM
in the Manual!!
it is what u are searching for :-)
NUPDOWN
and
MAGMOM
in the Manual!!
it is what u are searching for :-)
Last edited by Greekman on Sun Sep 16, 2007 8:33 am, edited 1 time in total.