My Community

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.

check
NUPDOWN
and
MAGMOM
in the Manual!!
it is what u are searching for :-)