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MAGMOM tag

Posted: Mon Jun 03, 2013 3:46 pm
by ccccc
Does anyone can help me with the usage of MAGMOM tag in spin polarized band structure calculations please?

In which step do i need to use it? In SC (ICHARG=2) or NSC (ICHARG=11)

many thanks

MAGMOM tag

Posted: Wed Jun 12, 2013 4:54 pm
by admin
MAGMOM is the INITIAL GUESS for the magnetic moments of the atoms
in the cell. you should set it for the SCF calculation already.