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
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ccccc
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MAGMOM tag
Last edited by ccccc on Mon Jun 03, 2013 3:46 pm, edited 1 time in total.
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MAGMOM tag
MAGMOM is the INITIAL GUESS for the magnetic moments of the atoms
in the cell. you should set it for the SCF calculation already.
in the cell. you should set it for the SCF calculation already.
Last edited by admin on Wed Jun 12, 2013 4:54 pm, edited 1 time in total.