No, you cannot restrict the magnetic moment of individual atoms.
You can only set the starting moments of each atom for the scf cycle
and eventually the total moment of the cell.
Am 04.03.2015 um 05:19 schrieb محمد ارشد فرحان:
Dear Wien2k Developers and user,
hi,
I'm studying charge transfer
Dear Wien2k Developers and user,
hi,
I'm studying charge transfer mechanisms within LaCaMnO3 which has a mixture
of Mn+3 and Mn+4 oxidation state.
it is AFM with 4 Mn atoms in unit cell.
I want to fix magnetic moments of Mn atoms individually (i.e., different
magnetic moments for different Mn
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