[gpaw-users] fixmagmom and nbands
Nichols A. Romero
naromero at alcf.anl.gov
Thu Nov 18 22:45:10 CET 2010
Hi,
Does fixmagmom=True impose a constraint on nbands?
Supposed my total initial magnetic moment is M and I have
N valence electrons, then would nbands need to be at least:
nbands = N/2 + M
--
Nichols A. Romero, Ph.D.
Argonne Leadership Computing Facility
Argonne National Laboratory
Building 240 Room 2-127
9700 South Cass Avenue
Argonne, IL 60490
(630) 252-3441
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