[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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