[Wien] Constrained moment afm calculations
Fabio Bernardini
fabio.bernardini at dsf.unica.it
Fri Feb 25 16:25:38 CET 2011
Dear all
I would like to perform magnetic moment constrained calculations for AFM
ordering
that is I would like to force the magnetic moment of atoms on sublattice
Up to be +M
and those on sublattice Dn to be -M. Since runafm_lapw runs first the UP
case and than copies it in the
DOWN one I guess it would be possible to modify the script in
runafm_lapw to get constrain in the UP
calculations.
Can someone give me hints on what to add to runafm_lapw to get correctly
the constraint ?
Thanks you
F. Bernardini
--
Fabio Bernardini
ADDRESS :
Dipartimento di Fisica
Universita' di Cagliari,
Cittadella Universitaria
S.P. Monserrato-Sestu Km 0.700
I-09042 MONSERRATO (CA), Italy
Cod. Fis.: 80019600925 |
P. IVA : 00443370929 |
fax +39 070 510171
e-mail: fabio.bernardini at dsf.unica.it
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