[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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