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