On Sunday 30 October 2005 22:58, Silviu Zilberman wrote: > I have a few questions related to spin-polarized calculations in PWSCF: > > 1. Is there a way to get the spin contamination information?
not presently, but in CP there is an estimation (or maybe two) of spin contamination that could be easily adapted to PWscf > 2. One can constrain the total magnetization. The INPUT_PW file provides > some information on how it is done in the non-collinear case, but the > collinear case (nspin=2) is more obscured. Could someone explain it > some more or point me to a reference? see example 13 > 3. Can one remove the spin-contamination by constraining to total > magnetization to the correct value s(s+1)? I think that the constraints are on S_z (for a generic direction of z), not on S^2, but I might be wrong Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy
