Thanks for the reply! Silviu. Paolo Giannozzi wrote:
>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 > > >
