[Pw_forum] magnetization and spin contamination
Silviu Zilberman
silviu at Princeton.EDU
Sun Oct 30 22:58:15 CET 2005
Hi,
I have a few questions related to spin-polarized calculations in PWSCF:
1. Is there a way to get the spin contamination information?
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?
3. Can one remove the spin-contamination by constraining to total
magnetization to the correct value s(s+1)?
Thanks, Silviu.
More information about the Pw_forum
mailing list