[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.



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