[Pw_forum] magnetization and spin contamination

[Silviu Zilberman]

Thanks for the reply!
Silviu.

Paolo Giannozzi wrote:

>On Sunday 30 October 2005 22:58, Silviu Zilberman wrote:
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>>I have a few questions related to spin-polarized calculations in PWSCF:
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>>1. Is there a way to get the spin contamination information?
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>not presently, but in CP there is an estimation (or maybe two)
>of spin contamination that could be easily adapted to PWscf
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>>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?
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>see example 13
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>>3. Can one remove the spin-contamination by constraining to total
>>magnetization to the correct value s(s+1)?
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>I think that the constraints are on S_z (for a generic direction of z),
>not on S^2, but I might be wrong
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>Paolo
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