[Pw_forum] magnetization and spin contamination

Silviu Zilberman silviu at Princeton.EDU
Wed Nov 2 13:51:05 CET 2005


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
>
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>>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
>
>  
>




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