[Pw_forum] Spherical integration of spin

[Stefano Baroni]

Dear Sei:

> Anyone know how to perform spherical integration of spin by PWscf?

can you explain more precisely what you mean? the integration of the  
spin polarization over atom-centered sphere, o something more esoteric?

> Or is there any other methods in PWscf can be used to determine  
> oxidation state of an ion?

charge population analysis?

Stefano Baroni

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

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