[Pw_forum] Spherical integration of spin

Stefano Baroni baroni at sissa.it
Tue Sep 11 21:39:14 CEST 2007

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 -  
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

Please, if possible, don't  send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20070911/a8840bba/attachment.html>

More information about the users mailing list