[Pw_forum] Spherical integration of spin

Nicola Marzari marzari at MIT.EDU
Wed Sep 12 02:05:25 CEST 2007

Stefano Baroni wrote:

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

Exactly - you want to look at the projecwfc postprocessing tool,
so that you can e.g. project onto d-atomic orbitals, and see
how much your ground state overlaps with those.


Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu

More information about the users mailing list