[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.
nicola
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