[Pw_forum] RE : RE : A question on atomic magnetic moments

[Giovani Faccin]

Nicola,

Now I understand it!  :P

Thanks again!

Giovani


2011/2/16 Nicola Marzari <nicola.marzari at materials.ox.ac.uk>

>
>
> Ciao Giovanni,
>
> I was suggesting just to plot them, using Xcryden, and look at their
> symmetries - then you understand we you have say, a sigma, pi or
> delta molecular orbital, etc...
>
>                        nicola
>
>
>  Unfortunately I've got no prior experience with some aspects of
>> electronic structure calculations. In particular, about the Kohn-Sham
>> eigenstates analysis you mentioned, I'm not sure what to look for there.
>> If I'm not being too much abusive, may I ask for some learning
>> directions on this? (a book or article suggestion, or perhaps an example?)
>>
>>
>
> --
> ----------------------------------------------------------------------
> Prof Nicola Marzari    Department of Materials    University of Oxford
> Chair of Materials Modelling  Director, Materials Modelling Laboratory
> nicola.marzari at materials.ox.ac.uk     http://mml.materials.ox.ac.uk/NM
>



-- 
Giovani
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