[Pw_forum] spin orbital structure in crystal

[Gabriele Sclauzero]

yumin qian wrote:
>     Is there anyone konw how to draw a picture of spin or d orbit 
> orientation on a crystal lattice .

The spin orientation can be plotted via pp.x using plot_num=6 for collinear LSDA, or 
plot_num=13 for noncollinear calculations.

For orbital ordering you can devise something to visualize in a way that you like the 
information given by projwfc.x, which projects KS eigenstates onto atomic wave-functions 
(including the 5 d orbitals on the atoms which have those orbitals in valence).

HTH

GS


>     Is there any tool that can be used.
>    Many thanks .
>    
> -- 
> Sincerely Y. M. Qian
> Lab.of Condensed Matter Theory and Materials Computation
> Institute of Physics
> Chinese Academy of Sciences
> Tel:  + 8610 8264 9147
> E-Mail:yuminqian at gmail.com <mailto:E-Mail%3Ayuminqian at gmail.com>
> P.O.Box 603   Beijing 100190
> China
> 
> 
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