[Pw_forum] spin orbital structure in crystal

[yumin qian]

Thanks for your reply ,I will try it .

2009/9/28 Gabriele Sclauzero <sclauzer at sissa.it>

>
> 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 <E-Mail%3Ayuminqian at gmail.com> <mailto:
> E-Mail%3Ayuminqian at gmail.com <E-Mail%253Ayuminqian at gmail.com>>
> > P.O.Box 603   Beijing 100190
> > China
> >
> >
> > ------------------------------------------------------------------------
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
>
> --
>
>
> o ------------------------------------------------ o
> | Gabriele Sclauzero, PhD Student                  |
> | c/o:   SISSA & CNR-INFM Democritos,              |
> |        via Beirut 2-4, 34014 Trieste (Italy)     |
> | email: sclauzer at sissa.it                         |
> | phone: +39 040 3787 511                          |
> | skype: gurlonotturno                             |
> o ------------------------------------------------ o
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
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 <E-Mail%3Ayuminqian at gmail.com>
P.O.Box 603   Beijing 100190
China
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090930/ba121585/attachment.htm