[Pw_forum] spin orbital structure in crystal

[yumin qian]

Thanks for your reply ,I will try it .

2009/9/28 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   E-Mail%3Ayuminqian at gmail.com >
> > P.O.Box 603   Beijing 100190
> > China
> >
> >
> > 
> >
> > ___
> > Pw_forum mailing list
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>
> --
>
>
> 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
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-- 
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 
P.O.Box 603   Beijing 100190
China
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[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 
> 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] spin orbital structure in crystal

[yumin qian]

  My dear friends
Since the interplay of spin ,orbital ,charge and lattice is a important
topic in strongly correlated system.
spin ordering and orbital ordering is prevalent in transitional metal
compounds , to illustrate these ordering by figures give us a vivid
understanding or the ordering parameter .
Is there anyone konw how to draw a picture of spin or d orbit
orientation on a crystal lattice .
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 
P.O.Box 603   Beijing 100190
China
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