[xcrysden] molecular orbital

[Tone Kokalj]

On Sat, 2012-11-17 at 11:57 -0800, somayeh fotohi wrote:
> 
> 
> Dear all
>         
>          I have one question about molecular orbitals.
>         
>         I run the code scf.in and nscf.in with quantum espresso then
>         disentangle.x ,wanneir.x and plot.x using WANT package.
>         
>         I want to show many molecular orbital by xcrysden but i see
>         one molecular orbital  per atom each time .
>         how plot many molecular orbital at simultaneously by
>         xcrysden?

You can plot one MO at a time; by superimposing many MOs one on top of
the other little could be understood (too many data). However, there is
an automatic way to plot all the orbitals one after the other with the
same display options via the xcrysden's scripting capability. See the
following example in the xcrysden subdirectory: 

examples/Scripting/plot_all_MO.sh

Therein you will find descriptions how to do it.

Regards, Tone

-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

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