[xcrysden] Generate FS pictures automatically (using the command line)

[Tone Kokalj]

On Fri, 2017-03-17 at 14:38 -0400, 
> Hello everybody,
> 
> I wanted to know, if I can create pictures (.png, .eps, .pdf) out of
> the command line.
> As far as I know, I can open bxsf-files via the following command:
> xcrysden --bxsf my_metal.bxsf
> 
> 
> 
> Then XCrySDen opens, I have to insert the correct Fermi Energy and
> select bands for Fermi Surface drawing.
> 
> Can I automate the last step?
> I want to overgive something like
> xcrysden --bxsf my_metal.bxsf (use default energy, open the band (I
> only have one) and print it)


There is no useful way to achieve something like this. The scripting
really works just for the xcrysden structure-viewer (e.g. for atomic
structures, charge densities, etc.), but not for the Fermi-surface
viewer.

I attach a small script from which you can directly open a given FS
without any band selection and energy specification (these are preset
in the script itself; see the comments inside the script for the
explanation). But it is very limited; with it you can achieve just this
and nothing else. The way it works is: 

1. edit the script
2. run it as: xcrysden -s load_FS.tcl
(where load_FS.tcl is the name of the script)


Best regards, Tone
-- 
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax: +386-1-251-9385)
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