[gpaw-users] Plot pseudo charge density

[Jens Jørgen Mortensen]

Den 05-11-2014 kl. 13:00 skrev Niels Bendtsen Halck:
> Hi
>
> I am interested in plotting some isosurfaces with the pseudo charge density.
>
> However most of the solutions that I have found fails for non cubic cells such as the trick at the summer school:
> https://wiki.fysik.dtu.dk/gpaw/exercises/faeq.html#making-x-y-plots

The latest development version of ASE should be able to do that:

     $ python -m ase.visualize.mlab -C gpaw abc.gpw

https://wiki.fysik.dtu.dk/ase/ase/visualize/visualize.html#mayavi

Jens Jørgen

>
> Also I have tried VMD which does not generate very nice isosurfaces for some reason and then J-mol. J-mol seems fine but I am unsure if I can get publishable quality images.
>
> I would really like to use Mayavi for it. Do any of you have a script that can do charge density isosurfaces on non-cubic cells?
>
> Sincerely
> Niels Bendtsen Halck
> Ph.d.-studerende
> FYS-CAMD
> DTU Fysik
> Bygning 307
> 2800 Kgs. Lyngby
> Direkte telefon 45253177
> ntben at fysik.dtu.dk
> www.fysik.dtu.dk
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