[gpaw-users] Plot pseudo charge density

[Niels Bendtsen Halck]

Is the latest development version more recent than the used at the Summer School? 

Because this is just what I did and it failed stating something like 

Generic Warning: In /builddir/build/BUILD/VTK/Graphics/vtkGridSynchronizedTemplates3D.cxx, line 280
Cannot compute gradient of grid

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
________________________________________
Fra: Jens Jørgen Mortensen
Sendt: 5. november 2014 13:20
Til: Niels Bendtsen Halck; gpaw-users at listserv.fysik.dtu.dk
Emne: Re: [gpaw-users] Plot pseudo charge density

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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> gpaw-users mailing list
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