[gpaw-users] Plot pseudo charge density

[Jens Jørgen Mortensen]

On 11/05/2014 01:20 PM, Jens Jørgen Mortensen wrote:
> 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:

Hmm, looks like there is a bug in ASE!  Filip is working on a fix ...

Jens Jørgen

>
>     $ 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 at listserv.fysik.dtu.dk
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>