[gpaw-users] a very simple question (Jason Gruber)

[John Kitchin]

Here is a way to plot a plane of electron density data (the code is
for Dacapo, but you can probably modify it easily enough for gpaw).

http://gilgamesh.cheme.cmu.edu/jacapo/jacapo/1-molecules/1.2-calculating-simple-properties/1.2.3-volumetric-data/1.2.3.0-volumetric-data.html

http://gilgamesh.cheme.cmu.edu/jacapo/jacapo/9-numerics/9.4-curve-fitting/9.4.0-curve-fitting.html#interpolation

John

-----------------------------------
John Kitchin
Associate Professor
Doherty Hall A207F
Department of Chemical Engineering
Carnegie Mellon University
Pittsburgh, PA 15213
412-268-7803
http://kitchingroup.cheme.cmu.edu





On Mon, Mar 21, 2011 at 7:00 AM,
<gpaw-users-request at listserv.fysik.dtu.dk> wrote:
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>   1. Re: a very simple question (Jason Gruber)
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> Message: 1
> Date: Sun, 20 Mar 2011 07:00:06 -0400
> From: Jason Gruber <gruberja at gmail.com>
> Subject: Re: [gpaw-users] a very simple question
> To: Jibiao Li <jibiaoli at gmail.com>
> Cc: gpaw-users at listserv.fysik.dtu.dk
> Message-ID:
>        <AANLkTi=F+9HvfgjmTGp5cdo8VWXh30O6h5J-ByOTAcVg at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Jibiao,
> I don't know if there's any easy way to do it with ASE, but if you're
> willing to so a small amount of programming, I'd suggest converting the data
> to a VTK file format and then visualizing with ParaView.  Do a search or
> look on vtk.org for "VTK file formats" and in particular look for the VTI
> format.  ParaView is open source and is at paraview.org.  It does a very
> nice job of rendering slices through 3D data.
>
> On Sat, Mar 19, 2011 at 2:59 PM, Jibiao Li <jibiaoli at gmail.com> wrote:
>
>> Hi, All
>> Let me ask a very simple question about electron density. It's easy to
>> obtain volumetric electron density through  'get_all_electron_density', but
>> how could you obtain electron density in a specified plane. This function
>> can also realized in other software, but how can I cutting through a certain
>> atomic plane in ASE to visualize 2D electron density? Do I need to specify
>> directions in 'get_all_electron_density'? Thanks
>>
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