[CPMD-list] Electron density visualization

[Francesco Filippone]

On Tue, 8 Oct 2002, Markus J Buehler wrote:

> Hallo
> I am looking for a way to visualize the electron density from my CPMD
> calculations. I have written a DENSITY file, but do not know how to
> handle this file. The program "grid.x" does not exist; and I do not know
> how to create it. How can I display the data contained in the DENSITY
> file?

Hi Markus,
together with cpmd on the web site (in the contrib directory), there is 
also a small program, cpmd2cube. It is a utility that translates DENSITY 
(or WANNIER) cpmd files into Gaussian format ".cube". It works fine for 
most of its purposes. There are some bugs, but, as far as I know, noone is 
developing it at the moment.

After the translation into a .cube format you can use one of the several 
graphic utilities you can find on the internet. One of this (my preferred 
one) is gOpenMol;
http://www.csc.fi/gopenmol/

One further choice is molden;
http://www.cmbi.kun.nl/~schaft/molden/molden.html

Ciao,
F.

>  
> Thanks for your help, I appreciate it.
>  
> Markus
>  
> ----------------------------------------------------------------------
> Markus J. Buehler
> Max Planck Institute for Metals Research
> Heisenberg St 3, D-70569 Stuttgart, Germany.
> email: m.buehler at mf.mpg.de
> Homepage  <http://shasta.mpi-stuttgart.mpg.de>
> http://shasta.mpi-stuttgart.mpg.de
> Phone ++49-711-689-3579
> Fax ++49-711-689-3512
> ----------------------------------------------------------------------
>  
> 

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