[CPMD-list] Visualization techniques w/ CPMD

[Martijn Zwijnenburg]

Dear Markus,

There exists a program named cpmd2cube which can convert 
DENSITY files into a Gaussian cube file. The latter can be read in 
Molden (http://www.cmbi.kun.nl/~schaft/molden/howtoget.html). I'm 
not sure where to get cpmd2cube form or who's mantaining it but 
recent lecture notes suggest that it now should be part of cpmd 
distribution.

Cheers,

Martijn

On 11 Oct 2002, at 16:05, Markus J Buehler wrote:

> Hallo
> 
> Could someone give some details about visualization of the data I obtain
> with CPMD? Are there any web links, or would someone like to share some
> experience with me? Did someone use IBM Data Explorer? 
> 
> In particular, 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?
>  
> 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
> Phone ++49-711-689-3579
> Fax ++49-711-689-3512
> ----------------------------------------------------------------------
> 
> 
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Martijn Zwijnenburg
Lab. of Applied Organic Chemistry and Catalysis
Delft University of Technology
Julianalaan 136
2628 BL Delft
The Netherlands
Tel: 0031-(0)152782691
Fax: 0031-(0)152784700
e-mail: M.A.Zwijnenburg at tnw.tudelft.nl
web page: http://come.to/tock