[CPMD-list] Recommendable visualization software?

[Axel Kohlmeyer]

On Fri, 4 Jul 2003 10:32:01 +0200 (METDST)  Henning Heiberg-Andersen wrote:

> 
> Hi,
> 
> I am looking for software for visualizing both static and dynamic 
> CPMD results, and would be grateful for your recommendation(s).

hi henning, 

there are many ways to visualize the cpmd output. 
programs that are used for that purpose here in bochum include:

Molden:   <http://www.cmbi.kun.nl/~schaft/molden/molden.html>
gOpenMol: <http://www.csc.fi/gopenmol/>
Molekel:  <http://www.cscs.ch/molekel/>
VMD:      <http://www.ks.uiuc.edu/Research/vmd/>

generally, you want to convert your trajectories into xyz
movies so that you can read them easily with those programs.
you can use the TRAJECTORY XYZ flag to get such a file
directly or use the attached traj2xyz.pl perl script
to generate a xyz movie from a GEOMETRY.xyz and a TRAJECTORY
file.

for geometry optimizations, there is a similar XYZ flag,
to get a GEO_OPT.xyz file.

for densities, electrostatic potentials and wannier functions
you can use the cpmd2cube utility to create files in the
gaussian cube format, which can be imported into the programs
named above.

for frequency calculations you can use the GAUSS suboption
to VIBRATIONAL ANALYSIS which will create the file
VIB1.log (and optionally VIB2.log) which look like part
of a gaussian frequency calculation and can be read by
all programs, that read (and understand) gaussian log files,
e.g. Molden and Molekel.

hope this helps,
	axel kohlmeyer.
	
> 
> Best regards,
> 
> Henning Heiberg-Andersen
> 
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> 

--

=======================================================================
Axel Kohlmeyer      e-mail:  axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum                   http://www.theochem.ruhr-uni-bochum.de
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.

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