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[matthieu verstraete <matthieu.jean.verstraete@gmail.com>]

once you have the structure, you can probably run the same input with
a very lax tolerance, low ecut, 1 k-point, and nstep 1 (in a different
directory of course, and transferring the converged lattice and atomic
positions to the new input file) setting prtgeo 1: the electronic
states are not used to give geo information. Tell us if it works.

How do you use the GEO files for visualization?

Matthieu


On Mon, May 25, 2009 at 1:52 PM, Rob <spamrefuse@yahoo.com> wrote:
>
> Hi,
>
> I learned that a useful interface for visualization are the foobar_GEO 
> output files,
> by specifying "prtgeo 1" in the input file.
>
> Now, if I did not (or have fogotten to) add this variable in the input 
> file, is there a
> way to generate these "_GEO" files afterwards, without running the whole 
> calculation
> again....?
>
> Thanks,
> Rob.
>
>
>
>



-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

European Theoretical Spectroscopy Facility (ETSF)
Dpto. Fisica de Materiales,
U. del Pais Vasco,
Centro Joxe Mari Korta, Av. de Tolosa, 72,   Phone: +34-943018393
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Mail : matthieu.jean.verstraete@gmail.com
http://www-users.york.ac.uk/~mjv500