The ABINIT Users Mailing List ( CLOSED )

[Rob <spamrefuse@yahoo.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?

I like VMD for visualization. I'm about to write a plugin for VMD,
so that ABINIT-generated files can be read directly by VMD.
I'm interested in structure configurations and charge densities.
The easiest files to parse for structure information are the _GEO files.

Rob.


> 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.