[Pw_forum] converter for XYZ file of B.O MD.

[Axel Kohlmeyer]

On Mon, Jan 19, 2015 at 12:54 AM, FF_解析セ_奥野幸洋
<yukihiro.okuno at fujifilm.com> wrote:
> Dear PWSCF users and developer.
>
> I'm now try to calculate Born Oppenheimer molecular dynamics.
> I want to see the trajectory of molecular dynamics of pw.x
> by using VMD.
>
> Are there any converter script for pw.x output file to XYZ file
> (not only the initial or final, but the all the trajectory of atomic
> positions) for viewing VMD software?

the .xyz file format is a bad choice, since it doesn't contain the box
information and thus prohibits using periodic copies of the data in
VMD. you should instead use the pwo2xsf.sh script to generate an .xsf
file format animation and visualize it with VMD. .xsf is a file format
supported by VMD and the converter script is part of the QE
distribution.

axel


>
> Sincerely,
>
> Yukihiro Okuno
>
> --
>
>
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-- 
Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.