[Pw_forum] Visualizing Quantum Espresso

Mofrad, Amir Mehdi (MU-Student) amzf5 at mail.missouri.edu
Mon Jul 11 16:10:32 CEST 2016

Thank you all for your responses.


Amir M. Mofrad

Graduate Research Assistant

Chemical Engineering Department

University of Missouri

From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf of Tone Kokalj <tone.kokalj at ijs.si>
Sent: Monday, July 11, 2016 3:16:22 AM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Visualizing Quantum Espresso

On Tue, 2016-07-05 at 20:58 +0000, Mofrad, Amir Mehdi (MU-Student)
> Dear all Quantum Espresso users and developers,
> I am aware that Xcrysden is a tool for visualizing the input and
> output files of QE. However, I was wondering if this tool has a
> feature to show vibrational modes of a molecule or a crystal.

The program dynmat.x generates the XSF file with all vibrational modes.
These are stored as "forces" in the XSF file, which means that in
xcrysden you can see them via "Display-->Forces" menu. The vibrational
modes will be then displayed one at a time with "arrows".

For the description of the dynmat.x program and its input, see the
beginning of PHonon/PH/dynmat.f90 source file.

Best regards,
Tone Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
(tel: +386-1-477-3523 // fax: +386-1-251-9385)
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