[Pw_forum] Compatibility between XCrySDen and Quantum ESPRESSO

Tone Kokalj tone.kokalj at ijs.si
Fri Jun 17 13:28:47 CEST 2011

On Wed, 2011-06-15 at 10:22 -0700, Izaak Williamson wrote:
> Hello everyone,
> I use XCrySDen frequently to view my structures built with Quantum
> ESPRESSO. When I open old relax output files in XCrySDen that were
> produced with espresso-3.2.3, I can view "latest coordinates" or "all
> coordinates as animation" with no troubles. When I was using
> espresso-4.1.3, there must have been a certain line (or lack of a
> line) in the output files that made them not work in XCrySDen.
> Specifically, when I open these outputs in XCrySDen, only the "view
> initial coordinates" button works. By viewing "optimized coordinates"
> I get an error that reads:
>    ERROR: while executing exec
> sh ../XCrySDen-1.4.1bin-static/scripts/pwo2xsf.sh
> --optcoor ../relax.out > pwo2xsf.xsf.

You are using an old and outdated version of xcrysden (1.4.1), which is
much older then QE v4. This is also the reason of non compatibility!

Why don't you try with the new version:

Regards, Tone

Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

Please, if possible, avoid sending me Word or PowerPoint attachments.
See:  http://www.gnu.org/philosophy/no-word-attachments.html

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