[Pw_forum] xcrysden visualization

Tone Kokalj tone.kokalj at ijs.si
Mon Mar 17 13:16:34 CET 2014

On Mon, 2014-03-17 at 17:23 +0530, mayank gupta wrote:
> Dear users
> I am not able to visualize the crystal structure with ibrav=-12 flag.

This is correct; ibrav=-12 is not yet supported by xcrysden.

>  Please suggest the possible alternatives. 

Here is the trick how you can still see the pertinent structure with

1. generate your input file

2. run pw.x on this input file for, say, only a few seconds, so that the
initial coordinates are written to output file, i.e.:

pw.x < file.in > file.out
(press Control-C after a few seconds)

3. visualize the "Initial Coordinates" from this input file, i.e.:

xcrysden --pwo file.out


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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