[Pw_forum] Xcrysden

[Tone Kokalj]

On Fri, 2009-04-03 at 17:13 +0530, S. K. S. wrote:
> Dear Users,
> 
> I have a couple of questions  regarding  Xcrysden.
> 1. Usually xcrysden files use the following format:
> 
>  PRIMVEC
>     5.5246078800    0.0000000000    0.0000000000
>     0.0000000000    3.9064878040    0.0000000000
>     0.0000000000    0.0000000000   19.5324384880
>  PRIMCOORD
>  14 1
>  31      0.3031580950     0.0000000000    -0.3114762280
>  31      2.6436116560     1.9532436370    -1.8580462820
>  31     -0.0518106620     0.0000000000    -3.8817233780
>  31      2.7623039400     1.9532436370    -5.8597314410
>  31      0.0000000000     0.0000000000    -7.8129756070
>  31      2.7623039400     1.9532436370    -9.7662192440
>  33      1.4763662580     1.9532436370     0.3364242780
> 
> where atomic positions  are not written in crystal co-ordinates.
> Is it possible to specify atomic positions in crystal co-ordinates in any
> of .xyz or .xsf  xcrysden input files

No! XSF uses Carthesian coordinates (Angstrom units).

> 2. How to print the thermometer in Xcrysden???
> Everytime I get an error saying "could not execute /usr/bin/convert".

You need  ImageMagick suite of programs (convert is a member of it) for
"printing" in xcrysden (actually the new xcrysden version will also try
to use netbpm if image-magick is missing).

For ImageMagick see: http://www.imagemagick.org
Note however that (probably) all linux distributions have it. So you may
find the package corresponding to your distribution.

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

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