[Pw_forum] Xcrysden

[lan haiping]

On Fri, Apr 3, 2009 at 7:43 PM, S. K. S. <sks.jnc at gmail.com> 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 (except .pwi or .pwo files).
>

Yes, you can, please have a look at the format of XSF file.

>
> 2. How to print the thermometer in Xcrysden???
> Everytime I get an error saying "could not execute /usr/bin/convert".
>
You should install GIMP, a GNU image processor.

>
> I'll be highly obliged if anyone kindly discuss the above issues.
> regards,
> SKS
> JNCASR
> Bangalore
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-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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