[Pw_forum] Xcrysden

S. K. S. sks.jnc at gmail.com
Fri Apr 3 13:43:27 CEST 2009


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).

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

I'll be highly obliged if anyone kindly discuss the above issues.
regards,
SKS
JNCASR
Bangalore



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