[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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