[CPMD-list] cell viewer

[Alessandro Curioni]

Herbert ,


molden should read CPMD outputs , with VMD you should  give cell 
parameters by hand  -

I attach a small fortran code that read cpmd outputs and extract the nth 
geometry and cell and convert in a XTL file that you can read
with many viewers -


ALessandro








Herbert Fruchtl <herbert.fruchtl at st-andrews.ac.uk> 
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11/26/2007 12:36 AM

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Subject
[CPMD-list] cell viewer






Dear all,

Is there a viewer that can show the final geometry of an optimization (not 
an MD
run) including the cell dimensions? If not, does somebody have a script 
that
converts CPMD output to a format that commonly used viewers can read?

Thanks in advance,

  Herbert
-- 
Herbert Fruchtl
EaStCHEM Fellow
School of Chemistry
University of St Andrews


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