[Pw_forum] file format blues

aaron at nemo.physics.ncsu.edu aaron at nemo.physics.ncsu.edu
Mon Jan 17 15:24:50 CET 2005

Hi All,

I'm trying to view my charge density output.  I succeed to write an xsf 
file but I do not have a viewer (vmd 1.8.3 is failing on my platform(s)).
I'd like to write a cube file, but the chdens.x complains when I set my 
output_format=6.  The error is "Atom C not found".  How can I alleviate 
this error?  I'd like to note that I'm trying to generate a cube file 
from densities of a complete system and taking the difference between 
that and it's constituents (illustrated below).  Could this be the 
problem?  Has anyone experience with converting a .xsf to .cube format?
I'm appending my input file for chdens.x to the end of this message.

Thanks for your kind and helpful suggestions,


   nfile = 3,
   filepp(1) = '../C32form.bs/C32formbscharge',
   filepp(2) = '../C32.bs/C32bscharge',
   filepp(3) = '../form.bs/${JOB}charge',
   weight(1) =-1.0,
   weight(2) = 1.0,
   weight(3) = 1.0,
   iflag = 3,
   plot_out = 1,
   output_format = 5,                        !! 6 for cube file
   fileout = '${JOB}rho.dat',
   nx=10, ny=10, nz=10
${CD} < ${JOB}.chdens.in > ${JOB}.chdens.out

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