[xcrysden] pp
Álvaro Alves
asafis at yahoo.com.br
Fri Mar 13 19:12:52 CET 2009
Hello users, I am trying to use the Xcrysden, but I am not getting success. I
did a SCF calculation and can see the ouput well . However, the output
of post-processing calculation is with problem. Appears disconnected
atoms. Below, it is the input that you use to pp.
&inputpp
prefix = 'sad1'
outdir = '/home/sgi/proj/proj394/asa/trabalhos/moleculas/sad1/Cu_F-ON/scf-mp/'
filplot = 'sad1_polarization'
plot_num= 6
/
&plot
nfile = 1
iflag = 3
output_format = 6
fileout = 'sad1.polarization.xsf'
/
I think so may be a problem in pp, since the SCF calculation is correct.
Regards, Alvaro
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