Sorry for repeating the e-mail, but the subject was not correct...
I have performed a parallel calculation for relaxing a dithiol, and the
results came out fine. Now I want to plot |psi|^2 of the band immediately
above the Fermi level (the LUMO). I am running pp.x with the following
input:
&inputpp
prefix = 'dithiol_relax'
outdir = './'
filplot = 'dithiol_relax_pp'
plot_num = 7
kpoint = 0.000 0.000 0.000
kband = 14
lsign=.false.
/
&plot
iflag = 3
output_format = 5
fileout = 'dithiol.lumo.xsf'
/
I suspect the problem is in the "kpoint" entry. I have already tried
setting it to "Gamma", "1", and last as shown above, but with no success.
I am obtaining the following error:
Program POST-PROC v.3.0 starts ...
Today is 23Jan2007 at 19:33:29
Parallel version (MPI)
Number of processors in use: 4
R & G space division: proc/pool = 4
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from postproc : error # 18
reading inputpp namelist
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
What is wrong in the inputpp section?
Marcos
--
Dr. Marcos Verissimo Alves
Post-Doctoral Fellow
Condensed Matter and Statistical Physics Sector
International Centre for Theoretical Physics
Trieste, Italy
--------
I have become so addicted to vi that I try to exit OpenOffice by typing :wq!
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--
Dr. Marcos Verissimo Alves
Post-Doctoral Fellow
Condensed Matter and Statistical Physics Sector
International Centre for Theoretical Physics
Trieste, Italy
--------
I have become so addicted to vi that I try to exit OpenOffice by typing :wq!
