[Pw_forum] bug in atlas

[Marcos Verissimo Alves]

Hi all,

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

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