[Pw_forum] A question about pp.x and potential output

Peter Winey peterwiney at gmail.com
Thu May 3 21:45:39 CEST 2007

Dear all,

I was trying to fit/optimize some parameters of an emperical potential using
DFT calculation
results. I got stuck while using the post-processing code.

It is related to "plot_num" of the pp.x input file. In the manual, I found
three values related
to potential:

1=total potential V_bare +V_H+V_xc
2=local ionic potential
11=the V_bare+V_H potential

Now what I want is the "classical electrostatic energy or Coulombic
potential". I searched
the achive of this discussion list a bit and could not find the answer.
I also read the source
code and could not sort it out. I am wondering if it is possible at all to
seperate the Coulombic
contribution from the total potential?

Thanks in advance!
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