[Pw_forum] problem with average.x (average potential) calculation
Tram Bui
trambui at u.boisestate.edu
Tue Apr 10 00:39:38 CEST 2012
Dear All QE Users,
I did an average.x calculation for my bulk SiC structure. I know the
process includes: scf calculation, pp.x to obtain 3D potential, then
average.x to obtain macroscopic 1D potential. For an input file of
average.x calculation, and I defined the nfile=1, since I have only one
data file from pp.x calculation. I got an error say: "nfile value is
wrong". Would you please give me some suggestion on what might be the issue?
Thank you very much,
Tram Bui
M.S. Materials Science & Engineering
trambui at u.boisestate.edu
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120409/7ca1bba3/attachment.html>
More information about the users
mailing list