[Pw_forum] Old problem with cppp.x
Negar Ashari Astani
negarastani at gmail.com
Mon Jul 9 14:18:31 CEST 2012
Hello everyone,
I'm confronting a probably stupid problem with cppp.x! I saw this problem
being reported two times in the forum:
http://www.democritos.it/pipermail/pw_forum/2011-February/019298.html
http://www.democritos.it/pipermail/pw_forum/2008-May/009020.html
Having read those, I'm still getting the following error:
Cannot open file ....espresso/out/cp_51.save/data-file.xml
I checked the corresponding address, and the files are there!
and I also renamed the save directory and files to match the default cp_51
and .....
This is my input file for cppp.x:
&INPUTPP
! prefix=Anatase,
fileout=out,
output=xsf,
outdir=..mypath../espresso/out,
wfcdir=..mypath../espresso/out,
lcharge=.TRUE.,
lforces=.TRUE.,
ldynamics=.TRUE.,
lpdb=.TRUE.,
lrotation,
ns1, ns2, ns3,
np1, np2, np3,
nframes=50,
! ndr=90,
! ndw=91,
atomic_number(1) 22
atomic_number(2) 8,
charge_density,
state= KS_1,
lbinary=.TRUE.
/
Although I'm using Q.Espresso.5, I tried to replace fpmdpp.f90 with the
file provided by Paolo in the second link!
That didn't work either!
Many thanks,
Nash
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