[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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