Dear Gabriele, Thanks for your reply, I should have been more thoughtful about the quotations! I'll put my actual input here:
&INPUTPP ! prefix = 'Anatase', fileout ='out', output = 'xsf', outdir = '/scratch/negar/espresso/out/', lcharge=.TRUE., lforces=.TRUE., ldynamics =.False., lpdb=.TRUE., lrotation = .False., ! ns1, ns2, ns3, ! np1, np2, np3, ! nframes=50, ndr=50, ! ndw=91, atomic_number(1)=22 atomic_number(2)=8, ! charge_density= 'full', state= 'KS_1', lbinary=.TRUE. / I'm still getting the same error! and what surprises me is that I have set the ndr value equal to 50 in both my cp.in and cppp.in and the program is still looking for cp_51.save! which doesn't exist! (Even if I change the folder name to 50 manually, that wouldn't change anything!) Many thanks, Nash On Mon, Jul 9, 2012 at 2:18 PM, Negar Ashari Astani <negarastani at gmail.com>wrote: > > 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 > > > -- Negar Ashari Astani PhD student Laboratory of Computational Biochemistry and Chemistry (LCBC) Swiss Federal Institute of Technology (EPFL) BCH 4118 (Bat. BCH) CH-1015 Lausanne Phone: +41 (0)21 693 03 26 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120709/9e01ff18/attachment.htm
