Dear Gabriele,<br><br>Thanks for your reply, I should have been more thoughtful about the quotations!<br>I'll put my actual input here:<br><br>&INPUTPP<br>! prefix = 'Anatase',<br> fileout ='out',<br>
output = 'xsf',<br> outdir = '/scratch/negar/espresso/out/',<br> lcharge=.TRUE.,<br> lforces=.TRUE.,<br> ldynamics =.False.,<br> lpdb=.TRUE.,<br> lrotation = .False.,<br>! ns1, ns2, ns3,<br>
! np1, np2, np3,<br>! nframes=50,<br> ndr=50,<br>! ndw=91,<br> atomic_number(1)=22<br> atomic_number(2)=8,<br>! charge_density= 'full',<br> state= 'KS_1',<br> lbinary=.TRUE.<br>/<br><br>
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 <a href="http://cp.in">cp.in</a> and <a href="http://cppp.in">cppp.in</a> 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!)<br>
<br>Many thanks,<br>Nash<br><br><br><br><div class="gmail_quote">On Mon, Jul 9, 2012 at 2:18 PM, Negar Ashari Astani <span dir="ltr"><<a href="mailto:negarastani@gmail.com" target="_blank">negarastani@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><br clear="all">Hello everyone,<br><br>I'm confronting a probably stupid problem with cppp.x! I saw this problem being reported two times in the forum:<br>
<br><a href="http://www.democritos.it/pipermail/pw_forum/2011-February/019298.html" target="_blank">http://www.democritos.it/pipermail/pw_forum/2011-February/019298.html</a><br>
<br><a href="http://www.democritos.it/pipermail/pw_forum/2008-May/009020.html" target="_blank">http://www.democritos.it/pipermail/pw_forum/2008-May/009020.html</a><br><br>Having read those, I'm still getting the following error:<br>
<br>
Cannot open file ....espresso/out/cp_51.save/data-file.xml<br><br>I checked the corresponding address, and the files are there!<br>and I also renamed the save directory and files to match the default cp_51 and .....<br><br>
<br>This is my input file for cppp.x:<br><br><br>&INPUTPP<br>! prefix=Anatase,<br> fileout=out,<br> output=xsf,<br> outdir=..mypath../espresso/out,<br> wfcdir=..mypath../espresso/out,<br> lcharge=.TRUE.,<br>
lforces=.TRUE.,<br> ldynamics=.TRUE.,<br> lpdb=.TRUE.,<br> lrotation,<br> ns1, ns2, ns3,<br> np1, np2, np3,<br> nframes=50,<br>! ndr=90,<br>! ndw=91,<br> atomic_number(1) 22<br> atomic_number(2) 8,<br>
charge_density,<br> state= KS_1,<br> lbinary=.TRUE.<br>/<br><br>Although I'm using Q.Espresso.5, I tried to replace fpmdpp.f90 with the file provided by Paolo in the second link!<br>That didn't work either!<br>
<br>Many thanks,<br>Nash<br><br><br>
</blockquote></div><br><br clear="all"><br>-- <br><font face="arial, helvetica, sans-serif">Negar Ashari Astani<br></font><div><div><font face="arial, helvetica, sans-serif">PhD student</font></div><div><font face="arial, helvetica, sans-serif">Laboratory of Computational Biochemistry and Chemistry (LCBC)<br>
</font></div><div><font face="arial, helvetica, sans-serif">Swiss Federal Institute of Technology (EPFL)</font></div><div><font face="arial, helvetica, sans-serif">BCH 4118 (Bat. BCH)</font></div><div><font face="arial, helvetica, sans-serif">CH-1015 Lausanne </font></div>
<div><font face="arial, helvetica, sans-serif">Phone: <a value="+41216930326" style="color:rgb(6,88,181)">+41 (0)21 693 03 26</a></font></div></div><br>