<br><br><div class="gmail_quote">On Wed, Jul 18, 2012 at 5:05 PM, Pedro Augusto F. P. Moreira <span dir="ltr"><<a href="mailto:pmoreira@ifi.unicamp.br" target="_blank">pmoreira@ifi.unicamp.br</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">

  Dear all,<br>
<br>
  I am trying  to pw.x, but the following error happens:<br>
<br>
  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
      task #         0<br>
      from diropn : error #        10<br>
      error opening /home/pedro/Documentos/espresso-5.0/exec/h2o.wfc1<br>
  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
  I imagine that the pw.x should open the wcf1 file.</blockquote><div> </div><div>It does not need to open any file since you start your calculation from scratch</div><div><br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">

Am I rigth? Can<br>
anyone say why this error is happening? I managed to run the same<br>
simulation, but with an isolated molecule. My input follows below.<br>
<br>
</blockquote><div class="gmail_quote"><br></div>Delete outdir or change prefix will help.</div><div class="gmail_quote">----------------------------------------------------</div><div class="gmail_quote">Duy Le<br>Postdoctoral Associate<br>

Department of Physics<br>University of Central Florida.<br>Website: <a href="http://www.physics.ucf.edu/~dle" target="_blank">http://www.physics.ucf.edu/~dle</a><br><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">

  Thanks,<br>
<br>
  Pedro<br>
<br>
--<br>
Pedro Moreira<br>
<br>
IFGW - Unicamp - Brazil<br>
<br>
#########################################################<br>
&control<br>
calculation='relax',<br>
restart_mode='from_scratch',<br>
pseudo_dir='/home/pedro/Documentos/espresso-5.0/pseudo',<br>
outdir='/home/pedro/Documentos/espresso-5.0/exec',<br>
prefix='h2o',<br>
tprnfor = .true.,<br>
nstep = 1,<br>
/<br>
&system<br>
ibrav = 0,<br>
nat = 1080, ntyp = 2,<br>
ecutwfc = 70.0, ecutrho = 850.0,<br>
/<br>
&electrons<br>
electron_maxstep = 500,<br>
/<br>
&ions<br>
/<br>
ATOMIC_SPECIES<br>
H 1.00790 H.blyp-van_ak.UPF<br>
O 15.9994 O.blyp-van_ak.UPF<br>
CELL_PARAMETERS angstrom<br>
22.15 0.000 0.000<br>
0.000 23.02 0.000<br>
0.000 0.000 21.55<br>
K_POINTS crystal<br>
1<br>
0.00000000 0.00000000 0.00000000 1.000000e+00<br>
ATOMIC_POSITIONS angstrom<br>
<br>
1080 atoms<br>
######################################################<br>
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</blockquote></div><br>