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Dear Duy Le and all,<br>
<br>
my calculation started from scratch as you can see in my input. Due
to that, I am confused by this error.<br>
<br>
Does anyone have other guess?<br>
<br>
Pedro<br>
____________________<br>
IFGW - Unicamp - Brazil<br>
<br>
<br>
<div class="moz-cite-prefix">Em 18-07-2012 18:29, Duy Le escreveu:<br>
</div>
<blockquote
cite="mid:CAF-j6z83BuC67r5skf2q1oyCgei8xYun_TV8oYYyqT3Ri8N2uQ@mail.gmail.com"
type="cite"><br>
<br>
<div class="gmail_quote">On Wed, Jul 18, 2012 at 5:05 PM, Pedro
Augusto F. P. Moreira <span dir="ltr"><<a
moz-do-not-send="true" 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 moz-do-not-send="true"
href="http://www.physics.ucf.edu/%7Edle" 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>
<br>
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</blockquote>
<br>
<pre class="moz-signature" cols="72">--
Pedro Moreira
IFGW - Unicamp - Brazil</pre>
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