<div dir="ltr"><div><div>Thanks for your reply Prof. Paolo<br><br></div>I am using espresso-5.0.2<br></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature"><div dir="ltr"><div>Manjusha<br></div><div>PhD Student<br></div><div>IIT Kanpur, India<br></div><div><br></div></div></div></div>
<br><div class="gmail_quote">On Tue, Jul 28, 2015 at 2:02 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>The postprocessing code figures out whether wavefunctions are "collected" or "distributed" and acts accordingly. Which code version are you using?<br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="h5">On Tue, Jul 28, 2015 at 10:26 AM, Manjusha Chugh <span dir="ltr"><<a href="mailto:chughmanjusha@gmail.com" target="_blank">chughmanjusha@gmail.com</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5"><div dir="ltr"><div><div>Dear all<br><br></div>I am using the option wf_collect in my input file for scf calculation for a system having 240 atoms, in order to collect the wave functions from different processors to one place. I am doing this so that for any postprocessing, I can use less number of processors than I had used for scf and nscf calculations.<br><br></div>But when I run pp.x to generate a .cube file, my job is crashing with the error : <br><div> <br><div><div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> task # 8<br> from openfil_pp : error # 1<br> file 12scf.wfc not found<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br></div><div>It is not finding the wfc files in the outdir. It would be so because all the wfc had been collected. <br></div><div><br>If I do not use wf_collect option, then the above error will go, but I have to use same number of processors (quite large) as used for scf and nscf calculations. But, I do not want to wait in the queue for post-processing also. Is there any solution for this? <br></div><div><br></div><div><div><div><div dir="ltr"><div>Manjusha<br></div><div>PhD Student<br></div><div>IIT Kanpur, India<br></div></div></div></div>
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216" target="_blank">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222" target="_blank">+39-0432-558222</a></font></span></span></div></div></div></div>
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