<div dir="ltr"><div>Dear Prof. Paolo<br><br>I have figured out that pp.x can be run on different number of processors than what have been used for scf and nscf calculations, but projwfc.x cannot. If one has to use both of these post-processing tools, what he/she should do? Should not use wf_collect option at all or is there any other way ? <br><br></div><div>Thanks <br></div><div>Manjusha<br></div><div>PhD Student<br></div><div>IIT Kanpur, India<br><br></div></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature"><div dir="ltr"><div>Manjusha<br><br></div></div></div></div>
<br><div class="gmail_quote">On Tue, Jul 28, 2015 at 3:42 PM, Manjusha Chugh <span dir="ltr"><<a href="mailto:chughmanjusha@gmail.com" target="_blank">chughmanjusha@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><div>Thanks for your reply Prof. Paolo<br><br></div>I am using espresso-5.0.2<br></div><div class="gmail_extra"><span class=""><br clear="all"><div><div><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></span><div><div class="h5"><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>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><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>
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