Thanks for your reply Prof. Paolo I am using espresso-5.0.2
Manjusha PhD Student IIT Kanpur, India On Tue, Jul 28, 2015 at 2:02 PM, Paolo Giannozzi <[email protected]> wrote: > The postprocessing code figures out whether wavefunctions are "collected" > or "distributed" and acts accordingly. Which code version are you using? > > Paolo > > On Tue, Jul 28, 2015 at 10:26 AM, Manjusha Chugh <[email protected]> > wrote: > >> Dear all >> >> 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. >> >> But when I run pp.x to generate a .cube file, my job is crashing with the >> error : >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> task # 8 >> from openfil_pp : error # 1 >> file 12scf.wfc not found >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> >> It is not finding the wfc files in the outdir. It would be so because all >> the wfc had been collected. >> >> 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? >> >> Manjusha >> PhD Student >> IIT Kanpur, India >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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