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
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