Il giorno 15/nov/2011, alle ore 09.22, Gabriele Sclauzero ha scritto: > Dear Wu F, > > I think you have already almost replied to your question... > > Il giorno 14/nov/2011, alle ore 16.49, WF ha scritto: > >> Hello everyone, >> From what I haved learned, pw.x generates wavefunction files under >> temporary directory, and can be collected to output directory by options >> wf_collect = .true. . It can be controlled by disk_io option to decrease the >> I/O. However I don?t really know whether should I keep this files to do >> later calculation like DOS and bands or not. > > Will you probably need to perform these calculations (only you can reply)? If > yes, then keep the files. > >> What kind of calculation needs wavefunction files created by pw.x ? > > Actually, wavefunctions are not needed for DOS calculations, but they are for > projected-DOS ones. For calculations with bands.x, you will need > wavefunctions only in conjunction with the lsym=.TRUE. option.
Sorry, a small mistake here: also the old algorithm for ordering bands needs wavefunctions (but uses overlaps between wavefunctions instead of symmetry). GS > Other standard calculations that require wavefunctions are, for instance, > LDOS (and STM images), Wannier function analysis and maybe others. Also, > sometimes you may want to use the final charge and wavefunctions as a > starting guess for a successive calculation with pw.x. > > > HTH > > GS > >> Thanks. >> >> ------------------------------------ >> Wu F, >> College of Chemistry and Molecular Engineering, >> Peking University. >> ------------------------------------ >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum > > > ? Gabriele Sclauzero, EPFL SB ITP CSEA > PH H2 462, Station 3, CH-1015 Lausanne > > > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111115/931064a9/attachment.htm
