I guess if you set wf_collect=.true. the collection of *.wfc files is done after reaching self consistency not after each iteration. Probably, the evc.dat files are the collected *.wfc files (I am not sure). You may check their sizes, if they are very big files, then most likely they are the collected wave functions files. SJ Hashemifar ====================================== Seyed Javad Hashemifar Department of Physics, Isfahan University of Technology 84156-83111 Isfahan, Iran Tel: +98 311 391 2375 Fax:+98 311 3912376 Email: hashemifar at cc.iut.ac.ir Group Homepage: http://cmsgroup.iut.ac.ir Personal Homepage: http://hashemifar.iut.ac.ir ---------------------------------------------------------------------------
On Wed, Jul 27, 2011 at 9:28 AM, gbliu <goodluck_1982 at 163.com> wrote: > ** > Hi Hashemifar, > > I just guess and expect that wf_collect=.true. will collect *.wfc files > from wfcdir to outdir after each iteration or at the end of run. Is this > right? But it seems not. As mentioned in last mail, *.wfc files don't > appear in ourdir anytime. > > Best wishes > Liu Guibin > > > ? 2011/7/27 14:13, Seyed Javad Hashemifar ??: > > Hello > As far as I know, since pw.x uses iterative diagonalization method, in > addition to the charge density files, it needs to wave function files also > to restart a calculation. If there is no wave function file, then you can > set some atomic wave functions in namelist ELECTRONS: > > http://www.quantum-espresso.org/input-syntax/INPUT_PW.html#id2468572 > > to restart your job, but in this case it will not be restarted exactly > from the position of interruption. > > If you set wf_collect=.true. then most likely you able to restart or > continue your parallel job with a different parallel setting (for example on > different number of processors). > SJ Hashemifar > ====================================== > Seyed Javad Hashemifar > Department of Physics, Isfahan University of Technology > 84156-83111 Isfahan, Iran > Tel: +98 311 391 2375 Fax:+98 311 3912376 > Email: hashemifar at cc.iut.ac.ir > Group Homepage: http://cmsgroup.iut.ac.ir > Personal Homepage: http://hashemifar.iut.ac.ir > --------------------------------------------------------------------------- > > > On Wed, Jul 27, 2011 at 7:04 AM, gbliu <goodluck_1982 at 163.com> wrote: > >> Dear all, >> >> Now I'm wondering what files are needed when pw.x restarts from a >> interrupted run. Is a single file outdir/prefix.save/charge-density.dat >> enough? Are *.wfc files needed? >> What's the function of the parameter "wf_collect = .true." ? I set >> outdir='./work' , wfcdir='/tmp', restart_mode='restart'. Then *.wfc files >> exist in /tmp. >> I note that, when I set *wf_collect = .false.*, there are files >> under ./work (case 1): >> xxx.UPF >> charge-density.dat >> data-file.xml >> K00001/eigenval.xml >> K..... >> and when I set *wf_collect = .true.*, there are files under ./work (case >> 2): >> xxx.UPF >> charge-density.dat >> data-file.xml >> gvectors.dat >> K00001/eigenval.xml >> K00001/evc.dat >> K00001/gkvectors.dat >> K ..... >> What's the use of gvectors.dat files? >> In case 1, because wf_collect=.false., *.wfc files keep existing in >> /tmp, when pw.x restarts, it can read wfc from /tmp. >> However, in case 2, *.wfc files are removed from /tmp after run and don't >> appear in ./work either, therefore when pw.x restarts, it cannot read wfc >> from anywhere. Now that wf_collect=.true., how are wfc files are collected >> and to where? >> BTW: in both cases, pw.x can read the existing charge density, is this >> enough for a restarted run even if no wfc files found? >> >> Best wishes >> Liu Gui-Bin >> Dept. of Physics >> The Universit of Hong Kong >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > _______________________________________________ > Pw_forum mailing listPw_forum at > pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110727/e10b0771/attachment-0001.htm
