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 <mailto: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 > <mailto: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 <mailto:Pw_forum at pwscf.org> > http://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/20110727/35788d57/attachment.htm
