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 > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110727/f043acc2/attachment.htm
