[Pw_forum] What files are needed when pw.x restarts? In what case the *.wfc files are need?

gbliu goodluck_1982 at 163.com
Wed Jul 27 07:04:47 CEST 2011


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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110727/ab1c598e/attachment.html>


More information about the users mailing list