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

[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
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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
>
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