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

[Seyed Javad Hashemifar]

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
>
>
> 于 2011/7/27 14:13, Seyed Javad Hashemifar 写道:
>
> 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
>>
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>>
>
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