[Pw_forum] Problem to restart calculus in PWscf

[Yenner Bentarcurt]

Dear Dario Rocca
Thank very much for to early response, I did not know of this change from  5.0 to 5.1 version. I
think in the case of an abnormal interruption must be restarted from the last geometry, if the
run is relax or vc-relax.

My greetings

Yenner
Student of PhD
Central University of Venezuela
Science Faculty, Department of Chemistry


> Dear Yenner,
> in order to restart a calculation has to end smoothly in the previous run
> and write the restart files.
> The prefix.wfc1 file that you see is probably created only at the moment of
> the restart and is, of course, empty
> You can find the solution to your problem here
> http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/node19.html
> Best,
> Dario Rocca
>
> On Wed, Aug 12, 2015 at 7:00 PM, Yenner Bentarcurt <
> yenner.bentarcurt at ciens.ucv.ve> wrote:
>
>> Dear PWSCF users and developers
>>
>> Now I carry out simulation of polar surfaces of iron oxides, but when I
>> try to restart a
>> calculus, this fails and reports the  message  "error while reading from
>> file
>> ./wfcdir/prefix.wfc1". When I search  for this file in the directory
>> ./wfcdir this is present
>> but shows 0 bytes. The Namelist &CONTROL for this calculus is
>>
>> &CONTROL
>>   restart_mode = 'restart' ,
>>    calculation = 'relax' ,
>>     wf_collect = .true. ,
>>      outdir = './outdir' ,
>>      wfcdir = './wfcdir' ,
>>      pseudo_dir = '/opt/espresso-5.1.2/pseudo/' ,
>>      prefix = 'magh-slab100-3v124-111-pbeUwithcorrefield01-relax02' ,
>>      etot_conv_thr = 1.0D-5 ,
>>       forc_conv_thr = 1.0D-4 ,
>>       nstep = 500 ,
>>       tefield = .true. ,
>>       dipfield = .true. ,
>>
>>
>> I'm using of the QE 5.1.2 version, compiled in centOS 7 on a Dell tower
>> server with 16
>> processors and 16 Gb of memory
>> I hope all your help
>>
>>
>> Yenner
>> Student of PhD
>> Central University of Venezuela
>> Science Faculty, Department of Chemistry
>>
>>
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>