[QE-users] restart of 'relax' after crash ?

[Paolo Giannozzi]

If you select restart_mode='restart' the code should restart from the 
atomic positions of the last previous run and start a new electronic 
self-consistency step. No warranty it will work, though

Paolo

On 23/09/2022 21:55, Ilias Miroslav, doc. RNDr., PhD. wrote:
> 
> Hello,
> 
> I got geometry optimization crash after 17 geometry steps, crash 
> happened inside the SCF step.  QE manual says that restart is possible 
> only after a clean stop, what is not my case.
> 
> I have the last geometry preserved in the output file, which I can 
> copy&paste into a new input file. But there a way to preserve all the 
> geometry optimization steps ?
> 
> The remaining working files are:
> milias at lxbk0598.gsi.de:/lustre/ukt/milias/scratch/QEjob.long.N4.n240.jid66144685/.ls
> qe.bfgs  qe.save/  qe.update
> milias at lxbk0598.gsi.de:/lustre/ukt/milias/scratch/QEjob.long.N4.n240.jid66144685/.ls qe.save/
> charge-density.dat  data-file-schema.xml
> 
> Could these files be used for a nice geometry optimization restart, 
> please ? I am running PWSCF v.7.1.
> 
> Best, Miro
> 
> 
> 
> 
> 
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222