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

[Ilias Miroslav, doc. RNDr., PhD.]

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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