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

[Che, Q. (Qijun)]

Dear all,

I am a beginner to calculate K-edge X-ray absorption spectroscopy using QE+X. Spectra.

Anyone has a tutorial document + video how to use it?
The best has an example: NiO.
Looking forward to a person who would like to help.

Thanks.

Kind regards ,
Qijun

________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Ilias Miroslav, doc. RNDr., PhD. <miroslav.ilias at umb.sk>
Sent: Friday, September 23, 2022 9:55:34 PM
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Cc: Christian Tantardini <ch.tantardini at gmail.com>
Subject: [QE-users] restart of 'relax' after crash ?

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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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