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

[Paolo Giannozzi]

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Paolo

On 23/09/2022 22:08, Che, Q. (Qijun) via users wrote:
> 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 ?
> 	
> 你通常不会收到来自 miroslav.ilias at umb.sk 的电子邮件。了解这一点为什么很 
> 重要 <https://aka.ms/LearnAboutSenderIdentification>
> 	
> 
> 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