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<div dir="ltr">Dear all,</div>
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<div dir="ltr">I am a beginner to calculate K-edge X-ray absorption spectroscopy using QE+X. Spectra.</div>
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<div dir="ltr">Anyone has a tutorial document + video how to use it? </div>
<div dir="ltr">The best has an example: NiO. </div>
<div dir="ltr">Looking forward to a person who would like to help.</div>
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<div dir="ltr">Thanks.</div>
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<div dir="ltr">Kind regards ,</div>
<div dir="ltr">Qijun </div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Ilias Miroslav, doc. RNDr., PhD. <miroslav.ilias@umb.sk><br>
<b>Sent:</b> Friday, September 23, 2022 9:55:34 PM<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Cc:</b> Christian Tantardini <ch.tantardini@gmail.com><br>
<b>Subject:</b> [QE-users] restart of 'relax' after crash ?</font>
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<div>你通常不会收到来自 miroslav.ilias@umb.sk 的电子邮件。<a href="https://aka.ms/LearnAboutSenderIdentification">了解这一点为什么很重要</a></div>
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Hello,</div>
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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.</div>
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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 ?</div>
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The remaining working files are:</div>
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milias@lxbk0598.gsi.de:/lustre/ukt/milias/scratch/QEjob.long.N4.n240.jid66144685/.ls
<div>qe.bfgs qe.save/ qe.update</div>
<div>milias@lxbk0598.gsi.de:/lustre/ukt/milias/scratch/QEjob.long.N4.n240.jid66144685/.ls qe.save/
<div>charge-density.dat data-file-schema.xml</div>
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<div>Could these files be used for a nice geometry optimization restart, please ? I am running PWSCF v.7.1.</div>
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<div>Best, Miro</div>
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