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Thanks, this works !</div>
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I found my PREFIX.save/ files are ok, and QE got restarted from them. </div>
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It seems to me that a crash during SCF step does not hurt PREFIX.save/* files as - my humble observation - these are generated after the finished scf step. (Correct me, if I am wrong).</div>
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One can even check the data-file-schema.xml text file manually. The other file, charge-density.dat, is binary, it is more difficult to check it. Isn't there a utility for that ?</div>
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Only wave function file(s) are not present, but this should not a big problem for restart, right ?</div>
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And this is what I see in the QE output in the successful restart:<span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof"><br>
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Atomic positions and unit cell read from directory:
<div> /lustre/ukt/milias/scratch/QEjob.long.N4.n240.jid66468015/qe.save/</div>
<div> Atomic positions from file used, from input discarded</div>
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The initial density is read from file :
<div> /lustre/ukt/milias/scratch/QEjob.long.N4.n240.jid66468015/qe.save/charge-density</div>
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Cannot read wfcs: file not found<br>
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Best, Miro</div>
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PS: related thread is <a href="https://lists.quantum-espresso.org/pipermail/users/2019-July/043053.html" id="LPlnk853349">https://lists.quantum-espresso.org/pipermail/users/2019-July/043053.html</a> </div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Paolo Giannozzi <paolo.giannozzi@uniud.it><br>
<b>Sent:</b> Friday, September 23, 2022 22:46<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org>; Ilias Miroslav, doc. RNDr., PhD. <miroslav.ilias@umb.sk><br>
<b>Subject:</b> Re: [QE-users] restart of 'relax' after crash ?</font>
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<div class="PlainText">If you select restart_mode='restart' the code should restart from the
<br>
atomic positions of the last previous run and start a new electronic <br>
self-consistency step. No warranty it will work, though<br>
<br>
Paolo<br>
<br>
On 23/09/2022 21:55, Ilias Miroslav, doc. RNDr., PhD. wrote:<br>
> <br>
> Hello,<br>
> <br>
> I got geometry optimization crash after 17 geometry steps, crash <br>
> happened inside the SCF step. QE manual says that restart is possible <br>
> only after a clean stop, what is not my case.<br>
> <br>
> I have the last geometry preserved in the output file, which I can <br>
> copy&paste into a new input file. But there a way to preserve all the <br>
> geometry optimization steps ?<br>
> <br>
> The remaining working files are:<br>
> milias@lxbk0598.gsi.de:/lustre/ukt/milias/scratch/QEjob.long.N4.n240.jid66144685/.ls<br>
> qe.bfgs qe.save/ qe.update<br>
> milias@lxbk0598.gsi.de:/lustre/ukt/milias/scratch/QEjob.long.N4.n240.jid66144685/.ls qe.save/<br>
> charge-density.dat data-file-schema.xml<br>
> <br>
> Could these files be used for a nice geometry optimization restart, <br>
> please ? I am running PWSCF v.7.1.<br>
> <br>
> Best, Miro<br>
> <br>
> <br>
> <br>
> <br>
> <br>
> _______________________________________________<br>
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> people and expresses its concerns about the devastating<br>
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<br>
-- <br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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