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Dear all,</div>
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Thank you for the valuable informations.</div>
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I ran the calculations and after some time i get the following message in terminal:</div>
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Invalid MIT-MAGIC-COOKIE-1 key[-Precision-3640-Tower:198424] Read -1, expected 68400, errno = 3
<div class="ContentPasted0 elementToProof">--------------------------------------------------------------------------</div>
<div class="ContentPasted0">Primary job terminated normally, but 1 process returned</div>
<div class="ContentPasted0">a non-zero exit code. Per user-direction, the job has been aborted.</div>
<div class="ContentPasted0">--------------------------------------------------------------------------</div>
<div class="ContentPasted0">--------------------------------------------------------------------------</div>
<div class="ContentPasted0 elementToProof">mpirun noticed that process rank 0 with PID 0 on node -Precision-3640-Tower exited on signal 9 (Killed).</div>
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[1]+ Exit 137 <br>
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And when I go to the last lines in the output file , I find this:</div>
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convergence has been achieved in 8 iterations
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<div class="ContentPasted1"> Using ACE for calculation of exact exchange</div>
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EXX grid: 175829 G-vectors FFT dimensions: ( 72, 72, 72) <br>
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It seems like I'm facing a problem. How can I fix it, please? <br>
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Malika battal</div>
<span style="color:black;font-size:12pt;font-family:Calibri,Helvetica,sans-serif;background-color:white" class="ContentPasted2">student - Qatar University</span><br>
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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 Giuseppe Mattioli <giuseppe.mattioli@ism.cnr.it><br>
<b>Sent:</b> Thursday, March 2, 2023 10:46 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] I'm confused about how to use PBE0</font>
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<div class="BodyFragment"><font size="2"><span style="font-size:11pt;">
<div class="PlainText"><br>
A 4-atom unit cell of ZnO can likely run on a desktop/laptop pc using <br>
PBE0, as long as you don't care too much about your hardware <br>
(desktop/laptop pc are generally not happy if you stress them for <br>
hours with codes designed mainly for workstation/HPC use). You can <br>
still find somewhere in the internet a famous video posted many years <br>
ago by prof. Marzari who run a 2-atom Si cell on his Nokia N-something <br>
cell phone. :-D<br>
<br>
Completely different is the case of a ZnO bulk supercell or even <br>
surface slab. No way in this case, you need suitable resources.<br>
<br>
Anyway, ZnO is a nasty beast, as you can have spurious mixing of Zn 3d <br>
and O 2p shells. If you are mainly interested in recovering a band gap <br>
close to the optically measured one, then you should mess with the EXX <br>
fraction of PBE0 (or HSE), raising it to 35-40%.<br>
<br>
HTH<br>
Giuseppe<br>
<br>
Quoting Battal Malika <rose-marron2008@hotmail.fr>:<br>
<br>
> Dear Lorenzo,<br>
><br>
> Sorry it's not a laptop but a desktop computer, would it be possible <br>
> in this case?<br>
><br>
><br>
><br>
><br>
><br>
><br>
><br>
><br>
><br>
><br>
><br>
> ----------------------------------------------------------------------------------------------------------------------------------------------------<br>
> Malika battal<br>
> student - Qatar University<br>
><br>
><br>
><br>
><br>
><br>
><br>
><br>
> ________________________________<br>
> De : users <users-bounces@lists.quantum-espresso.org> de la part de <br>
> Lorenzo Paulatto <lorenzo.paulatto@cnrs.fr><br>
> Envoyé : mercredi 1 mars 2023 22:02<br>
> À : users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
> Objet : Re: [QE-users] I'm confused about how to use PBE0<br>
><br>
><br>
> Dear Malika,<br>
><br>
> the Fock exchange (also known as exact exchange) included in PBE0 is <br>
> very computationally intensive, it is unlikely that you'll be able <br>
> to run it on a laptop.<br>
><br>
> kind regards<br>
><br>
><br>
> On 01/03/2023 22:30, Battal Malika wrote:<br>
> Hello,<br>
> I noticed that bandgap of ZnO is underestimated when using GGA. It <br>
> seems like PBE0 is the most accurate methode in my case to find a <br>
> value close to the experimental one. Neverthless I don't know how to <br>
> use it and how much time i'll need to run it in a laptop with 8 <br>
> processors.<br>
> Can you please clarify my doubts?<br>
><br>
><br>
><br>
><br>
><br>
> ----------------------------------------------------------------------------------------------------------------------------------------------------<br>
> Malika battal<br>
> student - Qatar University<br>
><br>
><br>
><br>
> _______________________________________________<br>
> The Quantum ESPRESSO community stands by the Ukrainian<br>
> people and expresses its concerns about the devastating<br>
> effects that the Russian military offensive has on their<br>
> country and on the free and peaceful scientific, cultural,<br>
> and economic cooperation amongst peoples<br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX <br>
> (<a href="http://www.max-centre.eu<http://www.max-centre.eu">www.max-centre.eu<http://www.max-centre.eu</a>>)<br>
> users mailing list <br>
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><br>
> --<br>
> Dr. Lorenzo Paulatto<br>
> IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>
> phone: +33 (0)1 442 79822 / skype: paulatz<br>
> <a href="http://www.impmc.upmc.fr/~paulatto/">http://www.impmc.upmc.fr/~paulatto/</a> -
<a href="https://anharmonic.github.io/">https://anharmonic.github.io/</a><br>
> 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05<br>
<br>
<br>
<br>
GIUSEPPE MATTIOLI<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
Via Salaria Km 29,300 - C.P. 10<br>
I-00015 - Monterotondo Scalo (RM)<br>
Mob (*preferred*) +39 373 7305625<br>
Tel + 39 06 90672342 - Fax +39 06 90672316<br>
E-mail: <giuseppe.mattioli@ism.cnr.it><br>
<br>
_______________________________________________<br>
The Quantum ESPRESSO community stands by the Ukrainian<br>
people and expresses its concerns about the devastating<br>
effects that the Russian military offensive has on their<br>
country and on the free and peaceful scientific, cultural,<br>
and economic cooperation amongst peoples<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu">www.max-centre.eu</a>)<br>
users mailing list users@lists.quantum-espresso.org<br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div>
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