<div dir="ltr"><div>Also, you said you're doing a gamma-only calculation, but I don't see the line "gamma-point specific algorithms are used" in your output file, which suggests you may be manually specifying a 1x1x1 kpoint grid instead of using "K_POINTS gamma". The latter roughly
halves CPU and memory requirements
compared to the former (<a href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1528" target="_blank">https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1528</a>)<br></div><div><br></div><div>Daniel Rothchild</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, May 30, 2024 at 11:59 PM Kazume NISHIDATE <<a href="mailto:nisidate@iwate-u.ac.jp" target="_blank">nisidate@iwate-u.ac.jp</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Antonio Cammarata<br>
<br>
Did you set an ‘artificial number’ for the number of bands (nbnd)?<br>
<br>
In your output file, the energy of the top four bands are<br>
-3.4287 -3.4224 -3.4224 -3.4063<br>
<br>
While the Fermi energy is -3.2274 ev.<br>
<br>
Then the occupation numbers at the top four bands are<br>
0.8144 0.8074 0.8074 0.7882<br>
<br>
This means that the system has no conduction bands.<br>
Wrong setting.<br>
<br>
Do not specify the nbnd and just use the default setting.<br>
<br>
<br>
<br>
> 2024/05/30 16:02、Antonio Cammarata via users <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>>のメール:<br>
> <br>
> Dear all,<br>
> <br>
> I am using PWSCF v.7.3 compiled with GCC 13.2.0 and scalapack on 3 nodes using 32 cores per node, where each node has 256 GB RAM. The system is a cluster of 512 Si atoms, so only the gamma point is used. After the scf, forces on atoms are written but then the calculation stops without writing the new atomic positions. Please, attached you find the output in the case more details are needed. Could you suggest some optimal parameters for the parallelization (for the input and the command line) to avoid the memory issue? I guess that this would help to solve also this issue<br>
> <br>
> <a href="https://www.mail-archive.com/users@lists.quantum-espresso.org/msg44394.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/users@lists.quantum-espresso.org/msg44394.html</a><br>
> <br>
> Thanks a lot in advance for your kind help.<br>
> <br>
> Antonio<br>
> <br>
> -- <br>
> _______________________________________________<br>
> doc. Antonio Cammarata, PhD in Physics<br>
> Associate Professor in Applied Physics<br>
> Advanced Materials Group<br>
> Department of Control Engineering - KN:G-204<br>
> Faculty of Electrical Engineering<br>
> Czech Technical University in Prague<br>
> Karlovo Náměstí, 13<br>
> 121 35, Prague 2, Czech Republic<br>
> Phone: +420 224 35 5711<br>
> Fax: +420 224 91 8646<br>
> ORCID: <a href="http://orcid.org/0000-0002-5691-0682" rel="noreferrer" target="_blank">orcid.org/0000-0002-5691-0682</a><br>
> WoS ResearcherID: A-4883-2014<br>
> <qe.out>_______________________________________________<br>
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<br>
<br>
西館数芽<br>
Kazume NISHIDATE Ph.D<br>
<br>
Department of Systems Innovation Engineering,<br>
Graduate School of Science and Engineering, Iwate University<br>
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN<br>
Phone:+81-19-621-6391<br>
<a href="mailto:kazume.nishidate@gmail.com" target="_blank">kazume.nishidate@gmail.com</a>, <a href="mailto:nisidate@iwate-u.ac.jp" target="_blank">nisidate@iwate-u.ac.jp</a><br>
<a href="https://sites.google.com/site/nisidatelab/" rel="noreferrer" target="_blank">https://sites.google.com/site/nisidatelab/</a><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" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
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