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1. You are using FD smearing of 0.01Ry. Are you expecting a metallic silicon?
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<div>2. Forces on the atoms are large. Are you sure your supercell is generated correctly?</div>
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<div>Cheers,</div>
<div>Vahid</div>
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<div>Vahid Askarpour</div>
<div>Department of Physics</div>
<div>Dalhousie University</div>
<div>Halifax, NS </div>
<div>CANADA<br>
<div><br>
<blockquote type="cite">
<div>On May 31, 2024, at 4:13 AM, Daniel Rothchild via users <users@lists.quantum-espresso.org> wrote:</div>
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<span style="font-weight: bold; font-size: 12px;">CAUTION:</span><span class="Apple-converted-space"> </span>The Sender of this email is not from within Dalhousie.</div>
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<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>
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<div>Daniel Rothchild</div>
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<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>
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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>
><span class="Apple-converted-space"> </span><br>
> Dear all,<br>
><span class="Apple-converted-space"> </span><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>
><span class="Apple-converted-space"> </span><br>
><span class="Apple-converted-space"> </span><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>
><span class="Apple-converted-space"> </span><br>
> Thanks a lot in advance for your kind help.<br>
><span class="Apple-converted-space"> </span><br>
> Antonio<br>
><span class="Apple-converted-space"> </span><br>
> --<span class="Apple-converted-space"> </span><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:<span class="Apple-converted-space"> </span><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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西館数芽<br>
Kazume NISHIDATE Ph.D<br>
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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>,<span class="Apple-converted-space"> </span><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>
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