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<p>Dear Daniel,</p>
<p>thanks for your advice. I am new to QE and I didn't know about
the gamma option. I guess that it uses only real variables, that's
why it should halve the CPU and memory requirements. I wonder if
there exists a gamma version of the pw.x executable which can be
obtained by suitable settings in the makefile. With the gamma
option you suggested I managed to run the calculation with 512
atoms.<br>
</p>
<p>Antonio<br>
</p>
<div class="moz-cite-prefix">Il 31. 05. 24 9:13, Daniel Rothchild ha
scritto:<br>
</div>
<blockquote type="cite"
cite="mid:CAHn7AS0ZE-OvABDsapaukjbsT-vEJ_dvQyHiQ7qECACdSgiLSA@mail.gmail.com">
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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" moz-do-not-send="true"
class="moz-txt-link-freetext">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"
moz-do-not-send="true" class="moz-txt-link-freetext">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" moz-do-not-send="true"
class="moz-txt-link-freetext">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" moz-do-not-send="true"
class="moz-txt-link-freetext">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" moz-do-not-send="true">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>
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<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" moz-do-not-send="true">www.max-centre.eu</a>)<br>
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</blockquote>
<pre class="moz-signature" cols="72">--
_______________________________________________
Antonio Cammarata, PhD in Physics
Associate Professor in Applied Physics
Advanced Materials Group
Department of Control Engineering - KN:G-204
Faculty of Electrical Engineering
Czech Technical University in Prague
Karlovo Náměstí, 13
121 35, Prague 2, Czech Republic
Phone: +420 224 35 5711
Fax: +420 224 91 8646
ORCID: orcid.org/0000-0002-5691-0682
ResercherID: A-4883-2014</pre>
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