[QE-users] calculation stops after bfgs step without writing atom coordinates

[Daniel Rothchild]

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 (
https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1528)

Daniel Rothchild

On Thu, May 30, 2024 at 11:59 PM Kazume NISHIDATE <nisidate at iwate-u.ac.jp>
wrote:

> Dear Antonio Cammarata
>
> Did you set an ‘artificial number’ for the number of bands (nbnd)?
>
> In your output file, the energy of the top four bands are
>     -3.4287  -3.4224  -3.4224  -3.4063
>
> While the Fermi energy is    -3.2274 ev.
>
> Then the occupation numbers at the top four bands are
>      0.8144   0.8074   0.8074   0.7882
>
> This means that the system has no conduction bands.
> Wrong setting.
>
> Do not specify the nbnd and just use the default setting.
>
>
>
> > 2024/05/30 16:02、Antonio Cammarata via users <
> users at lists.quantum-espresso.org>のメール:
> >
> > Dear all,
> >
> > 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
> >
> >
> https://www.mail-archive.com/users@lists.quantum-espresso.org/msg44394.html
> >
> > Thanks a lot in advance for your kind help.
> >
> > Antonio
> >
> > --
> > _______________________________________________
> > doc. 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
> > WoS ResearcherID: A-4883-2014
> > <qe.out>_______________________________________________
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>
>
> 西館数芽
> Kazume NISHIDATE Ph.D
>
> Department of Systems Innovation Engineering,
> Graduate School of Science and Engineering, Iwate University
> 4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
> Phone:+81-19-621-6391
> kazume.nishidate at gmail.com, nisidate at iwate-u.ac.jp
> https://sites.google.com/site/nisidatelab/
>
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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