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

[Vahid Askarpour]

1. You are using FD smearing of 0.01Ry. Are you expecting a metallic silicon?

2. Forces on the atoms are large. Are you sure your supercell is generated correctly?

Cheers,
Vahid

Vahid Askarpour
Department of Physics
Dalhousie University
Halifax, NS
CANADA

On May 31, 2024, at 4:13 AM, Daniel Rothchild via users <users at lists.quantum-espresso.org> wrote:

CAUTION: The Sender of this email is not from within Dalhousie.
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<mailto: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<mailto: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
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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<mailto:kazume.nishidate at gmail.com>, nisidate at iwate-u.ac.jp<mailto: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<http://www.max-centre.eu/>)
users mailing list users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________
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<http://www.max-centre.eu/>)
users mailing list users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
https://lists.quantum-espresso.org/mailman/listinfo/users

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