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@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
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