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

[Kazume NISHIDATE]

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
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> Czech Technical University in Prague
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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/