[QE-users] [QE-GPU] pDOS abruptly ends before Fermi Energy

[André Luiz Koch Liston]

Even with a single CPU, the same error occurs at the same location on the
output. Thanks for the suggestion, but it really seems that a simple DOS
projection will have to suffice.

On Fri, Jul 18, 2025 at 8:13 PM Kazume NISHIDATE <nisidate at iwate-u.ac.jp>
wrote:

> > under the exact same parallelization and input Can you reduce the number
> of CPUs in the projection process? It may be worth trying the calculation
> sequence ’projwfc. x => bands. x’ with half the number of CPUs, and also
> try the calculation
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> > under the exact same parallelization and input
>
> Can you reduce the number of CPUs in the projection process?
> It may be worth trying the calculation sequence ’projwfc.x => bands.x’ with half the number of CPUs, and also try the calculation with a single CPU.
>
> Are you using the oneAPI compiler? If so, can you set the environmental variable ‘FI_PROVIDER’ as follows in the projection computation?
>
> export FI_PROVIDER=psm3
>
>
> Sincerely yours,
>
>
> 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:+81-19-621-6391kazume.nishidate at gmail.com, nisidate at iwate-u.ac.jphttps://urldefense.proofpoint.com/v2/url?u=https-3A__sites.google.com_site_nisidatelab_&d=DwIGaQ&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=qVjPU1kRE5hqkK9I7c9dwIB8DBNM8g1KzMCUx2iNroqo2O8TSb5uS5KYTxtcjd6L&s=aL0YmJ4dfJ2kRiKZgr1bsQADo28uQ-vShoQSblQT7gY&e=
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-- 
Thank you for your time,
André Koch Liston
PhD Researcher in Chemistry
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