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

[Kazume NISHIDATE]

> 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:+81-19-621-6391
kazume.nishidate at gmail.com, nisidate at iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/