Hi Kazume,
Thank you for checking the fatbands. Either the high cutoff is the cause of the
spikes or QE was not built properly on our cluster. I will redo using your
settings and if the spikes persist, the issue is likely the QE build.
Again, thank you for this test.
Cheers,
Vahid
On May 26, 2024, at 4:07 AM, Kazume NISHIDATE <nisid...@iwate-u.ac.jp> wrote:
CAUTION: The Sender of this email is not from within Dalhousie.
Here is my result (fatband one).
M to K points with 100 divisions.
No spikes.
> 2024/05/25 9:15、Vahid Askarpour <vh261...@dal.ca>のメール:
>
> I do not get spikes in the band structure either ( I use PBE
> fully-relativistic PSPs from PseudoDojo). It is the fatbands in which I get
> the spikes. My guess is there is a bug in the plotband.x code or I might be
> missing something here.
Your cutoff energy seems me too high.
I used the following.
——
ecutwfc = 40.0,
ecutrho = 250.0,
—
I used the pseudo-potentials of:
Mo 95.95 Mo.rel-pz-spn-rrkjus_psl.0.2.UPF
S 32.065 S.rel-pz-n-rrkjus_psl.0.1.UPF
I used the setting of ‘plotband.in’ as
————
MoS2.bands.dat
17 26
-5 5
MoS2.bands
MoS2.bands.ps
0.002425
0.1 0.002425
——
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.nishid...@gmail.com, nisid...@iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/
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_______________________________________________
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<band_compressed.pdf>
_______________________________________________
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)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
