[QE-users] ML-MoS2 fatbands: two questions/bugs

[Vahid Askarpour]

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 <nisidate at 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 <vh261281 at 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.nishidate at gmail.com, nisidate at iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/

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