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
——
band_compressed.pdf
Description: Adobe PDF document
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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