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Hi Kazume,
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<div>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.</div>
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<div>Again, thank you for this test.</div>
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<div>Cheers,</div>
<div>Vahid<br>
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<div>On May 26, 2024, at 4:07 AM, Kazume NISHIDATE <nisidate@iwate-u.ac.jp> wrote:</div>
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<div class="PlainText">CAUTION: The Sender of this email is not from within Dalhousie.<br>
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Here is my result (fatband one).<br>
M to K points with 100 divisions.<br>
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No spikes.<br>
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> 2024/05/25 9:15、Vahid Askarpour <vh261281@dal.ca>のメール:<br>
><br>
> 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.<br>
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Your cutoff energy seems me too high.<br>
I used the following.<br>
——<br>
ecutwfc = 40.0,<br>
ecutrho = 250.0,<br>
—<br>
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I used the pseudo-potentials of:<br>
Mo 95.95 Mo.rel-pz-spn-rrkjus_psl.0.2.UPF<br>
S 32.065 S.rel-pz-n-rrkjus_psl.0.1.UPF<br>
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I used the setting of ‘plotband.in’ as<br>
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MoS2.bands.dat<br>
17 26<br>
-5 5<br>
MoS2.bands<br>
MoS2.bands.ps<br>
0.002425<br>
0.1 0.002425<br>
——<br>
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西館数芽<br>
Kazume NISHIDATE Ph.D<br>
<br>
Department of Systems Innovation Engineering,<br>
Graduate School of Science and Engineering, Iwate University<br>
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN<br>
Phone:+81-19-621-6391<br>
kazume.nishidate@gmail.com, nisidate@iwate-u.ac.jp<br>
<a href="https://sites.google.com/site/nisidatelab/">https://sites.google.com/site/nisidatelab/</a><br>
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<span id="cid:78ca71e5-6f9b-4418-92b2-442321d7ec29@CANPRD01.PROD.OUTLOOK.COM"><band_compressed.pdf></span></div>
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