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

[Husak Michal]

Related note:
Cut of is the function of the used pseudopotential.
It have no sense to use higer cut of than the one for witch the pseudopotential was designed,
becouse othervise the source of error starts to be the pseudopotencial, not the cut-off.

Michal Husak
UCT Prague
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Kazume NISHIDATE <nisidate at iwate-u.ac.jp>
Sent: Sunday, May 26, 2024 3:20:16 PM
To: Quantum ESPRESSO users Forum
Subject: [SPAM] Re: [QE-users] ML-MoS2 fatbands: two questions/bugs

Just a note.

High cutoff energy may not be the reason for the spike. You can
increase it as much as you want since it just increases the accuracy
by increasing the number of plane waves. I wanted to say that a
moderate energy cutoff is enough to produce reasonably accurate
result.


> 2024/05/26 21:45、Vahid Askarpour <vh261281 at dal.ca>のメール:
>
> Either the high cutoff is the cause of the spikes or  QE was not built properly on our cluster.



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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