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-boun...@lists.quantum-espresso.org> on behalf of Kazume NISHIDATE <nisid...@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 <vh261...@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.nishid...@gmail.com, nisid...@iwate-u.ac.jp https://sites.google.com/site/nisidatelab/ _______________________________________________ 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<http://www.max-centre.eu>) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ 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
