Hi, Antonio > After few geometric steps, I'll start to reduce the spread gradually > until zero and decrease the number of bands to speedup the > calculation.
This may be the origin of your problem. You should go back to your previous setting. my last comment: You should not apply 'peculiar setting' until you can fully understand what you are doing. > 2024/06/01 19:27、Antonio Cammarata <camma...@fel.cvut.cz>のメール: > > Dear Kazume, > > thanks for your reply. Yes, I tried the default settings as very first run. > Since in the first geometric steps I expect a metallic cluster due to the > unsaturated bonds, I had to use a large gaussian spread; for this, I > increased the number of empty bands. Since this spread is large, the number > of bands is still not enough to see null occupation in the last bands. After > few geometric steps, I'll start to reduce the spread gradually until zero and > decrease the number of bands to speedup the calculation. I will still need a > couple of empty bands to have an idea of the band gap about the Fermi level. > > Antonio > > Il 31. 05. 24 14:37, Kazume NISHIDATE ha scritto: >> Hi, Antonio >> >> a note from the manual: >> ----------------- >> nbnd INTEGER >> Default: for an insulator, nbnd = number of valence bands (nbnd = # of >> electrons /2); >> for a metal, 20% more (minimum 4 more) >> ———————— >> >> https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm277 >> >> You should try to use the default setting as much as possible >> for first. It is a best way to untangle a confused problem. >> >> >> good luck >> >> >> >>> 2024/05/31 20:07、Antonio Cammarata via users >>> <users@lists.quantum-espresso.org>のメール: >>> >>> 1. Yes, once the bulk structure is truncated, the dangling bonds have the >>> effect to close the gap; so in the first steps of the optimisation I expect >>> the system to be metallic until surface reconstruction occurs. I'll reduce >>> it during the relaxation. >>> >>> 2. Yes, because the structure in the input is obtained by truncating the >>> periodic bulk and atoms are not at the equilibrium yet. >>> >>> Can you please advide on how to solve the memory issue and to provide >>> optimal parallel parameters? >>> >>> Thanks a lot in advance >> >> 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/ >> > -- > _______________________________________________ > Antonio Cammarata, PhD in Physics > Associate Professor in Applied Physics > Advanced Materials Group > Department of Control Engineering - KN:G-204 > Faculty of Electrical Engineering > Czech Technical University in Prague > Karlovo Náměstí, 13 > 121 35, Prague 2, Czech Republic > Phone: +420 224 35 5711 > Fax: +420 224 91 8646 > ORCID: orcid.org/0000-0002-5691-0682 > ResercherID: A-4883-2014 > 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) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
