Experience is the Mother of Science. Just try! SB On 2 Mar 2023, at 09:39, Battal Malika <rose-marron2...@hotmail.fr> wrote:
Dear Lorenzo, Sorry it's not a laptop but a desktop computer, would it be possible in this case? ---------------------------------------------------------------------------------------------------------------------------------------------------- Malika battal student - Qatar University ________________________________ De : users <users-boun...@lists.quantum-espresso.org<mailto:users-boun...@lists.quantum-espresso.org>> de la part de Lorenzo Paulatto <lorenzo.paula...@cnrs.fr<mailto:lorenzo.paula...@cnrs.fr>> Envoyé : mercredi 1 mars 2023 22:02 À : users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> <users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org>> Objet : Re: [QE-users] I'm confused about how to use PBE0 Dear Malika, the Fock exchange (also known as exact exchange) included in PBE0 is very computationally intensive, it is unlikely that you'll be able to run it on a laptop. kind regards On 01/03/2023 22:30, Battal Malika wrote: Hello, I noticed that bandgap of ZnO is underestimated when using GGA. It seems like PBE0 is the most accurate methode in my case to find a value close to the experimental one. Neverthless I don't know how to use it and how much time i'll need to run it in a laptop with 8 processors. Can you please clarify my doubts? ---------------------------------------------------------------------------------------------------------------------------------------------------- Malika battal student - Qatar University _______________________________________________ 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<mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05 _______________________________________________ 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<mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users — Stefano Baroni - Trieste — http://stefano.baroni.me
_______________________________________________ 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
