Re: [QE-users] I'm confused about how to use PBE0
Thank you Giuseppe those are useful informations, I will search for the video first. -- Malika battal student - Qatar University De : users de la part de NAIMI SALMA Envoyé : jeudi 2 mars 2023 10:38 À : Quantum ESPRESSO users Forum Objet : Re: [QE-users] I'm confused about how to use PBE0 Dear all, Thank you for the valuable informations. I ran the calculations and after some time i get the following message in terminal: Invalid MIT-MAGIC-COOKIE-1 key[-Precision-3640-Tower:198424] Read -1, expected 68400, errno = 3 -- Primary job terminated normally, but 1 process returned a non-zero exit code. Per user-direction, the job has been aborted. -- -- mpirun noticed that process rank 0 with PID 0 on node -Precision-3640-Tower exited on signal 9 (Killed). -- [1]+ Exit 137 And when I go to the last lines in the output file , I find this: convergence has been achieved in 8 iterations Using ACE for calculation of exact exchange EXX grid: 175829 G-vectors FFT dimensions: ( 72, 72, 72) It seems like I'm facing a problem. How can I fix it, please? - Malika battal student - Qatar University From: users on behalf of Giuseppe Mattioli Sent: Thursday, March 2, 2023 10:46 AM To: Quantum ESPRESSO users Forum Subject: Re: [QE-users] I'm confused about how to use PBE0 A 4-atom unit cell of ZnO can likely run on a desktop/laptop pc using PBE0, as long as you don't care too much about your hardware (desktop/laptop pc are generally not happy if you stress them for hours with codes designed mainly for workstation/HPC use). You can still find somewhere in the internet a famous video posted many years ago by prof. Marzari who run a 2-atom Si cell on his Nokia N-something cell phone. :-D Completely different is the case of a ZnO bulk supercell or even surface slab. No way in this case, you need suitable resources. Anyway, ZnO is a nasty beast, as you can have spurious mixing of Zn 3d and O 2p shells. If you are mainly interested in recovering a band gap close to the optically measured one, then you should mess with the EXX fraction of PBE0 (or HSE), raising it to 35-40%. HTH Giuseppe Quoting Battal Malika : > 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 de la part de > Lorenzo Paulatto > Envoyé : mercredi 1 mars 2023 22:02 > À : 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 > ([http://www.max-centre.eu<http://www.max-centre.eu]www.max-centre.eu<http://www.max-centre.eu>) > users mailing list > users@lists.quantum-espresso.org<mailto:users@lists.quantum
Re: [QE-users] I'm confused about how to use PBE0
A 4-atom unit cell of ZnO can likely run on a desktop/laptop pc using PBE0, as long as you don't care too much about your hardware (desktop/laptop pc are generally not happy if you stress them for hours with codes designed mainly for workstation/HPC use). You can still find somewhere in the internet a famous video posted many years ago by prof. Marzari who run a 2-atom Si cell on his Nokia N-something cell phone. :-D Completely different is the case of a ZnO bulk supercell or even surface slab. No way in this case, you need suitable resources. Anyway, ZnO is a nasty beast, as you can have spurious mixing of Zn 3d and O 2p shells. If you are mainly interested in recovering a band gap close to the optically measured one, then you should mess with the EXX fraction of PBE0 (or HSE), raising it to 35-40%. HTH Giuseppe Quoting Battal Malika : 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 de la part de Lorenzo Paulatto Envoyé : mercredi 1 mars 2023 22:02 À : 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 GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: ___ 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
Re: [QE-users] I'm confused about how to use PBE0
Experience is the Mother of Science. Just try! SB On 2 Mar 2023, at 09:39, Battal Malika 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 mailto:users-boun...@lists.quantum-espresso.org>> de la part de Lorenzo Paulatto mailto:lorenzo.paula...@cnrs.fr>> Envoyé : mercredi 1 mars 2023 22:02 À : users@lists.quantum-espresso.org<mailto: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
Re: [QE-users] I'm confused about how to use PBE0
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 de la part de Lorenzo Paulatto Envoyé : mercredi 1 mars 2023 22:02 À : 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) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
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) users mailing listus...@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) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] I'm confused about how to use PBE0
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) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
