[QE-users] I'm confused about how to use PBE0

[Stefano Baroni]

Experience is the Mother of Science. Just try! SB

On 2 Mar 2023, at 09:39, Battal Malika <rose-marron2008 at hotmail.fr> wrote:

Dear Lorenzo,

Sorry it's not a laptop but a desktop computer, would it be possible in this case?











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Malika battal
student - Qatar University







________________________________
De : users <users-bounces at lists.quantum-espresso.org<mailto:users-bounces at lists.quantum-espresso.org>> de la part de Lorenzo Paulatto <lorenzo.paulatto at cnrs.fr<mailto:lorenzo.paulatto at cnrs.fr>>
Envoyé : mercredi 1 mars 2023 22:02
À : users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org> <users at lists.quantum-espresso.org<mailto:users at 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?





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Malika battal
student - Qatar University


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_______________________________________________
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 at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
https://lists.quantum-espresso.org/mailman/listinfo/users

—
Stefano Baroni - Trieste —  http://stefano.baroni.me




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