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

[Battal Malika]

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







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