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

[Lorenzo Paulatto]

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
>
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-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
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