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

Thu Mar 2 14:31:28 CET 2023

Thank you Giuseppe those are useful informations, I will search for the video first.

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Malika battal
student - Qatar University

________________________________
De : users <users-bounces at lists.quantum-espresso.org> de la part de NAIMI SALMA <salma_naimi at um5.ac.ma>
Envoyé : jeudi 2 mars 2023 10:38
À : Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
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 <users-bounces at lists.quantum-espresso.org> on behalf of Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
Sent: Thursday, March 2, 2023 10:46 AM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
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 <rose-marron2008 at hotmail.fr>:

> 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-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?
>
>
>
>
>
> ----------------------------------------------------------------------------------------------------------------------------------------------------
> Malika battal
> student - Qatar University
>
>
>
> _______________________________________________
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GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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E-mail: <giuseppe.mattioli at ism.cnr.it>

_______________________________________________
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
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