Thank you Giuseppe those are useful informations, I will search for the video
first.
------------------------------------------------------------------------------------------------------------------------------------------------------
Malika battal
student - Qatar University
________________________________
De : users <users-boun...@lists.quantum-espresso.org> de la part de NAIMI SALMA
<salma_na...@um5.ac.ma>
Envoyé : jeudi 2 mars 2023 10:38
À : Quantum ESPRESSO users Forum <users@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-boun...@lists.quantum-espresso.org> on behalf of Giuseppe
Mattioli <giuseppe.matti...@ism.cnr.it>
Sent: Thursday, March 2, 2023 10:46 AM
To: Quantum ESPRESSO users Forum <users@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-marron2...@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-boun...@lists.quantum-espresso.org> de la part de
> Lorenzo Paulatto <lorenzo.paula...@cnrs.fr>
> Envoyé : mercredi 1 mars 2023 22:02
> À : users@lists.quantum-espresso.org <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-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: <giuseppe.matti...@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@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________
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
