[QE-users] Are my PBE0 calculations running correctly?

[NAIMI SALMA]

Hi Kazume,

How large your system was. And with how many processors were you working ?






------------------------------------------------
Salma NAIMI
PhD student - Mohamed 5 University-Rabat








________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Kazume NISHIDATE <nisidate at iwate-u.ac.jp>
Sent: Friday, March 3, 2023 12:24 PM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] Are my PBE0 calculations running correctly?

Just a note:

> I think you need minutes to perform a new set of GGA and DFT+U
> calculations using NC PPs. Otherwise you might lose years to
> perform PBE0 calculations using PAW.

It's me.  I have lost a few months.
No, actually, it is a year. (v_v ;)

Now the NC PPs works well for my slab system in the HSE06
calculation. It is very strange for me why the NC PPs are well
suited for the hybrid functionals, though.

Anyway, we should 'carefully' hear the voice of the masters
first.


> 2023/03/02 23:18、Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>のメール:
>
>
>> I want to do a comparison between GGA, GGA+U and PBE0. In GGA and GGA+U I used PAW pp, I don`t know if it will be right to use another type of pseudopotential, and be able to compare them because in previous publications I noticed that they always use same pseudopotential.
>
> I think you need minutes to perform a new set of GGA and DFT+U calculations using NC PPs. Otherwise you might lose years to perform PBE0 calculations using PAW.




西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishidate at gmail.com, nisidate at iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/

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