[QE-users] Ph.x with grimme D3

[Lorenzo Mariano]

In the ph.x output file there are no indications that something went wrong. And the error/output file generated by the cluster system that I use is ok, no messages about the use of Grimme-D3.  

Regards,

Lorenzo
----- Mail original -----
De: "Dr. K. C. Bhamu" <kcbhamu85 at gmail.com>
À: "Antonio Lorenzo Mariano" <antonio-lorenzo.mariano at grenoble-inp.fr>, "Quantum ESPRESSO users Forum" <users at lists.quantum-espresso.org>
Envoyé: Mardi 22 Février 2022 09:49:18
Objet: Re: [QE-users] Ph.x with grimme D3

If you check the output file or error file, you will see a message that
grimme-D3 correction is not implemented in ph.x.

I use grimme-D2 correction.


Regards
Bhamu

On Tue, Feb 22, 2022, 5:38 PM Lorenzo Mariano <
antonio-lorenzo.mariano at grenoble-inp.fr> wrote:

> Dear QE users,
>
> I am running phonons calculations using QE 6.4. When I use PBE+D3,
> everything converges without any warning or error message even if
> phq_readin.f90 is supposed to complain because of the use of grimme-D3
> correction. Am I computing phonons with PBE-D3 or not?
>
> Best regards,
>
> L. Mariano,
> Simap laboratory
> Grenoble (France)
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