[QE-users] Ph.x with grimme D3

[Lorenzo Mariano]

Dear Paolo,

thanks for the replay. I verified and in QE 7.0 the error is printed correctly and the calculation stops. This is not the case for the 6.4.1 version (just a warning for the other users).

Best regards,

Lorenzo 

----- Mail original -----
De: "Paolo Giannozzi" <p.giannozzi 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 13:15:37
Objet: Re: [QE-users] Ph.x with grimme D3

On Tue, Feb 22, 2022 at 9:38 AM Lorenzo Mariano <
antonio-lorenzo.mariano at grenoble-inp.fr> wrote:

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?
>

no, for two reasons:
- your scf calculation was not done with DFT-D3, and
- it is not implemented anyway.

Demostration:

$ grep -A1 dftd3 qe-6.4/PHonon/PH/*f90
[...]
qe-6.4/PHonon/PH/phq_readin.f90:  IF (ldftd3) CALL errore('phq_readin',&
qe-6.4/PHonon/PH/phq_readin.f90-     'The phonon code with Grimme''s DFT-D3
is not yet available',1)

Paolo


> Best regards,
>
> L. Mariano,
> Simap laboratory
> Grenoble (France)
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222