[QE-users] Ph.x with grimme D3

[Paolo Giannozzi]

The error check is there also for v.6.4.1. What might have happened is that
the flag "ldftd3" was not written to the data file, though

Paolo

On Tue, Feb 22, 2022 at 6:52 PM Lorenzo Mariano <
antonio-lorenzo.mariano at grenoble-inp.fr> wrote:

> 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
>


-- 
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
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