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" <[email protected]> À: "Antonio Lorenzo Mariano" <[email protected]>, "Quantum ESPRESSO users Forum" <[email protected]> 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 < [email protected]> 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) > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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 _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
