First of all, you should try to run a separate scf step
("calculation='scf'", not 'vc-relax') before running the phonon code.On Fri, Dec 28, 2018 at 9:33 AM jibiaoli <[email protected]> wrote: > > Dear Prof. Paolo Giannozzi, > > I am new to phonon calculations. What should I do to remove the error ? > Should I specify additional keywords in inputs? > > Best > > Jibiao Li > Yangtze Normal University, China > > ------------------ Original ------------------ > *From: * "p.giannozzi"<[email protected]>; > *Date: * Fri, Dec 28, 2018 04:28 PM > *To: * "Quantum Espresso users Forum"<[email protected]>; > *Subject: * Re: [QE-users] 'q not allowed' error in phonon > dispersioncalculations > > On Fri, Dec 28, 2018 at 6:19 AM Fabrizio Cossu <[email protected]> > wrote: > >> Dear Jibiao Li, >> the q-grid must be a subset of the k-grid. >> > > I don't think so. Once upon a time this was true, but it is no longer. > > Paolo > > Regards, >> Fabrizio Cossu >> _______________________________________________ >> 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 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > 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 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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