[QE-users] 'q not allowed' error in phonon dispersioncalculations

[Paolo Giannozzi]

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 <jibiaoli at foxmail.com> 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"<p.giannozzi at gmail.com>;
> *Date: * Fri, Dec 28, 2018 04:28 PM
> *To: * "Quantum Espresso users Forum"<users at lists.quantum-espresso.org>;
> *Subject: * Re: [QE-users] 'q not allowed' error in phonon
> dispersioncalculations
>
> On Fri, Dec 28, 2018 at 6:19 AM Fabrizio Cossu <fabrizio.cossu at apctp.org>
> 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
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>
>
>
> --
> 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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-- 
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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