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

jibiaoli jibiaoli at foxmail.com
Fri Dec 28 09:32:36 CET 2018

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?


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.


   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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