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Thanks for your reply. I was wondering though what type of post calculations could be done if only the frequencies at the Gamma point are done? Any links on that?<div><br></div><div><br></div><div>Thanks</div><div><br></div><div>Elias Albert</div><div>University of Derby</div><div>DE31 S12</div><div>Derby</div><div>UK</div><div><br><div><div id="SkyDrivePlaceholder"></div>> From: giannozz@democritos.it<br>> To: pw_forum@pwscf.org<br>> Date: Thu, 15 Nov 2012 16:57:38 +0100<br>> Subject: Re: [Pw_forum] Phonon dispersion grid<br>> <br>> On Thu, 2012-11-15 at 13:45 +0000, Elias Albert wrote:<br>> <br>> > I have a supercell with 42 atoms and I need to calculate the phonon dispersion . How many q points in the phonon grid (nq1, nq2, nq3) do I need to use and be sufficient for a good calculation?<br>> <br>> it depend upon the range of interatomic force constants in real space,<br>> as explained in the literature.<br>> <br>> P.<br>> -- <br>> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy<br>> <br>> <br>> _______________________________________________<br>> Pw_forum mailing list<br>> Pw_forum@pwscf.org<br>> http://pwscf.org/mailman/listinfo/pw_forum<br></div></div> </div></body>
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