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> the phonon code, though. Try to make two phonon calculations<br>> with the same cutoffs, pseudopotentials, everything, for a simpler<br>> system (e.g. diamond). <div><br></div><div>will do that. Thank you. Will also check the relaxed system as was also pointed out earlier by prof. Axel.</div><div><br></div><div>Elie </div><div><br></div><div><br><br><div><div id="SkyDrivePlaceholder"></div>> From: giannozz@democritos.it<br>> Date: Sun, 2 Sep 2012 21:18:10 +0200<br>> To: pw_forum@pwscf.org<br>> Subject: Re: [Pw_forum] strange results for phonon frequencies.<br>> <br>> On Sep 2, 2012, at 6:09 , Elie M wrote:<br>> > What is the reason for those LARGE negative values at the beginning <br>> > and the LARGE ones at the end?<br>> ><br>> it is impossible to answer without the data and without trying to<br>> reproduce them. Not that it irs possible even with the data:<br>> reproducing a large phonon calculation requires effort and<br>> computer time. It looks like the wrong file were read from<br>> the phonon code, though. Try to make two phonon calculations<br>> with the same cutoffs, pseudopotentials, everything, for a simpler<br>> system (e.g. diamond).<br>> <br>> P.<br>> ---<br>> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,<br>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>> Phone +39-0432-558216, fax +39-0432-558222<br>> <br>> <br>> <br>> <br>> _______________________________________________<br>> Pw_forum mailing list<br>> Pw_forum@pwscf.org<br>> http://www.democritos.it/mailman/listinfo/pw_forum<br></div></div> </div></body>
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