There's a SCAILD method ( http://www.anst.uu.se/pesou087/UU-SITE/Webbplats_2/SCAILD.html) which requires much more computational expense to calculate high-T phonon spectra. The original code is interfaced with VASP. An interface with QE has been done but not publicized.
On Thu, Oct 31, 2013 at 10:28 AM, Uri Argaman <argamanu at post.bgu.ac.il>wrote: > I do a phonon calculation for titanium (with the ph.x). For the beta phase > (bcc), I get negative frequencies in all pressures. It is known from the > literature that the beta phase in titanium is stable only in high > temperatures. What can I do to calculating the phonon spectrum in high > temperatures? > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- *Jiayi Yan * * * *Graduate student, Dept. of Materials Science & Engineering* *Northwestern University* *2220 Campus Dr, Cook Hall 2032* *Evanston, Illinois 60208-3108, U.S.A* *Office: Cook Hall 2021* -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131031/ebe448bf/attachment.html
