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? -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131031/c297c3bb/attachment.html
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- [Pw_forum] unstable bcc phase in titanium Uri Argaman