[Pw_forum] unstable bcc phase in titanium

Uri Argaman argamanu at post.bgu.ac.il
Thu Oct 31 16:28:44 CET 2013

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20131031/c297c3bb/attachment.html>

More information about the users mailing list