[Pw_forum] unstable bcc phase in titanium

[Jiayi Yan]

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?
>
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-- 
*Jiayi Yan *
*
*
*Graduate student, Dept. of Materials Science & Engineering*
*Northwestern University*
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