[Q-e-developers] Phonon spectrum calculation in non-zero temperature.

Uri Argaman argamanu at post.bgu.ac.il
Sat Nov 9 12:38:09 CET 2013


I am working with QE and I want to do a phonon calculation in non-zero
temperature in order to calculate the free energy of bcc-titanium. This
phase is stable only in high temperatures. It is not possible to work with
the zero temperature spectrum because it have negative (imaginary)
frequencies  In the pw_forum, Jiayi Yan wrote that this code exists but not
published. Can I get this code somehow?
Thank you very much
Uri Argaman
Ben-Gurion University
Israel
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