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

[Nicola Marzari]

Dear Uri,


the best strategy (albeit complex) is to use the recent approach
published (I guess one week ago) by Errea/Calandra/Mauri one week ago,
although I presume you could do thermodynamic integration across a
a Bain path (for bcc to hcp see
http://web.mit.edu/~kpersson/www/PRB_Febcchcp.pdf ).

Also, are you absolutely sure that the bcc at zero temperature
has negative frequencies? (it might well be, but if not sure double
check).

			nicola



On 09/11/2013 12:38, Uri Argaman wrote:
> 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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-- 

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Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL