[Pw_forum] T vs volume calculation
baroni at sissa.it
Mon Feb 20 06:41:08 CET 2012
The best option for you may be the quasi-harmonic approximation.
You may want to start from here: http://arxiv.org/abs/1112.4977v1
Stefano Baroni, Trieste -- swift message written and sent on the go
On 18/feb/2012, at 19:58, zafar rasheed <zafartariq2003 at yahoo.com> wrote:
> Dear Quantum Espresso Users
> I want to calculate volume at different temperatures. Wolud any body guide me by using which calculation(vc md , vc relax or any other) and parameters I can calculate T-V relation. My goal is to calculate coefficient thermal of linear expansion (Alpha).
> Best regards
> Muhammad Zafar
> PhD Scholar
> Department of Physics
> The Islamia University of Bahawalpur,Pakistan
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