Here it is:
http://arxiv.org/abs/1112.4977v1
Thermal properties of materials from ab-initio quasi-harmonic phonons
Stefano Baroni, Paolo Giannozzi, Eyvaz Isaev
nicola
On 24/03/2012 05:35, bramha pandey wrote:
> Dear All,
> I want to incorporate the temperature effect in my calculation. As i
> know for this purpose firstly i have to compute the free energy and then
> this free energy is added to the ground state total energy(T=0,P=0).
> then by the equation of state we have to find out the lattice parameter.
> But i am wonder if i am trying to fit eos, it will give the equilibrium
> lattice parameter not the temperature dependent lattice parameter.
> Please let me know whether i am proceeding wrong way if so then how can
> i obtained my lattice parameter which is dependent upon temperature?
> Any type of help is highly appreciable .
>
> --
> Thanks and Regards
> Bramha Prasad Pandey
> GLA University, Mathura.
> INDIA.
>
>
>
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--
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Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
