[Pw_forum] Consideration of Temperature in equilibrium system(T=0, P=0)

bramha pandey pandey.bramha at gmail.com
Sat Mar 24 05:35:08 CET 2012


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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