[Pw_forum] Gibbs Free energy

[Paolo Giannozzi]

On Fri, 2014-04-04 at 16:58 +0530, Saied Md Pratik wrote:

>   After running QHA (implemented in Quantum espresso) I have got
> E_internal,F_vibration, Specific heat (C_v), Entropy etc. Does
> F_vibration correspond to Helmholtz free energy? 

it is the vibrational contribution to the Helmholtz free energy

> If so, Can anybody  please tell me  that how can I calculate Gibbs
> free energy?

G=F+PV

"Even within physics, I see an important death. Thermodynamics,
essential to so much thinking in biology, is a dying language." 
Harness the Hubris: Useful Things Physicists Could Do in Biology
V. Adrian Parsegian, Physics Today, June 1997

P.
>   Thanks in advance.
> 
>   Pratik
> 
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-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222