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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222