I found it: QHA (Quasi Harmonic Approximation): utilities for the calculation of projected density of states (PDOS) and of the free energy in the Quasi-Harmonic Approximation (to be used in conjunction with PHonon).
sorry for ask. On Fri, Apr 4, 2014 at 9:11 AM, Filipe Camargo Dalmatti Alves Lima < flima at if.usp.br> wrote: > Dear Patrik, > > Just a curious question: what is QHA? > > Thanks, > > Filipe > > > On Fri, Apr 4, 2014 at 8:28 AM, Saied Md Pratik <saiedchempratik at gmail.com > > wrote: > >> Hi All >> 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? If so, Can anybody please tell me >> that how can I calculate Gibbs free energy? >> Thanks in advance. >> Pratik >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > _________________________________________ > Filipe Camargo Dalmatti Alves Lima > PhD Student > University of S?o Paulo, Physics Institute, Materials Physics Department, > Nanomol Group, Brazil. > Phones: (11) 3091-6881 (USP) > (11) 97408-2755 (Vivo) > -- _________________________________________ Filipe Camargo Dalmatti Alves Lima PhD Student University of S?o Paulo, Physics Institute, Materials Physics Department, Nanomol Group, Brazil. Phones: (11) 3091-6881 (USP) (11) 97408-2755 (Vivo) -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140404/91422629/attachment.html
