[Pw_forum] Gibbs Free energy

[Filipe Camargo Dalmatti Alves Lima]

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
>>
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>
>
>
> --
> _________________________________________
> Filipe Camargo Dalmatti Alves Lima
> PhD Student
> University of São 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 São Paulo, Physics Institute, Materials Physics Department,
Nanomol Group, Brazil.
Phones:    (11) 3091-6881  (USP)
                (11) 97408-2755 (Vivo)
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