[QE-users] Thermodynamic Study

[Paolo Giannozzi]

What is printed is the enthalpy, E+PV. For the other thermodynamical
quantities you will need to compute the phonon spectra.

Paolo

On Sun, Oct 21, 2018 at 11:15 AM Mohammadreza Hosseini <
mhr.hosseini at modares.ac.ir> wrote:

> Dear QE Users
>
>
> I am going to compute and study thermodynamic quantities such as enthalpy,
> Gibbs free energy , entropy and etc. Hoe can I perform using Quantum
> Espresso ? I have checked an enthalpy is printed in output of VC-relax. Can
> I consider this as formation enthalpy ?
>
>
>
> Mohammadreza Hosseini
>
> Tarbiat Modares University , Tehran, Iran
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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