[QE-users] Thermodynamic Study

[Bramha Pandey]

Hello, you May use QHA module for thermodynamic study which is based on
quasi harmonic approximation.
Alternatively you may also explore thermo_pw module which can be easily
interface with qe engine.

On Sun, Oct 21, 2018, 2:45 PM 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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