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.hosse...@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 > _______________________________________________ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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