Re: [QE-users] Thermodynamic Study
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.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 -- 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 ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Thermodynamic Study
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 ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Thermodynamic Study
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
