Is Gibbs free energy same as total energy in VASP?
Posted: Thu Jul 27, 2023 8:47 am
I used VASP for quite a lot and I have thought that total energy in OUTCAR is equal to Gibbs free energy
because static DFT calculation is done at 0K and no strain is applied to the crystal structure,
so Gibbs free energy G = (internal energy) = (total energy).
However, recently I doubt this is correct.
I heard that we should also calculate phonon frequency things. Am I right?
Thanks for reading.
because static DFT calculation is done at 0K and no strain is applied to the crystal structure,
so Gibbs free energy G = (internal energy) = (total energy).
However, recently I doubt this is correct.
I heard that we should also calculate phonon frequency things. Am I right?
Thanks for reading.