I want to know how to calculate the Gibbs free energy in VASP . I have 1 T phase 2D materials structures and I want to know which kind of parameters I need to fixed in the INCAR file through I can get it. Where I will find these energies in VASP calculations? Please some one guide me about this.
Total energy at 0K is the Gibbs free energy. You further understand it through Gibbs free energy equation, as other terms have no meaning at 0K.
Thanks Askari for your answer. Can you tell me how to calculate at for different K?
The below reference might help you.
Computer Physics Communications 158 (2004) 57–72
Yes, it is possible. Please follow the reference given below:
JANAF Thermochemical Tables, 2nd ed.; U.S. National Bureau of Standards, U.S. EPO: Washington DC, 1971.