Hello! I would like to calculate the Vibrational energy of adsorbed molecules on a surface. I am done with the phonon calculations using VASP. How do I extract the energy from the output file. A source code (vaspkit) I used allows me to input the desired temperature and gives the following output:
Temperature (T): 300.0 K
Zero-point energy E_ZPE : 72.232 kcal/mol 3.132266 eV
Thermal correction to U(T): 85.703 kcal/mol 3.716441 eV
Thermal correction to H(T): 85.703 kcal/mol 3.716441 eV
Thermal correction to G(T): 66.293 kcal/mol 2.874750 eV
Entropy S : 270.703 J/(molK) 0.002806 eV/K
Entropy contribution TS : 81210.770 J/(mol) 0.841691 eV
Since F = U - TS, can I calculate the energy from this output?
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