How can I calculate the cohesive energy?
Posted: Fri Nov 17, 2006 12:41 am
I usually calculated the cohesive enrgy by dividing the VASP total energy by number of atoms in bulk supercell.
Is that a right method?
In my bcc-Fe calculation, the lattice constant was 2.74A, approximately same as the experimental value. But the cohesive energy, 7.8 eV/atom is much higher than exp. value, 4.1 eV/atom.
For USPP-LDA and PAW-GGA, these overestimating tendency are commonly appeared.
Is that a right method?
In my bcc-Fe calculation, the lattice constant was 2.74A, approximately same as the experimental value. But the cohesive energy, 7.8 eV/atom is much higher than exp. value, 4.1 eV/atom.
For USPP-LDA and PAW-GGA, these overestimating tendency are commonly appeared.