[Wien] cohere energy

[Stefaan Cottenier]

>     I want to calculate the structure stability of two similar structures,
one structure with one more atom than another structure. Using optimizing
volume method, we can obtain the total-energy vs volume relation, but should
not compare their equilibrium energy, due to they have different atoms
number. I think that their cohere energy should be compared.
>     My question is:
>     How to calculate the cohere energy from total energy.

Subtract the free atom energies from the total energy. In order to calculate
free atom energies, see the FAQ:
http://www.wien2k.at/reg_user/faq/cohesive.html

Stefaan