ABINIT Discussion Forums

Dear Sir/Madam,

I have simulated a structure and get its Etot, I am wondering if I can get cohesive energy per atom from this result. If it is not possible to get it from Etot, I am wondering if there is another way to get cohesive energy per atom. FYI all of the atoms in this simulation are Carbon.

Regards,
Ali

You should read an overview of electronic structure theory or Richard Martin's book. The references are on the main abinit site.

To get the cohesive energy calculate the energy of an isolated atom in a large well converged box and subtract the appropriate number of atomic energies from the Etot to get the difference.