[Pw_forum] Cohesive Energy of N2 molecule

Paolo Giannozzi giannozz at democritos.it
Tue May 3 19:35:46 CEST 2011

On May 3, 2011, at 19:06 , Giovani Faccin wrote:

> 1 - Did you try to integrate using more k points?

not a good idea: for a molecule in a supercell, Gamma is
the correct choice.

In my experience, a large percentage of "I don't get the
cohesive energy right" problems are due to a bad choice
of atomic energies

Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

More information about the users mailing list