[Pw_forum] Cohesive Energy of N2 molecule

[Paolo Giannozzi]

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

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