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