Thank you Dr Pieper for your interesting to my questions. I have optimized the atomic positions before doing calculation.
Tha thing that I didn't understand is that the convergence is reached for some points but not for others. For the "optimization notes " , there is no mention on the difference betwwen the energy and force approaches. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://firstname.lastname@example.org/index.html