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
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