Hi.use the order fit, that done results close to experimental data. ****************************************************** Nacir GUECHI Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/
Le Samedi 7 janvier 2017 16h05, Abderrahmane Reggad <jazai...@gmail.com> a écrit : I have found in which file I get the optimal values of the lattice parameters but the question is now what's the best fit order to use. There are big differences between the result of different fit orders ############################## ####### Order of fit 3 a0= 6.60816 , c0= 10.1455 bohr a0= 3.4968 , c0= 5.3687 Ang ############################## ####### Order of fit 4 a0= 6.65753 , c0= 9.99561 bohr a0= 3.5230 , c0= 5.2894 Ang ############################## ####### Order of fit 5 a0= 5.94287 , c0= 12.5442 bohr a0= 3.1448 , c0= 6.6381 Ang ############################## ####### Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLATel: +213(0)561861963Algerie _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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