thanks for reply. i use the package mini; i want know how the file .in1 changes when we added the two switches "-in1new N -in1orig" in the case of optimization+relaxation processes for 05 volumes. furthermore, i thought to use only -in1new N switch after that i changed the energy increment for semi core states from its value 0.000 to 0.001 and rerun mini again!!! best regards. ****************************************************** Nacir GUECHI Docteur en Physique du 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 2 avril 2016 20h01, Laurence Marks <laurence.ma...@gmail.com> a écrit : I suggest NOT using -in1new with MSR1a.On Apr 2, 2016 06:01, "Nacir GUECHI" <guechi...@yahoo.fr> wrote: Dear wien users.is the switch"-in1new 3 -in1orig"sufficient to do optimization+relaxation?or, we use only the switch-in1new3; and after 3 cycles we change the energy increment from its value 0.000 to 0.001 for semi-core states? with best regards. ****************************************************** Nacir GUECHI Docteur en Physique du solide.Enseignant-Chercheur à l'université duDr. 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/ _______________________________________________ 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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