As I said, I suggest NOT using those switches during optimisation. Don't, period. On Apr 2, 2016 14:28, "Nacir GUECHI" <guechi...@yahoo.fr> wrote:
> 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 > <http://www.univ-medea.dz/fr/>, 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/ > <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 du Dr. Yahia FARES de Médéa > <http://www.univ-medea.dz/fr/>, 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/ > <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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