[Wien] linearization!

[Nacir GUECHI]

okay thanks.
 ******************************************************
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 21h52, Laurence Marks <laurence.marks at gmail.com> a écrit :
 

 As I said, I suggest NOT using those switches during optimisation. Don't, period.On Apr 2, 2016 14:28, "Nacir GUECHI" <guechiphy at 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 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/

Le Samedi 2 avril 2016 20h01, Laurence Marks <laurence.marks at gmail.com> a écrit :


I suggest NOT using -in1new with MSR1a.On Apr 2, 2016 06:01, "Nacir GUECHI" <guechiphy at 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,  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/

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