[Wien] linearization!

[Laurence Marks]

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 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.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
> <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 at 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
>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20160402/bbd04440/attachment.html>