Re: [Wien] linearization!

2016-04-02 Thread 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  a 
écrit :
 

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


I suggest NOT using -in1new with MSR1a.On Apr 2, 2016 06:01, "Nacir GUECHI" 
 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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Re: [Wien] linearization!

2016-04-02 Thread Laurence Marks 
As I said, I suggest NOT using those switches during optimisation. Don't,
period.
On Apr 2, 2016 14:28, "Nacir GUECHI"  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
> ,  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  a
> écrit :
>
>
> I suggest NOT using -in1new with MSR1a.
> On Apr 2, 2016 06:01, "Nacir GUECHI"  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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> 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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Re: [Wien] linearization!

2016-04-02 Thread Nacir GUECHI 
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  a 
écrit :
 

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

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Re: [Wien] linearization!

2016-04-02 Thread Laurence Marks 
I suggest NOT using -in1new with MSR1a.
On Apr 2, 2016 06:01, "Nacir GUECHI"  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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