subject:"\[Wien\] Optic with and without SO"

Re: [Wien] Optic with and without SO

2017-01-14 Thread Nacir GUECHI

Hi.how to do optic with soc for no-magnetic compound?i tried  with these steps 
(shown bellow) but epsillon2 has values larger by a factor of 2, compared with 
those obtained without soc effect. the steps are:* run_lapw + save_lapw
*initso_lapw + run_lapw -so* x kgen, x lapw1, x lapwso* x lapw2 -fermi -so* 
edit case.inop + x optic -so* edit case.injoint + x joint* edit case.inkram + x 
kram **
Nacir GUECHI
Dr. Physique de la matière 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 14 janvier 2017 14h13, Nacir GUECHI  a écrit :
 

 Hi.how to do optic with soc for no-magnetic compound?i tried  with these steps 
(shown bellow) but epsillon2 has values larger by a factor of 2, compared with 
those obtained without soc effect. the steps are:* run_lapw + save_lapw
*initso_lapw + run_lapw -so* x kgen, x lapw1, x lapwso* x lapw2 -fermi -so* 
edit case.inop + x optic -so* edit case.injoint + x joint* edit case.inkram + x 
kram
**
Nacir GUECHI
Dr. Physique de la matière 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 Vendredi 13 janvier 2017 21h21, Nacir GUECHI  a 
écrit :
 

 1-For the 1st case (without SO): i did a usual mbj calculations for a 
no-magnetic compound:
- for the band structure the last valence band is indexed: 86 (which is logical 
with the number of valence electrons=172).- for epsillon2 the max is around 
4.52-For the 2nd case (with SO): i did mbj without so, after that save_lapw 
then: initso_lapw, run_lapw -so to take so effect:- for the band structure the 
last valence band is indexed: 172.  
- the max of epsillon2 is around 9.


 **
Nacir GUECHI
Dr. Physique de la matière 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 Vendredi 13 janvier 2017 20h58, Xavier Rocquefelte 
 a écrit :
 

  Could you give more details ... for instance the sequence of calculations you 
did to obtain epsilon2 in both cases. 
  
 Le 13/01/2017 à 20:24, Nacir GUECHI a écrit :
  
 Thanks for your response. The calculation was done without SP in the 2 cases.
     **
 Nacir GUECHI
  Dr. Physique de la matière 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 Vendredi 13 janvier 2017 20h04, Xavier Rocquefelte 
 a écrit :
  
 
I imagine that you have done a spin-polarized calculations. If so, you must 
sum the spin-up and spin-down contributions when you are doing the epsilon2 
spectrum without SO. 
  Cheers Xavier
  
 Le 13/01/2017 à 19:06, Nacir GUECHI a écrit :
  
   Dear Professor Peter Blaha and Wien2k users.
  I calculated the optical properties of a compound without SO effect then I 
recalculated it with SO  effect. I found that the intensity of peaks in the 
epsillon2 spectrum of the case with SO is practically double than that of the 
case without So. My query: is this normal ? which case we should take?  
      **
 Nacir GUECHI
  Dr. Physique de la matière 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] Optic with and without SO

2017-01-13 Thread Nacir GUECHI

1-For the 1st case (without SO): i did a usual mbj calculations for a 
no-magnetic compound:
- for the band structure the last valence band is indexed: 86 (which is logical 
with the number of valence electrons=172).- for epsillon2 the max is around 
4.52-For the 2nd case (with SO): i did mbj without so, after that save_lapw 
then: initso_lapw, run_lapw -so to take so effect:- for the band structure the 
last valence band is indexed: 172.  
- the max of epsillon2 is around 9.


 **
Nacir GUECHI
Dr. Physique de la matière 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 Vendredi 13 janvier 2017 20h58, Xavier Rocquefelte 
 a écrit :
 

  Could you give more details ... for instance the sequence of calculations you 
did to obtain epsilon2 in both cases. 
  
 Le 13/01/2017 à 20:24, Nacir GUECHI a écrit :
  
 Thanks for your response. The calculation was done without SP in the 2 cases.
     **
 Nacir GUECHI
  Dr. Physique de la matière 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 Vendredi 13 janvier 2017 20h04, Xavier Rocquefelte 
 a écrit :
  
 
I imagine that you have done a spin-polarized calculations. If so, you must 
sum the spin-up and spin-down contributions when you are doing the epsilon2 
spectrum without SO. 
  Cheers Xavier
  
 Le 13/01/2017 à 19:06, Nacir GUECHI a écrit :
  
   Dear Professor Peter Blaha and Wien2k users.
  I calculated the optical properties of a compound without SO effect then I 
recalculated it with SO  effect. I found that the intensity of peaks in the 
epsillon2 spectrum of the case with SO is practically double than that of the 
case without So. My query: is this normal ? which case we should take?  
      **
 Nacir GUECHI
  Dr. Physique de la matière 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] Optic with and without SO

2017-01-13 Thread Xavier Rocquefelte

Could you give more details ... for instance the sequence of 
calculations you did to obtain epsilon2 in both cases.



Le 13/01/2017 à 20:24, Nacir GUECHI a écrit :
Thanks for your response. The calculation was done without SP in the 2 
cases.

/**
*Nacir GUECHI*
/
/Dr. Physique de la matière 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 Vendredi 13 janvier 2017 20h04, Xavier Rocquefelte 
 a écrit :



I imagine that you have done a spin-polarized calculations. If so, you 
must sum the spin-up and spin-down contributions when you are doing 
the epsilon2 spectrum without SO.

Cheers
Xavier

Le 13/01/2017 à 19:06, Nacir GUECHI a écrit :

Dear Professor Peter Blaha and Wien2k users.
I calculated the optical properties of a compound without SO effect 
then I recalculated it with SO effect. I found that the intensity of 
peaks in the epsillon2 spectrum of the case with SO is practically 
double than that of the case without So. My query: is this normal ? 
which case we should take?

/**
*Nacir GUECHI*
/
/Dr. Physique de la matière 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] Optic with and without SO

2017-01-13 Thread Nacir GUECHI

Thanks for your response. The calculation was done without SP in the 2 cases.
 **
Nacir GUECHI
Dr. Physique de la matière 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 Vendredi 13 janvier 2017 20h04, Xavier Rocquefelte 
 a écrit :
 

  I imagine that you have done a spin-polarized calculations. If so, you must 
sum the spin-up and spin-down contributions when you are doing the epsilon2 
spectrum without SO. 
  Cheers Xavier
  
 Le 13/01/2017 à 19:06, Nacir GUECHI a écrit :
  
  Dear Professor Peter Blaha and Wien2k users.
  I calculated the optical properties of a compound without SO effect then I 
recalculated it with SO effect. I found that the intensity of peaks in the 
epsillon2 spectrum of the case with SO is practically double than that of the 
case without So. My query: is this normal ? which case we should take?  
      **
 Nacir GUECHI
  Dr. Physique de la matière 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] Optic with and without SO

2017-01-13 Thread Xavier Rocquefelte

I imagine that you have done a spin-polarized calculations. If so, you 
must sum the spin-up and spin-down contributions when you are doing the 
epsilon2 spectrum without SO.


Cheers

Xavier


Le 13/01/2017 à 19:06, Nacir GUECHI a écrit :

Dear Professor Peter Blaha and Wien2k users.
I calculated the optical properties of a compound without SO effect 
then I recalculated it with SO effect. I found that the intensity of 
peaks in the epsillon2 spectrum of the case with SO is practically 
double than that of the case without So. My query: is this normal ? 
which case we should take?

/**
*Nacir GUECHI*
/
/Dr. Physique de la matière 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] Optic with and without SO

2017-01-13 Thread Nacir GUECHI

Dear Professor Peter Blaha and Wien2k users.
I calculated the optical properties of a compound without SO effect then I 
recalculated it with SO effect. I found that the intensity of peaks in the 
epsillon2 spectrum of the case with SO is practically double than that of the 
case without So. My query: is this normal ? which case we should take?  
 **
Nacir GUECHI
Dr. Physique de la matière 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] Optic with and without SO

Re: [Wien] Optic with and without SO

Re: [Wien] Optic with and without SO

Re: [Wien] Optic with and without SO

Re: [Wien] Optic with and without SO

[Wien] Optic with and without SO

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