[Wien] Optic with and without SO

[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.


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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 <xavier.rocquefelte at univ-rennes1.fr> 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.
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 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 <xavier.rocquefelte at univ-rennes1.fr> 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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