[Wien] The results of the 2Doptimize package

[Nacir GUECHI]

Hi.it's a recommended option: "use charge extrapolation" but isn't necessary. so, try with both and compare results.
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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 Lundi 9 janvier 2017 20h36, Abderrahmane Reggad <jazairdz at gmail.com> a écrit :
 

 Dear again

For the Optimize.job script as for the 2Doptimize.job script it's necessary to uncomment the following line for spin-polarized case :

# recommended option: use charge extrapolation
 clmextrapol_lapw  ------>  # clmextrapol_lapw
 if (-e NiS-afmI-opt2D_E09.clmup  && \
  ! -z NiS-afmI-opt2D_E09.clmup  ) then
     clmextrapol_lapw -up
     clmextrapol_lapw -dn
 endif

best regards
-- 
Mr: A.Reggad                                           
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA 
Tel: +213(0)561861963Algerie



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