[Wien] The results of the 2Doptimize package

[Abderrahmane Reggad]

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)561861963
Algerie
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