########################################################################
#                 EK+PQK fit for bulk Cu-fcc
########################################################################

-------------------------------- Defaults -----------------------------
%defaults
 out_level =   0         ! output level printing
 stack_dim =   0         ! No stacking (only UCs)
 rc        =   9  A      ! EHT default
 ef        = -10 eV      ! EHT default
 ei        = 500 meV     ! usual peak broadening for UCs
 kcut      =   10 A      ! k-grid cut-off
%end_defaults

-------------------------------- Hamiltonian --------------------------
%hamiltonian
 hij    = eht0
%end_hamiltonian

%element
 Cu-fcc        11   2  1  1  1
 %basis 
   4 -10.0  1.9   0.90   0.0d0  0.0d0
   4  -6.0  1.9   0.90   0.0d0  0.0d0
   3 -15.0  2.5   0.90   4.00   0.1d0
 %end_basis
%end_element
------------------------------- FCC systems ----------------------------
%include
 file : fcc.lattice
%end_include
%lattice
 label     = Cu-fcc
 alat      = 3.613
 primitive = fcc
%end_lattice
%block
 label    = Cu-fcc
 type     = uc
 lattice  = Cu-fcc
 sym      = fcc
 %atoms
   0.0d0  0.0d0  0.0d0 Cu-fcc
 %end_atoms
 EK_data_file = /home/jcerda/Green/Samples/UC/EK_data_SK/Cu-fcc.EK_data
%end_block

--------------------------- Calculation options ------------------------
%energy
 limits = -20 5 eV
 inc    =  250 meV
%end_energy

%bands
%end_bands

%fit
 type     = EK
 method   = lm
 f_tol    = 1.0d-4
 p_tol    = 1.0d-2
 ncyc_max = 1000
 %elfit ! ____ s ____   ____ p ____   ____ d ____ 
  Cu-fcc   1  4  5  0    2  6  7  0    3  8  9 10
 %end_elfit
%end_fit