########################################################################
#                 EK+PQK fit for bulk Ru (fcc & hcp phases)
########################################################################

-------------------------------- 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 !  Val lmax n_zeta(0:lmax)
 Ru-hcp       8   2   1   1   1
 %basis
  # L_zeta    n  E-onsite      Exp1     Coef1      Exp2     Coef2
     s_1   :  5  -9.38348    1.62903   0.58069   0.00000   0.00000
     p_1   :  5  -6.32670    1.36578   0.58771   0.00000   0.00000
     d_1   :  4 -12.39031    1.68927   0.26062   3.27931   0.81838
 %end_basis
%end_element   # 1   
%element !  Val lmax n_zeta(0:lmax)
 Ru-fcc       8   2   1   1   1
 %basis
  # L_zeta    n  E-onsite      Exp1     Coef1      Exp2     Coef2
     s_1   :  5  -8.89546    1.62903   0.58069   0.00000   0.00000
     p_1   :  5  -6.06838    1.36578   0.58771   0.00000   0.00000
     d_1   :  4 -11.91059    1.68927   0.26062   3.27931   0.81838
 %end_basis
%end_element   # 2   

------------------------------- FCC systems ----------------------------
%include
 file : fcc.lattice
%end_include
%lattice
 label     = Ru-fcc
 alat      = 3.8088
 primitive = fcc
%end_lattice
%block
 label    = Ru-fcc
 type     = uc
 lattice  = Ru-fcc
 sym      = fcc
 %atoms
   0.0d0  0.0d0      0.0d0      Ru-fcc
 %end_atoms
 EK_data_file = /home/jcerda/Green/Samples/UC/EK_data_SK/Ru-fcc.EK_data
%end_block
------------------------------- HCP systems ----------------------------
%include
 file : hcp.lattice
%end_include
%lattice
 label     = Ru-hcp
 alat      = 2.703
 primitive = hcp
%end_lattice
%block
 label    = Ru-hcp
 type     = uc
 lattice  = Ru-hcp
 sym      = hcp
 alat     = 2.703
 r_unit   = alat
 %atoms
   0.0d0  0.0d0      0.0d0      Ru-hcp
   0.0d0  0.5773502  0.8164965  Ru-hcp
 %end_atoms
 EK_data_file = /home/jcerda/Green/Samples/UC/EK_data_SK/Ru-hcp.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 ____ 
  Ru-hcp   1 10 11  0    2 12 13  0    3 14 15 16
  Ru-fcc   4 10 11  0    5 12 13  0    6 14 15 16
 %end_elfit
 %ucfit
  Ru-hcp  MMAX 12
 %end_ucfit
%end_fit