# Jobname
jobname  Ba_ggapbe_paw_001

# Atom number & Electron configuration
#   (calc_type : nonrel, srel, rel)
#   (spin_type : restricted, polarized)
atom_number      56   56.0
electron_config  19   srel  restricted
    1s   2.0   1
    2s   2.0   1
    2p   6.0   1
    3s   2.0   1
    3p   6.0   1
    3d  10.0   1
    4s   2.0   1
    4p   6.0   1
    4d  10.0   1
    4f   0.0   0
    5s   2.0   1
    5p   6.0   1
    5d   0.0   1
    5f   0.0   0
    6s   2.0   1
    6p   0.0   1
    6d   0.0   0
    7s   0.0   0
    7p   0.0   0

# Exchange-correlation potential 
#   (xc_type : ldapz81, ldapw91, ggapbe, xlda, none)
xc_potential   ggapbe

# Pseudopotential (pp_type : nc, general, none)
pseudo_potential   general
   local     orbital    d
   orbitals   5
    5s       us      1
             2.40    0.0     1.1
    5p       us      1
             2.80    0.0     1.1
    5d       nc      1
             2.50    0.0     1.1
    6s       us      1
             2.50    0.0     1.1
    6p       us      1
             3.00    0.0     1.1
 phi_np       5     
 phi_gmesh   800     4.0    40.0
 qps_np       5     
 qps_gmesh   600    14.0    40.0

# Defict charge
deficit_charge angular
lmax_qps   4
   0   1.00
   1   1.05
   2   1.10
   3   1.10
   4   1.15

# PCC
core_correction pcc polynomial
  rcut     1.00
  np       4
  gmesh    600   14.0   40.0

# Solve PP spin
solve_pp_spin
   spin  polarized  manual
     5s   1.0   1.0
     5p   3.0   3.0
     5d   0.0   0.0
     6s   1.0   1.0
     6p   0.0   0.0
   mix    0.30

# PAW
sw_paw     1

# End of input data
end


