# Jobname
jobname  sample_nc

# Atom number & Electron configuration
#   (calc_type : nonrel, srel, rel)
#   (spin_type : restricted, polarized)
atom_number      31   31.0
electron_config  10   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   1.0   1
    4d   0.0   0
    4f   0.0   0

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

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

# Pseudopotential (pp_type : nc, general, none)
#                 (local : orbital, special)
pseudo_potential   nc
   local    orbital    s
   orbitals   3
    4s      2.40
    4p      2.40
    4d      3.00

# Pseudopotential (pp_type : nc, general, none)
#                 (local : orbital, special)
pseudo_potential   nc
   local     special    polynomial
             rcut       2.50
             vcut       0.00
   orbitals   3
    4s      2.40
    4p      2.40
    4d      3.00

# Pseudopotential (pp_type : nc, general, none)
#                 (local : orbital, special)
pseudo_potential   nc
   local     special    bhs
             rcut       1.50
             vcut       0.00
             lambda     6.50
   orbitals   3
    4s      2.40
    4p      2.40
    4d      3.00

# Core correction (pcc_type : polynomial, sphbes, none)
core_correction  pcc  polynomial
   rcut        1.85
   np           4
   gmesh       500   9.0  40.0

# Core correction (pcc_type : polynomial, sphbes, none)
core_correction  pcc  polynomial
   ratio       2.00    
   np           4
   gmesh       500   9.0  40.0    

# Solve PP spin
solve_pp_spin
   spin  polarized  1.0
   mix    0.30

# Solve PP spin
solve_pp_spin
   spin  polarized  manual
     4s   1.0   1.0
     4p   1.0   0.0
     4d   0.0   0.0
   mix    0.30

# Solve PP spin
solve_pp_spin
   spin  restricted  manual
     4s   2.0
     4p   1.0
     4d   0.0
   mix    0.3

# Mesh (mesh_type : manual, standard)
rmesh   standard

# Mesh (mesh_type : manual, standard)
rmesh   manual
   num       1000
   range     1.d-6   60.d0

# Logarithmic derivative (logderi_type : default, manual, none)
logderi   none

# Logarithmic derivative (logderi_type : default, manual, none)
logderi   manual
   nonlocal  separable
   rcut      4.0
   num       701
   range    -5.0  +2.0

# Fourier transform (fourier_type : default, manual, none)
fourier   manual
   num       300
   range     0.05  15.0

# Convergence criteria
conv
   loop_conv    250
   dee_conv     5.d-9

# Order of calculation
order_pc         5
order_diff       4
order_nec        2
order_coeff      5

# Epsilon
eps_check      1.d-10
eps_de         1.d-10

# Switches
sw_calc_hubbard  0
sw_write_rho     1
sw_write_us      1
sw_write_qps     1
sw_write_pcc     1
sw_write_pp      1
sw_write_gncpp   1
sw_write_gncpp2  1
sw_write_ciaopp  1
sw_write_sol     1
sw_write_logderi 1
sw_write_fourier 1
sw_with_core     1
sw_with_ae       1
sw_with_dipole   1
sw_debug         0

# End of input data
end

