#
#  Author: Moriya
#  Date: August 29, 2006.
#

# Jobname
jobname  Hf_ldapw91_nc_mry

# Atom number & Electron configuration
#   (calc_type : nonrel, srel, rel)
#   (spin_type : restricted, polarized)
atom_number      72   72.0
electron_config  17   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  14.0   1
    5s   2.0   1
    5p   6.0   1
    5d   2.0   1
    5f   0.0   1
    6s   2.0   1
    6p   0.0   1
    6d   0.0   1

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

# Pseudopotential (pp_type : nc, general, none)
pseudo_potential   nc
   local     orbital    s
   orbitals   3
    6s       2.54
    6p       2.96
    5d       2.25

# Solve PP spin
solve_pp_spin
   spin  polarized  manual
     6s   1.0   1.0
     6p   0.0   0.0
     5d   2.0   0.0
   mix  0.30

# End of input data
end

