# -------------------------------------------------------------
# XATOM HFS : electronic structure of atoms and more, Rev. 2122
# -------------------------------------------------------------
# Atom: Ne
#   nuclear charge:   10
#   total electrons:  10
#   total charge:     +0
#   configuration: 1s2_2s2_2p6
#
# Computational method:
#   exchange functional: Slater (Latter tail correction)
#   correlation functional: none
#
# Grid for the spherical coordinate:
#   N =  200
#   L parameter =      1.0
#   Rmax(a.u.)  =     50.0
#   lmax  =    1
#
# SCF converged after   21 iterations
#   energy convergence  =  2.088E-08
#   density convergence =  4.978E-07
#
# Energies: 
# - zeroth-order energy (a.u.):
#   SUM of E_orb   =     -70.56886464  [     -1920.28 eV ]
#
# - first-order energy (a.u.):
#   Kinetic E      =     132.67368872
#   Nuc-Elec pot E =    -317.06633335    One-Elec E =    -184.39264463
#
#   Hartree E      =      68.21763872
#   Exchange E     =     -16.95862309
#   Correlation E  =       0.00000000    Two-Elec E =      51.25901563
#   ---------------------------------
#   Total Energy   =    -133.13362900  [     -3622.75 eV ]
#
#                E(0)        E(1)
# |E_TOT|    -1920.28    -3622.75
#
# Orbital energies: 
#        n_occ         E(a.u.)       E(eV)      KE(eV)
#   1s       2    -31.49465456     -857.01     1273.91
#   2s       2     -1.58368578      -43.09      150.14
#   2p       6     -0.73536400      -20.01      127.37
#
#              1s        2s        2p
# |SCF|   -857.01    -43.09    -20.01
#
# Radial wavefunction information (a.u.): (r_m: r_max where |u(r)| >  1.0E-08)
#              <r>       <r^2>         r_m   norm. err
#   1s       0.157       0.033       2.695     3.1E-07
#   2s       0.877       0.938      12.080    -2.4E-08
#   2p       0.933       1.168      17.390    -1.5E-08
#
# Uniform grid parameters for continuum states:
#   N_uniform             =    3488
#   continuum_rmax(a.u.)  =  17.442 (internally determined)
#   dr(a.u.)              =   5.00E-03
#   threshold to determine r_m =   1.00E-08
#
# Photoabsorption cross section:
#   photon energy =    73.499 a.u. =   2000.00 eV
#                       cs(Mb)     cs(a.u.)
#        1s    :   3.91820E-02  1.39922E-03
#        2s    :   1.88906E-03  6.74596E-05
#        2p    :   4.90737E-04  1.75245E-05
#   ---------------------------------------
#   Total P cs =   4.15618E-02  1.48420E-03
#
# Current date/time  : 17-May-2016 15:44:25
# elapsed real time  :  0.73 seconds on cfel-t-son
# Job time(CPU_time) :  0.72 seconds on cfel-t-son