# -------------------------------------------------------------
# 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
#
# SCF procedure:
#   max iteration =  100
#   convergence for energy  =  1.0E-07
#   convergence for density =  1.0E-06
#   mixing ratio =  0.60 of new potentials
#
# Grid for the spherical coordinate:
#   N =  200
#   L parameter =      1.0
#   Rmax(a.u.)  =     50.0
#   lmax  =    1
#
# iter    E(orb)   E(exch)   E(corr)   E(Coul)     E(J)*      E(total)     diff.
#    1 -200.0000  -24.1253    0.0000  -73.0270  105.1941  -297.1523103  2.97E+02
#    2  -51.4126   -9.5740    0.0000  -12.7211   25.4865   -73.7077669 -2.23E+02
#    3  -92.5379  -18.6608    0.0000  -52.6103   77.4913  -163.8089861  9.01E+01
#    4  -74.2051  -16.8491    0.0000  -45.2408   67.7062  -136.2950196 -2.75E+01
#    5  -72.3094  -16.9997    0.0000  -45.8084   68.4747  -135.1175078 -1.18E+00
#    6  -71.1233  -16.9436    0.0000  -45.5547   68.1462  -133.6215875 -1.50E+00
#    7  -70.8311  -16.9644    0.0000  -45.6336   68.2527  -133.4290321 -1.93E-01
#    8  -70.6544  -16.9562    0.0000  -45.5970   68.2053  -133.2076498 -2.21E-01
#    9  -70.6101  -16.9596    0.0000  -45.6107   68.2235  -133.1804055 -2.72E-02
#   10  -70.5821  -16.9582    0.0000  -45.6045   68.2155  -133.1448119 -3.56E-02
#   11  -70.5754  -16.9588    0.0000  -45.6069   68.2187  -133.1411008 -3.71E-03
#   12  -70.5709  -16.9586    0.0000  -45.6059   68.2173  -133.1353075 -5.79E-03
#   13  -70.5699  -16.9587    0.0000  -45.6063   68.2178  -133.1348255 -4.82E-04
#   14  -70.5692  -16.9586    0.0000  -45.6061   68.2176  -133.1338787 -9.47E-04
#   15  -70.5690  -16.9586    0.0000  -45.6062   68.2177  -133.1338206 -5.82E-05
#   16  -70.5689  -16.9586    0.0000  -45.6061   68.2176  -133.1336653 -1.55E-04
#   17  -70.5689  -16.9586    0.0000  -45.6061   68.2176  -133.1336592 -6.11E-06
#   18  -70.5689  -16.9586    0.0000  -45.6061   68.2176  -133.1336336 -2.56E-05
#   19  -70.5689  -16.9586    0.0000  -45.6061   68.2176  -133.1336332 -4.39E-07
#   20  -70.5689  -16.9586    0.0000  -45.6061   68.2176  -133.1336290 -4.22E-06
#   21  -70.5689  -16.9586    0.0000  -45.6061   68.2176  -133.1336290  2.09E-08
# ------------------------------------------------------------------------------
#       -70.5689  -16.9586    0.0000  -45.6061   68.2176  -133.1336290 converged
#
# 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
#
# Current date/time  : 17-May-2016 15:45:20
# elapsed real time  :  0.72 seconds on cfel-t-son
# Job time(CPU_time) :  0.70 seconds on cfel-t-son