# -------------------------------------------------------------
# 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
#
# Elastic scattering factor (coherent form factor):
#   momentum transfer Q =    0.0 ~   20.0
#   N of grids in angular or momentum space =   100
#
#           Q        f0(Q)
   0.00000000  10.00000000
   0.20000000   9.94069267
   0.40000000   9.76690710
   0.60000000   9.49031292
   0.80000000   9.12814485
   1.00000000   8.70062405
   1.20000000   8.22845455
   1.40000000   7.73088047
   1.60000000   7.22448964
   1.80000000   6.72270421
   2.00000000   6.23577475
   2.20000000   5.77107579
   2.40000000   5.33353960
   2.60000000   4.92611993
   2.80000000   4.55022549
   3.00000000   4.20609614
   3.20000000   3.89311475
   3.40000000   3.61005810
   3.60000000   3.35529452
   3.80000000   3.12693694
   4.00000000   2.92295980
   4.20000000   2.74128689
   4.40000000   2.57985629
   4.60000000   2.43666723
   4.80000000   2.30981275
   5.00000000   2.19750133
   5.20000000   2.09806998
   5.40000000   2.00999070
   5.60000000   1.93187201
   5.80000000   1.86245659
   6.00000000   1.80061637
   6.20000000   1.74534560
   6.40000000   1.69575269
   6.60000000   1.65105135
   6.80000000   1.61055140
   7.00000000   1.57364959
   7.20000000   1.53982071
   7.40000000   1.50860906
   7.60000000   1.47962056
   7.80000000   1.45251543
   8.00000000   1.42700151
   8.20000000   1.40282835
   8.40000000   1.37978184
   8.60000000   1.35767953
   8.80000000   1.33636650
   9.00000000   1.31571171
   9.20000000   1.29560490
   9.40000000   1.27595378
   9.60000000   1.25668167
   9.80000000   1.23772541
  10.00000000   1.21903349
  10.20000000   1.20056445
  10.40000000   1.18228546
  10.60000000   1.16417107
  10.80000000   1.14620205
  11.00000000   1.12836449
  11.20000000   1.11064883
  11.40000000   1.09304915
  11.60000000   1.07556252
  11.80000000   1.05818835
  12.00000000   1.04092796
  12.20000000   1.02378410
  12.40000000   1.00676065
  12.60000000   0.98986227
  12.80000000   0.97309417
  13.00000000   0.95646194
  13.20000000   0.93997138
  13.40000000   0.92362833
  13.60000000   0.90743866
  13.80000000   0.89140811
  14.00000000   0.87554225
  14.20000000   0.85984648
  14.40000000   0.84432592
  14.60000000   0.82898541
  14.80000000   0.81382949
  15.00000000   0.79886237
  15.20000000   0.78408789
  15.40000000   0.76950955
  15.60000000   0.75513045
  15.80000000   0.74095334
  16.00000000   0.72698057
  16.20000000   0.71321411
  16.40000000   0.69965558
  16.60000000   0.68630623
  16.80000000   0.67316699
  17.00000000   0.66023839
  17.20000000   0.64752075
  17.40000000   0.63501409
  17.60000000   0.62271811
  17.80000000   0.61063227
  18.00000000   0.59875584
  18.20000000   0.58708794
  18.40000000   0.57562739
  18.60000000   0.56437281
  18.80000000   0.55332276
  19.00000000   0.54247570
  19.20000000   0.53182984
  19.40000000   0.52138314
  19.60000000   0.51113362
  19.80000000   0.50107928
  20.00000000   0.49121792


#
# Current date/time  :  1-Jun-2016 10:21:26
# elapsed real time  :  0.71 seconds on cfel-t-son
# Job time(CPU_time) :  0.71 seconds on cfel-t-son