# -------------------------------------------------------------
# XATOM HFS : electronic structure of atoms and more, Rev. 2122
# -------------------------------------------------------------
# Atomic ion: Ne+
#   nuclear charge:   10
#   total electrons:   9
#   total charge:     +1
#   configuration: 1s1_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  =    2
#
# SCF converged after   23 iterations
#   energy convergence  = -4.885E-08
#   density convergence =  2.581E-09
#
# Energies: 
# - zeroth-order energy (a.u.):
#   SUM of E_orb   =     -50.09230812  [     -1363.08 eV ]
#
# - first-order energy (a.u.):
#   Kinetic E      =      99.41392241
#   Nuc-Elec pot E =    -240.28460301    One-Elec E =    -140.87068060
#
#   Hartree E      =      54.39681218
#   Exchange E     =     -13.51143891
#   Correlation E  =       0.00000000    Two-Elec E =      40.88537327
#   ---------------------------------
#   Total Energy   =     -99.98530734  [     -2720.74 eV ]
#
#                E(0)        E(1)
# |E_TOT|    -1363.08    -2720.74
#
# Orbital energies: 
#        n_occ         E(a.u.)       E(eV)      KE(eV)
#   1s       1    -34.96749248     -951.51     1326.74
#   2s       2     -2.50364020      -68.13      178.64
#   2p       6     -1.68625587      -45.89      170.59
#
#              1s        2s        2p
# |SCF|   -951.51    -68.13    -45.89
#
# Radial wavefunction information (a.u.): (r_m: r_max where |u(r)| >  1.0E-08)
#              <r>       <r^2>         r_m   norm. err
#   1s       0.153       0.031       2.585     3.2E-07
#   2s       0.807       0.787      10.090    -2.4E-08
#   2p       0.773       0.773      12.135    -2.1E-08
#
# Uniform grid parameters for continuum states:
#   N_uniform             =    2535
#   continuum_rmax(a.u.)  =  12.676 (internally determined)
#   dr(a.u.)              =   5.00E-03
#   threshold to determine r_m =   1.00E-08
#
# Fluorescence (based on orbital energies except []):
#   I     F       x-ray E(eV)     rate(a.u.)              R_int
#   1s  - 2p  :        905.63    1.88290E-04        9.92880E-02
#               ----------------------------
#               Total F rate =   1.88290E-04 a.u.  ( lifetime = 128.5 fs )
#
# Auger decay (based on orbital energies except []):
#                     K.E.(eV)     rate(a.u.)       K i1 i2 i3 i4          R_K
#                                                   0 20 20 10  0  1.17702E-02
#   1s  - 2s  2s  :     815.26    8.70451E-04    
#                                                   0 20 21 10  1 -9.68822E-03
#                                                   1 21 20 10  1 -1.55723E-02
#   1s  - 2s  2p  :     837.50    2.65841E-03    
#                                                   1 21 21 10  0 -1.43620E-02
#                                                   1 21 21 10  2  3.69490E-02
#   1s  - 2p  2p  :     859.74    6.15067E-03    
#             -------------------------------
#             1s  hole A rate =   9.67952E-03    
#                Total A rate =   9.67952E-03 a.u.  ( lifetime = 2.5 fs )
#
#            Total decay rate =   9.86781E-03 a.u.  ( lifetime = 2.5 fs )
#           Total decay width =   2.68517E-01 eV
#
# Current date/time  : 17-May-2016 15:44:42
# elapsed real time  :  0.82 seconds on cfel-t-son
# Job time(CPU_time) :  0.81 seconds on cfel-t-son