# ------------------------------------------------------------- # 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_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 (in Mb): 0.00000 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 10.00000 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 20.00000 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 30.00000 8.96891E+00 0.00000E+00 0.00000E+00 8.96891E+00 40.00000 8.95919E+00 0.00000E+00 0.00000E+00 8.95919E+00 50.00000 8.56502E+00 0.00000E+00 4.25406E-01 8.13962E+00 60.00000 7.63372E+00 0.00000E+00 5.51550E-01 7.08217E+00 70.00000 6.59520E+00 0.00000E+00 5.98763E-01 5.99643E+00 80.00000 5.59376E+00 0.00000E+00 6.03248E-01 4.99051E+00 90.00000 4.70171E+00 0.00000E+00 5.85057E-01 4.11666E+00 100.00000 3.94354E+00 0.00000E+00 5.55196E-01 3.38834E+00 110.00000 3.31595E+00 0.00000E+00 5.19926E-01 2.79602E+00 120.00000 2.80306E+00 0.00000E+00 4.82912E-01 2.32015E+00 130.00000 2.38552E+00 0.00000E+00 4.46309E-01 1.93921E+00 140.00000 2.04503E+00 0.00000E+00 4.11352E-01 1.63368E+00 150.00000 1.76597E+00 0.00000E+00 3.78695E-01 1.38727E+00 160.00000 1.53569E+00 0.00000E+00 3.48620E-01 1.18707E+00 170.00000 1.34421E+00 0.00000E+00 3.21182E-01 1.02303E+00 180.00000 1.18374E+00 0.00000E+00 2.96296E-01 8.87439E-01 190.00000 1.04821E+00 0.00000E+00 2.73802E-01 7.74405E-01 200.00000 9.32900E-01 0.00000E+00 2.53500E-01 6.79400E-01 210.00000 8.34124E-01 0.00000E+00 2.35180E-01 5.98943E-01 220.00000 7.48969E-01 0.00000E+00 2.18634E-01 5.30336E-01 230.00000 6.75131E-01 0.00000E+00 2.03666E-01 4.71466E-01 240.00000 6.10766E-01 0.00000E+00 1.90097E-01 4.20669E-01 250.00000 5.54388E-01 0.00000E+00 1.77767E-01 3.76621E-01 260.00000 5.04788E-01 0.00000E+00 1.66532E-01 3.38255E-01 270.00000 4.60974E-01 0.00000E+00 1.56269E-01 3.04705E-01 280.00000 4.22127E-01 0.00000E+00 1.46867E-01 2.75261E-01 290.00000 3.87565E-01 0.00000E+00 1.38231E-01 2.49334E-01 300.00000 3.56716E-01 0.00000E+00 1.30280E-01 2.26436E-01 310.00000 3.29096E-01 0.00000E+00 1.22941E-01 2.06154E-01 320.00000 3.04295E-01 0.00000E+00 1.16154E-01 1.88141E-01 330.00000 2.81965E-01 0.00000E+00 1.09864E-01 1.72101E-01 340.00000 2.61807E-01 0.00000E+00 1.04025E-01 1.57781E-01 350.00000 2.43562E-01 0.00000E+00 9.85959E-02 1.44967E-01 360.00000 2.27010E-01 0.00000E+00 9.35402E-02 1.33470E-01 370.00000 2.11958E-01 0.00000E+00 8.88264E-02 1.23132E-01 380.00000 1.98239E-01 0.00000E+00 8.44263E-02 1.13813E-01 390.00000 1.85708E-01 0.00000E+00 8.03146E-02 1.05393E-01 400.00000 1.74238E-01 0.00000E+00 7.64689E-02 9.77693E-02 410.00000 1.63718E-01 0.00000E+00 7.28685E-02 9.08497E-02 420.00000 1.54050E-01 0.00000E+00 6.94948E-02 8.45556E-02 430.00000 1.45149E-01 0.00000E+00 6.63311E-02 7.88183E-02 440.00000 1.36939E-01 0.00000E+00 6.33618E-02 7.35777E-02 450.00000 1.29354E-01 0.00000E+00 6.05726E-02 6.87809E-02 460.00000 1.22332E-01 0.00000E+00 5.79505E-02 6.43819E-02 470.00000 1.15823E-01 0.00000E+00 5.54835E-02 6.03399E-02 480.00000 1.09780E-01 0.00000E+00 5.31605E-02 5.66193E-02 490.00000 1.04160E-01 0.00000E+00 5.09712E-02 5.31887E-02 500.00000 9.89263E-02 0.00000E+00 4.89060E-02 5.00203E-02 510.00000 9.40457E-02 0.00000E+00 4.69563E-02 4.70894E-02 520.00000 8.94882E-02 0.00000E+00 4.51140E-02 4.43742E-02 530.00000 8.52267E-02 0.00000E+00 4.33714E-02 4.18552E-02 540.00000 8.12370E-02 0.00000E+00 4.17218E-02 3.95152E-02 550.00000 7.74975E-02 0.00000E+00 4.01587E-02 3.73388E-02 560.00000 7.39882E-02 0.00000E+00 3.86762E-02 3.53120E-02 570.00000 7.06915E-02 0.00000E+00 3.72690E-02 3.34225E-02 580.00000 6.75909E-02 0.00000E+00 3.59319E-02 3.16591E-02 590.00000 6.46719E-02 0.00000E+00 3.46604E-02 3.00115E-02 600.00000 6.19209E-02 0.00000E+00 3.34501E-02 2.84708E-02 610.00000 5.93259E-02 0.00000E+00 3.22973E-02 2.70286E-02 620.00000 5.68758E-02 0.00000E+00 3.11983E-02 2.56775E-02 630.00000 5.45604E-02 0.00000E+00 3.01497E-02 2.44107E-02 640.00000 5.23703E-02 0.00000E+00 2.91484E-02 2.32218E-02 650.00000 5.02970E-02 0.00000E+00 2.81918E-02 2.21052E-02 660.00000 4.83328E-02 0.00000E+00 2.72771E-02 2.10557E-02 670.00000 4.64703E-02 0.00000E+00 2.64019E-02 2.00684E-02 680.00000 4.47031E-02 0.00000E+00 2.55641E-02 1.91390E-02 690.00000 4.30251E-02 0.00000E+00 2.47616E-02 1.82636E-02 700.00000 4.14306E-02 0.00000E+00 2.39924E-02 1.74383E-02 710.00000 3.99145E-02 0.00000E+00 2.32548E-02 1.66597E-02 720.00000 3.84719E-02 0.00000E+00 2.25472E-02 1.59247E-02 730.00000 3.70984E-02 0.00000E+00 2.18681E-02 1.52303E-02 740.00000 3.57898E-02 0.00000E+00 2.12159E-02 1.45739E-02 750.00000 3.45425E-02 0.00000E+00 2.05895E-02 1.39530E-02 760.00000 3.33528E-02 0.00000E+00 1.99875E-02 1.33653E-02 770.00000 3.22174E-02 0.00000E+00 1.94087E-02 1.28087E-02 780.00000 3.11334E-02 0.00000E+00 1.88522E-02 1.22812E-02 790.00000 3.00977E-02 0.00000E+00 1.83168E-02 1.17809E-02 800.00000 2.91077E-02 0.00000E+00 1.78016E-02 1.13061E-02 810.00000 2.81609E-02 0.00000E+00 1.73056E-02 1.08554E-02 820.00000 2.72551E-02 0.00000E+00 1.68280E-02 1.04271E-02 830.00000 2.63880E-02 0.00000E+00 1.63680E-02 1.00200E-02 840.00000 2.55576E-02 0.00000E+00 1.59247E-02 9.63290E-03 850.00000 2.47620E-02 0.00000E+00 1.54975E-02 9.26449E-03 860.00000 3.08813E-01 2.84814E-01 1.50856E-02 8.91370E-03 870.00000 3.20912E-01 2.97644E-01 1.46884E-02 8.57951E-03 880.00000 3.21616E-01 2.99050E-01 1.43053E-02 8.26099E-03 890.00000 3.19431E-01 2.97538E-01 1.39355E-02 7.95727E-03 900.00000 3.15785E-01 2.94538E-01 1.35786E-02 7.66751E-03 910.00000 3.10997E-01 2.90372E-01 1.32340E-02 7.39096E-03 920.00000 3.05245E-01 2.85217E-01 1.29011E-02 7.12689E-03 930.00000 2.98728E-01 2.79274E-01 1.25795E-02 6.87463E-03 940.00000 2.91668E-01 2.72766E-01 1.22687E-02 6.63353E-03 950.00000 2.84286E-01 2.65914E-01 1.19682E-02 6.40300E-03 960.00000 2.76777E-01 2.58916E-01 1.16777E-02 6.18249E-03 970.00000 2.69300E-01 2.51932E-01 1.13966E-02 5.97150E-03 980.00000 2.61976E-01 2.45082E-01 1.11246E-02 5.76954E-03 990.00000 2.54886E-01 2.38448E-01 1.08613E-02 5.57615E-03 1000.00000 2.48079E-01 2.32082E-01 1.06065E-02 5.39091E-03 # # Current date/time : 17-May-2016 15:47:35 # elapsed real time : 1.28 seconds on cfel-t-son # Job time(CPU_time) : 1.27 seconds on cfel-t-son