# ------------------------------------------------------------- # 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 # # Plotting of radial continuum states [ u(r) = r R(r) ] on uniform grids # continuum energy = 0.367 a.u. = 10.00 eV # r(a.u.) l=0 1 0.0000 0.000E+00 0.000E+00 0.0050 2.837E-02 3.728E-04 0.0100 5.392E-02 1.455E-03 0.0150 7.683E-02 3.190E-03 0.0200 9.725E-02 5.531E-03 0.0250 1.153E-01 8.431E-03 0.0300 1.312E-01 1.185E-02 0.0350 1.451E-01 1.573E-02 0.0400 1.570E-01 2.005E-02 0.0450 1.671E-01 2.477E-02 0.0500 1.755E-01 2.985E-02 0.0550 1.823E-01 3.525E-02 0.0600 1.877E-01 4.096E-02 0.0650 1.917E-01 4.693E-02 0.0700 1.944E-01 5.315E-02 0.0750 1.959E-01 5.958E-02 0.0800 1.963E-01 6.620E-02 0.0850 1.957E-01 7.300E-02 0.0900 1.941E-01 7.994E-02 0.0950 1.916E-01 8.700E-02 0.1000 1.883E-01 9.418E-02 0.1050 1.843E-01 1.015E-01 0.1100 1.795E-01 1.088E-01 0.1150 1.741E-01 1.162E-01 0.1200 1.681E-01 1.236E-01 0.1250 1.616E-01 1.311E-01 0.1300 1.545E-01 1.386E-01 0.1350 1.470E-01 1.461E-01 0.1400 1.391E-01 1.536E-01 0.1450 1.309E-01 1.611E-01 0.1500 1.223E-01 1.686E-01 0.1550 1.134E-01 1.760E-01 0.1600 1.043E-01 1.834E-01 0.1650 9.487E-02 1.907E-01 0.1700 8.528E-02 1.980E-01 0.1750 7.552E-02 2.052E-01 0.1800 6.561E-02 2.123E-01 0.1850 5.558E-02 2.194E-01 0.1900 4.544E-02 2.264E-01 0.1950 3.522E-02 2.333E-01 0.2000 2.494E-02 2.401E-01 0.2050 1.462E-02 2.468E-01 0.2100 4.279E-03 2.534E-01 0.2150 -6.071E-03 2.599E-01 0.2200 -1.641E-02 2.663E-01 0.2250 -2.673E-02 2.726E-01 0.2300 -3.701E-02 2.788E-01 0.2350 -4.724E-02 2.849E-01 0.2400 -5.741E-02 2.909E-01 0.2450 -6.750E-02 2.967E-01 0.2500 -7.751E-02 3.024E-01 0.2550 -8.743E-02 3.080E-01 0.2600 -9.725E-02 3.135E-01 0.2650 -1.070E-01 3.189E-01 0.2700 -1.165E-01 3.241E-01 0.2750 -1.260E-01 3.292E-01 0.2800 -1.353E-01 3.342E-01 0.2850 -1.445E-01 3.390E-01 0.2900 -1.536E-01 3.438E-01 0.2950 -1.625E-01 3.484E-01 0.3000 -1.713E-01 3.529E-01 0.3050 -1.799E-01 3.572E-01 0.3100 -1.883E-01 3.614E-01 0.3150 -1.966E-01 3.655E-01 0.3200 -2.047E-01 3.695E-01 0.3250 -2.126E-01 3.734E-01 0.3300 -2.204E-01 3.771E-01 0.3350 -2.280E-01 3.807E-01 0.3400 -2.354E-01 3.842E-01 0.3450 -2.426E-01 3.875E-01 0.3500 -2.497E-01 3.907E-01 0.3550 -2.566E-01 3.938E-01 0.3600 -2.633E-01 3.968E-01 0.3650 -2.698E-01 3.997E-01 0.3700 -2.761E-01 4.024E-01 0.3750 -2.823E-01 4.051E-01 0.3800 -2.882E-01 4.076E-01 0.3850 -2.940E-01 4.100E-01 0.3900 -2.996E-01 4.122E-01 0.3950 -3.050E-01 4.144E-01 0.4000 -3.103E-01 4.164E-01 0.4050 -3.153E-01 4.184E-01 0.4100 -3.202E-01 4.202E-01 0.4150 -3.249E-01 4.219E-01 0.4200 -3.294E-01 4.235E-01 0.4250 -3.338E-01 4.250E-01 0.4300 -3.379E-01 4.264E-01 0.4350 -3.419E-01 4.276E-01 0.4400 -3.458E-01 4.288E-01 0.4450 -3.494E-01 4.299E-01 0.4500 -3.529E-01 4.308E-01 0.4550 -3.562E-01 4.317E-01 0.4600 -3.593E-01 4.325E-01 0.4650 -3.623E-01 4.331E-01 0.4700 -3.651E-01 4.337E-01 0.4750 -3.677E-01 4.342E-01 0.4800 -3.702E-01 4.346E-01 0.4850 -3.725E-01 4.348E-01 0.4900 -3.747E-01 4.350E-01 0.4950 -3.767E-01 4.351E-01 0.5000 -3.785E-01 4.352E-01 0.5050 -3.802E-01 4.351E-01 0.5100 -3.818E-01 4.349E-01 0.5150 -3.832E-01 4.347E-01 0.5200 -3.844E-01 4.343E-01 0.5250 -3.855E-01 4.339E-01 0.5300 -3.865E-01 4.334E-01 0.5350 -3.873E-01 4.329E-01 0.5400 -3.880E-01 4.322E-01 0.5450 -3.885E-01 4.315E-01 0.5500 -3.890E-01 4.307E-01 0.5550 -3.892E-01 4.298E-01 0.5600 -3.894E-01 4.288E-01 0.5650 -3.894E-01 4.278E-01 0.5700 -3.893E-01 4.267E-01 0.5750 -3.891E-01 4.255E-01 0.5800 -3.887E-01 4.243E-01 0.5850 -3.883E-01 4.229E-01 0.5900 -3.877E-01 4.216E-01 0.5950 -3.870E-01 4.201E-01 0.6000 -3.861E-01 4.186E-01 0.6050 -3.852E-01 4.170E-01 0.6100 -3.842E-01 4.154E-01 0.6150 -3.830E-01 4.137E-01 0.6200 -3.817E-01 4.119E-01 0.6250 -3.804E-01 4.101E-01 0.6300 -3.789E-01 4.082E-01 0.6350 -3.773E-01 4.063E-01 0.6400 -3.757E-01 4.043E-01 0.6450 -3.739E-01 4.023E-01 0.6500 -3.721E-01 4.002E-01 0.6550 -3.701E-01 3.980E-01 0.6600 -3.681E-01 3.958E-01 0.6650 -3.659E-01 3.935E-01 0.6700 -3.637E-01 3.912E-01 0.6750 -3.614E-01 3.889E-01 0.6800 -3.590E-01 3.865E-01 0.6850 -3.565E-01 3.840E-01 0.6900 -3.540E-01 3.815E-01 0.6950 -3.513E-01 3.789E-01 0.7000 -3.486E-01 3.764E-01 0.7050 -3.458E-01 3.737E-01 0.7100 -3.429E-01 3.710E-01 0.7150 -3.400E-01 3.683E-01 0.7200 -3.370E-01 3.655E-01 0.7250 -3.339E-01 3.627E-01 0.7300 -3.307E-01 3.599E-01 0.7350 -3.275E-01 3.570E-01 0.7400 -3.242E-01 3.541E-01 0.7450 -3.209E-01 3.511E-01 0.7500 -3.175E-01 3.481E-01 0.7550 -3.140E-01 3.451E-01 0.7600 -3.105E-01 3.420E-01 0.7650 -3.069E-01 3.389E-01 0.7700 -3.032E-01 3.358E-01 0.7750 -2.995E-01 3.326E-01 0.7800 -2.958E-01 3.294E-01 0.7850 -2.920E-01 3.262E-01 0.7900 -2.881E-01 3.229E-01 0.7950 -2.842E-01 3.196E-01 0.8000 -2.802E-01 3.163E-01 0.8050 -2.762E-01 3.129E-01 0.8100 -2.722E-01 3.096E-01 0.8150 -2.681E-01 3.062E-01 0.8200 -2.639E-01 3.027E-01 0.8250 -2.597E-01 2.992E-01 0.8300 -2.555E-01 2.958E-01 0.8350 -2.513E-01 2.922E-01 0.8400 -2.469E-01 2.887E-01 0.8450 -2.426E-01 2.851E-01 0.8500 -2.382E-01 2.815E-01 0.8550 -2.338E-01 2.779E-01 0.8600 -2.293E-01 2.743E-01 0.8650 -2.248E-01 2.706E-01 0.8700 -2.203E-01 2.670E-01 0.8750 -2.158E-01 2.633E-01 0.8800 -2.112E-01 2.595E-01 0.8850 -2.066E-01 2.558E-01 0.8900 -2.019E-01 2.520E-01 0.8950 -1.973E-01 2.482E-01 0.9000 -1.926E-01 2.445E-01 0.9050 -1.878E-01 2.406E-01 0.9100 -1.831E-01 2.368E-01 0.9150 -1.783E-01 2.329E-01 0.9200 -1.735E-01 2.291E-01 0.9250 -1.687E-01 2.252E-01 0.9300 -1.638E-01 2.213E-01 0.9350 -1.590E-01 2.174E-01 0.9400 -1.541E-01 2.134E-01 0.9450 -1.492E-01 2.095E-01 0.9500 -1.443E-01 2.055E-01 0.9550 -1.393E-01 2.016E-01 0.9600 -1.344E-01 1.976E-01 0.9650 -1.294E-01 1.936E-01 0.9700 -1.244E-01 1.896E-01 0.9750 -1.194E-01 1.855E-01 0.9800 -1.144E-01 1.815E-01 0.9850 -1.093E-01 1.774E-01 0.9900 -1.043E-01 1.734E-01 0.9950 -9.924E-02 1.693E-01 1.0000 -9.418E-02 1.652E-01 1.0050 -8.910E-02 1.611E-01 1.0100 -8.401E-02 1.570E-01 1.0150 -7.891E-02 1.529E-01 1.0200 -7.381E-02 1.488E-01 1.0250 -6.870E-02 1.447E-01 1.0300 -6.357E-02 1.405E-01 1.0350 -5.845E-02 1.364E-01 1.0400 -5.331E-02 1.322E-01 1.0450 -4.818E-02 1.280E-01 1.0500 -4.303E-02 1.239E-01 1.0550 -3.788E-02 1.197E-01 1.0600 -3.273E-02 1.155E-01 1.0650 -2.758E-02 1.113E-01 1.0700 -2.242E-02 1.071E-01 1.0750 -1.726E-02 1.029E-01 1.0800 -1.210E-02 9.871E-02 1.0850 -6.932E-03 9.450E-02 1.0900 -1.768E-03 9.028E-02 1.0950 3.396E-03 8.605E-02 1.1000 8.560E-03 8.183E-02 1.1050 1.372E-02 7.759E-02 1.1100 1.888E-02 7.336E-02 1.1150 2.404E-02 6.911E-02 1.1200 2.920E-02 6.487E-02 1.1250 3.436E-02 6.062E-02 1.1300 3.951E-02 5.637E-02 1.1350 4.466E-02 5.212E-02 1.1400 4.980E-02 4.786E-02 1.1450 5.494E-02 4.360E-02 1.1500 6.008E-02 3.934E-02 1.1550 6.521E-02 3.508E-02 1.1600 7.033E-02 3.082E-02 1.1650 7.545E-02 2.655E-02 1.1700 8.056E-02 2.228E-02 1.1750 8.567E-02 1.801E-02 1.1800 9.077E-02 1.375E-02 1.1850 9.586E-02 9.476E-03 1.1900 1.009E-01 5.206E-03 1.1950 1.060E-01 9.359E-04 1.2000 1.111E-01 -3.334E-03 1.2050 1.161E-01 -7.605E-03 1.2100 1.212E-01 -1.187E-02 1.2150 1.262E-01 -1.614E-02 1.2200 1.313E-01 -2.041E-02 1.2250 1.363E-01 -2.468E-02 1.2300 1.413E-01 -2.895E-02 1.2350 1.463E-01 -3.321E-02 1.2400 1.513E-01 -3.748E-02 1.2450 1.562E-01 -4.174E-02 1.2500 1.612E-01 -4.600E-02 1.2550 1.661E-01 -5.026E-02 1.2600 1.711E-01 -5.451E-02 1.2650 1.760E-01 -5.877E-02 1.2700 1.809E-01 -6.302E-02 1.2750 1.858E-01 -6.727E-02 1.2800 1.907E-01 -7.151E-02 1.2850 1.956E-01 -7.576E-02 1.2900 2.004E-01 -8.000E-02 1.2950 2.053E-01 -8.423E-02 1.3000 2.101E-01 -8.847E-02 1.3050 2.149E-01 -9.270E-02 1.3100 2.197E-01 -9.692E-02 1.3150 2.245E-01 -1.011E-01 1.3200 2.293E-01 -1.054E-01 1.3250 2.340E-01 -1.096E-01 1.3300 2.388E-01 -1.138E-01 1.3350 2.435E-01 -1.180E-01 1.3400 2.482E-01 -1.222E-01 1.3450 2.529E-01 -1.264E-01 1.3500 2.575E-01 -1.306E-01 1.3550 2.622E-01 -1.348E-01 1.3600 2.668E-01 -1.389E-01 1.3650 2.715E-01 -1.431E-01 1.3700 2.761E-01 -1.473E-01 1.3750 2.806E-01 -1.515E-01 1.3800 2.852E-01 -1.556E-01 1.3850 2.898E-01 -1.598E-01 1.3900 2.943E-01 -1.639E-01 1.3950 2.988E-01 -1.681E-01 1.4000 3.033E-01 -1.722E-01 1.4050 3.078E-01 -1.763E-01 1.4100 3.122E-01 -1.804E-01 1.4150 3.166E-01 -1.846E-01 1.4200 3.211E-01 -1.887E-01 1.4250 3.255E-01 -1.928E-01 1.4300 3.298E-01 -1.969E-01 1.4350 3.342E-01 -2.009E-01 1.4400 3.385E-01 -2.050E-01 1.4450 3.429E-01 -2.091E-01 1.4500 3.471E-01 -2.132E-01 1.4550 3.514E-01 -2.172E-01 1.4600 3.557E-01 -2.213E-01 1.4650 3.599E-01 -2.253E-01 1.4700 3.641E-01 -2.294E-01 1.4750 3.683E-01 -2.334E-01 1.4800 3.725E-01 -2.374E-01 1.4850 3.767E-01 -2.414E-01 1.4900 3.808E-01 -2.454E-01 1.4950 3.849E-01 -2.494E-01 1.5000 3.890E-01 -2.534E-01 1.5050 3.930E-01 -2.574E-01 1.5100 3.971E-01 -2.614E-01 1.5150 4.011E-01 -2.653E-01 1.5200 4.051E-01 -2.693E-01 1.5250 4.091E-01 -2.732E-01 1.5300 4.130E-01 -2.772E-01 1.5350 4.170E-01 -2.811E-01 1.5400 4.209E-01 -2.850E-01 1.5450 4.248E-01 -2.889E-01 1.5500 4.286E-01 -2.928E-01 1.5550 4.325E-01 -2.967E-01 1.5600 4.363E-01 -3.006E-01 1.5650 4.401E-01 -3.044E-01 1.5700 4.439E-01 -3.083E-01 1.5750 4.476E-01 -3.121E-01 1.5800 4.514E-01 -3.160E-01 1.5850 4.551E-01 -3.198E-01 1.5900 4.587E-01 -3.236E-01 1.5950 4.624E-01 -3.274E-01 1.6000 4.660E-01 -3.312E-01 1.6050 4.696E-01 -3.350E-01 1.6100 4.732E-01 -3.388E-01 1.6150 4.768E-01 -3.426E-01 1.6200 4.803E-01 -3.463E-01 1.6250 4.839E-01 -3.501E-01 1.6300 4.873E-01 -3.538E-01 1.6350 4.908E-01 -3.576E-01 1.6400 4.943E-01 -3.613E-01 1.6450 4.977E-01 -3.650E-01 1.6500 5.011E-01 -3.687E-01 1.6550 5.044E-01 -3.724E-01 1.6600 5.078E-01 -3.760E-01 1.6650 5.111E-01 -3.797E-01 1.6700 5.144E-01 -3.833E-01 1.6750 5.177E-01 -3.870E-01 1.6800 5.209E-01 -3.906E-01 1.6850 5.242E-01 -3.942E-01 1.6900 5.274E-01 -3.978E-01 1.6950 5.305E-01 -4.014E-01 1.7000 5.337E-01 -4.050E-01 1.7050 5.368E-01 -4.085E-01 1.7100 5.399E-01 -4.121E-01 1.7150 5.430E-01 -4.156E-01 1.7200 5.460E-01 -4.192E-01 1.7250 5.490E-01 -4.227E-01 1.7300 5.520E-01 -4.262E-01 1.7350 5.550E-01 -4.297E-01 1.7400 5.579E-01 -4.331E-01 1.7450 5.608E-01 -4.366E-01 1.7500 5.637E-01 -4.400E-01 1.7550 5.666E-01 -4.435E-01 1.7600 5.694E-01 -4.469E-01 1.7650 5.722E-01 -4.503E-01 1.7700 5.750E-01 -4.537E-01 1.7750 5.778E-01 -4.571E-01 1.7800 5.805E-01 -4.604E-01 1.7850 5.832E-01 -4.638E-01 1.7900 5.859E-01 -4.671E-01 1.7950 5.885E-01 -4.705E-01 1.8000 5.911E-01 -4.738E-01 1.8050 5.937E-01 -4.771E-01 1.8100 5.963E-01 -4.803E-01 1.8150 5.988E-01 -4.836E-01 1.8200 6.013E-01 -4.868E-01 1.8250 6.038E-01 -4.901E-01 1.8300 6.063E-01 -4.933E-01 1.8350 6.087E-01 -4.965E-01 1.8400 6.111E-01 -4.997E-01 1.8450 6.135E-01 -5.029E-01 1.8500 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