# ------------------------------------------------------------- # 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 # # Plotting of radial bound states [ u(r) = r R(r) ] on nonuniform grids # r(a.u.) 1s 2s 2p 8.863E-05 5.425E-03 1.311E-03 2.418E-07 2.972E-04 1.815E-02 4.387E-03 2.715E-06 6.250E-04 3.805E-02 9.197E-03 1.199E-05 1.072E-03 6.499E-02 1.571E-02 3.522E-05 1.639E-03 9.879E-02 2.388E-02 8.209E-05 2.326E-03 1.392E-01 3.365E-02 1.647E-04 3.134E-03 1.860E-01 4.496E-02 2.977E-04 4.061E-03 2.389E-01 5.773E-02 4.978E-04 5.110E-03 2.975E-01 7.188E-02 7.840E-04 6.281E-03 3.613E-01 8.730E-02 1.177E-03 7.574E-03 4.301E-01 1.039E-01 1.701E-03 8.989E-03 5.033E-01 1.216E-01 2.379E-03 1.053E-02 5.805E-01 1.402E-01 3.239E-03 1.219E-02 6.611E-01 1.596E-01 4.307E-03 1.398E-02 7.447E-01 1.796E-01 5.613E-03 1.589E-02 8.306E-01 2.002E-01 7.187E-03 1.793E-02 9.183E-01 2.212E-01 9.059E-03 2.010E-02 1.007E+00 2.424E-01 1.126E-02 2.240E-02 1.097E+00 2.637E-01 1.382E-02 2.483E-02 1.187E+00 2.849E-01 1.678E-02 2.738E-02 1.276E+00 3.059E-01 2.016E-02 3.007E-02 1.364E+00 3.265E-01 2.400E-02 3.290E-02 1.451E+00 3.465E-01 2.833E-02 3.586E-02 1.536E+00 3.659E-01 3.317E-02 3.895E-02 1.618E+00 3.843E-01 3.856E-02 4.219E-02 1.697E+00 4.017E-01 4.452E-02 4.556E-02 1.772E+00 4.180E-01 5.109E-02 4.908E-02 1.843E+00 4.329E-01 5.828E-02 5.273E-02 1.910E+00 4.464E-01 6.612E-02 5.654E-02 1.972E+00 4.583E-01 7.463E-02 6.049E-02 2.029E+00 4.685E-01 8.382E-02 6.459E-02 2.081E+00 4.768E-01 9.372E-02 6.883E-02 2.126E+00 4.833E-01 1.043E-01 7.324E-02 2.166E+00 4.876E-01 1.157E-01 7.780E-02 2.200E+00 4.899E-01 1.278E-01 8.251E-02 2.228E+00 4.899E-01 1.406E-01 8.739E-02 2.249E+00 4.877E-01 1.542E-01 9.243E-02 2.264E+00 4.831E-01 1.685E-01 9.764E-02 2.272E+00 4.762E-01 1.835E-01 1.030E-01 2.275E+00 4.668E-01 1.993E-01 1.086E-01 2.270E+00 4.550E-01 2.157E-01 1.143E-01 2.260E+00 4.408E-01 2.329E-01 1.202E-01 2.244E+00 4.240E-01 2.508E-01 1.263E-01 2.222E+00 4.049E-01 2.693E-01 1.325E-01 2.195E+00 3.833E-01 2.885E-01 1.390E-01 2.162E+00 3.594E-01 3.082E-01 1.456E-01 2.124E+00 3.332E-01 3.285E-01 1.524E-01 2.081E+00 3.047E-01 3.494E-01 1.595E-01 2.034E+00 2.740E-01 3.708E-01 1.667E-01 1.983E+00 2.412E-01 3.926E-01 1.742E-01 1.928E+00 2.064E-01 4.148E-01 1.818E-01 1.870E+00 1.697E-01 4.373E-01 1.897E-01 1.809E+00 1.313E-01 4.602E-01 1.978E-01 1.746E+00 9.118E-02 4.833E-01 2.061E-01 1.680E+00 4.957E-02 5.067E-01 2.147E-01 1.612E+00 6.601E-03 5.301E-01 2.235E-01 1.544E+00 -3.759E-02 5.537E-01 2.325E-01 1.474E+00 -8.283E-02 5.773E-01 2.418E-01 1.403E+00 -1.290E-01 6.008E-01 2.513E-01 1.333E+00 -1.758E-01 6.242E-01 2.611E-01 1.262E+00 -2.232E-01 6.475E-01 2.711E-01 1.192E+00 -2.710E-01 6.705E-01 2.815E-01 1.123E+00 -3.190E-01 6.932E-01 2.921E-01 1.054E+00 -3.670E-01 7.156E-01 3.030E-01 9.875E-01 -4.148E-01 7.375E-01 3.142E-01 9.221E-01 -4.622E-01 7.589E-01 3.256E-01 8.585E-01 -5.092E-01 7.797E-01 3.374E-01 7.969E-01 -5.554E-01 7.999E-01 3.495E-01 7.375E-01 -6.006E-01 8.194E-01 3.620E-01 6.803E-01 -6.449E-01 8.382E-01 3.748E-01 6.257E-01 -6.878E-01 8.561E-01 3.879E-01 5.735E-01 -7.294E-01 8.731E-01 4.013E-01 5.240E-01 -7.694E-01 8.891E-01 4.152E-01 4.772E-01 -8.077E-01 9.041E-01 4.294E-01 4.330E-01 -8.440E-01 9.181E-01 4.440E-01 3.916E-01 -8.784E-01 9.310E-01 4.590E-01 3.529E-01 -9.107E-01 9.426E-01 4.744E-01 3.168E-01 -9.406E-01 9.531E-01 4.902E-01 2.834E-01 -9.682E-01 9.624E-01 5.064E-01 2.525E-01 -9.934E-01 9.703E-01 5.231E-01 2.241E-01 -1.016E+00 9.769E-01 5.403E-01 1.981E-01 -1.036E+00 9.822E-01 5.579E-01 1.744E-01 -1.053E+00 9.862E-01 5.760E-01 1.528E-01 -1.068E+00 9.887E-01 5.946E-01 1.334E-01 -1.080E+00 9.899E-01 6.137E-01 1.159E-01 -1.089E+00 9.897E-01 6.334E-01 1.002E-01 -1.095E+00 9.881E-01 6.536E-01 8.625E-02 -1.099E+00 9.851E-01 6.744E-01 7.387E-02 -1.100E+00 9.807E-01 6.958E-01 6.296E-02 -1.098E+00 9.749E-01 7.178E-01 5.338E-02 -1.093E+00 9.679E-01 7.404E-01 4.502E-02 -1.086E+00 9.595E-01 7.637E-01 3.776E-02 -1.076E+00 9.498E-01 7.876E-01 3.149E-02 -1.064E+00 9.389E-01 8.123E-01 2.611E-02 -1.050E+00 9.267E-01 8.377E-01 2.152E-02 -1.033E+00 9.134E-01 8.638E-01 1.762E-02 -1.014E+00 8.990E-01 8.907E-01 1.434E-02 -9.937E-01 8.835E-01 9.184E-01 1.159E-02 -9.711E-01 8.670E-01 9.469E-01 9.308E-03 -9.467E-01 8.495E-01 9.764E-01 7.420E-03 -9.207E-01 8.311E-01 1.007E+00 5.872E-03 -8.934E-01 8.118E-01 1.038E+00 4.611E-03 -8.647E-01 7.918E-01 1.070E+00 3.593E-03 -8.349E-01 7.711E-01 1.103E+00 2.776E-03 -8.041E-01 7.497E-01 1.138E+00 2.127E-03 -7.725E-01 7.278E-01 1.173E+00 1.616E-03 -7.403E-01 7.053E-01 1.209E+00 1.216E-03 -7.076E-01 6.825E-01 1.247E+00 9.066E-04 -6.745E-01 6.592E-01 1.286E+00 6.692E-04 -6.412E-01 6.357E-01 1.326E+00 4.889E-04 -6.079E-01 6.120E-01 1.368E+00 3.534E-04 -5.748E-01 5.881E-01 1.410E+00 2.526E-04 -5.419E-01 5.642E-01 1.455E+00 1.785E-04 -5.094E-01 5.403E-01 1.500E+00 1.246E-04 -4.774E-01 5.165E-01 1.548E+00 8.591E-05 -4.461E-01 4.928E-01 1.597E+00 5.846E-05 -4.156E-01 4.695E-01 1.648E+00 3.924E-05 -3.861E-01 4.464E-01 1.700E+00 2.597E-05 -3.575E-01 4.237E-01 1.754E+00 1.693E-05 -3.299E-01 4.014E-01 1.811E+00 1.087E-05 -3.035E-01 3.796E-01 1.869E+00 6.868E-06 -2.782E-01 3.582E-01 1.930E+00 4.266E-06 -2.540E-01 3.373E-01 1.992E+00 2.603E-06 -2.311E-01 3.169E-01 2.057E+00 1.559E-06 -2.093E-01 2.969E-01 2.125E+00 9.158E-07 -1.889E-01 2.775E-01 2.195E+00 5.270E-07 -1.696E-01 2.587E-01 2.268E+00 2.968E-07 -1.516E-01 2.405E-01 2.344E+00 1.635E-07 -1.348E-01 2.229E-01 2.422E+00 8.792E-08 -1.193E-01 2.059E-01 2.504E+00 4.612E-08 -1.050E-01 1.895E-01 2.589E+00 2.357E-08 -9.188E-02 1.739E-01 2.678E+00 1.172E-08 -7.992E-02 1.589E-01 2.770E+00 5.658E-09 -6.906E-02 1.446E-01 2.866E+00 2.650E-09 -5.929E-02 1.311E-01 2.966E+00 1.202E-09 -5.053E-02 1.183E-01 3.071E+00 5.267E-10 -4.275E-02 1.062E-01 3.180E+00 2.228E-10 -3.589E-02 9.489E-02 3.293E+00 9.064E-11 -2.987E-02 8.433E-02 3.412E+00 3.551E-11 -2.465E-02 7.452E-02 3.536E+00 1.325E-11 -2.015E-02 6.545E-02 3.666E+00 4.790E-12 -1.631E-02 5.713E-02 3.802E+00 1.609E-12 -1.306E-02 4.952E-02 3.944E+00 5.432E-13 -1.035E-02 4.262E-02 4.093E+00 1.203E-13 -8.100E-03 3.640E-02 4.249E+00 7.351E-14 -6.262E-03 3.083E-02 4.413E+00 8.940E-15 -4.777E-03 2.589E-02 4.585E+00 5.780E-14 -3.594E-03 2.154E-02 4.765E+00 -1.518E-14 -2.663E-03 1.774E-02 4.954E+00 -5.987E-15 -1.942E-03 1.446E-02 5.154E+00 -5.367E-14 -1.392E-03 1.166E-02 5.363E+00 9.287E-16 -9.799E-04 9.282E-03 5.584E+00 -4.044E-14 -6.766E-04 7.297E-03 5.816E+00 3.315E-14 -4.575E-04 5.659E-03 6.061E+00 -7.127E-14 -3.026E-04 4.324E-03 6.320E+00 -5.569E-15 -1.955E-04 3.252E-03 6.593E+00 4.428E-14 -1.231E-04 2.405E-03 6.881E+00 8.267E-14 -7.548E-05 1.747E-03 7.186E+00 -4.782E-14 -4.494E-05 1.244E-03 7.508E+00 6.502E-16 -2.593E-05 8.681E-04 7.850E+00 2.004E-14 -1.447E-05 5.922E-04 8.212E+00 4.711E-15 -7.794E-06 3.944E-04 8.595E+00 1.084E-13 -4.038E-06 2.559E-04 9.002E+00 7.558E-14 -2.007E-06 1.615E-04 9.435E+00 -3.296E-15 -9.539E-07 9.893E-05 9.895E+00 2.769E-14 -4.325E-07 5.867E-05 1.038E+01 -3.238E-14 -1.859E-07 3.361E-05 1.090E+01 -4.001E-14 -7.590E-08 1.855E-05 1.146E+01 -1.483E-13 -2.893E-08 9.833E-06 1.205E+01 -6.951E-14 -1.058E-08 4.992E-06 1.268E+01 6.539E-14 -3.391E-09 2.419E-06 1.335E+01 9.422E-14 -1.210E-09 1.115E-06 1.406E+01 1.375E-13 -2.039E-10 4.868E-07 1.483E+01 9.385E-14 -1.887E-10 2.009E-07 1.564E+01 -2.918E-14 8.136E-11 7.768E-08 1.651E+01 -5.435E-14 -1.010E-10 2.836E-08 1.744E+01 6.070E-14 9.072E-11 9.423E-09 1.843E+01 -5.115E-14 -8.579E-11 3.113E-09 1.949E+01 6.624E-14 8.157E-11 7.570E-10 2.062E+01 5.662E-14 -7.540E-11 3.398E-10 2.181E+01 -6.190E-14 7.115E-11 -4.232E-11 2.309E+01 1.257E-13 -6.558E-11 1.092E-10 2.444E+01 -2.698E-13 5.926E-11 -8.809E-11 2.586E+01 -1.169E-13 -5.561E-11 8.253E-11 2.737E+01 1.523E-13 5.250E-11 -8.064E-11 2.895E+01 2.193E-13 -4.692E-11 7.284E-11 3.059E+01 2.435E-15 4.210E-11 -6.478E-11 3.230E+01 -2.883E-13 -3.760E-11 6.248E-11 3.407E+01 -1.259E-13 3.397E-11 -5.326E-11 3.587E+01 -1.871E-13 -3.098E-11 5.235E-11 3.769E+01 -6.048E-13 2.711E-11 -4.559E-11 3.950E+01 -4.724E-14 -2.490E-11 4.229E-11 4.128E+01 -2.676E-13 2.272E-11 -3.546E-11 4.299E+01 -2.925E-16 -2.105E-11 3.419E-11 4.460E+01 3.474E-14 1.899E-11 -2.629E-11 4.607E+01 1.250E-13 -1.633E-11 2.492E-11 4.736E+01 1.617E-13 1.357E-11 -1.975E-11 4.843E+01 -8.329E-14 -1.084E-11 1.528E-11 4.924E+01 -2.425E-14 7.478E-12 -8.237E-12 4.977E+01 -4.425E-16 -3.579E-12 4.104E-12 # # Current date/time : 17-May-2016 15:46:11 # elapsed real time : 0.72 seconds on cfel-t-son # Job time(CPU_time) : 0.71 seconds on cfel-t-son