# ------------------------------------------------------------- # 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 potential and density # r(a.u.) v_eff v_ext v_J v_xc rho 8.8634E-05 -1.1280E+05 -1.1282E+05 3.1707E+01 -1.2670E+01 6.3103E+02 2.9717E-04 -3.3632E+04 -3.3651E+04 3.1707E+01 -1.2652E+01 6.2841E+02 6.2504E-04 -1.5980E+04 -1.5999E+04 3.1706E+01 -1.2624E+01 6.2430E+02 1.0724E-03 -9.3059E+03 -9.3251E+03 3.1705E+01 -1.2587E+01 6.1874E+02 1.6394E-03 -6.0807E+03 -6.0998E+03 3.1703E+01 -1.2539E+01 6.1176E+02 2.3263E-03 -4.2794E+03 -4.2986E+03 3.1700E+01 -1.2482E+01 6.0342E+02 3.1336E-03 -3.1720E+03 -3.1913E+03 3.1694E+01 -1.2415E+01 5.9375E+02 4.0614E-03 -2.4428E+03 -2.4622E+03 3.1686E+01 -1.2339E+01 5.8284E+02 5.1104E-03 -1.9374E+03 -1.9568E+03 3.1675E+01 -1.2253E+01 5.7074E+02 6.2809E-03 -1.5726E+03 -1.5921E+03 3.1658E+01 -1.2157E+01 5.5753E+02 7.5736E-03 -1.3008E+03 -1.3204E+03 3.1637E+01 -1.2053E+01 5.4331E+02 8.9890E-03 -1.0928E+03 -1.1125E+03 3.1610E+01 -1.1940E+01 5.2815E+02 1.0528E-02 -9.3010E+02 -9.4986E+02 3.1576E+01 -1.1818E+01 5.1215E+02 1.2191E-02 -8.0044E+02 -8.2028E+02 3.1534E+01 -1.1688E+01 4.9540E+02 1.3979E-02 -6.9543E+02 -7.1536E+02 3.1483E+01 -1.1549E+01 4.7801E+02 1.5893E-02 -6.0920E+02 -6.2922E+02 3.1423E+01 -1.1403E+01 4.6008E+02 1.7933E-02 -5.3752E+02 -5.5762E+02 3.1352E+01 -1.1249E+01 4.4170E+02 2.0102E-02 -4.7729E+02 -4.9747E+02 3.1269E+01 -1.1088E+01 4.2298E+02 2.2399E-02 -4.2620E+02 -4.4645E+02 3.1175E+01 -1.0920E+01 4.0402E+02 2.4826E-02 -3.8248E+02 -4.0281E+02 3.1069E+01 -1.0745E+01 3.8492E+02 2.7384E-02 -3.4479E+02 -3.6518E+02 3.0949E+01 -1.0564E+01 3.6577E+02 3.0074E-02 -3.1207E+02 -3.3251E+02 3.0815E+01 -1.0377E+01 3.4667E+02 3.2898E-02 -2.8348E+02 -3.0397E+02 3.0667E+01 -1.0184E+01 3.2771E+02 3.5858E-02 -2.5836E+02 -2.7888E+02 3.0505E+01 -9.9857E+00 3.0896E+02 3.8953E-02 -2.3617E+02 -2.5672E+02 3.0328E+01 -9.7828E+00 2.9050E+02 4.2187E-02 -2.1648E+02 -2.3704E+02 3.0136E+01 -9.5755E+00 2.7242E+02 4.5560E-02 -1.9892E+02 -2.1949E+02 2.9930E+01 -9.3640E+00 2.5477E+02 4.9075E-02 -1.8321E+02 -2.0377E+02 2.9709E+01 -9.1489E+00 2.3761E+02 5.2733E-02 -1.6909E+02 -1.8963E+02 2.9475E+01 -8.9305E+00 2.2100E+02 5.6536E-02 -1.5636E+02 -1.7688E+02 2.9226E+01 -8.7093E+00 2.0498E+02 6.0486E-02 -1.4485E+02 -1.6533E+02 2.8964E+01 -8.4857E+00 1.8959E+02 6.4585E-02 -1.3441E+02 -1.5483E+02 2.8689E+01 -8.2600E+00 1.7486E+02 6.8835E-02 -1.2491E+02 -1.4528E+02 2.8402E+01 -8.0328E+00 1.6082E+02 7.3238E-02 -1.1624E+02 -1.3654E+02 2.8104E+01 -7.8044E+00 1.4749E+02 7.7797E-02 -1.0832E+02 -1.2854E+02 2.7795E+01 -7.5753E+00 1.3488E+02 8.2514E-02 -1.0106E+02 -1.2119E+02 2.7476E+01 -7.3460E+00 1.2300E+02 8.7391E-02 -9.4397E+01 -1.1443E+02 2.7149E+01 -7.1167E+00 1.1184E+02 9.2431E-02 -8.8264E+01 -1.0819E+02 2.6813E+01 -6.8881E+00 1.0140E+02 9.7637E-02 -8.2610E+01 -1.0242E+02 2.6471E+01 -6.6604E+00 9.1677E+01 1.0301E-01 -7.7388E+01 -9.7077E+01 2.6123E+01 -6.4342E+00 8.2649E+01 1.0856E-01 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-2.3583E-09 4.0697E-27 # # Current date/time : 17-May-2016 15:47:11 # elapsed real time : 0.72 seconds on cfel-t-son # Job time(CPU_time) : 0.71 seconds on cfel-t-son