# ------------------------------------------------------------- # 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 # # SCF procedure: # max iteration = 100 # convergence for energy = 1.0E-07 # convergence for density = 1.0E-06 # mixing ratio = 0.50 of new potentials # # Grid for the spherical coordinate: # N = 200 # L parameter = 1.0 # Rmax(a.u.) = 50.0 # lmax = 1 # # iter E(orb) E(exch) E(corr) E(Coul) E(J)* E(total) diff. # 1 -200.0000 -24.1253 0.0000 -73.0270 105.1941 -297.1523103 2.97E+02 # 2 -51.4126 -9.5740 0.0000 -12.7211 25.4865 -73.7077669 -2.23E+02 # 3 -83.8160 -17.6603 0.0000 -48.6375 72.1845 -150.1137767 7.64E+01 # 4 -75.3276 -17.0557 0.0000 -46.1066 68.8475 -138.4898866 -1.16E+01 # 5 -72.6540 -16.9637 0.0000 -45.6775 68.2958 -135.2952223 -3.19E+00 # 6 -71.5759 -16.9592 0.0000 -45.6317 68.2439 -134.1667541 -1.13E+00 # 7 -71.0609 -16.9582 0.0000 -45.6146 68.2255 -133.6337292 -5.33E-01 # 8 -70.8117 -16.9584 0.0000 -45.6096 68.2207 -133.3796157 -2.54E-01 # 9 -70.6891 -16.9585 0.0000 -45.6076 68.2189 -133.2551745 -1.24E-01 # 10 -70.6285 -16.9586 0.0000 -45.6068 68.2182 -133.1938559 -6.13E-02 # 11 -70.5984 -16.9586 0.0000 -45.6064 68.2179 -133.1634977 -3.04E-02 # 12 -70.5835 -16.9586 0.0000 -45.6063 68.2178 -133.1484482 -1.50E-02 # 13 -70.5762 -16.9586 0.0000 -45.6062 68.2177 -133.1409821 -7.47E-03 # 14 -70.5725 -16.9586 0.0000 -45.6062 68.2177 -133.1372774 -3.70E-03 # 15 -70.5707 -16.9586 0.0000 -45.6062 68.2177 -133.1354391 -1.84E-03 # 16 -70.5698 -16.9586 0.0000 -45.6061 68.2176 -133.1345268 -9.12E-04 # 17 -70.5693 -16.9586 0.0000 -45.6061 68.2176 -133.1340741 -4.53E-04 # 18 -70.5691 -16.9586 0.0000 -45.6061 68.2176 -133.1338495 -2.25E-04 # 19 -70.5690 -16.9586 0.0000 -45.6061 68.2176 -133.1337380 -1.11E-04 # 20 -70.5689 -16.9586 0.0000 -45.6061 68.2176 -133.1336827 -5.53E-05 # 21 -70.5689 -16.9586 0.0000 -45.6061 68.2176 -133.1336552 -2.75E-05 # 22 -70.5689 -16.9586 0.0000 -45.6061 68.2176 -133.1336416 -1.36E-05 # 23 -70.5689 -16.9586 0.0000 -45.6061 68.2176 -133.1336349 -6.76E-06 # 24 -70.5689 -16.9586 0.0000 -45.6061 68.2176 -133.1336315 -3.36E-06 # 25 -70.5689 -16.9586 0.0000 -45.6061 68.2176 -133.1336298 -1.67E-06 # 26 -70.5689 -16.9586 0.0000 -45.6061 68.2176 -133.1336290 -8.28E-07 # 27 -70.5689 -16.9586 0.0000 -45.6061 68.2176 -133.1336286 -4.11E-07 # 28 -70.5689 -16.9586 0.0000 -45.6061 68.2176 -133.1336284 -2.04E-07 # 29 -70.5689 -16.9586 0.0000 -45.6061 68.2176 -133.1336283 -1.01E-07 # 30 -70.5689 -16.9586 0.0000 -45.6061 68.2176 -133.1336282 -5.05E-08 # ------------------------------------------------------------------------------ # -70.5689 -16.9586 0.0000 -45.6061 68.2176 -133.1336282 converged # # SCF converged after 30 iterations # energy convergence = -5.046E-08 # density convergence = 1.636E-09 # # Energies: # - zeroth-order energy (a.u.): # SUM of E_orb = -70.56886403 [ -1920.28 eV ] # # - first-order energy (a.u.): # Kinetic E = 132.67368929 # Nuc-Elec pot E = -317.06633302 One-Elec E = -184.39264373 # # Hartree E = 68.21763856 # Exchange E = -16.95862306 # Correlation E = 0.00000000 Two-Elec E = 51.25901550 # --------------------------------- # Total Energy = -133.13362823 [ -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 -31.49465447 -857.01 1273.91 # 2s 2 -1.58368572 -43.09 150.14 # 2p 6 -0.73536394 -20.01 127.37 # # 1s 2s 2p # |SCF| -857.01 -43.09 -20.01 # # Current date/time : 17-May-2016 15:52:39 # elapsed real time : 0.93 seconds on cfel-t-son # Job time(CPU_time) : 0.93 seconds on cfel-t-son