natalie@/users/faculty/phy/natalie/www-home/s04phy345/results/As: >>>/users/faculty/phy/natalie/www-home/s04phy345/program/graphatom enter atomic symbol and atomic number >>>As 33 exchange-correlation type -- LDA-PW(default) or GGA-PBE >>>LDA-PW Calculation for atomic number = 33 enter maximum principal quantum numbers for s,p,d,f,g >>>4 4 3 0 0 0 0 4 4 3 0 0 8 orbitals will be calculated Below are list the default occupations n l occupancy 1 0 2.0000000E+00 2 0 2.0000000E+00 3 0 2.0000000E+00 4 0 2.0000000E+00 2 1 6.0000000E+00 3 1 6.0000000E+00 4 1 6.0000000E+00 3 2 1.0000000E+01 enter np l occ for all occupations for all revisions enter 0 0 0. to end >>>4 1 3 >>>0 0 0 Corrected occupations are: n l occupancy 1 0 2.0000000E+00 2 0 2.0000000E+00 3 0 2.0000000E+00 4 0 2.0000000E+00 2 1 6.0000000E+00 3 1 6.0000000E+00 4 1 3.0000000E+00 3 2 1.0000000E+01 nuclear charge = 33 electronic charge = 33.0000000000000000 net charge = 0.000000000000000000E+00 n range h = 20000 50.0000000000000000 0.250000000000000005E-02 1 1 0 2.00000000000000000 -1024.00000000000000 2 2 0 2.00000000000000000 -225.000000000000000 3 3 0 2.00000000000000000 -87.1111111111111285 4 4 0 2.00000000000000000 -42.2500000000000000 5 2 1 6.00000000000000000 -121.000000000000000 6 3 1 6.00000000000000000 -28.4444444444444429 7 4 1 3.00000000000000000 -8.26562500000000000 8 3 2 10.0000000000000000 -2.77777777777777812 qcal electrons = 33.0000243406421205 33.0000000000000000 Perdew-Wang correlation Density convergence parameter set to at least 0.100000000000000008E-04 in potential 33 33.0000000000000000 20000 0.250000000000000005E-02 1.58856714514576147 5.42102801695862979 ecoul = 1359.86634011911929 etxc,eexc = 41.1134229601907322 -126.971427549812176 v0, v0p = 222.815076569155281 1177.18005269456012 z , l = 33 0 nodes at e=0 5 z , l = 33 1 nodes at e=0 4 z , l = 33 2 nodes at e=0 2 results for loop = 1 n l occupancy energy 1 0 2.0000000E+00 -8.8871371E+02 2 0 2.0000000E+00 -1.3595677E+02 ---------etc----------------- Total energies One-electron contribution: -2595.33314170223412 Coulomb contribution : 1921.41335824887233 Exch-correl contribution : 51.6937871917194940 Total : -4465.05271275938685 dfatom converged in 22 iterations for nz = 33 delta(density) = 0.148349567783047616E-05 results for loop = 22 n l occupancy energy 1 0 2.0000000E+00 -8.4667665E+02 2 0 2.0000000E+00 -1.0618631E+02 3 0 2.0000000E+00 -1.3461186E+01 4 0 2.0000000E+00 -1.0472510E+00 2 1 6.0000000E+00 -9.5055793E+01 3 1 6.0000000E+00 -9.7031087E+00 4 1 3.0000000E+00 -3.9499963E-01 3 2 1.0000000E+01 -3.0851946E+00 Total energies One-electron contribution: -2595.33314170223412 Coulomb contribution : 1921.41335824887233 Exch-correl contribution : 51.6937871917194940 Total : -4465.05271275938685