Program LD1 v.4.0 starts ... Today is 7May2008 at 10:47:12 Parallel version (MPI) Number of processors in use: 1 --------------------------- All-electron run ---------------------------- W dirac relativistic calculation atomic number is 74.00 dft =SL1-NOC lsd =0 sic =0 latt =1 beta=0.20 tr2=1.0E-14 mesh =2115 r(mesh) = 100.27685 xmin = -8.00 dx = 0.00800 1 Ry = 13.60569193 eV, c = 137.03599966 n l j nl e(Ry) e(Ha) e(eV) Spin orbit split results 1 0 0.5 1S 1( 2.00) -5124.0806 -2562.0403 -69716.6626 2 0 0.5 2S 1( 2.00) -887.9300 -443.9650 -12080.9023 2 1 0.5 2P 1( 2.00) -850.6370 -425.3185 -11573.5051 2 1 1.5 2P 1( 4.00) -750.0544 -375.0272 -10205.0091 3 0 0.5 3S 1( 2.00) -205.6152 -102.8076 -2797.5375 3 1 0.5 3P 1( 2.00) -188.7472 -94.3736 -2568.0356 3 1 1.5 3P 1( 4.00) -166.8906 -83.4453 -2270.6618 4 0 0.5 4S 1( 2.00) -42.9763 -21.4881 -584.7217 4 1 0.5 4P 1( 2.00) -35.8969 -17.9485 -488.4026 4 1 1.5 4P 1( 4.00) -30.8038 -15.4019 -419.1077 3 2 1.5 3D 1( 4.00) -138.2137 -69.1068 -1880.4925 3 2 2.5 3D 1( 6.00) -133.4271 -66.7136 -1815.3685 5 0 0.5 5S 1( 2.00) -6.2300 -3.1150 -84.7634 5 1 0.5 5P 1( 2.00) -4.0880 -2.0440 -55.6196 5 1 1.5 5P 1( 4.00) -3.3233 -1.6616 -45.2154 4 2 1.5 4D 1( 4.00) -19.0749 -9.5375 -259.5274 4 2 2.5 4D 1( 6.00) -18.1260 -9.0630 -246.6165 4 3 2.5 4F 1( 6.00) -3.3017 -1.6508 -44.9216 4 3 3.5 4F 1( 8.00) -3.1246 -1.5623 -42.5119 5 2 1.5 5D 1( 4.00) -0.5856 -0.2928 -7.9676 5 2 2.5 5D 1( 0.00) -0.5221 -0.2611 -7.1038 6 0 0.5 6S 1( 2.00) -0.5592 -0.2796 -7.6076 Averaged results 1 0 1S 1( 2.00) -5124.0806 -2562.0403 -69716.6626 2 0 2S 1( 2.00) -887.9300 -443.9650 -12080.9023 2 1 2P 1( 6.00) -783.5819 -391.7910 -10661.1744 3 0 3S 1( 2.00) -205.6152 -102.8076 -2797.5375 3 1 3P 1( 6.00) -174.1761 -87.0881 -2369.7864 4 0 4S 1( 2.00) -42.9763 -21.4881 -584.7217 4 1 4P 1( 6.00) -32.5015 -16.2508 -442.2060 3 2 3D 1(10.00) -135.3417 -67.6709 -1841.4181 5 0 5S 1( 2.00) -6.2300 -3.1150 -84.7634 5 1 5P 1( 6.00) -3.5782 -1.7891 -48.6835 4 2 4D 1(10.00) -18.5056 -9.2528 -251.7808 4 3 4F 1(14.00) -3.2005 -1.6002 -43.5446 5 2 5D 1( 4.00) -0.5475 -0.2738 -7.4493 6 0 6S 1( 2.00) -0.5592 -0.2796 -7.6076 eps = 4.0E-15 iter = 28 Etot = -32607.188297 Ry, -16303.594149 Ha, -443643.358682 eV Ekin = 36750.776748 Ry, 18375.388374 Ha, 500019.746624 eV Encl = -81259.769271 Ry, -40629.884636 Ha,-1105595.387030 eV Eh = 12834.733657 Ry, 6417.366828 Ha, 174625.432138 eV Exc = -932.929430 Ry, -466.464715 Ha, -12693.150414 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.0183 = 0.0005 r(max) = 0.0114 s(1S/2S) = 0.000000 s(1S/3S) = 0.000000 s(1S/4S) = 0.000000 s(1S/5S) = 0.000000 s(1S/6S) = 0.000000 s(2S/2S) = 1.000000 = 0.0767 = 0.0070 r(max) = 0.0653 s(2S/3S) = 0.000000 s(2S/4S) = 0.000000 s(2S/5S) = 0.000000 s(2S/6S) = 0.000000 s(2P/2P) = 1.000000 = 0.0634 = 0.0050 r(max) = 0.0494 s(2P/3P) = 0.000000 s(2P/4P) = 0.000000 s(2P/5P) = 0.000000 s(2P/2P) = 1.000000 = 0.0713 = 0.0062 r(max) = 0.0557 s(2P/3P) = 0.000000 s(2P/4P) = 0.000000 s(2P/5P) = 0.000000 s(3S/3S) = 1.000000 = 0.1996 = 0.0457 r(max) = 0.1849 s(3S/4S) = 0.000000 s(3S/5S) = 0.000000 s(3S/6S) = 0.000000 s(3P/3P) = 1.000000 = 0.1894 = 0.0418 r(max) = 0.1734 s(3P/4P) = 0.000000 s(3P/5P) = 0.000000 s(3P/3P) = 1.000000 = 0.2041 = 0.0484 r(max) = 0.1864 s(3P/4P) = 0.000000 s(3P/5P) = 0.000000 s(4S/4S) = 1.000000 = 0.4466 = 0.2253 r(max) = 0.4181 s(4S/5S) = 0.000000 s(4S/6S) = 0.000000 s(4P/4P) = 1.000000 = 0.4509 = 0.2317 r(max) = 0.4181 s(4P/5P) = 0.000000 s(4P/4P) = 1.000000 = 0.4839 = 0.2664 r(max) = 0.4457 s(4P/5P) = 0.000000 s(3D/3D) = 1.000000 = 0.1784 = 0.0374 r(max) = 0.1466 s(3D/4D) = 0.000000 s(3D/5D) = 0.000000 s(3D/3D) = 1.000000 = 0.1829 = 0.0392 r(max) = 0.1502 s(3D/4D) = 0.000000 s(3D/5D) = 0.000000 s(5S/5S) = 1.000000 = 1.0519 = 1.2435 r(max) = 0.9531 s(5S/6S) = 0.000000 s(5P/5P) = 1.000000 = 1.1536 = 1.5078 r(max) = 1.0161 s(5P/5P) = 1.000000 = 1.2547 = 1.7854 r(max) = 1.1007 s(4D/4D) = 1.000000 = 0.4988 = 0.2884 r(max) = 0.4422 s(4D/5D) = 0.000000 s(4D/4D) = 1.000000 = 0.5100 = 0.3013 r(max) = 0.4529 s(4D/5D) = 0.000000 s(4F/4F) = 1.000000 = 0.5823 = 0.4218 r(max) = 0.4181 s(4F/4F) = 1.000000 = 0.5911 = 0.4351 r(max) = 0.4248 s(5D/5D) = 1.000000 = 1.8773 = 4.2712 r(max) = 1.4105 s(5D/5D) = 1.000000 = 1.9639 = 4.7082 r(max) = 1.4564 s(6S/6S) = 1.000000 = 3.1538 = 11.4895 r(max) = 2.5701 ------------------------ End of All-electron run ------------------------