Program LD1 v.4.0 starts ... Today is 7May2008 at 10:47: 7 Parallel version (MPI) Number of processors in use: 1 --------------------------- All-electron run ---------------------------- U dirac relativistic calculation atomic number is 92.00 dft =PBE lsd =0 sic =1 latt =0 beta=0.20 tr2=1.0E-14 mesh =2093 r(mesh) = 499.80170 xmin = -6.00 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) -8579.6600 -4289.8300 -116732.2108 2 0 0.5 2S 1( 2.00) -1602.7000 -801.3500 -21805.8419 2 1 0.5 2P 1( 2.00) -1551.8399 -775.9199 -21113.8554 2 1 1.5 2P 1( 4.00) -1266.6377 -633.3189 -17233.4829 3 0 0.5 3S 1( 2.00) -405.8384 -202.9192 -5521.7129 3 1 0.5 3P 1( 2.00) -380.5212 -190.2606 -5177.2548 3 1 1.5 3P 1( 4.00) -315.1174 -157.5587 -4287.3901 4 0 0.5 4S 1( 2.00) -104.2786 -52.1393 -1418.7825 4 1 0.5 4P 1( 2.00) -92.6621 -46.3310 -1260.7317 4 1 1.5 4P 1( 4.00) -75.5671 -37.7836 -1028.1430 3 2 1.5 3D 1( 4.00) -275.8488 -137.9244 -3753.1136 3 2 2.5 3D 1( 6.00) -262.4248 -131.2124 -3570.4709 5 0 0.5 5S 1( 2.00) -23.6663 -11.8331 -321.9957 5 1 0.5 5P 1( 2.00) -19.1187 -9.5594 -260.1232 5 1 1.5 5P 1( 4.00) -15.0306 -7.5153 -204.5021 4 2 1.5 4D 1( 4.00) -57.1929 -28.5965 -778.1492 4 2 2.5 4D 1( 6.00) -54.0229 -27.0114 -735.0188 6 0 0.5 6S 1( 2.00) -3.9275 -1.9637 -53.4361 6 1 0.5 6P 1( 2.00) -2.5853 -1.2926 -35.1743 6 1 1.5 6P 1( 4.00) -1.8851 -0.9425 -25.6477 5 2 1.5 5D 1( 4.00) -8.3717 -4.1858 -113.9025 5 2 2.5 5D 1( 6.00) -7.7547 -3.8774 -105.5085 4 3 2.5 4F 1( 6.00) -30.0543 -15.0272 -408.9097 4 3 3.5 4F 1( 8.00) -29.2067 -14.6033 -397.3772 5 3 2.5 5F 1( 3.00) -0.7786 -0.3893 -10.5929 5 3 3.5 5F 1( 0.00) -0.7017 -0.3509 -9.5476 6 2 1.5 6D 1( 1.00) -0.4095 -0.2047 -5.5710 6 2 2.5 6D 1( 0.00) -0.3595 -0.1797 -4.8908 7 0 0.5 7S 1( 2.00) -0.4654 -0.2327 -6.3324 Averaged results 1 0 1S 1( 2.00) -8579.6600 -4289.8300 -116732.2108 2 0 2S 1( 2.00) -1602.7000 -801.3500 -21805.8419 2 1 2P 1( 6.00) -1361.7051 -680.8526 -18526.9404 3 0 3S 1( 2.00) -405.8384 -202.9192 -5521.7129 3 1 3P 1( 6.00) -336.9187 -168.4593 -4584.0116 4 0 4S 1( 2.00) -104.2786 -52.1393 -1418.7825 4 1 4P 1( 6.00) -81.2654 -40.6327 -1105.6725 3 2 3D 1(10.00) -267.7944 -133.8972 -3643.5280 5 0 5S 1( 2.00) -23.6663 -11.8331 -321.9957 5 1 5P 1( 6.00) -16.3933 -8.1967 -223.0424 4 2 4D 1(10.00) -55.2909 -27.6454 -752.2709 6 0 6S 1( 2.00) -3.9275 -1.9637 -53.4361 6 1 6P 1( 6.00) -2.1185 -1.0592 -28.8232 5 2 5D 1(10.00) -8.0015 -4.0008 -108.8661 4 3 4F 1(14.00) -29.5700 -14.7850 -402.3197 5 3 5F 1( 3.00) -0.7347 -0.3673 -9.9956 6 2 6D 1( 1.00) -0.3795 -0.1897 -5.1629 7 0 7S 1( 2.00) -0.4654 -0.2327 -6.3324 eps = 1.5E-17 iter = 67 Etot = -56237.074994 Ry, -28118.537497 Ha, -765144.317431 eV Ekin = 69011.908798 Ry, 34505.954399 Ha, 938954.770624 eV Encl = -145180.154640 Ry, -72590.077320 Ha,-1975276.458414 eV Eh = 20960.413243 Ry, 10480.206622 Ha, 285180.925317 eV Exc = -1029.242396 Ry, -514.621198 Ha, -14003.554958 eV SIC information: Esich= -501.707002 Ry, -250.853501 Ha, -6826.070906 eV Esicxc= 430.458901 Ry, 215.229450 Ha, 5856.691195 eV Esictot= -71.248101 Ry, -35.624050 Ha, -969.379711 eV tot-Exc= -957.994295 Ry, -478.997147 Ha, -13034.175246 eV int-Exc= -527.535394 Ry, -263.767697 Ha, -7177.484052 eV int-Eh= 20458.706241 Ry, 10229.353121 Ha, 278354.854411 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.0136 = 0.0003 r(max) = 0.0081 s(1S/2S) = 0.001656 s(1S/3S) = 0.000590 s(1S/4S) = 0.000249 s(1S/5S) = 0.000106 s(1S/6S) = 0.000041 s(1S/7S) = 0.000012 s(2S/2S) = 1.000000 = 0.0565 = 0.0039 r(max) = 0.0485 s(2S/3S) = 0.001127 s(2S/4S) = 0.000350 s(2S/5S) = 0.000099 s(2S/6S) = 0.000018 s(2S/7S) = -0.000001 s(2P/2P) = 1.000000 = 0.0457 = 0.0026 r(max) = 0.0352 s(2P/3P) = 0.002374 s(2P/4P) = 0.000885 s(2P/5P) = 0.000351 s(2P/6P) = 0.000118 s(2P/2P) = 1.000000 = 0.0559 = 0.0038 r(max) = 0.0437 s(2P/3P) = 0.001993 s(2P/4P) = 0.000731 s(2P/5P) = 0.000284 s(2P/6P) = 0.000092 s(3S/3S) = 1.000000 = 0.1472 = 0.0250 r(max) = 0.1373 s(3S/4S) = 0.000778 s(3S/5S) = 0.000213 s(3S/6S) = 0.000008 s(3S/7S) = -0.000022 s(3P/3P) = 1.000000 = 0.1383 = 0.0224 r(max) = 0.1267 s(3P/4P) = 0.001417 s(3P/5P) = 0.000463 s(3P/6P) = 0.000096 s(3P/3P) = 1.000000 = 0.1567 = 0.0285 r(max) = 0.1440 s(3P/4P) = 0.001359 s(3P/5P) = 0.000452 s(3P/6P) = 0.000094 s(4S/4S) = 1.000000 = 0.3203 = 0.1160 r(max) = 0.3055 s(4S/5S) = 0.000590 s(4S/6S) = 0.000113 s(4S/7S) = -0.000059 s(4P/4P) = 1.000000 = 0.3187 = 0.1158 r(max) = 0.3007 s(4P/5P) = 0.001046 s(4P/6P) = 0.000209 s(4P/4P) = 1.000000 = 0.3552 = 0.1434 r(max) = 0.3363 s(4P/5P) = 0.001078 s(4P/6P) = 0.000222 s(3D/3D) = 1.000000 = 0.1349 = 0.0213 r(max) = 0.1115 s(3D/4D) = 0.002819 s(3D/5D) = 0.000932 s(3D/6D) = 0.000171 s(3D/3D) = 1.000000 = 0.1403 = 0.0230 r(max) = 0.1160 s(3D/4D) = 0.002725 s(3D/5D) = 0.000894 s(3D/6D) = 0.000153 s(5S/5S) = 1.000000 = 0.6690 = 0.5005 r(max) = 0.6378 s(5S/6S) = 0.000518 s(5S/7S) = -0.000057 s(5P/5P) = 1.000000 = 0.6965 = 0.5449 r(max) = 0.6533 s(5P/6P) = 0.001005 s(5P/5P) = 1.000000 = 0.7757 = 0.6756 r(max) = 0.7249 s(5P/6P) = 0.001125 s(4D/4D) = 1.000000 = 0.3518 = 0.1427 r(max) = 0.3231 s(4D/5D) = 0.002408 s(4D/6D) = 0.000329 s(4D/4D) = 1.000000 = 0.3628 = 0.1515 r(max) = 0.3336 s(4D/5D) = 0.002402 s(4D/6D) = 0.000304 s(6S/6S) = 1.000000 = 1.4813 = 2.4533 r(max) = 1.3528 s(6S/7S) = 0.001297 s(6P/6P) = 1.000000 = 1.6612 = 3.1061 r(max) = 1.4773 s(6P/6P) = 1.000000 = 1.9063 = 4.1008 r(max) = 1.6790 s(5D/5D) = 1.000000 = 0.8700 = 0.8601 r(max) = 0.7852 s(5D/6D) = 0.002548 s(5D/5D) = 1.000000 = 0.8983 = 0.9169 r(max) = 0.8108 s(5D/6D) = 0.002554 s(4F/4F) = 1.000000 = 0.3511 = 0.1443 r(max) = 0.2843 s(4F/5F) = 0.005704 s(4F/4F) = 1.000000 = 0.3565 = 0.1486 r(max) = 0.2889 s(4F/5F) = 0.005645 s(5F/5F) = 1.000000 = 1.4481 = 2.5980 r(max) = 1.0557 s(5F/5F) = 1.000000 = 1.4961 = 2.7901 r(max) = 1.0814 s(6D/6D) = 1.000000 = 3.1700 = 11.9754 r(max) = 2.3684 s(6D/6D) = 1.000000 = 3.3928 = 13.7713 r(max) = 2.5048 s(7S/7S) = 1.000000 = 4.1294 = 19.3419 r(max) = 3.5051 ------------------------ End of All-electron run ------------------------