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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 <r> = 0.0183 <r2> = 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 <r> = 0.0767 <r2> = 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 <r> = 0.0634 <r2> = 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 <r> = 0.0713 <r2> = 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 <r> = 0.1996 <r2> = 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 <r> = 0.1894 <r2> = 0.0418 r(max) = 0.1734
s(3P/4P) = 0.000000
s(3P/5P) = 0.000000
s(3P/3P) = 1.000000 <r> = 0.2041 <r2> = 0.0484 r(max) = 0.1864
s(3P/4P) = 0.000000
s(3P/5P) = 0.000000
s(4S/4S) = 1.000000 <r> = 0.4466 <r2> = 0.2253 r(max) = 0.4181
s(4S/5S) = 0.000000
s(4S/6S) = 0.000000
s(4P/4P) = 1.000000 <r> = 0.4509 <r2> = 0.2317 r(max) = 0.4181
s(4P/5P) = 0.000000
s(4P/4P) = 1.000000 <r> = 0.4839 <r2> = 0.2664 r(max) = 0.4457
s(4P/5P) = 0.000000
s(3D/3D) = 1.000000 <r> = 0.1784 <r2> = 0.0374 r(max) = 0.1466
s(3D/4D) = 0.000000
s(3D/5D) = 0.000000
s(3D/3D) = 1.000000 <r> = 0.1829 <r2> = 0.0392 r(max) = 0.1502
s(3D/4D) = 0.000000
s(3D/5D) = 0.000000
s(5S/5S) = 1.000000 <r> = 1.0519 <r2> = 1.2435 r(max) = 0.9531
s(5S/6S) = 0.000000
s(5P/5P) = 1.000000 <r> = 1.1536 <r2> = 1.5078 r(max) = 1.0161
s(5P/5P) = 1.000000 <r> = 1.2547 <r2> = 1.7854 r(max) = 1.1007
s(4D/4D) = 1.000000 <r> = 0.4988 <r2> = 0.2884 r(max) = 0.4422
s(4D/5D) = 0.000000
s(4D/4D) = 1.000000 <r> = 0.5100 <r2> = 0.3013 r(max) = 0.4529
s(4D/5D) = 0.000000
s(4F/4F) = 1.000000 <r> = 0.5823 <r2> = 0.4218 r(max) = 0.4181
s(4F/4F) = 1.000000 <r> = 0.5911 <r2> = 0.4351 r(max) = 0.4248
s(5D/5D) = 1.000000 <r> = 1.8773 <r2> = 4.2712 r(max) = 1.4105
s(5D/5D) = 1.000000 <r> = 1.9639 <r2> = 4.7082 r(max) = 1.4564
s(6S/6S) = 1.000000 <r> = 3.1538 <r2> = 11.4895 r(max) = 2.5701
------------------------ End of All-electron run ------------------------
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