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Program LD1 v.4.0 starts ...
Today is 7May2008 at 10:47:11
Parallel version (MPI)
Number of processors in use: 1
--------------------------- All-electron run ----------------------------
U
dirac relativistic calculation
atomic number is 92.00
dft =SL1-NOC lsd =0 sic =0 latt =1 beta=0.20 tr2=1.0E-14
mesh =2229 r(mesh) = 200.78033 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) -8546.5610 -4273.2805 -116281.8765
2 0 0.5 2S 1( 2.00) -1601.8660 -800.9330 -21794.4960
2 1 0.5 2P 1( 2.00) -1546.5757 -773.2879 -21042.2330
2 1 1.5 2P 1( 4.00) -1262.3649 -631.1824 -17175.3479
3 0 0.5 3S 1( 2.00) -405.9994 -202.9997 -5523.9025
3 1 0.5 3P 1( 2.00) -380.5467 -190.2734 -5177.6012
3 1 1.5 3P 1( 4.00) -314.8388 -157.4194 -4283.6000
4 0 0.5 4S 1( 2.00) -104.1408 -52.0704 -1416.9076
4 1 0.5 4P 1( 2.00) -92.5679 -46.2839 -1259.4500
4 1 1.5 4P 1( 4.00) -75.3305 -37.6653 -1024.9242
3 2 1.5 3D 1( 4.00) -274.2122 -137.1061 -3730.8472
3 2 2.5 3D 1( 6.00) -260.8238 -130.4119 -3548.6883
5 0 0.5 5S 1( 2.00) -23.2250 -11.6125 -315.9918
5 1 0.5 5P 1( 2.00) -18.6883 -9.3442 -254.2674
5 1 1.5 5P 1( 4.00) -14.5649 -7.2825 -198.1656
4 2 1.5 4D 1( 4.00) -56.7854 -28.3927 -772.6042
4 2 2.5 4D 1( 6.00) -53.5925 -26.7963 -729.1637
6 0 0.5 6S 1( 2.00) -3.6103 -1.8052 -49.1209
6 1 0.5 6P 1( 2.00) -2.2986 -1.1493 -31.2744
6 1 1.5 6P 1( 4.00) -1.6315 -0.8158 -22.1980
5 2 1.5 5D 1( 4.00) -7.8887 -3.9444 -107.3317
5 2 2.5 5D 1( 6.00) -7.2720 -3.6360 -98.9407
4 3 2.5 4F 1( 6.00) -29.1139 -14.5570 -396.1148
4 3 3.5 4F 1( 8.00) -28.2708 -14.1354 -384.6439
5 3 2.5 5F 1( 4.00) -0.3802 -0.1901 -5.1729
5 3 3.5 5F 1( 0.00) -0.3141 -0.1571 -4.2736
7 0 0.5 7S 1( 2.00) -0.3866 -0.1933 -5.2604
Averaged results
1 0 1S 1( 2.00) -8546.5610 -4273.2805 -116281.8765
2 0 2S 1( 2.00) -1601.8660 -800.9330 -21794.4960
2 1 2P 1( 6.00) -1357.1018 -678.5509 -18464.3096
3 0 3S 1( 2.00) -405.9994 -202.9997 -5523.9025
3 1 3P 1( 6.00) -336.7414 -168.3707 -4581.6004
4 0 4S 1( 2.00) -104.1408 -52.0704 -1416.9076
4 1 4P 1( 6.00) -81.0763 -40.5382 -1103.0994
3 2 3D 1(10.00) -266.1792 -133.0896 -3621.5519
5 0 5S 1( 2.00) -23.2250 -11.6125 -315.9918
5 1 5P 1( 6.00) -15.9394 -7.9697 -216.8662
4 2 4D 1(10.00) -54.8697 -27.4348 -746.5399
6 0 6S 1( 2.00) -3.6103 -1.8052 -49.1209
6 1 6P 1( 6.00) -1.8539 -0.9269 -25.2235
5 2 5D 1(10.00) -7.5187 -3.7593 -102.2971
4 3 4F 1(14.00) -28.6321 -14.3161 -389.5600
5 3 5F 1( 4.00) -0.3424 -0.1712 -4.6590
7 0 7S 1( 2.00) -0.3866 -0.1933 -5.2604
eps = 4.4E-15 iter = 28
Etot = -56574.883801 Ry, -28287.441901 Ha, -769740.439988 eV
Ekin = 69437.213096 Ry, 34718.606548 Ha, 944741.329883 eV
Encl = -145853.865136 Ry, -72926.932568 Ha,-1984442.755882 eV
Eh = 21217.588877 Ry, 10608.794438 Ha, 288679.977761 eV
Exc = -1375.820638 Ry, -687.910319 Ha, -18718.991749 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.0136 <r2> = 0.0003 r(max) = 0.0081
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(1S/7S) = 0.000000
s(2S/2S) = 1.000000 <r> = 0.0563 <r2> = 0.0038 r(max) = 0.0481
s(2S/3S) = 0.000000
s(2S/4S) = 0.000000
s(2S/5S) = 0.000000
s(2S/6S) = 0.000000
s(2S/7S) = 0.000000
s(2P/2P) = 1.000000 <r> = 0.0456 <r2> = 0.0026 r(max) = 0.0352
s(2P/3P) = 0.000000
s(2P/4P) = 0.000000
s(2P/5P) = 0.000000
s(2P/6P) = 0.000000
s(2P/2P) = 1.000000 <r> = 0.0558 <r2> = 0.0038 r(max) = 0.0434
s(2P/3P) = 0.000000
s(2P/4P) = 0.000000
s(2P/5P) = 0.000000
s(2P/6P) = 0.000000
s(3S/3S) = 1.000000 <r> = 0.1466 <r2> = 0.0247 r(max) = 0.1362
s(3S/4S) = 0.000000
s(3S/5S) = 0.000000
s(3S/6S) = 0.000000
s(3S/7S) = 0.000000
s(3P/3P) = 1.000000 <r> = 0.1376 <r2> = 0.0222 r(max) = 0.1267
s(3P/4P) = 0.000000
s(3P/5P) = 0.000000
s(3P/6P) = 0.000000
s(3P/3P) = 1.000000 <r> = 0.1560 <r2> = 0.0283 r(max) = 0.1440
s(3P/4P) = 0.000000
s(3P/5P) = 0.000000
s(3P/6P) = 0.000000
s(4S/4S) = 1.000000 <r> = 0.3181 <r2> = 0.1143 r(max) = 0.3031
s(4S/5S) = 0.000000
s(4S/6S) = 0.000000
s(4S/7S) = 0.000000
s(4P/4P) = 1.000000 <r> = 0.3161 <r2> = 0.1138 r(max) = 0.2983
s(4P/5P) = 0.000000
s(4P/6P) = 0.000000
s(4P/4P) = 1.000000 <r> = 0.3523 <r2> = 0.1410 r(max) = 0.3336
s(4P/5P) = 0.000000
s(4P/6P) = 0.000000
s(3D/3D) = 1.000000 <r> = 0.1343 <r2> = 0.0212 r(max) = 0.1106
s(3D/4D) = 0.000000
s(3D/5D) = 0.000000
s(3D/3D) = 1.000000 <r> = 0.1398 <r2> = 0.0228 r(max) = 0.1151
s(3D/4D) = 0.000000
s(3D/5D) = 0.000000
s(5S/5S) = 1.000000 <r> = 0.6613 <r2> = 0.4891 r(max) = 0.6276
s(5S/6S) = 0.000000
s(5S/7S) = 0.000000
s(5P/5P) = 1.000000 <r> = 0.6871 <r2> = 0.5303 r(max) = 0.6480
s(5P/6P) = 0.000000
s(5P/5P) = 1.000000 <r> = 0.7657 <r2> = 0.6582 r(max) = 0.7191
s(5P/6P) = 0.000000
s(4D/4D) = 1.000000 <r> = 0.3484 <r2> = 0.1399 r(max) = 0.3205
s(4D/5D) = 0.000000
s(4D/4D) = 1.000000 <r> = 0.3592 <r2> = 0.1485 r(max) = 0.3309
s(4D/5D) = 0.000000
s(6S/6S) = 1.000000 <r> = 1.4617 <r2> = 2.3873 r(max) = 1.3421
s(6S/7S) = 0.000000
s(6P/6P) = 1.000000 <r> = 1.6353 <r2> = 3.0078 r(max) = 1.4655
s(6P/6P) = 1.000000 <r> = 1.8772 <r2> = 3.9722 r(max) = 1.6524
s(5D/5D) = 1.000000 <r> = 0.8557 <r2> = 0.8318 r(max) = 0.7728
s(5D/5D) = 1.000000 <r> = 0.8837 <r2> = 0.8871 r(max) = 0.7979
s(4F/4F) = 1.000000 <r> = 0.3472 <r2> = 0.1410 r(max) = 0.2798
s(4F/5F) = 0.000000
s(4F/4F) = 1.000000 <r> = 0.3525 <r2> = 0.1452 r(max) = 0.2843
s(4F/5F) = 0.000000
s(5F/5F) = 1.000000 <r> = 1.4294 <r2> = 2.5812 r(max) = 1.0225
s(5F/5F) = 1.000000 <r> = 1.4841 <r2> = 2.8198 r(max) = 1.0473
s(7S/7S) = 1.000000 <r> = 4.2514 <r2> = 20.7344 r(max) = 3.4771
------------------------ End of All-electron run ------------------------
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