mirror of https://gitlab.com/QEF/q-e.git
177 lines
8.4 KiB
Plaintext
177 lines
8.4 KiB
Plaintext
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Program LD1 v.4.0 starts ...
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Today is 7May2008 at 10:47: 7
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Parallel version (MPI)
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Number of processors in use: 1
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--------------------------- All-electron run ----------------------------
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U
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dirac relativistic calculation
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atomic number is 92.00
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dft =PBE lsd =0 sic =1 latt =0 beta=0.20 tr2=1.0E-14
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mesh =2093 r(mesh) = 499.80170 xmin = -6.00 dx = 0.00800
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1 Ry = 13.60569193 eV, c = 137.03599966
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n l j nl e(Ry) e(Ha) e(eV)
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Spin orbit split results
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1 0 0.5 1S 1( 2.00) -8579.6600 -4289.8300 -116732.2108
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2 0 0.5 2S 1( 2.00) -1602.7000 -801.3500 -21805.8419
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2 1 0.5 2P 1( 2.00) -1551.8399 -775.9199 -21113.8554
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2 1 1.5 2P 1( 4.00) -1266.6377 -633.3189 -17233.4829
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3 0 0.5 3S 1( 2.00) -405.8384 -202.9192 -5521.7129
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3 1 0.5 3P 1( 2.00) -380.5212 -190.2606 -5177.2548
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3 1 1.5 3P 1( 4.00) -315.1174 -157.5587 -4287.3901
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4 0 0.5 4S 1( 2.00) -104.2786 -52.1393 -1418.7825
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4 1 0.5 4P 1( 2.00) -92.6621 -46.3310 -1260.7317
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4 1 1.5 4P 1( 4.00) -75.5671 -37.7836 -1028.1430
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3 2 1.5 3D 1( 4.00) -275.8488 -137.9244 -3753.1136
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3 2 2.5 3D 1( 6.00) -262.4248 -131.2124 -3570.4709
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5 0 0.5 5S 1( 2.00) -23.6663 -11.8331 -321.9957
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5 1 0.5 5P 1( 2.00) -19.1187 -9.5594 -260.1232
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5 1 1.5 5P 1( 4.00) -15.0306 -7.5153 -204.5021
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4 2 1.5 4D 1( 4.00) -57.1929 -28.5965 -778.1492
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4 2 2.5 4D 1( 6.00) -54.0229 -27.0114 -735.0188
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6 0 0.5 6S 1( 2.00) -3.9275 -1.9637 -53.4361
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6 1 0.5 6P 1( 2.00) -2.5853 -1.2926 -35.1743
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6 1 1.5 6P 1( 4.00) -1.8851 -0.9425 -25.6477
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5 2 1.5 5D 1( 4.00) -8.3717 -4.1858 -113.9025
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5 2 2.5 5D 1( 6.00) -7.7547 -3.8774 -105.5085
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4 3 2.5 4F 1( 6.00) -30.0543 -15.0272 -408.9097
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4 3 3.5 4F 1( 8.00) -29.2067 -14.6033 -397.3772
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5 3 2.5 5F 1( 3.00) -0.7786 -0.3893 -10.5929
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5 3 3.5 5F 1( 0.00) -0.7017 -0.3509 -9.5476
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6 2 1.5 6D 1( 1.00) -0.4095 -0.2047 -5.5710
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6 2 2.5 6D 1( 0.00) -0.3595 -0.1797 -4.8908
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7 0 0.5 7S 1( 2.00) -0.4654 -0.2327 -6.3324
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Averaged results
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1 0 1S 1( 2.00) -8579.6600 -4289.8300 -116732.2108
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2 0 2S 1( 2.00) -1602.7000 -801.3500 -21805.8419
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2 1 2P 1( 6.00) -1361.7051 -680.8526 -18526.9404
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3 0 3S 1( 2.00) -405.8384 -202.9192 -5521.7129
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3 1 3P 1( 6.00) -336.9187 -168.4593 -4584.0116
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4 0 4S 1( 2.00) -104.2786 -52.1393 -1418.7825
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4 1 4P 1( 6.00) -81.2654 -40.6327 -1105.6725
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3 2 3D 1(10.00) -267.7944 -133.8972 -3643.5280
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5 0 5S 1( 2.00) -23.6663 -11.8331 -321.9957
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5 1 5P 1( 6.00) -16.3933 -8.1967 -223.0424
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4 2 4D 1(10.00) -55.2909 -27.6454 -752.2709
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6 0 6S 1( 2.00) -3.9275 -1.9637 -53.4361
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6 1 6P 1( 6.00) -2.1185 -1.0592 -28.8232
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5 2 5D 1(10.00) -8.0015 -4.0008 -108.8661
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4 3 4F 1(14.00) -29.5700 -14.7850 -402.3197
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5 3 5F 1( 3.00) -0.7347 -0.3673 -9.9956
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6 2 6D 1( 1.00) -0.3795 -0.1897 -5.1629
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7 0 7S 1( 2.00) -0.4654 -0.2327 -6.3324
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eps = 1.5E-17 iter = 67
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Etot = -56237.074994 Ry, -28118.537497 Ha, -765144.317431 eV
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Ekin = 69011.908798 Ry, 34505.954399 Ha, 938954.770624 eV
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Encl = -145180.154640 Ry, -72590.077320 Ha,-1975276.458414 eV
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Eh = 20960.413243 Ry, 10480.206622 Ha, 285180.925317 eV
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Exc = -1029.242396 Ry, -514.621198 Ha, -14003.554958 eV
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SIC information:
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Esich= -501.707002 Ry, -250.853501 Ha, -6826.070906 eV
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Esicxc= 430.458901 Ry, 215.229450 Ha, 5856.691195 eV
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Esictot= -71.248101 Ry, -35.624050 Ha, -969.379711 eV
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tot-Exc= -957.994295 Ry, -478.997147 Ha, -13034.175246 eV
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int-Exc= -527.535394 Ry, -263.767697 Ha, -7177.484052 eV
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int-Eh= 20458.706241 Ry, 10229.353121 Ha, 278354.854411 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.0136 <r2> = 0.0003 r(max) = 0.0081
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s(1S/2S) = 0.001656
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s(1S/3S) = 0.000590
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s(1S/4S) = 0.000249
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s(1S/5S) = 0.000106
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s(1S/6S) = 0.000041
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s(1S/7S) = 0.000012
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s(2S/2S) = 1.000000 <r> = 0.0565 <r2> = 0.0039 r(max) = 0.0485
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s(2S/3S) = 0.001127
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s(2S/4S) = 0.000350
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s(2S/5S) = 0.000099
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s(2S/6S) = 0.000018
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s(2S/7S) = -0.000001
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s(2P/2P) = 1.000000 <r> = 0.0457 <r2> = 0.0026 r(max) = 0.0352
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s(2P/3P) = 0.002374
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s(2P/4P) = 0.000885
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s(2P/5P) = 0.000351
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s(2P/6P) = 0.000118
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s(2P/2P) = 1.000000 <r> = 0.0559 <r2> = 0.0038 r(max) = 0.0437
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s(2P/3P) = 0.001993
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s(2P/4P) = 0.000731
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s(2P/5P) = 0.000284
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s(2P/6P) = 0.000092
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s(3S/3S) = 1.000000 <r> = 0.1472 <r2> = 0.0250 r(max) = 0.1373
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s(3S/4S) = 0.000778
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s(3S/5S) = 0.000213
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s(3S/6S) = 0.000008
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s(3S/7S) = -0.000022
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s(3P/3P) = 1.000000 <r> = 0.1383 <r2> = 0.0224 r(max) = 0.1267
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s(3P/4P) = 0.001417
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s(3P/5P) = 0.000463
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s(3P/6P) = 0.000096
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s(3P/3P) = 1.000000 <r> = 0.1567 <r2> = 0.0285 r(max) = 0.1440
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s(3P/4P) = 0.001359
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s(3P/5P) = 0.000452
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s(3P/6P) = 0.000094
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s(4S/4S) = 1.000000 <r> = 0.3203 <r2> = 0.1160 r(max) = 0.3055
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s(4S/5S) = 0.000590
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s(4S/6S) = 0.000113
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s(4S/7S) = -0.000059
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s(4P/4P) = 1.000000 <r> = 0.3187 <r2> = 0.1158 r(max) = 0.3007
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s(4P/5P) = 0.001046
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s(4P/6P) = 0.000209
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s(4P/4P) = 1.000000 <r> = 0.3552 <r2> = 0.1434 r(max) = 0.3363
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s(4P/5P) = 0.001078
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s(4P/6P) = 0.000222
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s(3D/3D) = 1.000000 <r> = 0.1349 <r2> = 0.0213 r(max) = 0.1115
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s(3D/4D) = 0.002819
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s(3D/5D) = 0.000932
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s(3D/6D) = 0.000171
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s(3D/3D) = 1.000000 <r> = 0.1403 <r2> = 0.0230 r(max) = 0.1160
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s(3D/4D) = 0.002725
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s(3D/5D) = 0.000894
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s(3D/6D) = 0.000153
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s(5S/5S) = 1.000000 <r> = 0.6690 <r2> = 0.5005 r(max) = 0.6378
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s(5S/6S) = 0.000518
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s(5S/7S) = -0.000057
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s(5P/5P) = 1.000000 <r> = 0.6965 <r2> = 0.5449 r(max) = 0.6533
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s(5P/6P) = 0.001005
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s(5P/5P) = 1.000000 <r> = 0.7757 <r2> = 0.6756 r(max) = 0.7249
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s(5P/6P) = 0.001125
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s(4D/4D) = 1.000000 <r> = 0.3518 <r2> = 0.1427 r(max) = 0.3231
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s(4D/5D) = 0.002408
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s(4D/6D) = 0.000329
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s(4D/4D) = 1.000000 <r> = 0.3628 <r2> = 0.1515 r(max) = 0.3336
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s(4D/5D) = 0.002402
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s(4D/6D) = 0.000304
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s(6S/6S) = 1.000000 <r> = 1.4813 <r2> = 2.4533 r(max) = 1.3528
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s(6S/7S) = 0.001297
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s(6P/6P) = 1.000000 <r> = 1.6612 <r2> = 3.1061 r(max) = 1.4773
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s(6P/6P) = 1.000000 <r> = 1.9063 <r2> = 4.1008 r(max) = 1.6790
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s(5D/5D) = 1.000000 <r> = 0.8700 <r2> = 0.8601 r(max) = 0.7852
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s(5D/6D) = 0.002548
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s(5D/5D) = 1.000000 <r> = 0.8983 <r2> = 0.9169 r(max) = 0.8108
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s(5D/6D) = 0.002554
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s(4F/4F) = 1.000000 <r> = 0.3511 <r2> = 0.1443 r(max) = 0.2843
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s(4F/5F) = 0.005704
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s(4F/4F) = 1.000000 <r> = 0.3565 <r2> = 0.1486 r(max) = 0.2889
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s(4F/5F) = 0.005645
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s(5F/5F) = 1.000000 <r> = 1.4481 <r2> = 2.5980 r(max) = 1.0557
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s(5F/5F) = 1.000000 <r> = 1.4961 <r2> = 2.7901 r(max) = 1.0814
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s(6D/6D) = 1.000000 <r> = 3.1700 <r2> = 11.9754 r(max) = 2.3684
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s(6D/6D) = 1.000000 <r> = 3.3928 <r2> = 13.7713 r(max) = 2.5048
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s(7S/7S) = 1.000000 <r> = 4.1294 <r2> = 19.3419 r(max) = 3.5051
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------------------------ End of All-electron run ------------------------
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