mirror of https://gitlab.com/QEF/q-e.git
128 lines
6.1 KiB
Plaintext
128 lines
6.1 KiB
Plaintext
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Program LD1 v.4.0 starts ...
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Today is 7May2008 at 10:47:12
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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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W
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dirac relativistic calculation
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atomic number is 74.00
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dft =SL1-NOC lsd =0 sic =0 latt =1 beta=0.20 tr2=1.0E-14
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mesh =2115 r(mesh) = 100.27685 xmin = -8.00 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) -5124.0806 -2562.0403 -69716.6626
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2 0 0.5 2S 1( 2.00) -887.9300 -443.9650 -12080.9023
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2 1 0.5 2P 1( 2.00) -850.6370 -425.3185 -11573.5051
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2 1 1.5 2P 1( 4.00) -750.0544 -375.0272 -10205.0091
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3 0 0.5 3S 1( 2.00) -205.6152 -102.8076 -2797.5375
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3 1 0.5 3P 1( 2.00) -188.7472 -94.3736 -2568.0356
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3 1 1.5 3P 1( 4.00) -166.8906 -83.4453 -2270.6618
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4 0 0.5 4S 1( 2.00) -42.9763 -21.4881 -584.7217
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4 1 0.5 4P 1( 2.00) -35.8969 -17.9485 -488.4026
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4 1 1.5 4P 1( 4.00) -30.8038 -15.4019 -419.1077
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3 2 1.5 3D 1( 4.00) -138.2137 -69.1068 -1880.4925
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3 2 2.5 3D 1( 6.00) -133.4271 -66.7136 -1815.3685
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5 0 0.5 5S 1( 2.00) -6.2300 -3.1150 -84.7634
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5 1 0.5 5P 1( 2.00) -4.0880 -2.0440 -55.6196
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5 1 1.5 5P 1( 4.00) -3.3233 -1.6616 -45.2154
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4 2 1.5 4D 1( 4.00) -19.0749 -9.5375 -259.5274
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4 2 2.5 4D 1( 6.00) -18.1260 -9.0630 -246.6165
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4 3 2.5 4F 1( 6.00) -3.3017 -1.6508 -44.9216
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4 3 3.5 4F 1( 8.00) -3.1246 -1.5623 -42.5119
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5 2 1.5 5D 1( 4.00) -0.5856 -0.2928 -7.9676
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5 2 2.5 5D 1( 0.00) -0.5221 -0.2611 -7.1038
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6 0 0.5 6S 1( 2.00) -0.5592 -0.2796 -7.6076
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Averaged results
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1 0 1S 1( 2.00) -5124.0806 -2562.0403 -69716.6626
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2 0 2S 1( 2.00) -887.9300 -443.9650 -12080.9023
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2 1 2P 1( 6.00) -783.5819 -391.7910 -10661.1744
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3 0 3S 1( 2.00) -205.6152 -102.8076 -2797.5375
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3 1 3P 1( 6.00) -174.1761 -87.0881 -2369.7864
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4 0 4S 1( 2.00) -42.9763 -21.4881 -584.7217
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4 1 4P 1( 6.00) -32.5015 -16.2508 -442.2060
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3 2 3D 1(10.00) -135.3417 -67.6709 -1841.4181
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5 0 5S 1( 2.00) -6.2300 -3.1150 -84.7634
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5 1 5P 1( 6.00) -3.5782 -1.7891 -48.6835
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4 2 4D 1(10.00) -18.5056 -9.2528 -251.7808
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4 3 4F 1(14.00) -3.2005 -1.6002 -43.5446
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5 2 5D 1( 4.00) -0.5475 -0.2738 -7.4493
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6 0 6S 1( 2.00) -0.5592 -0.2796 -7.6076
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eps = 4.0E-15 iter = 28
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Etot = -32607.188297 Ry, -16303.594149 Ha, -443643.358682 eV
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Ekin = 36750.776748 Ry, 18375.388374 Ha, 500019.746624 eV
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Encl = -81259.769271 Ry, -40629.884636 Ha,-1105595.387030 eV
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Eh = 12834.733657 Ry, 6417.366828 Ha, 174625.432138 eV
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Exc = -932.929430 Ry, -466.464715 Ha, -12693.150414 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.0183 <r2> = 0.0005 r(max) = 0.0114
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s(1S/2S) = 0.000000
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s(1S/3S) = 0.000000
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s(1S/4S) = 0.000000
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s(1S/5S) = 0.000000
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s(1S/6S) = 0.000000
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s(2S/2S) = 1.000000 <r> = 0.0767 <r2> = 0.0070 r(max) = 0.0653
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s(2S/3S) = 0.000000
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s(2S/4S) = 0.000000
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s(2S/5S) = 0.000000
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s(2S/6S) = 0.000000
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s(2P/2P) = 1.000000 <r> = 0.0634 <r2> = 0.0050 r(max) = 0.0494
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s(2P/3P) = 0.000000
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s(2P/4P) = 0.000000
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s(2P/5P) = 0.000000
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s(2P/2P) = 1.000000 <r> = 0.0713 <r2> = 0.0062 r(max) = 0.0557
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s(2P/3P) = 0.000000
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s(2P/4P) = 0.000000
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s(2P/5P) = 0.000000
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s(3S/3S) = 1.000000 <r> = 0.1996 <r2> = 0.0457 r(max) = 0.1849
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s(3S/4S) = 0.000000
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s(3S/5S) = 0.000000
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s(3S/6S) = 0.000000
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s(3P/3P) = 1.000000 <r> = 0.1894 <r2> = 0.0418 r(max) = 0.1734
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s(3P/4P) = 0.000000
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s(3P/5P) = 0.000000
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s(3P/3P) = 1.000000 <r> = 0.2041 <r2> = 0.0484 r(max) = 0.1864
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s(3P/4P) = 0.000000
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s(3P/5P) = 0.000000
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s(4S/4S) = 1.000000 <r> = 0.4466 <r2> = 0.2253 r(max) = 0.4181
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s(4S/5S) = 0.000000
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s(4S/6S) = 0.000000
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s(4P/4P) = 1.000000 <r> = 0.4509 <r2> = 0.2317 r(max) = 0.4181
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s(4P/5P) = 0.000000
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s(4P/4P) = 1.000000 <r> = 0.4839 <r2> = 0.2664 r(max) = 0.4457
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s(4P/5P) = 0.000000
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s(3D/3D) = 1.000000 <r> = 0.1784 <r2> = 0.0374 r(max) = 0.1466
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s(3D/4D) = 0.000000
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s(3D/5D) = 0.000000
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s(3D/3D) = 1.000000 <r> = 0.1829 <r2> = 0.0392 r(max) = 0.1502
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s(3D/4D) = 0.000000
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s(3D/5D) = 0.000000
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s(5S/5S) = 1.000000 <r> = 1.0519 <r2> = 1.2435 r(max) = 0.9531
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s(5S/6S) = 0.000000
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s(5P/5P) = 1.000000 <r> = 1.1536 <r2> = 1.5078 r(max) = 1.0161
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s(5P/5P) = 1.000000 <r> = 1.2547 <r2> = 1.7854 r(max) = 1.1007
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s(4D/4D) = 1.000000 <r> = 0.4988 <r2> = 0.2884 r(max) = 0.4422
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s(4D/5D) = 0.000000
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s(4D/4D) = 1.000000 <r> = 0.5100 <r2> = 0.3013 r(max) = 0.4529
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s(4D/5D) = 0.000000
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s(4F/4F) = 1.000000 <r> = 0.5823 <r2> = 0.4218 r(max) = 0.4181
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s(4F/4F) = 1.000000 <r> = 0.5911 <r2> = 0.4351 r(max) = 0.4248
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s(5D/5D) = 1.000000 <r> = 1.8773 <r2> = 4.2712 r(max) = 1.4105
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s(5D/5D) = 1.000000 <r> = 1.9639 <r2> = 4.7082 r(max) = 1.4564
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s(6S/6S) = 1.000000 <r> = 3.1538 <r2> = 11.4895 r(max) = 2.5701
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------------------------ End of All-electron run ------------------------
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