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: 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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Pt
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dirac relativistic calculation
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atomic number is 78.00
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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 =1871 r(mesh) = 99.81228 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) -5781.2411 -2890.6205 -78657.7851
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2 0 0.5 2S 1( 2.00) -1019.3429 -509.6714 -13868.8654
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2 1 0.5 2P 1( 2.00) -978.6006 -489.3003 -13314.5386
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2 1 1.5 2P 1( 4.00) -850.1057 -425.0528 -11566.2760
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3 0 0.5 3S 1( 2.00) -240.7339 -120.3669 -3275.3508
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3 1 0.5 3P 1( 2.00) -222.1718 -111.0859 -3022.8015
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3 1 1.5 3P 1( 4.00) -193.8004 -96.9002 -2636.7885
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4 0 0.5 4S 1( 2.00) -52.3995 -26.1997 -712.9312
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4 1 0.5 4P 1( 2.00) -44.4341 -22.2170 -604.5564
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4 1 1.5 4P 1( 4.00) -37.6339 -18.8169 -512.0350
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3 2 1.5 3D 1( 4.00) -162.6026 -81.3013 -2212.3212
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3 2 2.5 3D 1( 6.00) -156.4488 -78.2244 -2128.5945
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5 0 0.5 5S 1( 2.00) -7.9791 -3.9896 -108.5613
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5 1 0.5 5P 1( 2.00) -5.3929 -2.6965 -73.3747
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5 1 1.5 5P 1( 4.00) -4.2400 -2.1200 -57.6886
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4 2 1.5 4D 1( 4.00) -24.4817 -12.2408 -333.0904
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4 2 2.5 4D 1( 6.00) -23.2039 -11.6019 -315.7050
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4 3 2.5 4F 1( 6.00) -6.2664 -3.1332 -85.2586
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4 3 3.5 4F 1( 8.00) -5.9965 -2.9982 -81.5861
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5 2 1.5 5D 1( 4.00) -0.8067 -0.4034 -10.9757
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5 2 2.5 5D 1( 5.00) -0.6952 -0.3476 -9.4592
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6 0 0.5 6S 1( 1.00) -0.5937 -0.2968 -8.0774
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Averaged results
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1 0 1S 1( 2.00) -5781.2411 -2890.6205 -78657.7851
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2 0 2S 1( 2.00) -1019.3429 -509.6714 -13868.8654
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2 1 2P 1( 6.00) -892.9373 -446.4687 -12149.0302
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3 0 3S 1( 2.00) -240.7339 -120.3669 -3275.3508
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3 1 3P 1( 6.00) -203.2575 -101.6288 -2765.4595
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4 0 4S 1( 2.00) -52.3995 -26.1997 -712.9312
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4 1 4P 1( 6.00) -39.9006 -19.9503 -542.8755
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3 2 3D 1(10.00) -158.9103 -79.4552 -2162.0852
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5 0 5S 1( 2.00) -7.9791 -3.9896 -108.5613
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5 1 5P 1( 6.00) -4.6243 -2.3122 -62.9173
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4 2 4D 1(10.00) -23.7150 -11.8575 -322.6592
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4 3 4F 1(14.00) -6.1121 -3.0561 -83.1600
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5 2 5D 1( 9.00) -0.7398 -0.3699 -10.0658
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6 0 6S 1( 1.00) -0.5937 -0.2968 -8.0774
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eps = 4.6E-15 iter = 28
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Etot = -37196.939209 Ry, -18598.469604 Ha, -506090.095621 eV
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Ekin = 42578.507928 Ry, 21289.253964 Ha, 579310.061712 eV
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Encl = -93321.814325 Ry, -46660.907162 Ha,-1269707.856077 eV
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Eh = 14571.977057 Ry, 7285.988529 Ha, 198261.830658 eV
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Exc = -1025.609869 Ry, -512.804934 Ha, -13954.131914 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.0171 <r2> = 0.0004 r(max) = 0.0106
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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> = 0.0715 <r2> = 0.0061 r(max) = 0.0610
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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> = 0.0588 <r2> = 0.0043 r(max) = 0.0457
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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> = 0.0673 <r2> = 0.0055 r(max) = 0.0524
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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> = 0.1857 <r2> = 0.0396 r(max) = 0.1726
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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> = 0.1758 <r2> = 0.0361 r(max) = 0.1606
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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> = 0.1913 <r2> = 0.0425 r(max) = 0.1754
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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> = 0.4123 <r2> = 0.1920 r(max) = 0.3872
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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> = 0.4146 <r2> = 0.1957 r(max) = 0.3872
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s(4P/5P) = 0.000000
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s(4P/4P) = 1.000000 <r> = 0.4481 <r2> = 0.2283 r(max) = 0.4162
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s(4P/5P) = 0.000000
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s(3D/3D) = 1.000000 <r> = 0.1665 <r2> = 0.0325 r(max) = 0.1369
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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> = 0.1712 <r2> = 0.0343 r(max) = 0.1402
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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> = 0.9405 <r2> = 0.9931 r(max) = 0.8618
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s(5S/6S) = 0.000000
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s(5P/5P) = 1.000000 <r> = 1.0169 <r2> = 1.1695 r(max) = 0.9115
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s(5P/5P) = 1.000000 <r> = 1.1146 <r2> = 1.4068 r(max) = 0.9874
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s(4D/4D) = 1.000000 <r> = 0.4564 <r2> = 0.2410 r(max) = 0.4095
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s(4D/5D) = 0.000000
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s(4D/4D) = 1.000000 <r> = 0.4675 <r2> = 0.2526 r(max) = 0.4195
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s(4D/5D) = 0.000000
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s(4F/4F) = 1.000000 <r> = 0.4998 <r2> = 0.3029 r(max) = 0.3781
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s(4F/4F) = 1.000000 <r> = 0.5067 <r2> = 0.3114 r(max) = 0.3811
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s(5D/5D) = 1.000000 <r> = 1.5546 <r2> = 2.8991 r(max) = 1.2060
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s(5D/5D) = 1.000000 <r> = 1.6314 <r2> = 3.2195 r(max) = 1.2452
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s(6S/6S) = 1.000000 <r> = 2.9181 <r2> = 9.9204 r(max) = 2.3055
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------------------------ End of All-electron run ------------------------
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