mirror of https://gitlab.com/QEF/q-e.git
126 lines
6.1 KiB
Plaintext
126 lines
6.1 KiB
Plaintext
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program ld1 starts. version 3.0
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today is 27Oct2005 at 11:19:37
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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 =1197 r(mesh) = 98.81913 xmin = -6.00 dx = 0.01250
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n l j nl e(Ryd) e(Ha) e(eV)
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Spin orbit split results
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1 0 0.5 1S 1( 2.00) -5780.7723 -2890.3861 -78652.0312
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2 0 0.5 2S 1( 2.00) -1019.2692 -509.6346 -13867.9731
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2 1 0.5 2P 1( 2.00) -978.5896 -489.2948 -13314.4949
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2 1 1.5 2P 1( 4.00) -850.1080 -425.0540 -11566.3993
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3 0 0.5 3S 1( 2.00) -240.7170 -120.3585 -3275.1467
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3 1 0.5 3P 1( 2.00) -222.1692 -111.0846 -3022.7897
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3 1 1.5 3P 1( 4.00) -193.8009 -96.9004 -2636.8161
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4 0 0.5 4S 1( 2.00) -52.3952 -26.1976 -712.8787
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4 1 0.5 4P 1( 2.00) -44.4335 -22.2167 -604.5528
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4 1 1.5 4P 1( 4.00) -37.6340 -18.8170 -512.0411
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3 2 1.5 3D 1( 4.00) -162.6031 -81.3016 -2212.3459
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3 2 2.5 3D 1( 6.00) -156.4497 -78.2248 -2128.6230
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5 0 0.5 5S 1( 2.00) -7.9783 -3.9891 -108.5508
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5 1 0.5 5P 1( 2.00) -5.3929 -2.6964 -73.3740
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5 1 1.5 5P 1( 4.00) -4.2401 -2.1200 -57.6896
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4 2 1.5 4D 1( 4.00) -24.4818 -12.2409 -333.0950
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4 2 2.5 4D 1( 6.00) -23.2041 -11.6021 -315.7104
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4 3 2.5 4F 1( 6.00) -6.2665 -3.1333 -85.2614
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4 3 3.5 4F 1( 8.00) -5.9966 -2.9983 -81.5889
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5 2 1.5 5D 1( 4.00) -0.8067 -0.4034 -10.9761
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5 2 2.5 5D 1( 5.00) -0.6953 -0.3476 -9.4597
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6 0 0.5 6S 1( 1.00) -0.5936 -0.2968 -8.0765
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Averaged results
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1 0 1S 1( 2.00) -5780.7723 -2890.3861 -78652.0312
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2 0 2S 1( 2.00) -1019.2692 -509.6346 -13867.9731
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2 1 2P 1( 6.00) -892.9352 -446.4676 -12149.0978
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3 0 3S 1( 2.00) -240.7170 -120.3585 -3275.1467
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3 1 3P 1( 6.00) -203.2570 -101.6285 -2765.4740
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4 0 4S 1( 2.00) -52.3952 -26.1976 -712.8787
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4 1 4P 1( 6.00) -39.9005 -19.9503 -542.8783
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3 2 3D 1(10.00) -158.9111 -79.4555 -2162.1122
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5 0 5S 1( 2.00) -7.9783 -3.9891 -108.5508
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5 1 5P 1( 6.00) -4.6243 -2.3122 -62.9177
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4 2 4D 1(10.00) -23.7152 -11.8576 -322.6642
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4 3 4F 1(14.00) -6.1123 -3.0562 -83.1628
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5 2 5D 1( 9.00) -0.7398 -0.3699 -10.0662
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6 0 6S 1( 1.00) -0.5936 -0.2968 -8.0765
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eps = 4.8E-15 iter = 28
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Etot = -37195.710635 Ry, -18597.855318 Ha, -506077.399763 eV
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Ekin = 42570.351354 Ry, 21285.175677 Ha, 579203.686448 eV
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Encl = -93312.350375 Ry, -46656.175188 Ha,-1269589.176734 eV
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Eh = 14571.875048 Ry, 7285.937524 Ha, 198262.017530 eV
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Exc = -1025.586662 Ry, -512.793331 Ha, -13953.927007 eV
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Evxt = 0.000000 Ry, 0.000000 Ha, 0.000000 eV
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Epseu= 0.000000 Ry, 0.000000 Ha, 0.000000 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) = 0.0612
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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) = 0.0459
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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) = 0.0526
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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) = 0.1601
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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) = 0.1748
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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) = 0.3890
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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) = 0.3842
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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) = 0.4141
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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) = 0.1361
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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) = 0.1413
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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> = 0.9406 <r2> = 0.9932 r(max) = 0.8550
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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) = 0.9101
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s(5P/5P) = 1.000000 <r> = 1.1146 <r2> = 1.4068 r(max) = 0.9933
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s(4D/4D) = 1.000000 <r> = 0.4564 <r2> = 0.2410 r(max) = 0.4089
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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) = 0.4193
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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) = 0.3794
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s(4F/4F) = 1.000000 <r> = 0.5067 <r2> = 0.3114 r(max) = 0.3794
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s(5D/5D) = 1.000000 <r> = 1.5546 <r2> = 2.8991 r(max) = 1.1982
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s(5D/5D) = 1.000000 <r> = 1.6314 <r2> = 3.2195 r(max) = 1.2439
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s(6S/6S) = 1.000000 <r> = 2.9183 <r2> = 9.9219 r(max) = 2.2951
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-------------------- End of All-electron run ----------------------
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