mirror of https://gitlab.com/QEF/q-e.git
81 lines
3.7 KiB
Plaintext
81 lines
3.7 KiB
Plaintext
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Program LD1 v.4.0 starts ...
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Today is 7May2008 at 10:47: 4
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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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Fe
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dirac relativistic calculation
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atomic number is 26.00
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dft =NOX-NOC lsd =0 sic =1 latt =0 beta=0.20 tr2=1.0E-14
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mesh =1807 r(mesh) = 179.45123 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) -527.1759 -263.5880 -7172.5934
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2 0 0.5 2S 1( 2.00) -61.2965 -30.6483 -833.9814
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2 1 0.5 2P 1( 2.00) -53.7129 -26.8565 -730.8014
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2 1 1.5 2P 1( 4.00) -52.7805 -26.3902 -718.1147
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3 0 0.5 3S 1( 2.00) -7.0878 -3.5439 -96.4349
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3 1 0.5 3P 1( 2.00) -4.6811 -2.3405 -63.6893
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3 1 1.5 3P 1( 4.00) -4.5612 -2.2806 -62.0587
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3 2 1.5 3D 1( 4.00) -0.7507 -0.3754 -10.2139
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3 2 2.5 3D 1( 2.00) -0.7355 -0.3678 -10.0074
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4 0 0.5 4S 1( 2.00) -0.4890 -0.2445 -6.6535
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Averaged results
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1 0 1S 1( 2.00) -527.1759 -263.5880 -7172.5934
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2 0 2S 1( 2.00) -61.2965 -30.6483 -833.9814
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2 1 2P 1( 6.00) -53.0913 -26.5456 -722.3436
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3 0 3S 1( 2.00) -7.0878 -3.5439 -96.4349
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3 1 3P 1( 6.00) -4.6012 -2.3006 -62.6023
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3 2 3D 1( 6.00) -0.7416 -0.3708 -10.0900
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4 0 4S 1( 2.00) -0.4890 -0.2445 -6.6535
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eps = 6.0E-16 iter = 76
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Etot = -2510.735341 Ry, -1255.367671 Ha, -34160.291574 eV
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Ekin = 2547.562793 Ry, 1273.781397 Ha, 34661.354536 eV
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Encl = -6026.306208 Ry, -3013.153104 Ha, -81992.065739 eV
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Eh = 1043.494818 Ry, 521.747409 Ha, 14197.469024 eV
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Exc = -75.486745 Ry, -37.743372 Ha, -1027.049394 eV
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SIC information:
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Esich= -75.486745 Ry, -37.743372 Ha, -1027.049394 eV
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Esicxc= 0.000000 Ry, 0.000000 Ha, 0.000000 eV
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Esictot= -75.486745 Ry, -37.743372 Ha, -1027.049394 eV
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tot-Exc= 0.000000 Ry, 0.000000 Ha, 0.000000 eV
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int-Exc= 0.000000 Ry, 0.000000 Ha, 0.000000 eV
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int-Eh= 968.008073 Ry, 484.004037 Ha, 13170.419629 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.0583 <r2> = 0.0046 r(max) = 0.0382
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s(1S/2S) = 0.008353
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s(1S/3S) = 0.002914
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s(1S/4S) = 0.000636
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s(2S/2S) = 1.000000 <r> = 0.2701 <r2> = 0.0861 r(max) = 0.2254
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s(2S/3S) = 0.013272
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s(2S/4S) = 0.002819
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s(2P/2P) = 1.000000 <r> = 0.2353 <r2> = 0.0681 r(max) = 0.1801
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s(2P/3P) = 0.018505
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s(2P/2P) = 1.000000 <r> = 0.2384 <r2> = 0.0697 r(max) = 0.1816
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s(2P/3P) = 0.018472
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s(3S/3S) = 1.000000 <r> = 0.8275 <r2> = 0.7922 r(max) = 0.7131
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s(3S/4S) = 0.025800
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s(3P/3P) = 1.000000 <r> = 0.8753 <r2> = 0.9062 r(max) = 0.7246
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s(3P/3P) = 1.000000 <r> = 0.8859 <r2> = 0.9283 r(max) = 0.7363
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s(3D/3D) = 1.000000 <r> = 1.2412 <r2> = 2.0860 r(max) = 0.7422
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s(3D/3D) = 1.000000 <r> = 1.2524 <r2> = 2.1270 r(max) = 0.7482
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s(4S/4S) = 1.000000 <r> = 3.4042 <r2> = 13.5137 r(max) = 2.7344
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------------------------ End of All-electron run ------------------------
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