mirror of https://gitlab.com/QEF/q-e.git
66 lines
3.0 KiB
Plaintext
66 lines
3.0 KiB
Plaintext
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Program LD1 v.4.0 starts ...
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Today is 7May2008 at 10:47: 6
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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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Cu +
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dirac relativistic calculation
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atomic number is 29.00
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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 =1747 r(mesh) = 99.55439 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) -658.0725 -329.0362 -8953.5316
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2 0 0.5 2S 1( 2.00) -80.5576 -40.2788 -1096.0418
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2 1 0.5 2P 1( 2.00) -71.1799 -35.5899 -968.4516
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2 1 1.5 2P 1( 4.00) -69.6253 -34.8126 -947.3000
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3 0 0.5 3S 1( 2.00) -9.6409 -4.8205 -131.1717
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3 1 0.5 3P 1( 2.00) -6.6446 -3.3223 -90.4044
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3 1 1.5 3P 1( 4.00) -6.4469 -3.2235 -87.7150
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3 2 1.5 3D 1( 4.00) -1.4622 -0.7311 -19.8939
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3 2 2.5 3D 1( 6.00) -1.4394 -0.7197 -19.5845
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Averaged results
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1 0 1S 1( 2.00) -658.0725 -329.0362 -8953.5316
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2 0 2S 1( 2.00) -80.5576 -40.2788 -1096.0418
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2 1 2P 1( 6.00) -70.1435 -35.0717 -954.3505
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3 0 3S 1( 2.00) -9.6409 -4.8205 -131.1717
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3 1 3P 1( 6.00) -6.5128 -3.2564 -88.6115
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3 2 3D 1(10.00) -1.4485 -0.7243 -19.7083
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eps = 7.8E-15 iter = 29
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Etot = -3361.967225 Ry, -1680.983613 Ha, -45741.890346 eV
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Ekin = 3421.832249 Ry, 1710.916125 Ha, 46556.395419 eV
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Encl = -8047.906080 Ry, -4023.953040 Ha, -109497.330808 eV
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Eh = 1454.449793 Ry, 727.224897 Ha, 19788.795815 eV
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Exc = -190.343188 Ry, -95.171594 Ha, -2589.750772 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.0520 <r2> = 0.0036 r(max) = 0.0339
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s(1S/2S) = 0.000000
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s(1S/3S) = 0.000000
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s(2S/2S) = 1.000000 <r> = 0.2333 <r2> = 0.0643 r(max) = 0.1957
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s(2S/3S) = 0.000000
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s(2P/2P) = 1.000000 <r> = 0.2020 <r2> = 0.0502 r(max) = 0.1552
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s(2P/3P) = 0.000000
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s(2P/2P) = 1.000000 <r> = 0.2053 <r2> = 0.0517 r(max) = 0.1577
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s(2P/3P) = 0.000000
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s(3S/3S) = 1.000000 <r> = 0.7047 <r2> = 0.5742 r(max) = 0.6094
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s(3P/3P) = 1.000000 <r> = 0.7304 <r2> = 0.6307 r(max) = 0.6045
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s(3P/3P) = 1.000000 <r> = 0.7409 <r2> = 0.6490 r(max) = 0.6143
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s(3D/3D) = 1.000000 <r> = 0.9444 <r2> = 1.2137 r(max) = 0.5855
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s(3D/3D) = 1.000000 <r> = 0.9529 <r2> = 1.2378 r(max) = 0.5902
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------------------------ End of All-electron run ------------------------
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