mirror of https://gitlab.com/QEF/q-e.git
53 lines
2.2 KiB
Plaintext
53 lines
2.2 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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C
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atomic number is 6.00
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dft =OEP lsd =1 sic =0 latt =0 beta=0.20 tr2=1.0E-14
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mesh =1437 r(mesh) = 40.29553 xmin = -6.00 dx = 0.00800
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1 Ry = 13.60569193 eV
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n l nl e(Ry) e(Ha) e(eV)
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1 0 1S 1( 1.00) -20.5291 -10.2645 -279.3122
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2 0 2S 1( 1.00) -1.5168 -0.7584 -20.6373
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2 1 2P 1( 2.00) -0.8705 -0.4352 -11.8434
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1 0 1S 2( 1.00) -20.6833 -10.3417 -281.4109
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2 0 2S 2( 1.00) -1.1645 -0.5822 -15.8437
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2 1 2P 2( 0.00) -0.5586 -0.2793 -7.6000
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OEP WARNING: printed eigenvalues were shifted by
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spin 1 shift : -0.0497 -0.0248 -0.6762
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spin 2 shift : -0.0416 -0.0208 -0.5665
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eps = 3.0E-15 iter = 34
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Etot = -75.377824 Ry, -37.688912 Ha, -1025.567449 eV
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Total magnetization: 2.00 Bohr mag.
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Ekin = 75.378196 Ry, 37.689098 Ha, 1025.572508 eV
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Encl = -176.283970 Ry, -88.141985 Ha, -2398.465384 eV
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Eh = 35.620666 Ry, 17.810333 Ha, 484.643808 eV
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Exc = -10.092716 Ry, -5.046358 Ha, -137.318381 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.2702 <r2> = 0.0989 r(max) = 0.1749
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s(1S/2S) = 0.000000
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s(2S/2S) = 1.000000 <r> = 1.5459 <r2> = 2.8694 r(max) = 1.2120
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s(2P/2P) = 1.000000 <r> = 1.7063 <r2> = 3.7089 r(max) = 1.2023
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s(1S/1S) = 1.000000 <r> = 0.2685 <r2> = 0.0974 r(max) = 0.1749
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s(1S/2S) = 0.000000
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s(2S/2S) = 1.000000 <r> = 1.6433 <r2> = 3.2906 r(max) = 1.2414
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s(2P/2P) = 1.000000 <r> = 2.0071 <r2> = 5.3136 r(max) = 1.2921
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------------------------ End of All-electron run ------------------------
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