mirror of https://gitlab.com/QEF/q-e.git
48 lines
1.8 KiB
Plaintext
48 lines
1.8 KiB
Plaintext
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Program LD1 v.4.0 starts ...
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Today is 7May2008 at 10:47: 5
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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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He
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atomic number is 2.00
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dft =PBE lsd =1 sic =1 latt =0 beta=0.20 tr2=1.0E-14
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mesh =1539 r(mesh) = 100.56988 xmin = -7.00 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) -1.8770 -0.9385 -25.5373
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1 0 1S 2( 1.00) -1.8770 -0.9385 -25.5373
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eps = 6.9E-15 iter = 73
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Etot = -5.785260 Ry, -2.892630 Ha, -78.712459 eV
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Total magnetization: 0.00 Bohr mag.
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Ekin = 5.731257 Ry, 2.865628 Ha, 77.977711 eV
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Encl = -13.511472 Ry, -6.755736 Ha, -183.832928 eV
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Eh = 4.113936 Ry, 2.056968 Ha, 55.972940 eV
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Exc = -2.118979 Ry, -1.059490 Ha, -28.830182 eV
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SIC information:
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Esich= -2.056968 Ry, -1.028484 Ha, -27.986470 eV
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Esicxc= 2.053608 Ry, 1.026804 Ha, 27.940761 eV
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Esictot= -0.003360 Ry, -0.001680 Ha, -0.045709 eV
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tot-Exc= -2.115620 Ry, -1.057810 Ha, -28.784473 eV
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int-Exc= -0.062012 Ry, -0.031006 Ha, -0.843712 eV
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int-Eh= 2.056968 Ry, 1.028484 Ha, 27.986470 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.9236 <r2> = 1.1722 r(max) = 0.5728
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s(1S/1S) = 1.000000 <r> = 0.9236 <r2> = 1.1722 r(max) = 0.5728
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------------------------ End of All-electron run ------------------------
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