mirror of https://gitlab.com/QEF/q-e.git
45 lines
1.6 KiB
Plaintext
45 lines
1.6 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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H
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atomic number is 1.00
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dft =PW91 lsd =0 sic =1 latt =0 beta=0.20 tr2=1.0E-14
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mesh =1451 r(mesh) = 99.48432 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) -1.0000 -0.5000 -13.6057
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eps = 7.7E-16 iter = 78
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Etot = -1.000000 Ry, -0.500000 Ha, -13.605691 eV
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Ekin = 1.000000 Ry, 0.500000 Ha, 13.605692 eV
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Encl = -2.000000 Ry, -1.000000 Ha, -27.211383 eV
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Eh = 0.625000 Ry, 0.312500 Ha, 8.503557 eV
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Exc = -0.625000 Ry, -0.312500 Ha, -8.503557 eV
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SIC information:
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Esich= -0.625000 Ry, -0.312500 Ha, -8.503557 eV
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Esicxc= 0.540575 Ry, 0.270288 Ha, 7.354903 eV
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Esictot= -0.084425 Ry, -0.042212 Ha, -1.148655 eV
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tot-Exc= -0.540575 Ry, -0.270288 Ha, -7.354903 eV
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int-Exc= 0.000000 Ry, 0.000000 Ha, 0.000000 eV
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int-Eh= 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> = 1.5000 <r2> = 3.0000 r(max) = 1.0000
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------------------------ End of All-electron run ------------------------
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