mirror of https://gitlab.com/QEF/q-e.git
59 lines
2.5 KiB
Plaintext
59 lines
2.5 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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F
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scalar relativistic calculation
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atomic number is 9.00
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dft =LDA lsd =1 sic =1 latt =0 beta=0.20 tr2=1.0E-14
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mesh =1601 r(mesh) = 99.76081 xmin = -6.00 dx = 0.00800
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1 Ry = 13.60569193 eV, c = 137.03599966
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n l nl e(Ry) e(Ha) e(eV)
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1 0 1S 1( 1.00) -52.7206 -26.3603 -717.3008
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2 0 2S 1( 1.00) -2.8381 -1.4190 -38.6137
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2 1 2P 1( 3.00) -1.5041 -0.7521 -20.4644
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1 0 1S 2( 1.00) -52.6640 -26.3320 -716.5297
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2 0 2S 2( 1.00) -2.7162 -1.3581 -36.9560
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2 1 2P 2( 2.00) -1.3724 -0.6862 -18.6727
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eps = 2.8E-15 iter = 58
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Etot = -200.174383 Ry, -100.087192 Ha, -2723.510989 eV
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Total magnetization: 1.00 Bohr mag.
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Ekin = 200.023981 Ry, 100.011991 Ha, 2721.464665 eV
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Encl = -479.088721 Ry, -239.544361 Ha, -6518.333552 eV
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Eh = 100.121087 Ry, 50.060543 Ha, 1362.216665 eV
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Exc = -21.230730 Ry, -10.615365 Ha, -288.858767 eV
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SIC information:
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Esich= -16.844930 Ry, -8.422465 Ha, -229.186930 eV
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Esicxc= 15.058399 Ry, 7.529200 Ha, 204.879941 eV
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Esictot= -1.786531 Ry, -0.893265 Ha, -24.306989 eV
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tot-Exc= -19.444199 Ry, -9.722099 Ha, -264.551778 eV
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int-Exc= -4.385799 Ry, -2.192900 Ha, -59.671837 eV
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int-Eh= 83.276157 Ry, 41.638078 Ha, 1133.029735 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.1760 <r2> = 0.0417 r(max) = 0.1147
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s(1S/2S) = 0.007235
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s(2S/2S) = 1.000000 <r> = 1.0081 <r2> = 1.2381 r(max) = 0.7701
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s(2P/2P) = 1.000000 <r> = 1.0643 <r2> = 1.4922 r(max) = 0.6996
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s(1S/1S) = 1.000000 <r> = 0.1758 <r2> = 0.0416 r(max) = 0.1147
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s(1S/2S) = 0.007130
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s(2S/2S) = 1.000000 <r> = 1.0199 <r2> = 1.2702 r(max) = 0.7701
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s(2P/2P) = 1.000000 <r> = 1.0980 <r2> = 1.5997 r(max) = 0.7109
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------------------------ End of All-electron run ------------------------
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