mirror of https://gitlab.com/QEF/q-e.git
59 lines
2.4 KiB
Plaintext
59 lines
2.4 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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atomic number is 29.00
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dft =NOX-NOC lsd =0 sic =1 latt =0 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
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n l nl e(Ry) e(Ha) e(eV)
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1 0 1S 1( 2.00) -657.9155 -328.9578 -8951.3956
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2 0 2S 1( 2.00) -78.4765 -39.2382 -1067.7265
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2 1 2P 1( 6.00) -69.8652 -34.9326 -950.5642
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3 0 3S 1( 2.00) -8.9908 -4.4954 -122.3254
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3 1 3P 1( 6.00) -6.0808 -3.0404 -82.7341
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3 2 3D 1(10.00) -1.1993 -0.5996 -16.3172
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eps = 2.6E-15 iter = 78
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Etot = -3235.783850 Ry, -1617.891925 Ha, -44025.078221 eV
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Ekin = 3235.783853 Ry, 1617.891927 Ha, 44025.078258 eV
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Encl = -7748.917002 Ry, -3874.458501 Ha, -105429.377520 eV
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Eh = 1364.767724 Ry, 682.383862 Ha, 18568.609204 eV
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Exc = -87.418425 Ry, -43.709213 Ha, -1189.388163 eV
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SIC information:
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Esich= -87.418425 Ry, -43.709213 Ha, -1189.388163 eV
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Esicxc= 0.000000 Ry, 0.000000 Ha, 0.000000 eV
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Esictot= -87.418425 Ry, -43.709213 Ha, -1189.388163 eV
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tot-Exc= 0.000000 Ry, 0.000000 Ha, 0.000000 eV
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int-Exc= 0.000000 Ry, 0.000000 Ha, 0.000000 eV
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int-Eh= 1277.349298 Ry, 638.674649 Ha, 17379.221041 eV
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normalization and overlap integrals
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s(1S/1S) = 1.000000 <r> = 0.0527 <r2> = 0.0037 r(max) = 0.0348
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s(1S/2S) = 0.007392
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s(1S/3S) = 0.002567
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s(2S/2S) = 1.000000 <r> = 0.2411 <r2> = 0.0684 r(max) = 0.2020
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s(2S/3S) = 0.011427
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s(2P/2P) = 1.000000 <r> = 0.2090 <r2> = 0.0535 r(max) = 0.1602
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s(2P/3P) = 0.015716
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s(3S/3S) = 1.000000 <r> = 0.7346 <r2> = 0.6248 r(max) = 0.6343
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s(3P/3P) = 1.000000 <r> = 0.7705 <r2> = 0.7039 r(max) = 0.6343
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s(3D/3D) = 1.000000 <r> = 1.1147 <r2> = 1.7449 r(max) = 0.6192
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------------------------ End of All-electron run ------------------------
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