mirror of https://gitlab.com/QEF/q-e.git
57 lines
2.5 KiB
Plaintext
57 lines
2.5 KiB
Plaintext
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program ld1 starts. version 3.0
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today is 27Oct2005 at 11:19:33
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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 =1119 r(mesh) = 100.25372 xmin = -6.00 dx = 0.01250
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n l nl e(Ryd) e(Ha) e(eV)
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1 0 1S 1( 2.00) -657.9155 -328.9577 -8951.4667
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2 0 2S 1( 2.00) -78.4765 -39.2382 -1067.7350
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2 1 2P 1( 6.00) -69.8652 -34.9326 -950.5718
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3 0 3S 1( 2.00) -8.9908 -4.4954 -122.3264
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3 1 3P 1( 6.00) -6.0808 -3.0404 -82.7347
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3 2 3D 1(10.00) -1.1993 -0.5996 -16.3173
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eps = 6.2E-16 iter = 73
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Etot = -3235.783836 Ry, -1617.891918 Ha, -44025.427714 eV
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Ekin = 3235.783863 Ry, 1617.891932 Ha, 44025.428085 eV
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Encl = -7748.917004 Ry, -3874.458502 Ha, -105430.214979 eV
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Eh = 1364.767731 Ry, 682.383865 Ha, 18568.756794 eV
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Exc = -87.418426 Ry, -43.709213 Ha, -1189.397614 eV
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Evxt = 0.000000 Ry, 0.000000 Ha, 0.000000 eV
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Epseu= 0.000000 Ry, 0.000000 Ha, 0.000000 eV
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SIC information:
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Esich= -87.418426 Ry, -43.709213 Ha, -1189.397614 eV
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Esicxc= 0.000000 Ry, 0.000000 Ha, 0.000000 eV
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Esictot= -87.418426 Ry, -43.709213 Ha, -1189.397614 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= 1277.349305 Ry, 638.674653 Ha, 17379.359180 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) = 0.0349
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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) = 0.2009
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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) = 0.1604
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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) = 0.6346
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s(3P/3P) = 1.000000 <r> = 0.7705 <r2> = 0.7039 r(max) = 0.6346
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s(3D/3D) = 1.000000 <r> = 1.1147 <r2> = 1.7448 r(max) = 0.6189
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-------------------- End of All-electron run ----------------------
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