Program LD1 v.4.0 starts ... Today is 7May2008 at 10:47: 6 Parallel version (MPI) Number of processors in use: 1 --------------------------- All-electron run ---------------------------- Cu + atomic number is 29.00 dft =NOX-NOC lsd =0 sic =1 latt =0 beta=0.20 tr2=1.0E-14 mesh =1747 r(mesh) = 99.55439 xmin = -6.00 dx = 0.00800 1 Ry = 13.60569193 eV n l nl e(Ry) e(Ha) e(eV) 1 0 1S 1( 2.00) -657.9155 -328.9578 -8951.3956 2 0 2S 1( 2.00) -78.4765 -39.2382 -1067.7265 2 1 2P 1( 6.00) -69.8652 -34.9326 -950.5642 3 0 3S 1( 2.00) -8.9908 -4.4954 -122.3254 3 1 3P 1( 6.00) -6.0808 -3.0404 -82.7341 3 2 3D 1(10.00) -1.1993 -0.5996 -16.3172 eps = 2.6E-15 iter = 78 Etot = -3235.783850 Ry, -1617.891925 Ha, -44025.078221 eV Ekin = 3235.783853 Ry, 1617.891927 Ha, 44025.078258 eV Encl = -7748.917002 Ry, -3874.458501 Ha, -105429.377520 eV Eh = 1364.767724 Ry, 682.383862 Ha, 18568.609204 eV Exc = -87.418425 Ry, -43.709213 Ha, -1189.388163 eV SIC information: Esich= -87.418425 Ry, -43.709213 Ha, -1189.388163 eV Esicxc= 0.000000 Ry, 0.000000 Ha, 0.000000 eV Esictot= -87.418425 Ry, -43.709213 Ha, -1189.388163 eV tot-Exc= 0.000000 Ry, 0.000000 Ha, 0.000000 eV int-Exc= 0.000000 Ry, 0.000000 Ha, 0.000000 eV int-Eh= 1277.349298 Ry, 638.674649 Ha, 17379.221041 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.0527 = 0.0037 r(max) = 0.0348 s(1S/2S) = 0.007392 s(1S/3S) = 0.002567 s(2S/2S) = 1.000000 = 0.2411 = 0.0684 r(max) = 0.2020 s(2S/3S) = 0.011427 s(2P/2P) = 1.000000 = 0.2090 = 0.0535 r(max) = 0.1602 s(2P/3P) = 0.015716 s(3S/3S) = 1.000000 = 0.7346 = 0.6248 r(max) = 0.6343 s(3P/3P) = 1.000000 = 0.7705 = 0.7039 r(max) = 0.6343 s(3D/3D) = 1.000000 = 1.1147 = 1.7449 r(max) = 0.6192 ------------------------ End of All-electron run ------------------------