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 ---------------------------- H atomic number is 1.00 dft =PW91 lsd =0 sic =1 latt =0 beta=0.20 tr2=1.0E-14 mesh =1451 r(mesh) = 99.48432 xmin = -7.00 dx = 0.00800 1 Ry = 13.60569193 eV n l nl e(Ry) e(Ha) e(eV) 1 0 1S 1( 1.00) -1.0000 -0.5000 -13.6057 eps = 7.7E-16 iter = 78 Etot = -1.000000 Ry, -0.500000 Ha, -13.605691 eV Ekin = 1.000000 Ry, 0.500000 Ha, 13.605692 eV Encl = -2.000000 Ry, -1.000000 Ha, -27.211383 eV Eh = 0.625000 Ry, 0.312500 Ha, 8.503557 eV Exc = -0.625000 Ry, -0.312500 Ha, -8.503557 eV SIC information: Esich= -0.625000 Ry, -0.312500 Ha, -8.503557 eV Esicxc= 0.540575 Ry, 0.270288 Ha, 7.354903 eV Esictot= -0.084425 Ry, -0.042212 Ha, -1.148655 eV tot-Exc= -0.540575 Ry, -0.270288 Ha, -7.354903 eV int-Exc= 0.000000 Ry, 0.000000 Ha, 0.000000 eV int-Eh= 0.000000 Ry, 0.000000 Ha, 0.000000 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 1.5000 = 3.0000 r(max) = 1.0000 ------------------------ End of All-electron run ------------------------