Program LD1 v.4.0 starts ... Today is 7May2008 at 10:47: 5 Parallel version (MPI) Number of processors in use: 1 --------------------------- All-electron run ---------------------------- He atomic number is 2.00 dft =PBE lsd =1 sic =1 latt =0 beta=0.20 tr2=1.0E-14 mesh =1539 r(mesh) = 100.56988 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) -1.8770 -0.9385 -25.5373 1 0 1S 2( 1.00) -1.8770 -0.9385 -25.5373 eps = 6.9E-15 iter = 73 Etot = -5.785260 Ry, -2.892630 Ha, -78.712459 eV Total magnetization: 0.00 Bohr mag. Ekin = 5.731257 Ry, 2.865628 Ha, 77.977711 eV Encl = -13.511472 Ry, -6.755736 Ha, -183.832928 eV Eh = 4.113936 Ry, 2.056968 Ha, 55.972940 eV Exc = -2.118979 Ry, -1.059490 Ha, -28.830182 eV SIC information: Esich= -2.056968 Ry, -1.028484 Ha, -27.986470 eV Esicxc= 2.053608 Ry, 1.026804 Ha, 27.940761 eV Esictot= -0.003360 Ry, -0.001680 Ha, -0.045709 eV tot-Exc= -2.115620 Ry, -1.057810 Ha, -28.784473 eV int-Exc= -0.062012 Ry, -0.031006 Ha, -0.843712 eV int-Eh= 2.056968 Ry, 1.028484 Ha, 27.986470 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.9236 = 1.1722 r(max) = 0.5728 s(1S/1S) = 1.000000 = 0.9236 = 1.1722 r(max) = 0.5728 ------------------------ End of All-electron run ------------------------