Program LD1 v.4.0 starts ... Today is 7May2008 at 10:47:12 Parallel version (MPI) Number of processors in use: 1 --------------------------- All-electron run ---------------------------- Ne atomic number is 10.00 dft =OEP lsd =0 sic =0 latt =0 beta=0.30 tr2=1.0E-14 mesh = 401 r(mesh) = 40.34288 xmin = -4.00 dx = 0.02500 1 Ry = 13.60569193 eV n l nl e(Ry) e(Ha) e(eV) 1 0 1S 1( 2.00) -61.6397 -30.8199 -838.6511 2 0 2S 1( 2.00) -3.4362 -1.7181 -46.7524 2 1 2P 1( 6.00) -1.7014 -0.8507 -23.1488 OEP WARNING: printed eigenvalues were shifted by shift : -0.0779 -0.0389 -1.0598 eps = 7.1E-15 iter = 21 Etot = -257.090829 Ry, -128.545414 Ha, -3497.898617 eV Ekin = 257.091039 Ry, 128.545520 Ha, 3497.901478 eV Encl = -622.266060 Ry, -311.133030 Ha, -8466.360306 eV Eh = 132.294230 Ry, 66.147115 Ha, 1799.954541 eV Exc = -24.210039 Ry, -12.105019 Ha, -329.394331 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.1579 = 0.0336 r(max) = 0.1025 s(1S/2S) = 0.000000 s(2S/2S) = 1.000000 = 0.8941 = 0.9712 r(max) = 0.6855 s(2P/2P) = 1.000000 = 0.9645 = 1.2269 r(max) = 0.6360 ------------------------ End of All-electron run ------------------------