Program LD1 v.4.0 starts ... Today is 7May2008 at 13:29:10 Parallel version (MPI) Number of processors in use: 1 --------------------------- All-electron run ---------------------------- S scalar relativistic calculation atomic number is 16.00 dft =LDA lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh = 475 r(mesh) = 58.99256 xmin = -5.00 dx = 0.02500 1 Ry = 13.60569193 eV, c = 137.03599966 n l nl e(Ry) e(Ha) e(eV) 1 0 1S 1( 2.00) -176.1669 -88.0834 -2396.8722 2 0 2S 1( 2.00) -15.4913 -7.7457 -210.7701 2 1 2P 1( 6.00) -11.5040 -5.7520 -156.5201 3 0 3S 1( 2.00) -1.2702 -0.6351 -17.2818 3 1 3P 1( 4.00) -0.5228 -0.2614 -7.1124 eps = 6.5E-15 iter = 22 Etot = -795.601878 Ry, -397.800939 Ha, -10824.714055 eV Ekin = 797.903976 Ry, 398.951988 Ha, 10856.035693 eV Encl = -1899.302245 Ry, -949.651122 Ha, -25841.321222 eV Eh = 354.213519 Ry, 177.106760 Ha, 4819.320018 eV Exc = -48.417129 Ry, -24.208565 Ha, -658.748544 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.0972 = 0.0127 r(max) = 0.0641 s(1S/2S) = -0.001060 s(1S/3S) = -0.000329 s(2S/2S) = 1.000000 = 0.4811 = 0.2755 r(max) = 0.3877 s(2S/3S) = -0.000170 s(2P/2P) = 1.000000 = 0.4434 = 0.2461 r(max) = 0.3254 s(2P/3P) = -0.000119 s(3S/3S) = 1.000000 = 1.6940 = 3.3478 r(max) = 1.4225 s(3P/3P) = 1.000000 = 2.0724 = 5.1847 r(max) = 1.6119 ------------------------ End of All-electron run ------------------------ Computing logarithmic derivative in 2.49675 Computing logarithmic derivative in 2.49675 Computing the partial wave expansion no projector for channel: 0 no projector for channel: 1 no projector for channel: 2 ---------------------- Testing the pseudopotential ---------------------- S scalar relativistic calculation atomic number is 16.00 valence charge is 6.00 dft =LDA lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh = 475 r(mesh) = 58.99256 xmin = -5.00 dx = 0.02500 n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry) 1 0 3S 1( 2.00) -1.27019 -1.26940 -0.00079 2 1 3P 1( 4.00) -0.52275 -0.52284 0.00009 eps = 6.7E-15 iter = 9 Etot = -795.601878 Ry, -397.800939 Ha, -10824.714055 eV Etotps = -20.149512 Ry, -10.074756 Ha, -274.148050 eV Ekin = 7.290721 Ry, 3.645360 Ha, 99.195300 eV Encl = -44.934122 Ry, -22.467061 Ha, -611.359826 eV Ehrt = 16.763849 Ry, 8.381925 Ha, 228.083771 eV Ecxc = -4.073111 Ry, -2.036556 Ha, -55.417494 eV Epseu= 4.803151 Ry, 2.401576 Ha, 65.350198 eV ---------------------- End of pseudopotential test ----------------------