Program LD1 v.4.0 starts ... Today is 7May2008 at 13:29:14 Parallel version (MPI) Number of processors in use: 1 Message from routine read_pseudo_upf: obsolete ADDINFO section ignored --------------------------- All-electron run ---------------------------- O atomic number is 8.00 dft = SLA PW PBE PBE lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14 mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250 1 Ry = 13.60569193 eV n l nl e(Ry) e(Ha) e(eV) 1 0 1S 1( 2.00) -37.7973 -18.8987 -514.2587 2 0 2S 1( 2.00) -1.7577 -0.8788 -23.9147 2 1 2P 1( 4.00) -0.6643 -0.3321 -9.0378 eps = 2.6E-15 iter = 15 Etot = -149.890997 Ry, -74.945499 Ha, -2039.370729 eV Ekin = 149.468654 Ry, 74.734327 Ha, 2033.624453 eV Encl = -355.645040 Ry, -177.822520 Ha, -4838.796856 eV Eh = 72.821009 Ry, 36.410504 Ha, 990.780211 eV Exc = -16.535619 Ry, -8.267809 Ha, -224.978537 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.1997 = 0.0539 r(max) = 0.1298 s(1S/2S) = 0.000000 s(2S/2S) = 1.000000 = 1.1407 = 1.5839 r(max) = 0.8677 s(2P/2P) = 1.000000 = 1.2656 = 2.1371 r(max) = 0.8151 ------------------------ End of All-electron run ------------------------ Computing logarithmic derivative in 1.49455 Computing logarithmic derivative in 1.49455 Computing the partial wave expansion no projector for channel: 2 ---------------------- Testing the pseudopotential ---------------------- O atomic number is 8.00 valence charge is 6.00 dft = SLA PW PBE PBE lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14 mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250 n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry) 1 0 2S 1( 2.00) -1.75770 -1.75768 -0.00002 2 1 2P 1( 4.00) -0.66426 -0.66425 -0.00002 eps = 1.3E-15 iter = 4 Etot = -149.890997 Ry, -74.945499 Ha, -2039.370729 eV Etotps = -31.376505 Ry, -15.688253 Ha, -426.899062 eV Ekin = 11.635006 Ry, 5.817503 Ha, 158.302311 eV Encl = -71.744889 Ry, -35.872444 Ha, -976.138857 eV Ehrt = 27.107853 Ry, 13.553927 Ha, 368.821097 eV Ecxc = -6.463041 Ry, -3.231521 Ha, -87.934148 eV Epseu= 8.088566 Ry, 4.044283 Ha, 110.050535 eV ---------------------- End of pseudopotential test ----------------------