Program LD1 v.4.0 starts ... Today is 7May2008 at 10:51:26 Parallel version (MPI) Number of processors in use: 1 --------------------------- All-electron run ---------------------------- Si atomic number is 14.00 dft =PBE lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14 mesh =1141 r(mesh) = 100.57892 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) -131.2457 -65.6229 -1785.6891 2 0 2S 1( 2.00) -10.5306 -5.2653 -143.2764 2 1 2P 1( 6.00) -7.3521 -3.6760 -100.0298 3 0 3S 1( 2.00) -1.0791 -0.5395 -14.6813 3 1 3P 1( 1.50) -0.5650 -0.2825 -7.6873 eps = 3.9E-15 iter = 14 Etot = -578.191762 Ry, -289.095881 Ha, -7866.698987 eV Ekin = 577.344425 Ry, 288.672212 Ha, 7855.170378 eV Encl = -1373.995425 Ry, -686.997713 Ha, -18694.158469 eV Eh = 259.432642 Ry, 129.716321 Ha, 3529.760602 eV Exc = -40.973403 Ry, -20.486701 Ha, -557.471498 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.1116 = 0.0168 r(max) = 0.0732 s(1S/2S) = 0.000000 s(1S/3S) = 0.000000 s(2S/2S) = 1.000000 = 0.5698 = 0.3880 r(max) = 0.4543 s(2S/3S) = 0.000000 s(2P/2P) = 1.000000 = 0.5380 = 0.3652 r(max) = 0.3861 s(2P/3P) = 0.000000 s(3S/3S) = 1.000000 = 2.1161 = 5.1891 r(max) = 1.7744 s(3P/3P) = 1.000000 = 2.6046 = 8.0353 r(max) = 2.0874 ------------------------ End of All-electron run ------------------------ --------------------- Generating NC pseudopotential --------------------- Generating local pot.: lloc=1, matching radius rcloc = 2.4000 Wfc 3S rcut= 2.425 Using Troullier-Martins method The bmat matrix 0.20759 ------------------- End of pseudopotential generation ------------------- --------------------------- All-electron run ---------------------------- Si atomic number is 14.00 dft =PBE lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14 mesh =1141 r(mesh) = 100.57892 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) -131.2457 -65.6229 -1785.6891 2 0 2S 1( 2.00) -10.5306 -5.2653 -143.2764 2 1 2P 1( 6.00) -7.3521 -3.6760 -100.0298 3 0 3S 1( 2.00) -1.0791 -0.5395 -14.6813 3 1 3P 1( 1.50) -0.5650 -0.2825 -7.6873 eps = 3.9E-15 iter = 14 Etot = -578.191762 Ry, -289.095881 Ha, -7866.698987 eV Ekin = 577.344425 Ry, 288.672212 Ha, 7855.170378 eV Encl = -1373.995425 Ry, -686.997713 Ha, -18694.158469 eV Eh = 259.432642 Ry, 129.716321 Ha, 3529.760602 eV Exc = -40.973403 Ry, -20.486701 Ha, -557.471498 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.1116 = 0.0168 r(max) = 0.0732 s(1S/2S) = 0.000000 s(1S/3S) = 0.000000 s(2S/2S) = 1.000000 = 0.5698 = 0.3880 r(max) = 0.4543 s(2S/3S) = 0.000000 s(2P/2P) = 1.000000 = 0.5380 = 0.3652 r(max) = 0.3861 s(2P/3P) = 0.000000 s(3S/3S) = 1.000000 = 2.1161 = 5.1891 r(max) = 1.7744 s(3P/3P) = 1.000000 = 2.6046 = 8.0353 r(max) = 2.0874 ------------------------ End of All-electron run ------------------------ Computing logarithmic derivative in 1.49887 Computing logarithmic derivative in 1.49887 Computing the partial wave expansion no projector for channel: 1 no projector for channel: 2 ---------------------- Testing the pseudopotential ---------------------- Si atomic number is 14.00 valence charge is 4.00 dft =PBE lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14 mesh =1141 r(mesh) = 100.57892 xmin = -7.00 dx = 0.01250 n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry) 1 0 3S 1( 2.00) -1.07906 -1.07906 0.00000 2 1 3P 1( 1.50) -0.56500 -0.56500 0.00000 eps = 2.2E-16 iter = 6 Etot = -578.191762 Ry, -289.095881 Ha, -7866.698987 eV Etotps = -7.270503 Ry, -3.635251 Ha, -98.920220 eV Ekin = 2.255438 Ry, 1.127719 Ha, 30.686794 eV Encl = -12.964927 Ry, -6.482464 Ha, -176.396806 eV Ehrt = 4.774157 Ry, 2.387078 Ha, 64.955705 eV Ecxc = -1.750360 Ry, -0.875180 Ha, -23.814854 eV Epseu= 0.415190 Ry, 0.207595 Ha, 5.648941 eV ---------------------- End of pseudopotential test ----------------------