program ld1 starts. version 3.2.3 today is 15May2008 at 16:17:57 --------------------------- All-electron run ---------------------------- Fe atomic number is 26.00 dft =BLYP lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1191 r(mesh) = 101.18024 xmin = -7.00 dx = 0.01250 n l nl e(Ry) e(Ha) e(eV) 1 0 1S 1( 2.00) -509.7451 -254.8726 -6935.4903 2 0 2S 1( 2.00) -59.2629 -29.6314 -806.3188 2 1 2P 1( 6.00) -51.1573 -25.5787 -696.0362 3 0 3S 1( 2.00) -6.7358 -3.3679 -91.6462 3 1 3P 1( 6.00) -4.3675 -2.1838 -59.4234 3 2 3D 1( 6.00) -0.5638 -0.2819 -7.6716 4 0 4S 1( 2.00) -0.3770 -0.1885 -5.1297 eps = 8.1E-15 iter = 29 Etot = -2527.231948 Ry, -1263.615974 Ha, -34385.012441 eV Ekin = 2525.367969 Ry, 1262.683984 Ha, 34359.651509 eV Encl = -6012.726641 Ry, -3006.363321 Ha, -81807.956137 eV Eh = 1070.984790 Ry, 535.492395 Ha, 14571.604851 eV Exc = -110.858065 Ry, -55.429033 Ha, -1508.312664 eV Evxt = 0.000000 Ry, 0.000000 Ha, 0.000000 eV Epseu= 0.000000 Ry, 0.000000 Ha, 0.000000 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.0591 = 0.0047 r(max) = 0.0389 s(1S/2S) = 0.000000 s(1S/3S) = 0.000000 s(1S/4S) = 0.000000 s(2S/2S) = 1.000000 = 0.2701 = 0.0861 r(max) = 0.2241 s(2S/3S) = 0.000000 s(2S/4S) = 0.000000 s(2P/2P) = 1.000000 = 0.2367 = 0.0688 r(max) = 0.1812 s(2P/3P) = 0.000000 s(3S/3S) = 1.000000 = 0.8196 = 0.7759 r(max) = 0.7078 s(3S/4S) = 0.000000 s(3P/3P) = 1.000000 = 0.8614 = 0.8762 r(max) = 0.7167 s(3D/3D) = 1.000000 = 1.1339 = 1.7400 r(max) = 0.7078 s(4S/4S) = 1.000000 = 3.0231 = 10.6736 r(max) = 2.4095 ------------------------ End of All-electron run ------------------------ --------------------- Generating NC pseudopotential --------------------- Generating local pot.: lloc=2, matching radius rcloc = 1.2000 Wfc 3P rcut= 0.800 Using Troullier-Martins method This function has 0 nodes for 0 < r < 0.792 Wfc 4S rcut= 2.650 Using Troullier-Martins method This function has 0 nodes for 0 < r < 2.630 ------------------- End of pseudopotential generation ------------------- --------------------------- All-electron run ---------------------------- Fe atomic number is 26.00 dft =BLYP lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1191 r(mesh) = 101.18024 xmin = -7.00 dx = 0.01250 n l nl e(Ry) e(Ha) e(eV) 1 0 1S 1( 2.00) -509.7451 -254.8726 -6935.4903 2 0 2S 1( 2.00) -59.2629 -29.6314 -806.3188 2 1 2P 1( 6.00) -51.1573 -25.5787 -696.0362 3 0 3S 1( 2.00) -6.7358 -3.3679 -91.6462 3 1 3P 1( 6.00) -4.3675 -2.1838 -59.4234 3 2 3D 1( 6.00) -0.5638 -0.2819 -7.6716 4 0 4S 1( 2.00) -0.3770 -0.1885 -5.1297 eps = 8.1E-15 iter = 29 Etot = -2527.231948 Ry, -1263.615974 Ha, -34385.012441 eV Ekin = 2525.367969 Ry, 1262.683984 Ha, 34359.651509 eV Encl = -6012.726641 Ry, -3006.363321 Ha, -81807.956137 eV Eh = 1070.984790 Ry, 535.492395 Ha, 14571.604851 eV Exc = -110.858065 Ry, -55.429033 Ha, -1508.312664 eV Evxt = 0.000000 Ry, 0.000000 Ha, 0.000000 eV Epseu= 0.000000 Ry, 0.000000 Ha, 0.000000 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.0591 = 0.0047 r(max) = 0.0389 s(1S/2S) = 0.000000 s(1S/3S) = 0.000000 s(1S/4S) = 0.000000 s(2S/2S) = 1.000000 = 0.2701 = 0.0861 r(max) = 0.2241 s(2S/3S) = 0.000000 s(2S/4S) = 0.000000 s(2P/2P) = 1.000000 = 0.2367 = 0.0688 r(max) = 0.1812 s(2P/3P) = 0.000000 s(3S/3S) = 1.000000 = 0.8196 = 0.7759 r(max) = 0.7078 s(3S/4S) = 0.000000 s(3P/3P) = 1.000000 = 0.8614 = 0.8762 r(max) = 0.7167 s(3D/3D) = 1.000000 = 1.1339 = 1.7400 r(max) = 0.7078 s(4S/4S) = 1.000000 = 3.0231 = 10.6736 r(max) = 2.4095 ------------------------ End of All-electron run ------------------------ Computing logarithmic derivative in 2.48600 from run_pseudo : info # -1 convergence not achieved Computing logarithmic derivative in 2.48600 ---------------------- Testing the pseudopotential ---------------------- Fe atomic number is 26.00 valence charge is 14.00 dft =BLYP lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1191 r(mesh) = 101.18024 xmin = -7.00 dx = 0.01250 n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry) 2 1 3P 1( 6.00) -4.36750 -4.36833 0.00082 1 0 4S 1( 2.00) -0.37702 -0.37709 0.00006 3 2 3D 1( 6.00) -0.56385 -0.56385 0.00000 eps = 3.3E-05 iter =201 Etot = -2527.231948 Ry, -1263.615974 Ha, -34385.012441 eV Etotps = -176.906831 Ry, -88.453415 Ha, -2406.958961 eV dEtot_ae = 0.000000 Ry dEtot_ps = 0.000000 Ry, Delta E= 0.000000 Ekin = 120.274591 Ry, 60.137296 Ha, 1636.432035 eV Encl = -457.181009 Ry, -228.590504 Ha, -6220.313370 eV Ehrt = 152.649553 Ry, 76.324777 Ha, 2076.919289 eV Ecxc = -20.666507 Ry, -10.333253 Ha, -281.184360 eV Evxt = 0.000000 Ry, 0.000000 Ha, 0.000000 eV Epseu= 28.016540 Ry, 14.008270 Ha, 381.187445 eV ---------------------- End of pseudopotential test ----------------------