Program LD1 v.4.2 starts on 24Jun2010 at 17:19:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO --------------------------- All-electron run ---------------------------- Si atomic number is 14.00 dft = SLA PZ NOGX NOGC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh = 431 r(mesh) = 61.00420 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) -130.3691 -65.1846 -1773.7621 2 0 2S 1( 2.00) -10.1489 -5.0745 -138.0832 2 1 2P 1( 6.00) -7.0288 -3.5144 -95.6312 3 0 3S 1( 2.00) -0.7966 -0.3983 -10.8387 3 1 3P 1( 2.00) -0.3071 -0.1535 -4.1777 eps = 5.5E-15 iter = 23 Etot = -576.383955 Ry, -288.191977 Ha, -7842.102524 eV Ekin = 574.976434 Ry, 287.488217 Ha, 7822.952223 eV Encl = -1375.796942 Ry, -687.898471 Ha, -18718.669353 eV Eh = 263.529976 Ry, 131.764988 Ha, 3585.507662 eV Exc = -39.093422 Ry, -19.546711 Ha, -531.893056 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.1120 = 0.0169 r(max) = 0.0732 s(1S/2S) = 0.000000 s(1S/3S) = 0.000000 s(2S/2S) = 1.000000 = 0.5725 = 0.3920 r(max) = 0.4543 s(2S/3S) = 0.000000 s(2P/2P) = 1.000000 = 0.5392 = 0.3673 r(max) = 0.3910 s(2P/3P) = 0.000000 s(3S/3S) = 1.000000 = 2.1633 = 5.4669 r(max) = 1.7967 s(3P/3P) = 1.000000 = 2.7921 = 9.3968 r(max) = 2.1403 ------------------------ End of All-electron run ------------------------ --------------------------- All-electron run ---------------------------- Si atomic number is 14.00 dft = SLA PZ NOGX NOGC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh = 431 r(mesh) = 61.00420 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) -130.5278 -65.2639 -1775.9212 2 0 2S 1( 2.00) -10.3055 -5.1528 -140.2135 2 1 2P 1( 6.00) -7.1855 -3.5928 -97.7643 3 0 3S 1( 2.00) -0.9362 -0.4681 -12.7371 3 1 3P 1( 1.75) -0.4352 -0.2176 -5.9217 eps = 7.6E-15 iter = 26 Etot = -576.291347 Ry, -288.145673 Ha, -7840.842528 eV Ekin = 574.893460 Ry, 287.446730 Ha, 7821.823312 eV Encl = -1373.604536 Ry, -686.802268 Ha, -18688.840144 eV Eh = 261.407554 Ry, 130.703777 Ha, 3556.630647 eV Exc = -38.987825 Ry, -19.493913 Ha, -530.456343 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.1120 = 0.0169 r(max) = 0.0732 s(1S/2S) = 0.000000 s(1S/3S) = 0.000000 s(2S/2S) = 1.000000 = 0.5725 = 0.3919 r(max) = 0.4543 s(2S/3S) = 0.000000 s(2P/2P) = 1.000000 = 0.5391 = 0.3672 r(max) = 0.3910 s(2P/3P) = 0.000000 s(3S/3S) = 1.000000 = 2.1380 = 5.3231 r(max) = 1.7523 s(3P/3P) = 1.000000 = 2.6887 = 8.6293 r(max) = 2.0874 ------------------------ End of All-electron run ------------------------