Program LD1 v.4.2CVS starts on 8Feb2010 at 15:39: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "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 Parallel version (MPI), running on 1 processors --------------------------- All-electron run ---------------------------- Si atomic number is 14.00 dft =PBE lsd =0 sic =0 latt =0 beta=0.20 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) -130.9151 -65.4575 -1781.1899 2 0 2S 1( 2.00) -10.2048 -5.1024 -138.8436 2 1 2P 1( 6.00) -7.0258 -3.5129 -95.5910 3 0 3S 1( 2.00) -0.7915 -0.3957 -10.7683 3 1 3P 1( 2.00) -0.3006 -0.1503 -4.0903 eps = 7.6E-15 iter = 25 Etot = -578.406863 Ry, -289.203432 Ha, -7869.625592 eV Ekin = 577.540986 Ry, 288.770493 Ha, 7857.844734 eV Encl = -1378.562803 Ry, -689.281401 Ha, -18756.300798 eV Eh = 263.805642 Ry, 131.902821 Ha, 3589.258300 eV Exc = -41.190689 Ry, -20.595345 Ha, -560.427827 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 = 0.5699 = 0.3881 r(max) = 0.4543 s(2S/3S) = -0.000000 s(2P/2P) = 1.000000 = 0.5381 = 0.3654 r(max) = 0.3861 s(2P/3P) = -0.000000 s(3S/3S) = 1.000000 = 2.1685 = 5.4800 r(max) = 1.7967 s(3P/3P) = 1.000000 = 2.7942 = 9.4097 r(max) = 2.1672 ------------------------ End of All-electron run ------------------------ --------------------- Generating PAW atomic setup -------------------- Generating local pot.: lloc=2, matching radius rcloc = 1.6500 Computing core charge for nlcc: r > 1.20 : true rho core Core charge pseudized with two Bessel functions Integrated core pseudo-charge : 3.48 Wfc 3S rcut= 1.508 Using Troullier-Martins method Wfc-us 3S rcutus= 1.797 Estimated cut-off energy= 13.77 Ry Wfc 3S rcut= 1.508 Using Troullier-Martins method Wfc-us 3S rcutus= 1.797 Estimated cut-off energy= 19.91 Ry Wfc 3P rcut= 1.508 Using Troullier-Martins method Wfc-us 3P rcutus= 1.797 Estimated cut-off energy= 22.52 Ry Wfc 3P rcut= 1.508 Using Troullier-Martins method Wfc-us 3P rcutus= 1.797 Estimated cut-off energy= 27.15 Ry The bmat matrix 1.24961 1.84652 0.00000 0.00000 1.56959 2.37077 0.00000 0.00000 0.00000 0.00000 0.30331 0.54976 0.00000 0.00000 0.50346 0.93661 The bmat + epsilon qq matrix 1.30943 1.65004 0.00000 0.00000 1.64734 2.11035 0.00000 0.00000 0.00000 0.00000 0.30616 0.51157 0.00000 0.00000 0.50920 0.85905 The qq matrix -0.07559 -0.09824 0.00000 0.00000 -0.09824 -0.13021 0.00000 0.00000 0.00000 0.00000 -0.00950 -0.01910 0.00000 0.00000 -0.01910 -0.03878 multipoles (all-electron charge) - (pseudo charge) ns l1:ns1 l2 l=0 l=1 l=2 l=3 l=4 l=5 1 0: 1 0 -0.0756 2 0: 1 0 -0.0992 2 0: 2 0 -0.1302 3 1: 1 0 0.0000 0.0435 3 1: 2 0 0.0000 0.0515 3 1: 3 1 -0.0095 0.0000 -0.0275 4 1: 1 0 0.0000 0.0726 4 1: 2 0 0.0000 0.0861 4 1: 3 1 -0.0201 0.0000 -0.0420 4 1: 4 1 -0.0388 0.0000 -0.0642 Required augmentation: BESSEL Suggested rho cutoff for augmentation: 10.76 Ry Estimated PAW energy = -46.213212 Ryd The PAW screened D coefficients 1.30943 1.64810 0.00000 0.00000 1.64810 2.11034 0.00000 0.00000 0.00000 0.00000 0.30616 0.50951 0.00000 0.00000 0.50951 0.85904 The PAW descreened D coefficients (US) 0.95466 1.15324 0.00000 0.00000 1.15324 1.42836 0.00000 0.00000 0.00000 0.00000 0.31543 0.48175 0.00000 0.00000 0.48175 0.75572 ------------------- End of pseudopotential generation ------------------- --------------------------- All-electron run ---------------------------- Si atomic number is 14.00 dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 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) -130.9151 -65.4575 -1781.1899 2 0 2S 1( 2.00) -10.2048 -5.1024 -138.8436 2 1 2P 1( 6.00) -7.0258 -3.5129 -95.5910 3 0 3S 1( 2.00) -0.7915 -0.3957 -10.7683 3 1 3P 1( 2.00) -0.3006 -0.1503 -4.0903 eps = 7.6E-15 iter = 25 Etot = -578.406863 Ry, -289.203432 Ha, -7869.625592 eV Ekin = 577.540986 Ry, 288.770493 Ha, 7857.844734 eV Encl = -1378.562803 Ry, -689.281401 Ha, -18756.300798 eV Eh = 263.805642 Ry, 131.902821 Ha, 3589.258300 eV Exc = -41.190689 Ry, -20.595345 Ha, -560.427827 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 = 0.5699 = 0.3881 r(max) = 0.4543 s(2S/3S) = -0.000000 s(2P/2P) = 1.000000 = 0.5381 = 0.3654 r(max) = 0.3861 s(2P/3P) = -0.000000 s(3S/3S) = 1.000000 = 2.1685 = 5.4800 r(max) = 1.7967 s(3P/3P) = 1.000000 = 2.7942 = 9.4097 r(max) = 2.1672 ------------------------ End of All-electron run ------------------------ Computing logarithmic derivative in 1.85375 Computing logarithmic derivative in 1.85375 Computing the partial wave expansion no projector for channel: 2 ---------------------- Testing the pseudopotential ---------------------- Si atomic number is 14.00 valence charge is 4.00 dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 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) -0.79146 -0.79146 0.00000 2 1 3P 1( 2.00) -0.30064 -0.30063 -0.00000 eps = 3.9E-18 iter = 4 Etot = -578.406863 Ry, -289.203432 Ha, -7869.625592 eV Etotps = -46.213216 Ry, -23.106608 Ha, -628.762781 eV Ekin = 10.309734 Ry, 5.154867 Ha, 140.271060 eV Encl = -21.212503 Ry, -10.606251 Ha, -288.610777 eV Ehrt = 5.880245 Ry, 2.940122 Ha, 80.004802 eV Ecxc = -41.190692 Ry, -20.595346 Ha, -560.427867 eV (Ecc = -5.336945 Ry, -2.668472 Ha, -72.612827 eV) ---------------------- End of pseudopotential test ----------------------