___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.6.4664M |___|_| User: askhl@newton.fysik.dtu.dk Date: Wed Aug 19 17:39:12 2009 Arch: i686 Pid: 14923 Dir: /home/camp/askhl/gpaw/gpaw ase: /scratch/askhl/ase/ase version: 3.2.0.1081M numpy: /usr/lib/python2.4/site-packages/numpy units: Angstrom and eV Using default value for grid spacing. Positions: 0 Fe 0.0000 0.0000 0.0000 .-. *.-. Fe* Unit Cell: Periodic Length Points Spacing ----------------------------------------- x-axis no 5.2653 398 0.0265 y-axis no 5.2653 398 0.0265 z-axis no 5.2653 398 0.0265 HGH setup for Sc/Zn Valence Z=8, rloc=0.60600 Local part coeffs: zeros Projectors: l=0, rc=0.47935 l=1, rc=0.66297 l=2, rc=0.33315 Diagonal coefficients of nonlocal parts l=0: 3.30153, 2.87013, 2.27713 l=1: 1.52798, 0.35774 l=2: -10.14672 Using the LDA Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.000000 Mode: Eigen Solver: (Nearest neighbor central finite-difference stencil) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: 0 (Nearest neighbor central finite-difference stencil) Interpolation: 18th Order Reference Energy: 0.000000 Gamma Point Calculation Total number of nodes used: 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.25 Pulay Mixing with 3 Old Densities No Damping of Long Wave Oscillations Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 9 Bands to Converge: Occupied States Only Number of Valence Electrons: 8 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 17:39:12 -76.60585 1 iter: 2 17:39:12 -76.60585 iter: 3 17:39:12 -76.60585 iter: 4 17:39:12 +0.1 -33.07172 1 iter: 5 17:39:13 -0.1 3.11003 1 iter: 6 17:39:13 -0.8 4.73124 1 iter: 7 17:39:13 -0.8 0.09940 1 iter: 8 17:39:13 -1.4 2.00094 1 iter: 9 17:39:13 -2.2 2.00427 1 iter: 10 17:39:13 -2.4 1.95680 1 iter: 11 17:39:13 -3.2 1.94478 1 iter: 12 17:39:14 -3.3 1.91387 1 iter: 13 17:39:14 -4.0 1.91434 1 iter: 14 17:39:14 -4.7 1.91587 1 iter: 15 17:39:14 -4.2 1.91652 1 iter: 16 17:39:14 -4.5 1.91650 1 ------------------------------------ Converged After 16 Iterations. Energy Contributions Relative to Reference Atom:(reference = 0.00000) ------------------------- Kinetic: +122.49785 Potential: +18.00517 External: +0.00000 XC: -138.58652 Entropy (-ST): -0.00000 Local: +0.00000 ------------------------- Free Energy: +1.91650 Zero Kelvin: +1.91650 Band Eigenvalues Occupancy 0 -3.94615 1.50000 1 -0.93550 0.00000 2 -0.93550 0.00000 3 -0.93550 0.00000 4 -29.34961 1.20000 5 -29.34961 1.20000 6 -29.34961 1.20000 7 -29.34961 1.20000 8 -29.34961 1.20000 Total Charge: 0.000000 electrons Dipole Moment: [ 0. 0. 0.] Memory usage: 20.42 MB Timing: ------------------------------------------------------------ Hamiltonian: 0.008 0.0% | Hamiltonian: atomic: 0.003 0.0% | Hamiltonian: atomic: integrate ghat: 0.000 0.0% | Hamiltonian: atomic: xc_correction: 0.000 0.0% | Hamiltonian: xc 3D grid: 0.003 0.0% | Poisson: 0.001 0.0% | ------------------------------------------------------------ Total: 22.913 date: Wed Aug 19 17:39:14 2009