___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.6.4664M |___|_| User: askhl@newton.fysik.dtu.dk Date: Wed Aug 19 17:39:26 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 Fe Valence Z=8, rloc=0.61000 Local part coeffs: zeros Projectors: l=0, rc=0.45448 l=1, rc=0.63890 l=2, rc=0.30873 Diagonal coefficients of nonlocal parts l=0: 3.01664, 2.58304, 3.25764 l=1: 1.49964, 0.32687 l=2: -9.14535 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 17:39:28 251.47112 1 iter: 2 17:39:28 251.47112 iter: 3 17:39:29 251.47112 iter: 4 17:39:29 -2.8 251.47102 1 iter: 5 17:39:29 -2.9 251.47100 1 iter: 6 17:39:29 -2.9 251.47096 1 iter: 7 17:39:29 -3.7 251.47096 1 iter: 8 17:39:29 -3.8 251.47095 1 iter: 9 17:39:29 -5.1 251.47095 1 ------------------------------------ Converged After 9 Iterations. Energy Contributions Relative to Reference Atom:(reference = 0.00000) ------------------------- Kinetic: +302.90090 Potential: +53.02127 External: +0.00000 XC: -104.45122 Entropy (-ST): -0.00000 Local: +0.00000 ------------------------- Free Energy: +251.47095 Zero Kelvin: +251.47095 Band Eigenvalues Occupancy 0 -5.45805 2.00000 1 -1.33258 0.00000 2 -1.33258 0.00000 3 -1.33258 0.00000 4 -7.74461 1.20000 5 -7.74461 1.20000 6 -7.74461 1.20000 7 -7.74461 1.20000 8 -7.74461 1.20000 Total Charge: 0.000000 electrons Dipole Moment: [ 0. 0. 0.] Memory usage: 20.80 MB Timing: ------------------------------------------------------------ Hamiltonian: 0.004 0.0% | Hamiltonian: atomic: 0.001 0.0% | Hamiltonian: atomic: integrate ghat: 0.000 0.0% | Hamiltonian: atomic: xc_correction: 0.000 0.0% | Hamiltonian: xc 3D grid: 0.001 0.0% | Poisson: 0.001 0.0% | ------------------------------------------------------------ Total: 346.218 date: Wed Aug 19 17:39:29 2009