___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.11.0.12869M |___|_| User: askhl@jormungandr Date: Thu Jun 25 15:33:28 2015 Arch: i686 Pid: 14471 gpaw: /home/askhl/src/gpaw/gpaw _gpaw: /home/askhl/src/gpaw/build/lib.linux-i686-2.7/_gpaw.so ase: /home/askhl/src/ase/ase (version 3.9.1.4498M) numpy: /home/askhl/install/numpy-1.8.0/lib/python2.7/site-packages/numpy (version 1.8.0) scipy: /usr/lib/python2.7/dist-packages/scipy (version 0.10.1) units: Angstrom and eV cores: 1 Memory estimate --------------- Process memory now: 26.94 MiB Calculator 14.32 MiB Density 7.01 MiB Arrays 4.11 MiB Localized functions 2.00 MiB Mixer 0.90 MiB Hamiltonian 5.91 MiB Arrays 2.69 MiB XC 0.00 MiB Poisson 3.07 MiB vbar 0.14 MiB Wavefunctions 1.40 MiB C [qnM] 0.00 MiB S, T [2 x qmm] 0.00 MiB P [aqMi] 0.00 MiB TCI 0.00 MiB BasisFunctions 1.40 MiB Eigensolver 0.00 MiB Positions: 0 Na 4.0000 4.0000 4.0000 .-------------------. /| | / | | / | | / | | * | | | | | | | | | | Na | | | | | .-------------------. | / / | / / | / / |/ / *-------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: no 8.000000 0.000000 0.000000 28 0.2857 2. axis: no 0.000000 8.000000 0.000000 28 0.2857 3. axis: no 0.000000 0.000000 8.000000 28 0.2857 Na-setup: name : Sodium id : fa5c50181d04022fed15b2593599c257 Z : 11 valence: 1 core : 10 charge : 0.0 file : /home/askhl/install/gpaw-setups-0.9.11271/Na.1.LDA.gz cutoffs: 1.35(comp), 2.36(filt), 3.60(core), lmax=2 valence states: energy radius 3s(1.00) -2.819 1.349 3p(0.00) -0.774 1.349 *s 24.392 1.349 LCAO basis set for Na: Name: 1.dzp Basis set was loaded from file /home/askhl/install/gpaw-setups-0.9.11271/Na.1.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=11.7656 Bohr: 3s-sz confined orbital l=0, rc=7.1094 Bohr: 3s-dz split-valence wave l=1, rc=11.7656 Bohr: p-type Gaussian polarization Using the LDA Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.000000 Wave functions: LCAO Diagonalizer: Serial LAPACK Atomic Correction: dense with blas Datatype: float Eigensolver: LCAO using direct dense diagonalizer XC and Coulomb potentials evaluated on a 56*56*56 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Jacobi solver with 4 multi-grid levels Coarsest grid: 7 x 7 x 7 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -4398.710107 Total number of cores used: 1 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.25 Mixing with 3 Old Densities No Damping of Long Wave Oscillations Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 1 Number of Atomic Orbitals: 5 Number of Bands in Calculation: 4 Bands to Converge: Occupied States Only Number of Valence Electrons: 1 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 15:33:29 0.057725 0 10 iter: 2 15:33:29 -1.98 0.057771 0 3 iter: 3 15:33:29 -2.10 0.057950 0 4 iter: 4 15:33:29 -4.62 0.058000 0 1 ------------------------------------ Converged After 4 Iterations. Energy Contributions Relative to Reference Atom:(reference = -4398.710107) ------------------------- Kinetic: +0.680138 Potential: -0.443754 External: +0.000000 XC: -0.190363 Entropy (-ST): -0.000000 Local: +0.011979 ------------------------- Free Energy: +0.058000 Zero Kelvin: +0.058000 Fermi Level: -2.64925 Band Eigenvalues Occupancy 0 -2.64925 1.00000 1 3.43988 0.00000 2 5.22197 0.00000 3 5.22197 0.00000 Dipole Moment: [ 7.16036480e-16 -3.29424855e-16 -4.55431751e-16] Memory usage: 42.20 MiB ========================================================== Timing: incl. excl. ========================================================== Initialization: 0.847 0.383 28.4% |----------| Basic WFS set positions: 0.000 0.000 0.0% | Basis functions set positions: 0.003 0.003 0.2% | LCAO WFS Initialize: 0.428 0.004 0.3% | Hamiltonian: 0.424 0.000 0.0% | Atomic: 0.016 0.000 0.0% | XC Correction: 0.016 0.016 1.2% | Communicate energies: 0.000 0.000 0.0% | Hartree integrate/restrict: 0.002 0.002 0.2% | Initialize Hamiltonian: 0.001 0.001 0.1% | Poisson: 0.358 0.358 26.5% |----------| XC 3D grid: 0.046 0.046 3.4% || vbar: 0.001 0.001 0.1% | TCI: Calculate S, T, P: 0.011 0.011 0.8% | TCI: Evaluate splines: 0.022 0.022 1.6% || SCF-cycle: 0.498 0.001 0.0% | Density: 0.014 0.000 0.0% | Atomic density matrices: 0.001 0.001 0.0% | Mix: 0.010 0.010 0.7% | Multipole moments: 0.000 0.000 0.0% | Normalize: 0.000 0.000 0.0% | Pseudo density: 0.003 0.000 0.0% | Calculate density matrix: 0.000 0.000 0.0% | Construct density: 0.003 0.003 0.2% | Symmetrize density: 0.000 0.000 0.0% | Hamiltonian: 0.480 0.001 0.1% | Atomic: 0.048 0.001 0.1% | XC Correction: 0.047 0.047 3.5% || Communicate energies: 0.000 0.000 0.0% | Hartree integrate/restrict: 0.006 0.006 0.4% | Poisson: 0.286 0.286 21.2% |-------| XC 3D grid: 0.138 0.138 10.2% |---| vbar: 0.001 0.001 0.1% | LCAO eigensolver: 0.003 0.000 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 0.000 0.000 0.0% | Orbital Layouts: 0.000 0.000 0.0% | Potential matrix: 0.002 0.002 0.2% | Other: 0.005 0.005 0.4% | ========================================================== Total: 1.350 100.0% ========================================================== date: Thu Jun 25 15:33:29 2015