___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.11.0.12705 |___|_| User: askhl@loki Date: Mon May 18 20:00:15 2015 Arch: x86_64 Pid: 27796 gpaw: /home/askhl/src/gpaw/gpaw _gpaw: /home/askhl/src/gpaw/build/bin.linux-x86_64-2.7/gpaw-python ase: /home/askhl/src/ase/ase (version 3.9.0) numpy: /usr/lib/python2.7/dist-packages/numpy (version 1.8.2) scipy: /usr/lib/python2.7/dist-packages/scipy (version 0.14.0) units: Angstrom and eV cores: 4 Extra parameters: {'fprojectors': True} Memory estimate --------------- Process memory now: 34.58 MiB Calculator 1.07 MiB Density 0.48 MiB Arrays 0.35 MiB Localized functions 0.06 MiB Mixer 0.07 MiB Hamiltonian 0.49 MiB Arrays 0.23 MiB XC 0.00 MiB Poisson 0.26 MiB vbar 0.00 MiB Wavefunctions 0.10 MiB Arrays psit_nG 0.01 MiB Eigensolver 0.07 MiB Projections 0.00 MiB Projectors 0.00 MiB Overlap op 0.01 MiB Positions: 0 H 2.0000 2.0000 2.0000 .---------. /| | * | | | | H | | | | | .---------. |/ / *---------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: no 4.000000 0.000000 0.000000 20 0.2000 2. axis: no 0.000000 4.000000 0.000000 20 0.2000 3. axis: no 0.000000 0.000000 4.000000 20 0.2000 H-setup: name : Hydrogen id : 4766778ce56282eaa64abeb28b7c1de3 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/askhl/install/gpaw-setups-0.9.11271/H.LDA.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.353 0.476 *s 20.858 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis Using the LDA Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.000000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: Davidson(niter=1, smin=None, normalize=True) XC and Coulomb potentials evaluated on a 40*40*40 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Jacobi solver with 4 multi-grid levels Coarsest grid: 5 x 5 x 5 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -12.128963 Total number of cores used: 4 Domain Decomposition: 2 x 2 x 1 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK 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: 1e-07 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: 1 Number of Bands in Calculation: 1 Bands to Converge: Occupied States Only Number of Valence Electrons: 1 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 20:00:17 +2.52 0.576233 0 13 iter: 2 20:00:17 +0.99 0.539826 0 iter: 3 20:00:17 +0.50 0.533739 0 iter: 4 20:00:17 +0.14 -0.93 0.532542 0 5 iter: 5 20:00:17 -0.28 -1.05 0.527462 0 6 iter: 6 20:00:17 -0.46 -2.19 0.527420 0 4 iter: 7 20:00:17 -0.96 -2.59 0.527334 0 3 iter: 8 20:00:17 -1.11 -2.61 0.527281 0 3 iter: 9 20:00:17 -1.56 -2.67 0.527186 0 3 iter: 10 20:00:17 -1.69 -2.78 0.527101 0 3 iter: 11 20:00:17 -2.12 -2.93 0.527101 0 1 iter: 12 20:00:17 -2.25 -3.05 0.526930 0 2 iter: 13 20:00:17 -2.66 -3.51 0.527016 0 1 iter: 14 20:00:17 -2.81 -3.89 0.526994 0 1 iter: 15 20:00:17 -3.21 -4.03 0.526954 0 1 iter: 16 20:00:17 -3.36 -4.16 0.526930 0 1 iter: 17 20:00:17 -3.76 -4.16 0.526964 0 1 iter: 18 20:00:17 -3.91 -3.95 0.526923 0 1 iter: 19 20:00:17 -4.31 -4.06 0.526895 0 1 iter: 20 20:00:17 -4.45 -4.39 0.526932 0 1 iter: 21 20:00:17 -4.84 -4.49 0.526934 0 1 iter: 22 20:00:17 -4.97 -4.68 0.526938 0 1 iter: 23 20:00:17 -5.37 -5.15 0.526941 0 1 iter: 24 20:00:17 -5.51 -5.16 0.526939 0 1 iter: 25 20:00:17 -5.89 -5.57 0.526939 0 1 iter: 26 20:00:17 -6.04 -5.52 0.526939 0 1 iter: 27 20:00:17 -6.43 -5.61 0.526939 0 1 iter: 28 20:00:17 -6.58 -5.37 0.526938 0 1 iter: 29 20:00:17 -6.96 -5.62 0.526939 0 1 iter: 30 20:00:17 -7.11 -5.50 0.526938 0 1 iter: 31 20:00:17 -7.47 -5.61 0.526937 0 1 iter: 32 20:00:17 -7.62 -5.96 0.526938 0 1 iter: 33 20:00:17 -8.01 -6.23 0.526939 0 1 iter: 34 20:00:17 -8.15 -6.36 0.526939 0 1 iter: 35 20:00:18 -8.53 -6.36 0.526938 0 1 ------------------------------------ Converged After 35 Iterations. Energy Contributions Relative to Reference Atom:(reference = -12.128963) ------------------------- Kinetic: +2.265871 Potential: -1.097293 External: +0.000000 XC: -0.629579 Entropy (-ST): -0.000000 Local: -0.012061 ------------------------- Free Energy: +0.526938 Zero Kelvin: +0.526938 Fermi Level: -5.16679 Band Eigenvalues Occupancy 0 -5.16679 1.00000 Dipole Moment: [ 1.16032193e-14 1.13388422e-14 1.13975926e-14] Memory estimate --------------- Process memory now: 37.68 MiB Calculator 1.07 MiB Density 0.48 MiB Arrays 0.35 MiB Localized functions 0.06 MiB Mixer 0.07 MiB Hamiltonian 0.49 MiB Arrays 0.23 MiB XC 0.00 MiB Poisson 0.26 MiB vbar 0.00 MiB Wavefunctions 0.10 MiB Arrays psit_nG 0.01 MiB Eigensolver 0.07 MiB Projections 0.00 MiB Projectors 0.00 MiB Overlap op 0.01 MiB Positions: 0 H 2.0000 2.0000 2.0000 .---------. /| | * | | | | H | | | | | .---------. |/ / *---------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: no 4.000000 0.000000 0.000000 20 0.2000 2. axis: no 0.000000 4.000000 0.000000 20 0.2000 3. axis: no 0.000000 0.000000 4.000000 20 0.2000 H-setup: name : Hydrogen id : 4766778ce56282eaa64abeb28b7c1de3 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/askhl/install/gpaw-setups-0.9.11271/H.LDA.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.353 0.476 *s 20.858 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis Using the LDA Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.001000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: Davidson(niter=1, smin=None, normalize=True) XC and Coulomb potentials evaluated on a 40*40*40 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Jacobi solver with 4 multi-grid levels Coarsest grid: 5 x 5 x 5 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -12.128963 Total number of cores used: 4 Domain Decomposition: 2 x 2 x 1 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK 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: 1e-07 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: 1 Number of Bands in Calculation: 1 Bands to Converge: Occupied States Only Number of Valence Electrons: 1 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 20:00:18 -8.66 0.526245 0 1 iter: 2 20:00:18 -9.06 0.526245 0 iter: 3 20:00:18 -9.20 0.526245 0 iter: 4 20:00:18 -9.60 -7.03 0.526245 1 1 ------------------------------------ Converged After 4 Iterations. Energy Contributions Relative to Reference Atom:(reference = -12.128963) ------------------------- Kinetic: +2.265869 Potential: -1.097292 External: +0.000000 XC: -0.629578 Entropy (-ST): -0.001386 Local: -0.012061 ------------------------- Free Energy: +0.525552 Zero Kelvin: +0.526245 Fermi Level: -5.16679 Band Eigenvalues Occupancy 0 -5.16679 1.00000 Dipole Moment: [ -1.92995319e-14 -1.92114062e-14 -1.89764042e-14]