___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.12.0.13086M |___|_| User: askhl@jormungandr Date: Mon Aug 24 02:07:41 2015 Arch: i686 Pid: 21718 gpaw: /home/askhl/src/gpaw/gpaw _gpaw: /home/askhl/src/gpaw/build/bin.linux-i686-2.7/gpaw-python ase: /home/askhl/src/ase/ase (version 3.10.0.4658:4661M) 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: 4 Memory estimate --------------- Process memory now: 22.69 MiB Calculator 67.40 MiB Density 17.99 MiB Arrays 11.88 MiB Localized functions 1.54 MiB Mixer 4.57 MiB Hamiltonian 16.77 MiB Arrays 7.77 MiB XC 0.00 MiB Poisson 8.88 MiB vbar 0.12 MiB Wavefunctions 32.64 MiB Arrays psit_nG 10.05 MiB Eigensolver 12.34 MiB Projections 0.00 MiB Projectors 0.19 MiB Overlap op 10.06 MiB Positions: 0 H 4.5000 4.5000 4.5000 1 C 5.5777 4.5000 4.5000 2 C 6.8141 4.5000 4.5000 3 C 8.1988 4.5000 4.5000 4 C 9.4405 4.5000 4.5000 5 C 10.8184 4.5000 4.5000 6 C 12.0601 4.5000 4.5000 7 C 13.4449 4.5000 4.5000 8 C 14.6812 4.5000 4.5000 9 H 15.7589 4.5000 4.5000 .-------------------------------------------------. /| | / | | / | | / | | / | | * | | | | | | | | | | H C C C C C C C C H | | | | | .-------------------------------------------------. | / / | / / | / / | / / |/ / *-------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 20.258922 0.000000 0.000000 104 0.1948 2. axis: yes 0.000000 9.000000 0.000000 48 0.1875 3. axis: yes 0.000000 0.000000 9.000000 48 0.1875 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 208*96*96 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 13 x 6 x 6 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -8256.777512 Total number of cores used: 4 Domain Decomposition: 4 x 1 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): 16 ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) ( 0 -1 0) ( 0 -1 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 0 1 0) ( 0 -1 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 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: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 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: 10 Number of Atomic Orbitals: 34 Number of Bands in Calculation: 22 Bands to Converge: Occupied States Only Number of Valence Electrons: 34 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 02:07:56 +1.63 -84.293049 0 9 iter: 2 02:07:56 +0.56 -114.036116 5 iter: 3 02:07:57 -0.60 -114.660642 1 iter: 4 02:08:07 -0.06 -0.70 -107.887245 21 8 iter: 5 02:08:17 +0.11 -0.95 -105.886391 20 8 iter: 6 02:08:26 -0.56 -1.44 -107.080523 8 5 iter: 7 02:08:35 -1.67 -1.87 -107.116046 4 4 iter: 8 02:08:44 -2.28 -2.33 -107.118465 2 3 iter: 9 02:08:53 -2.90 -2.72 -107.122091 2 3 iter: 10 02:09:02 -3.65 -2.88 -107.122385 1 3 iter: 11 02:09:12 -4.11 -3.12 -107.122034 1 2 iter: 12 02:09:21 -4.66 -3.37 -107.122327 1 2 iter: 13 02:09:30 -5.20 -3.75 -107.122559 1 2 iter: 14 02:09:39 -5.71 -4.01 -107.122609 1 2 iter: 15 02:09:47 -6.14 -4.31 -107.122588 1 2 iter: 16 02:09:56 -6.57 -4.58 -107.122590 0 1 iter: 17 02:10:05 -6.98 -4.94 -107.122674 0 1 iter: 18 02:10:14 -7.41 -5.18 -107.122653 1 1 ------------------------------------ Converged After 18 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -8256.777512) ------------------------- Kinetic: +66.501574 Potential: -75.715125 External: +0.000000 XC: -98.847697 Entropy (-ST): -0.000004 Local: +0.938598 ------------------------- Free Energy: -107.122655 Zero Kelvin: -107.122653 Fermi Level: -4.27976 Band Eigenvalues Occupancy 0 -20.25776 2.00000 1 -19.72150 2.00000 2 -18.95037 2.00000 3 -18.15042 2.00000 4 -16.40627 2.00000 5 -15.19686 2.00000 6 -14.04166 2.00000 7 -12.87907 2.00000 8 -12.77083 2.00000 9 -9.19441 2.00000 10 -9.19441 2.00000 11 -8.40161 2.00000 12 -8.40161 2.00000 13 -7.20691 2.00000 14 -7.20691 2.00000 15 -5.76700 2.00000 16 -5.76700 2.00000 17 -2.79251 0.00000 18 -2.79251 0.00000 19 -0.63503 0.00000 20 -0.63503 0.00000 21 1.07125 0.00000 Dipole Moment: [ 1.52104692e-07 5.50316722e-06 5.50316723e-06] Memory usage: 613.50 MiB ============================================================ Timing: incl. excl. ============================================================ Initialization: 14.307 0.684 0.4% | Hamiltonian: 13.517 0.001 0.0% | Atomic: 0.096 0.043 0.0% | XC Correction: 0.053 0.053 0.0% | Communicate energies: 0.000 0.000 0.0% | Hartree integrate/restrict: 0.015 0.015 0.0% | Initialize Hamiltonian: 0.002 0.002 0.0% | Poisson: 1.456 1.456 1.0% | XC 3D grid: 11.944 0.845 0.6% | VdW-DF integral: 11.099 0.208 0.1% | Convolution: 0.949 0.949 0.6% | FFT: 0.483 0.483 0.3% | gather: 0.537 0.537 0.4% | hmm1: 0.138 0.138 0.1% | hmm2: 1.304 1.304 0.9% | iFFT: 0.894 0.894 0.6% | potential: 2.467 0.024 0.0% | collect: 0.062 0.062 0.0% | p1: 0.537 0.537 0.4% | p2: 1.719 1.719 1.1% | sum: 0.125 0.125 0.1% | splines: 4.118 4.118 2.7% || vbar: 0.003 0.003 0.0% | LCAO initialization: 0.106 0.038 0.0% | LCAO eigensolver: 0.015 0.000 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 0.012 0.012 0.0% | Orbital Layouts: 0.001 0.001 0.0% | Potential matrix: 0.001 0.001 0.0% | LCAO to grid: 0.012 0.012 0.0% | Set positions (LCAO WFS): 0.042 0.017 0.0% | Basic WFS set positions: 0.005 0.005 0.0% | Basis functions set positions: 0.000 0.000 0.0% | TCI: Calculate S, T, P: 0.019 0.019 0.0% | SCF-cycle: 138.858 0.056 0.0% | Density: 1.320 0.000 0.0% | Atomic density matrices: 0.036 0.036 0.0% | Mix: 0.263 0.263 0.2% | Multipole moments: 0.002 0.002 0.0% | Pseudo density: 1.019 0.045 0.0% | Symmetrize density: 0.974 0.974 0.6% | Hamiltonian: 125.034 0.017 0.0% | Atomic: 1.528 0.731 0.5% | XC Correction: 0.797 0.797 0.5% | Communicate energies: 0.001 0.001 0.0% | Hartree integrate/restrict: 0.218 0.218 0.1% | Poisson: 7.702 7.702 5.0% |-| XC 3D grid: 115.529 9.372 6.1% |-| VdW-DF integral: 106.156 3.132 2.0% || Convolution: 14.246 14.246 9.3% |---| FFT: 8.329 8.329 5.4% |-| gather: 6.475 6.475 4.2% |-| hmm1: 2.159 2.159 1.4% || hmm2: 20.990 20.990 13.7% |----| iFFT: 13.493 13.493 8.8% |---| potential: 37.332 0.356 0.2% | collect: 0.800 0.800 0.5% | p1: 8.149 8.149 5.3% |-| p2: 26.564 26.564 17.3% |------| sum: 1.464 1.464 1.0% | splines: 0.000 0.000 0.0% | vbar: 0.039 0.039 0.0% | Orthonormalize: 0.448 0.001 0.0% | Band Layouts: 0.050 0.000 0.0% | Inverse Cholesky: 0.050 0.050 0.0% | calc_s_matrix: 0.098 0.098 0.1% | projections: 0.077 0.077 0.1% | rotate_psi: 0.222 0.222 0.1% | RMM-DIIS: 10.225 0.327 0.2% | Apply hamiltonian: 1.119 1.119 0.7% | Calculate residuals: 0.269 0.269 0.2% | DIIS step: 4.485 0.520 0.3% | Calculate errors: 0.114 0.114 0.1% | Calculate residuals: 1.267 0.179 0.1% | Apply hamiltonian: 1.088 1.088 0.7% | Construct matrix: 0.258 0.258 0.2% | Linear solve: 0.019 0.019 0.0% | Update trial vectors: 0.569 0.569 0.4% | precondition: 1.738 1.738 1.1% | Find lambda: 0.195 0.195 0.1% | Update psi: 0.333 0.333 0.2% | precondition: 3.449 3.449 2.3% || projections: 0.050 0.050 0.0% | Subspace diag: 1.775 0.001 0.0% | Band Layouts: 0.005 0.000 0.0% | Diagonalize: 0.004 0.004 0.0% | Distribute results: 0.000 0.000 0.0% | calc_h_matrix: 1.264 0.186 0.1% | Apply hamiltonian: 1.078 1.078 0.7% | rotate_psi: 0.505 0.505 0.3% | Other: 0.011 0.011 0.0% | ============================================================ Total: 153.175 100.0% ============================================================ date: Mon Aug 24 02:10:14 2015