___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.11.0.12673M |___|_| User: askhl@jormungandr Date: Wed May 6 14:55:42 2015 Arch: i686 Pid: 19342 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 3.9.0.3586M) 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 Extra parameters: {'fprojectors': True} Memory estimate --------------- Process memory now: 25.95 MiB Calculator 6.16 MiB Density 2.36 MiB Arrays 1.69 MiB Localized functions 0.31 MiB Mixer 0.36 MiB Hamiltonian 2.39 MiB Arrays 1.10 MiB XC 0.00 MiB Poisson 1.26 MiB vbar 0.02 MiB Wavefunctions 1.42 MiB Arrays psit_nG 0.36 MiB Eigensolver 0.67 MiB Projections 0.00 MiB Projectors 0.03 MiB Overlap op 0.36 MiB Positions: 0 O 3.0000 3.7632 3.5963 1 H 3.0000 4.5265 3.0000 2 H 3.0000 3.0000 3.0000 .--------------. /| | / | | / | | / | | * | | | | OH | | | H | | .--------------. | / / | / / | / / |/ / *--------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: no 6.000000 0.000000 0.000000 32 0.1875 2. axis: no 0.000000 7.526478 0.000000 36 0.2091 3. axis: no 0.000000 0.000000 6.596309 32 0.2061 O-setup: name : Oxygen id : 0d89c585f76bda21e3c58d9f7f541dd9 Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/askhl/install/gpaw-setups-0.9.11271/O.GLLBSC.gz cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2.00) -28.986 0.688 2p(4.00) -13.358 0.598 *s -1.774 0.688 *p 13.853 0.598 *d 0.000 0.619 Using partial waves for O as LCAO basis H-setup: name : Hydrogen id : 6ee1c51dee3c1a18f18ae3e3a8c596c1 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/askhl/install/gpaw-setups-0.9.11271/H.GLLBSC.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -10.450 0.476 *s 16.761 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis Using the GLLBSC 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 64*72*64 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Jacobi solver with 4 multi-grid levels Coarsest grid: 8 x 9 x 8 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -2057.997311 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: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 3 Number of Atomic Orbitals: 6 Number of Bands in Calculation: 6 Bands to Converge: Occupied States Only Number of Valence Electrons: 8 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 14:55:44 +1.93 -17.203585 0 16 iter: 2 14:55:44 +1.11 -17.498848 0 iter: 3 14:55:44 +0.47 -17.562874 0 iter: 4 14:55:45 +0.31 -0.75 -17.220320 0 10 iter: 5 14:55:45 +0.91 -0.88 -15.110234 0 10 iter: 6 14:55:46 +0.91 -1.01 -15.320704 0 7 iter: 7 14:55:46 +0.17 -1.03 -15.383513 0 9 iter: 8 14:55:46 -0.01 -1.09 -15.495387 0 9 iter: 9 14:55:47 +0.25 -1.02 -15.646162 0 10 iter: 10 14:55:47 +0.40 -1.26 -15.383122 0 8 iter: 11 14:55:47 -0.63 -1.41 -14.911805 0 9 iter: 12 14:55:47 -0.68 -1.68 -14.920134 0 5 iter: 13 14:55:48 -1.34 -1.69 -15.003926 0 7 iter: 14 14:55:48 -1.12 -1.89 -15.069154 0 7 iter: 15 14:55:48 -0.83 -2.09 -14.953581 0 7 iter: 16 14:55:49 -1.76 -2.40 -14.962202 0 5 iter: 17 14:55:49 -2.43 -2.82 -14.977888 0 5 iter: 18 14:55:49 -2.45 -3.05 -14.976135 0 3 iter: 19 14:55:49 -3.13 -3.20 -14.972675 0 4 iter: 20 14:55:50 -3.30 -3.48 -14.970268 0 4 iter: 21 14:55:50 -3.74 -3.91 -14.969231 0 3 iter: 22 14:55:50 -3.88 -4.40 -14.969458 0 1 iter: 23 14:55:50 -4.30 -4.41 -14.969394 0 1 iter: 24 14:55:50 -4.41 -4.30 -14.969579 0 1 iter: 25 14:55:51 -4.78 -4.26 -14.969525 0 1 iter: 26 14:55:51 -4.91 -4.24 -14.969417 0 1 iter: 27 14:55:51 -5.27 -4.19 -14.969774 0 2 iter: 28 14:55:51 -5.24 -4.17 -14.969784 0 1 iter: 29 14:55:51 -5.82 -4.20 -14.969576 0 2 iter: 30 14:55:52 -5.72 -4.33 -14.969342 0 2 iter: 31 14:55:52 -5.60 -4.57 -14.970018 0 1 iter: 32 14:55:52 -6.63 -4.77 -14.969760 0 1 iter: 33 14:55:52 -6.71 -4.95 -14.969499 0 1 iter: 34 14:55:52 -7.03 -5.20 -14.969707 0 1 iter: 35 14:55:53 -7.46 -5.29 -14.969850 0 1 ------------------------------------ Converged After 35 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -2057.997311) ------------------------- Kinetic: +16.903806 Potential: -19.526369 External: +0.000000 XC: -13.044998 Entropy (-ST): -0.000000 Local: +0.697712 ------------------------- Free Energy: -14.969850 Zero Kelvin: -14.969850 Fermi Level: -5.53018 Band Eigenvalues Occupancy 0 -28.33794 2.00000 1 -15.27257 2.00000 2 -12.23575 2.00000 3 -10.70653 2.00000 4 -0.35383 0.00000 5 2.02109 0.00000 Dipole Moment: [ -4.23003438e-15 -3.76003056e-15 -4.53146968e-01] Memory usage: 53.97 MiB ============================================================ Timing: incl. excl. ============================================================ Initialization: 1.957 1.213 11.4% |----| Hamiltonian: 0.507 0.000 0.0% | Atomic: 0.075 0.075 0.7% | XC Correction: 0.000 0.000 0.0% | Communicate energies: 0.000 0.000 0.0% | Hartree integrate/restrict: 0.002 0.002 0.0% | Initialize Hamiltonian: 0.001 0.001 0.0% | Poisson: 0.285 0.285 2.7% || XC 3D grid: 0.112 0.112 1.1% | vbar: 0.032 0.032 0.3% | LCAO initialization: 0.238 0.039 0.4% | LCAO eigensolver: 0.044 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: 0.043 0.043 0.4% | Potential matrix: 0.001 0.001 0.0% | LCAO to grid: 0.001 0.001 0.0% | Set positions (LCAO WFS): 0.154 0.003 0.0% | Basic WFS set positions: 0.000 0.000 0.0% | Basis functions set positions: 0.000 0.000 0.0% | TCI: Calculate S, T, P: 0.151 0.151 1.4% || SCF-cycle: 8.641 0.016 0.2% | Davidson: 0.284 0.203 1.9% || Apply hamiltonian: 0.081 0.081 0.8% | Density: 0.082 0.000 0.0% | Atomic density matrices: 0.014 0.014 0.1% | Mix: 0.062 0.062 0.6% | Multipole moments: 0.002 0.002 0.0% | Pseudo density: 0.005 0.004 0.0% | Symmetrize density: 0.000 0.000 0.0% | Hamiltonian: 8.094 0.008 0.1% | Atomic: 2.475 2.475 23.3% |--------| XC Correction: 0.000 0.000 0.0% | Communicate energies: 0.001 0.001 0.0% | Hartree integrate/restrict: 0.052 0.052 0.5% | Poisson: 2.657 2.657 25.0% |---------| XC 3D grid: 2.888 2.888 27.2% |----------| vbar: 0.012 0.012 0.1% | Orthonormalize: 0.050 0.000 0.0% | Band Layouts: 0.049 0.000 0.0% | Inverse Cholesky: 0.049 0.049 0.5% | calc_s_matrix: 0.000 0.000 0.0% | projections: 0.000 0.000 0.0% | rotate_psi: 0.001 0.001 0.0% | Subspace diag: 0.116 0.002 0.0% | Band Layouts: 0.003 0.000 0.0% | Diagonalize: 0.002 0.002 0.0% | Distribute results: 0.000 0.000 0.0% | calc_h_matrix: 0.095 0.015 0.1% | Apply hamiltonian: 0.080 0.080 0.8% | rotate_psi: 0.016 0.016 0.1% | Other: 0.009 0.009 0.1% | ============================================================ Total: 10.607 100.0% ============================================================ date: Wed May 6 14:55:53 2015