___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 1.1.1b1 |___|_| User: askhl@jormungandr Date: Thu Nov 10 20:23:52 2016 Arch: x86_64 Pid: 28195 Python: 2.7.9 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 3.13.0b1) numpy: /usr/lib/python2.7/dist-packages/numpy (version 1.11.2) scipy: /usr/lib/python2.7/dist-packages/scipy (version 0.14.0) units: Angstrom and eV cores: 4 Input parameters: xc: vdW-mBEEF [libvdwxc/auto, nonlocal-name=vdW-DF2, gga-kernel=BEEVDW] System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 9fb0c81a300018e0f992fbe4c14e06d0 Z: 8 valence: 6 core: 2 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.11271/O.PBEsol cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2.00) -23.808 0.688 2p(4.00) -8.972 0.598 *s 3.404 0.688 *p 18.239 0.598 *d 0.000 0.619 Using partial waves for O as LCAO basis H-setup: name: Hydrogen id: b76501722e57045ebdabf025ab935740 Z: 1 valence: 1 core: 0 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.11271/H.PBEsol cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.334 0.476 *s 20.878 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis Reference energy: -2058.455762 Spin-paired calculation Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 333 Symmetries present (total): 4 ( 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) 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 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: None MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACKOrthonormalizer layout: Serial LAPACK Davidson(niter=1, smin=None, normalize=True) Densities: Coarse grid: 28*36*32 grid Fine grid: 56*72*64 grid Total Charge: 0.000000 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 56*72*64 grid Using the vdW-mBEEF Exchange-Correlation functional Details: vdW-DF2 [libvdwxc/fftw3-mpi with 4 cores] GGA kernel: BEEVDW Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Jacobi solver with 4 multi-grid levels Coarsest grid: 7 x 9 x 8 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Memory estimate: Process memory now: 39.79 MiB Calculator: 17.50 MiB Density: 2.49 MiB Arrays: 1.60 MiB Localized functions: 0.27 MiB Mixer: 0.62 MiB Hamiltonian: 13.58 MiB Arrays: 1.05 MiB XC: 11.32 MiB Poisson: 1.19 MiB vbar: 0.02 MiB Wavefunctions: 1.44 MiB Arrays psit_nG: 0.37 MiB Eigensolver: 0.68 MiB Projections: 0.00 MiB Projectors: 0.02 MiB Overlap op: 0.37 MiB Total number of cores used: 4 Domain decomposition: 1 x 2 x 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 ... initialized Initializing position-dependent things. Density initialized from atomic densities .--------------. /| | / | | / | | / | | * | | | | OH | | | H | | .--------------. | / / | / / | / / |/ / *--------------* Positions: 0 O 3.000000 3.763239 3.596309 1 H 3.000000 4.526478 3.000000 2 H 3.000000 3.000000 3.000000 Unit cell: periodic x y z points spacing 1. axis: yes 6.000000 0.000000 0.000000 28 0.2143 2. axis: yes 0.000000 7.526478 0.000000 36 0.2091 3. axis: yes 0.000000 0.000000 6.596309 32 0.2061 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:23:54 +1.92 +inf -29.410124 0 15 iter: 2 20:23:54 +1.17 +inf -29.780431 0 iter: 3 20:23:54 +0.61 +inf -29.862109 0 iter: 4 20:23:54 +0.77 -0.68 -25.739346 0 7 iter: 5 20:23:55 +0.38 -0.72 -24.823941 0 8 iter: 6 20:23:55 +0.70 -0.87 -24.578666 10 9 iter: 7 20:23:56 +0.91 -1.13 -24.766686 0 8 iter: 8 20:23:56 +0.16 -1.14 -24.837341 0 9 iter: 9 20:23:57 -0.02 -1.45 -24.753859 4 7 iter: 10 20:23:57 +0.22 -2.22 -24.759445 0 6 iter: 11 20:23:57 -0.45 -2.21 -24.765435 1 6 iter: 12 20:23:58 -0.35 -2.05 -24.759071 0 7 iter: 13 20:23:58 -0.83 -2.35 -24.762152 0 5 iter: 14 20:23:59 -0.91 -2.27 -24.763234 0 5 iter: 15 20:23:59 -0.82 -2.19 -24.762716 0 5 iter: 16 20:24:00 -0.70 -2.19 -24.760268 0 6 iter: 17 20:24:00 -0.87 -2.36 -24.761176 0 5 iter: 18 20:24:00 -0.81 -2.46 -24.763008 0 6 iter: 19 20:24:01 -1.06 -2.38 -24.762018 0 5 iter: 20 20:24:01 -1.35 -2.93 -24.761821 0 4 iter: 21 20:24:02 -1.14 -3.08 -24.760924 0 4 iter: 22 20:24:02 -0.92 -3.21 -24.759828 0 4 iter: 23 20:24:02 -0.98 -3.06 -24.760000 0 4 iter: 24 20:24:03 -1.27 -3.43 -24.760016 0 2 iter: 25 20:24:03 -1.39 -3.49 -24.760275 0 2 iter: 26 20:24:04 -0.96 -3.52 -24.760045 0 3 iter: 27 20:24:04 -1.04 -3.54 -24.760117 0 3 iter: 28 20:24:05 -1.20 -3.71 -24.760162 0 2 iter: 29 20:24:05 -1.25 -3.75 -24.760164 0 2 iter: 30 20:24:05 -1.20 -3.80 -24.760141 0 1 iter: 31 20:24:06 -1.22 -3.84 -24.760154 0 2 iter: 32 20:24:06 -1.09 -3.92 -24.760227 0 2 iter: 33 20:24:06 -1.15 -3.93 -24.759963 0 1 iter: 34 20:24:07 -1.27 -3.98 -24.760010 0 1 iter: 35 20:24:07 -1.31 -4.00 -24.759966 0 1 iter: 36 20:24:08 -1.38 -4.05 -24.760116 0 1 iter: 37 20:24:08 -1.33 -4.03 -24.760164 0 1 iter: 38 20:24:09 -1.30 -4.05 -24.760141 0 1 iter: 39 20:24:09 -1.38 -4.05 -24.760135 0 1 iter: 40 20:24:10 -1.38 -4.05 -24.760196 0 1