___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 1.4.0 |___|_| User: fc@mozart Date: Tue Nov 27 10:31:58 2018 Arch: x86_64 Pid: 15493 Python: 3.6.7 gpaw: /usr/lib/python3/dist-packages/gpaw _gpaw: /usr/lib/python3/dist-packages/_gpaw.cpython-36m-x86_64-linux-gnu.so ase: /usr/lib/python3/dist-packages/ase (version 3.16.2) numpy: /home/fc/.local/lib/python3.6/site-packages/numpy (version 1.15.3) scipy: /home/fc/.local/lib/python3.6/site-packages/scipy (version 1.1.0) units: Angstrom and eV cores: 1 Input parameters: kpts: [2 2 2] mode: {ecut: 200.0, name: pw} occupations: {name: fermi-dirac, width: 0.01} random: True xc: PBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... Mg-setup: name: Magnesium id: b56b6cab5149d5bf22ad04c2f71a3023 Z: 12 valence: 10 core: 2 charge: 0.0 file: /usr/share/gpaw-setups/Mg.PBE.gz cutoffs: 1.03(comp), 1.86(filt), 0.54(core), lmax=2 valence states: energy radius 2s(2.00) -79.840 1.090 3s(2.00) -4.705 1.090 2p(6.00) -46.613 1.085 3p(0.00) -1.330 1.085 *d 0.000 1.037 Using partial waves for Mg as LCAO basis O-setup: name: Oxygen id: 32ecd46bf208036f09c70b0ec9a88b78 Z: 8 valence: 6 core: 2 charge: 0.0 file: /usr/share/gpaw-setups/O.PBE.gz cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2.00) -23.961 0.688 2p(4.00) -9.029 0.598 *s 3.251 0.688 *p 18.182 0.598 *d 0.000 0.619 Using partial waves for O as LCAO basis Reference energy: -29961.988759 Spin-paired calculation Occupation numbers: Fermi-Dirac: width=0.0100 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): 48 ( 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) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0) ( 1 0 0) ( 1 0 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) ( 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 0 0) (-1 0 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 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 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 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 0) ( 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) ( 0 0 1) ( 0 0 1) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 -1) ( 1 0 0) (-1 0 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0) ( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 1 0) ( 1 0 0) (-1 0 0) ( 0 0 1) ( 0 0 -1) ( 0 0 1) ( 0 0 -1) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) ( 0 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) 8 k-points: 2 x 2 x 2 Monkhorst-Pack grid 1 k-point in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.25000000 0.25000000 0.25000000 8/8 Wave functions: Plane wave expansion Cutoff energy: 200.000 eV Number of coefficients (min, max): 480, 480 Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000) Using FFTW library ScaLapack parameters: grid=1x1, blocksize=None Eigensolver Davidson(niter=1, smin=None, normalize=True) Densities: Coarse grid: 14*14*14 grid Fine grid: 28*28*28 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 28*28*28 grid Using the PBE Exchange-Correlation functional Memory estimate: Process memory now: 129.38 MiB Calculator: 3.15 MiB Density: 1.43 MiB Arrays: 0.54 MiB Localized functions: 0.67 MiB Mixer: 0.21 MiB Hamiltonian: 0.37 MiB Arrays: 0.36 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.02 MiB Wavefunctions: 1.35 MiB Arrays psit_nG: 0.35 MiB Eigensolver: 0.74 MiB Projections: 0.08 MiB Projectors: 0.07 MiB PW-descriptor: 0.11 MiB Total number of cores used: 1 Number of atoms: 8 Number of atomic orbitals: 48 Number of bands in calculation: 48 Bands to converge: occupied states only Number of valence electrons: 64 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 48 bands from LCAO basis set .---------. /| | / | | * | | | Mg O | O .-Mg------. | O Mg / |/ / Mg---O----* Positions: 0 Mg 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000) 1 O 0.000000 0.000000 2.106000 ( 0.0000, 0.0000, 0.0000) 2 O 0.000000 2.106000 0.000000 ( 0.0000, 0.0000, 0.0000) 3 Mg 0.000000 2.106000 2.106000 ( 0.0000, 0.0000, 0.0000) 4 O 2.106000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000) 5 Mg 2.106000 0.000000 2.106000 ( 0.0000, 0.0000, 0.0000) 6 Mg 2.106000 2.106000 0.000000 ( 0.0000, 0.0000, 0.0000) 7 O 2.106000 2.106000 2.106000 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 4.212000 0.000000 0.000000 14 0.3009 2. axis: yes 0.000000 4.212000 0.000000 14 0.3009 3. axis: yes 0.000000 0.000000 4.212000 14 0.3009 Lengths: 4.212000 4.212000 4.212000 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.3009 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 10:32:33 +1.66 +inf 39.229533 0 iter: 2 10:32:33 -0.35 +inf 38.717928 0 iter: 3 10:32:33 -1.26 +inf 38.685169 0 iter: 4 10:32:34 -1.77 -1.06 39.788355 0 iter: 5 10:32:35 -0.01 -1.08 44.715743 0 iter: 6 10:32:36 -0.13 -1.24 41.463338 0 iter: 7 10:32:37 -0.11 -1.27 45.451045 0 iter: 8 10:32:37 -1.36 -2.68 45.425710 0 iter: 9 10:32:38 -2.52 -2.59 45.423198 0 iter: 10 10:32:39 -2.12 -2.53 45.406208 0 iter: 11 10:32:40 -2.49 -2.45 45.422819 0 iter: 12 10:32:41 -3.09 -2.84 45.424477 0 iter: 13 10:32:42 -3.76 -3.28 45.424056 0 iter: 14 10:32:43 -4.01 -3.15 45.424511 0 iter: 15 10:32:44 -3.83 -3.60 45.424649 0 iter: 16 10:32:45 -3.80 -3.47 45.424819 0 iter: 17 10:32:46 -5.88 -4.23 45.424818 0 iter: 18 10:32:47 -5.12 -4.29 45.424817 0 iter: 19 10:32:48 -6.47 -4.20 45.424818 0 iter: 20 10:32:49 -8.52 -4.22 45.424818 0 Converged after 20 iterations. Dipole moment: (0.000000, 0.000000, -0.000000) |e|*Ang Energy contributions relative to reference atoms: (reference = -29961.988759) Kinetic: -194.632473 Potential: +269.836469 External: +0.000000 XC: -31.38Memory usage: 232.75 MiB Date: Tue Nov 27 10:39:02 2018 Timing: incl. excl. ----------------------------------------------------------- Hamiltonian: 0.755 0.000 0.0% | Atomic: 0.695 0.002 0.0% | XC Correction: 0.693 0.693 0.1% | Calculate atomic Hamiltonians: 0.029 0.029 0.0% | Communicate: 0.000 0.000 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 0.000 0.000 0.0% | XC 3D grid: 0.031 0.031 0.0% | LCAO initialization: 2.849 0.199 0.0% | LCAO eigensolver: 0.526 0.002 0.0% | Calculate projections: 0.011 0.011 0.0% | DenseAtomicCorrection: 0.021 0.021 0.0% | Distribute overlap matrix: 0.001 0.001 0.0% | Orbital Layouts: 0.072 0.072 0.0% | Potential matrix: 0.361 0.361 0.1% | Sum over cells: 0.058 0.058 0.0% | LCAO to grid: 0.593 0.593 0.1% | Set positions (LCAO WFS): 1.531 0.002 0.0% | Basic WFS set positions: 0.017 0.017 0.0% | Basis functions set positions: 0.000 0.000 0.0% | TCI: Calculate S, T, P: 1.513 1.513 0.3% | PWDescriptor: 0.004 0.004 0.0% | SCF-cycle: 498.742 455.196 86.6% |----------------------------------| Davidson: 31.309 12.619 2.4% || Subspace diag: 6.782 0.056 0.0% | calc_h_matrix: 4.405 4.405 0.8% | diagonalize: 1.223 1.223 0.2% | rotate_psi: 1.098 1.098 0.2% | calc. matrices: 6.501 6.501 1.2% | diagonalize: 4.656 4.656 0.9% | rotate_psi: 0.751 0.751 0.1% | Density: 2.634 0.000 0.0% | Atomic density matrices: 0.153 0.153 0.0% | Mix: 0.367 0.367 0.1% | Multipole moments: 0.004 0.004 0.0% | Pseudo density: 2.110 1.991 0.4% | Symmetrize density: 0.118 0.118 0.0% | Hamiltonian: 8.938 0.006 0.0% | Atomic: 8.210 0.027 0.0% | XC Correction: 8.184 8.184 1.6% || Calculate atomic Hamiltonians: 0.344 0.344 0.1% | Communicate: 0.000 0.000 0.0% | Poisson: 0.003 0.003 0.0% | XC 3D grid: 0.375 0.375 0.1% | Orthonormalize: 0.665 0.004 0.0% | calc_s_matrix: 0.040 0.040 0.0% | inverse-cholesky: 0.451 0.451 0.1% | projections: 0.129 0.129 0.0% | rotate_psi_s: 0.041 0.041 0.0% | Set symmetry: 0.060 0.060 0.0% | Other: 23.510 23.510 4.5% |-| ----------------------------------------------------------- Total: 525.921 100.0%