___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 1.4.0 |___|_| User: fc@mozart Date: Tue Nov 27 09:49:31 2018 Arch: x86_64 Pid: 12935 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: [8 8 8] 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 ... Al-setup: name: Aluminium id: 0292cae29f5d6237e50f6abdd43a7bdd Z: 13 valence: 3 core: 10 charge: 0.0 file: /usr/share/gpaw-setups/Al.PBE.gz cutoffs: 1.08(comp), 1.91(filt), 2.36(core), lmax=2 valence states: energy radius 3s(2.00) -7.753 1.085 3p(1.00) -2.712 1.085 *s 19.459 1.085 *p 24.499 1.085 *d 0.000 1.085 Using partial waves for Al as LCAO basis Reference energy: -6603.423265 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 -1) ( 1 0 -1) ( 1 0 -1) ( 1 -1 0) ( 0 1 0) ( 0 0 1) ( 1 0 0) ( 1 -1 0) ( 1 -1 0) ( 1 0 -1) ( 0 0 1) ( 0 1 0) ( 1 -1 0) ( 1 0 0) ( 1 0 -1) ( 1 0 -1) ( 1 -1 0) ( 1 -1 0) ( 1 -1 0) ( 1 -1 0) ( 0 1 -1) ( 0 0 -1) ( 1 0 0) ( 1 0 -1) ( 0 -1 1) ( 0 -1 0) ( 0 0 -1) ( 0 1 -1) ( 1 0 -1) ( 1 0 0) ( 0 -1 0) ( 0 -1 1) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 0) ( 0 1 -1) ( 0 1 -1) ( 1 0 0) ( 0 1 -1) ( 0 0 1) (-1 1 0) ( 1 0 -1) ( 0 1 0) ( 0 0 1) (-1 1 0) ( 1 0 0) ( 0 1 -1) ( 0 0 -1) (-1 1 0) ( 0 1 -1) ( 0 1 -1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 -1) (-1 1 0) ( 1 0 0) ( 0 1 0) ( 0 -1 1) (-1 0 1) ( 1 0 -1) ( 0 1 0) ( 0 1 0) ( 1 0 0) (-1 0 1) ( 0 -1 1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 1) ( 0 -1 1) ( 1 0 -1) ( 0 1 -1) ( 0 -1 0) (-1 0 0) ( 1 -1 0) ( 0 0 1) ( 0 1 -1) ( 1 0 -1) (-1 0 0) ( 0 -1 0) ( 0 -1 0) (-1 0 1) ( 0 -1 1) ( 0 -1 1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) (-1 0 1) ( 1 -1 0) ( 0 0 -1) ( 0 -1 1) (-1 0 0) ( 1 -1 0) ( 0 0 1) ( 0 -1 1) (-1 0 0) ( 1 -1 0) ( 0 0 -1) (-1 1 0) (-1 1 0) (-1 1 0) (-1 1 0) (-1 0 1) (-1 0 1) ( 0 1 0) ( 0 1 -1) (-1 0 1) (-1 0 0) ( 0 0 1) ( 0 -1 1) ( 0 1 -1) ( 0 1 0) (-1 0 0) (-1 0 1) ( 0 -1 1) ( 0 0 1) (-1 0 1) (-1 0 1) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 1 0) (-1 0 0) ( 0 0 -1) ( 0 -1 0) (-1 1 0) (-1 0 1) (-1 0 0) (-1 1 0) ( 0 -1 0) ( 0 0 -1) (-1 0 1) (-1 1 0) Note: your k-points are not as symmetric as your crystal! 512 k-points: 8 x 8 x 8 Monkhorst-Pack grid 60 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.06250000 0.06250000 -0.06250000 6/512 1: 0.06250000 0.06250000 0.06250000 2/512 2: 0.18750000 -0.06250000 -0.06250000 6/512 3: 0.18750000 0.06250000 -0.18750000 12/512 4: 0.18750000 0.06250000 -0.06250000 12/512 5: 0.18750000 0.06250000 0.06250000 6/512 6: 0.18750000 0.18750000 -0.18750000 6/512 7: 0.18750000 0.18750000 -0.06250000 6/512 8: 0.18750000 0.18750000 0.06250000 6/512 9: 0.18750000 0.18750000 0.18750000 2/512 ... 59: 0.43750000 0.43750000 0.43750000 2/512 Wave functions: Plane wave expansion Cutoff energy: 200.000 eV Number of coefficients (min, max): 101, 113 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: 8*8*8 grid Fine grid: 16*16*16 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 16*16*16 grid Using the PBE Exchange-Correlation functional Memory estimate: Process memory now: 83.80 MiB Calculator: 1.54 MiB Density: 0.21 MiB Arrays: 0.10 MiB Localized functions: 0.07 MiB Mixer: 0.04 MiB Hamiltonian: 0.07 MiB Arrays: 0.07 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.00 MiB Wavefunctions: 1.26 MiB Arrays psit_nG: 0.41 MiB Eigensolver: 0.02 MiB Projections: 0.05 MiB Projectors: 0.69 MiB PW-descriptor: 0.09 MiB Total number of cores used: 1 Number of atoms: 1 Number of atomic orbitals: 4 Number of bands in calculation: 4 Bands to converge: occupied states only Number of valence electrons: 3 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 4 bands from LCAO basis set Al Positions: 0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 0.000000 2.025000 2.025000 8 0.2923 2. axis: yes 2.025000 0.000000 2.025000 8 0.2923 3. axis: yes 2.025000 2.025000 0.000000 8 0.2923 Lengths: 2.863782 2.863782 2.863782 Angles: 60.000000 60.000000 60.000000 Effective grid spacing dv^(1/3) = 0.3189 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 09:49:57 +1.60 +inf -3.710693 29 iter: 2 09:49:57 -0.24 +inf -3.737552 4 iter: 3 09:49:57 -1.75 +inf -3.738838 3 iter: 4 09:49:58 -2.66 -0.92 -3.738727 4 iter: 5 09:49:58 -1.77 -0.94 -3.738203 29 iter: 6 09:49:59 -3.05 -2.41 -3.738275 2 iter: 7 09:49:59 -3.23 -2.44 -3.738413 3 iter: 8 09:50:00 -3.85 -2.04 -3.738329 4 iter: 9 09:50:00 -4.88 -3.08 -3.738328 3 iter: 10 09:50:00 -5.58 -3.04 -3.738327 3 iter: 11 09:50:01 -5.84 -3.65 -3.738328 2 iter: 12 09:50:01 -6.95 -3.98 -3.738328 2 iter: 13 09:50:02 -6.85 -4.14 -3.738328 2 iter: 14 09:50:02 -7.95 -4.83 -3.738328 2 Converged after 14 iterations. Dipole moment: (-0.000000, -0.000000, -0.000000) |e|*Ang Energy contributions relative to reference atoms: (reference = -6603.423265) Kinetic: +3.385448 Potential: -1.533262 External: +0.000000 XC: -5.577021 Entropy (-ST): -0.000211 Local: -0.013387 -------------------------- Free energy: -3.738433 Extrapolated: -3.738328 Fermi level: 7.08674 Warning: Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 0 -3.60780 0.02344 0 1 16.26185 0.00000 0 2 17.76991 0.00000 1 0 -3.88947 0.00781 1 1 17.90100 0.00000 1 2 19.34902 0.00000 Writing to Al_gs.gpw (mode='') Timing: incl. excl. ----------------------------------------------------------- Hamiltonian: 0.079 0.000 0.0% | Atomic: 0.072 0.001 0.0% | XC Correction: 0.071 0.071 0.0% | Calculate atomic Hamiltonians: 0.000 0.000 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: 0.006 0.006 0.0% | LCAO initialization: 0.810 0.042 0.0% | LCAO eigensolver: 0.350 0.004 0.0% | Calculate projections: 0.002 0.002 0.0% | DenseAtomicCorrection: 0.007 0.007 0.0% | Distribute overlap matrix: 0.001 0.001 0.0% | Orbital Layouts: 0.056 0.056 0.0% | Potential matrix: 0.015 0.015 0.0% | Sum over cells: 0.265 0.265 0.0% | LCAO to grid: 0.059 0.059 0.0% | Set positions (LCAO WFS): 0.359 0.003 0.0% | Basic WFS set positions: 0.004 0.004 0.0% | Basis functions set positions: 0.000 0.000 0.0% | TCI: Calculate S, T, P: 0.352 0.352 0.0% | PWDescriptor: 0.047 0.047 0.0% | SCF-cycle: 5.500 0.544 0.0% | Davidson: 3.498 1.437 0.1% | Subspace diag: 0.793 0.083 0.0% | calc_h_matrix: 0.488 0.488 0.0% | diagonalize: 0.141 0.141 0.0% | rotate_psi: 0.081 0.081 0.0% | calc. matrices: 0.973 0.973 0.0% | diagonalize: 0.238 0.238 0.0% | rotate_psi: 0.056 0.056 0.0% | Density: 0.274 0.000 0.0% | Atomic density matrices: 0.038 0.038 0.0% | Mix: 0.015 0.015 0.0% | Multipole moments: 0.002 0.002 0.0% | Pseudo density: 0.220 0.193 0.0% | Symmetrize density: 0.027 0.027 0.0% | Hamiltonian: 1.110 0.005 0.0% | Atomic: 1.033 0.009 0.0% | XC Correction: 1.024 1.024 0.0% | Calculate atomic Hamiltonians: 0.004 0.004 0.0% | Communicate: 0.000 0.000 0.0% | Poisson: 0.001 0.001 0.0% | XC 3D grid: 0.067 0.067 0.0% | Orthonormalize: 0.073 0.006 0.0% | calc_s_matrix: 0.011 0.011 0.0% | inverse-cholesky: 0.042 0.042 0.0% | projections: 0.011 0.011 0.0% | rotate_psi_s: 0.002 0.002 0.0% | Set symmetry: 0.090 0.090 0.0% | Other: 2045.851 2045.851 99.7% |---------------------------------------| ----------------------------------------------------------- Total: 2052.376 100.0% Memory usage: 169.72 MiB Date: Tue Nov 27 10:23:43 2018