askhl@loki:~$ python vdw-spin.py ___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 1.3.0b1 |___|_| User: askhl@loki Date: Mon Mar 20 03:26:41 2017 Arch: x86_64 Pid: 30013 Python: 2.7.12 gpaw: /home/askhl/src/gpaw/gpaw _gpaw: /home/askhl/src/gpaw/build/lib.linux-x86_64-2.7/_gpaw.so ase: /home/askhl/src/ase/ase (version 3.14.0b1) numpy: /usr/lib/python2.7/dist-packages/numpy (version 1.11.0) scipy: /usr/lib/python2.7/dist-packages/scipy (version 0.17.0) units: Angstrom and eV cores: 1 Input parameters: kpts: [8 8 8] mode: {ecut: 500.0, name: pw} spinpol: True xc: {libvdwxc_name: vdW-DF-CX, mode: auto, name: vdW-DF-CX, pfft_grid: None, semilocal_xc: GGA_X_LV_RPW86+LDA_C_PW, setup_name: revPBE, type: libvdwxc, vdwcoef: 1.0} System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... Fe-setup: name: Iron id: a355194195b10cb31442109cc8c5ea4c Z: 26 valence: 8 core: 18 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Fe.revPBE.gz cutoffs: 1.06(comp), 2.06(filt), 2.67(core), lmax=2 valence states: energy radius 4s(2.00) -5.229 1.164 4p(0.00) -1.300 1.058 3d(6.00) -7.449 1.058 *s 21.982 1.164 *p 25.911 1.058 *d 19.763 1.058 Using partial waves for Fe as LCAO basis Reference energy: -34623.248058 Spin-polarized calculation. Magnetic moment: 1.000000 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): 48 ( 1 1 1) ( 1 1 1) ( 1 1 1) ( 1 1 1) ( 1 1 1) ( 1 1 1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0) ( 0 -1 0) (-1 0 0) ( 0 0 -1) (-1 0 0) ( 0 0 -1) ( 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) (-1 -1 -1) (-1 -1 -1) ( 0 0 1) (-1 -1 -1) ( 0 1 0) (-1 -1 -1) ( 0 1 0) ( 0 0 1) ( 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) (-1 -1 -1) (-1 -1 -1) ( 0 0 1) (-1 -1 -1) ( 1 0 0) (-1 -1 -1) ( 1 0 0) ( 0 0 1) ( 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) (-1 -1 -1) (-1 -1 -1) ( 0 1 0) (-1 -1 -1) ( 1 0 0) (-1 -1 -1) ( 1 0 0) ( 0 1 0) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 0 0 -1) ( 1 1 1) ( 1 1 1) ( 0 -1 0) ( 0 -1 0) (-1 0 0) (-1 0 0) ( 0 -1 0) (-1 0 0) ( 1 1 1) (-1 0 0) ( 1 1 1) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 0 -1 0) ( 1 1 1) ( 1 1 1) ( 0 0 -1) ( 0 0 -1) (-1 0 0) (-1 0 0) ( 0 0 -1) (-1 0 0) ( 1 1 1) (-1 0 0) ( 1 1 1) ( 0 0 -1) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) (-1 0 0) ( 1 1 1) ( 1 1 1) ( 0 0 -1) ( 0 0 -1) ( 0 -1 0) ( 0 -1 0) ( 0 0 -1) ( 0 -1 0) ( 1 1 1) ( 0 -1 0) ( 1 1 1) ( 0 0 -1) (-1 -1 -1) (-1 -1 -1) (-1 -1 -1) (-1 -1 -1) (-1 -1 -1) (-1 -1 -1) ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 0 0 1) ( 0 1 0) ( 0 0 1) ( 1 0 0) ( 0 0 1) ( 1 0 0) ( 0 1 0) 512 k-points: 8 x 8 x 8 Monkhorst-Pack grid 26 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: 0.18750000 -0.06250000 -0.06250000 8/512 2: 0.18750000 0.06250000 -0.06250000 24/512 3: 0.18750000 0.18750000 -0.18750000 6/512 4: 0.31250000 -0.06250000 -0.06250000 24/512 5: 0.31250000 0.06250000 -0.18750000 24/512 6: 0.31250000 0.06250000 -0.06250000 24/512 7: 0.31250000 0.18750000 -0.18750000 24/512 8: 0.31250000 0.31250000 -0.31250000 6/512 9: 0.31250000 0.31250000 0.18750000 12/512 ... 25: 0.43750000 0.43750000 0.43750000 8/512 Wave functions: Plane wave expansion Cutoff energy: 500.000 eV Number of coefficients (min, max): 290, 321 Using Numpy's FFT 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: 10*10*10 grid Fine grid: 20*20*20 grid Total Charge: 0.000000 Density mixing: Method: sum 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 20*20*20 grid Using the vdW-DF-CX Exchange-Correlation functional Details: GGA kernel: GGA_X_LV_RPW86+LDA_C_PW DENS NSPINS NSPINS 2 Memory estimate: Process memory now: 34.74 MiB Calculator: 4.26 MiB Density: 0.49 MiB Arrays: 0.27 MiB Localized functions: 0.15 MiB Mixer: 0.08 MiB Hamiltonian: 0.20 MiB Arrays: 0.20 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.00 MiB Wavefunctions: 3.57 MiB Arrays psit_nG: 2.29 MiB Eigensolver: 0.08 MiB Projections: 0.13 MiB Projectors: 0.89 MiB Overlap op: 0.05 MiB PW-descriptor: 0.13 MiB Total number of cores used: 1 Number of atoms: 1 Number of atomic orbitals: 9 Number of bands in calculation: 9 Bands to converge: occupied states only Number of valence electrons: 8 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 9 bands from LCAO basis set Fe Positions: 0 Fe 0.000000 0.000000 0.000000 Unit cell: periodic x y z points spacing 1. axis: yes -1.435000 1.435000 1.435000 10 0.2029 2. axis: yes 1.435000 -1.435000 1.435000 10 0.2029 3. axis: yes 1.435000 1.435000 -1.435000 10 0.2029 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:26:44 +2.31 +inf 13.757011 3 +1.4545 iter: 2 03:26:44 +0.27 +inf 13.685726 2 +1.4487 iter: 3 03:26:45 -0.93 +inf 13.675263 2 +1.4482 iter: 4 03:26:46 -1.03 -1.45 13.656036 3 +1.5426 iter: 5 03:26:47 -0.64 -1.51 13.609669 32 +1.7021 iter: 6 03:26:47 -1.28 -1.82 13.495128 4 +1.8524 iter: 7 03:26:48 -0.81 -1.85 13.366165 4 +2.0604 iter: 8 03:26:49 -1.62 -2.50 13.371633 3 +2.0512 iter: 9 03:26:50 -2.71 -2.84 13.371370 2 +2.0510 iter: 10 03:26:50 -2.36 -2.90 13.360948 3 +2.0712 iter: 11 03:26:51 -2.58 -2.60 13.345463 2 +2.1103 iter: 12 03:26:52 -1.94 -2.51 13.334580 3 +2.1597 iter: 13 03:26:52 -2.70 -2.93 13.332283 3 +2.1640 iter: 14 03:26:53 -2.64 -3.21 13.331526 3 +2.1888 iter: 15 03:26:53 -3.26 -3.66 13.331121 3 +2.1848 iter: 16 03:26:54 -3.36 -3.58 13.331328 2 +2.1751 iter: 17 03:26:54 -4.63 -3.84 13.331361 2 +2.1760 iter: 18 03:26:55 -3.43 -4.15 13.331174 3 +2.1853 iter: 19 03:26:56 -4.80 -4.51 13.331155 2 +2.1852 iter: 20 03:26:56 -5.67 -4.59 13.331159 2 +2.1854 iter: 21 03:26:57 -5.58 -4.62 13.331152 2 +2.1847 iter: 22 03:26:57 -6.97 -4.62 13.331152 2 +2.1847 iter: 23 03:26:58 -5.07 -4.64 13.331132 2 +2.1833 iter: 24 03:26:58 -5.90 -4.78 13.331132 2 +2.1836 iter: 25 03:26:59 -7.04 -4.88 13.331132 2 +2.1836 iter: 26 03:26:59 -5.33 -4.96 13.331140 2 +2.1846 iter: 27 03:27:00 -6.73 -5.42 13.331139 2 +2.1846 iter: 28 03:27:01 -8.01 -5.46 13.331139 1 +2.1846 Converged after 28 iterations. Total magnetic moment: 2.184605 Local magnetic moments: 0 Fe 2.184605 Energy contributions relative to reference atoms: (reference = -34623.248058) Kinetic: +7.294758 Potential: -6.218616 External: +0.000000 XC: +12.202382 Entropy (-ST): -0.028098 Local: +0.066664 -------------------------- Free energy: +13.317090 Extrapolated: +13.331139 Non-local vdW-DF-CX correlation energy: 0.211708 Semilocal GGA_X_LV_RPW86+LDA_C_PW energy: -47.490904 (Not including atomic contributions) Spin contamination: 0.057392 electrons Fermi level: 9.46765 Warning: Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 2 7.22684 0.01172 9.14079 0.01129 0 3 7.31102 0.01172 9.24519 0.01058 0 4 8.28851 0.01172 10.83109 0.00000 0 5 8.47915 0.01172 11.07476 0.00000 1 2 7.03315 0.01562 8.91256 0.01556 1 3 7.79746 0.01562 9.76807 0.00074 1 4 8.36134 0.01562 10.91516 0.00000 1 5 8.36203 0.01562 10.91528 0.00000 Timing: incl. excl. ----------------------------------------------------------- Hamiltonian: 0.249 0.000 0.0% | Atomic: 0.196 0.001 0.0% | XC Correction: 0.195 0.195 1.0% | Calculate atomic Hamiltonians: 0.001 0.001 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: 0.052 0.001 0.0% | van der Waals: 0.050 0.001 0.0% | libvdwxc nonlocal: 0.028 0.028 0.1% | redistribute: 0.003 0.003 0.0% | semilocal: 0.018 0.018 0.1% | LCAO initialization: 1.185 0.083 0.4% | LCAO eigensolver: 0.522 0.002 0.0% | Calculate projections: 0.001 0.001 0.0% | DenseAtomicCorrection: 0.006 0.006 0.0% | Distribute overlap matrix: 0.001 0.001 0.0% | Orbital Layouts: 0.037 0.037 0.2% | Potential matrix: 0.243 0.243 1.2% | Sum over cells: 0.232 0.232 1.2% | LCAO to grid: 0.176 0.176 0.9% | Set positions (LCAO WFS): 0.403 0.000 0.0% | Basic WFS set positions: 0.002 0.002 0.0% | Basis functions set positions: 0.000 0.000 0.0% | TCI: Calculate S, T, P: 0.400 0.400 2.0% || PWDescriptor: 0.002 0.002 0.0% | SCF-cycle: 17.071 0.309 1.6% || Davidson: 6.605 2.744 13.9% |-----| calc. matrices: 3.287 3.287 16.6% |------| diagonalize: 0.317 0.317 1.6% || rotate_psi: 0.256 0.256 1.3% || Density: 1.948 0.001 0.0% | Atomic density matrices: 0.073 0.073 0.4% | Mix: 0.058 0.058 0.3% | Multipole moments: 0.003 0.003 0.0% | Pseudo density: 1.813 1.660 8.4% |--| Symmetrize density: 0.153 0.153 0.8% | Hamiltonian: 4.904 0.009 0.0% | Atomic: 3.890 0.014 0.1% | XC Correction: 3.876 3.876 19.6% |-------| Calculate atomic Hamiltonians: 0.021 0.021 0.1% | Communicate: 0.000 0.000 0.0% | Poisson: 0.002 0.002 0.0% | XC 3D grid: 0.982 0.025 0.1% | van der Waals: 0.957 0.026 0.1% | libvdwxc nonlocal: 0.535 0.535 2.7% || redistribute: 0.047 0.047 0.2% | semilocal: 0.348 0.348 1.8% || Orthonormalize: 0.034 0.001 0.0% | Band Layouts: 0.001 0.000 0.0% | Inverse Cholesky: 0.001 0.001 0.0% | calc_s_matrix: 0.005 0.005 0.0% | projections: 0.021 0.021 0.1% | rotate_psi: 0.006 0.006 0.0% | Subspace diag: 3.270 0.060 0.3% | Band Layouts: 0.098 0.014 0.1% | Diagonalize: 0.073 0.073 0.4% | Distribute results: 0.011 0.011 0.1% | calc_h_matrix: 2.884 2.884 14.6% |-----| rotate_psi: 0.228 0.228 1.2% | Set symmetry: 0.063 0.063 0.3% | Other: 1.206 1.206 6.1% |-| ----------------------------------------------------------- Total: 19.775 100.0% Memory usage: 57.95 MiB Date: Mon Mar 20 03:27:01 2017