stdout[0] stdout[0] ___ ___ ___ _ _ _ stdout[0] | | |_ | | | | stdout[0] | | | | | . | | | | stdout[0] |__ | _|___|_____| 0.8.0.7540 stdout[0] |___|_| stdout[0] stdout[0] User: ???@R00-M0-N08-J00.surveyor stdout[0] Date: Tue Jan 18 11:28:56 2011 stdout[0] Arch: BGP stdout[0] Pid: 100 stdout[0] Dir: /gpfs/home/askhl/gpaw/gpaw stdout[0] ase: /gpfs/home/askhl/ase/ase version: 3.5.0 stdout[0] numpy: /soft/apps/python/python-2.6-cnk-gcc/numpy-1.3.0/lib/python2.6/site-packages/numpy stdout[0] units: Angstrom and eV stdout[0] Using default value for grid spacing. stdout[0] stdout[0] Memory estimate stdout[0] --------------- stdout[0] Calculator 115.06 MiB stdout[0] Initial overhead 101.69 MiB stdout[0] Density 5.09 MiB stdout[0] Arrays 1.94 MiB stdout[0] Localized functions 0.19 MiB stdout[0] Mixer 0.42 MiB stdout[0] Interpolator 2.54 MiB stdout[0] Hamiltonian 7.99 MiB stdout[0] Arrays 1.27 MiB stdout[0] Restrictor 1.42 MiB stdout[0] XC 0.00 MiB stdout[0] Poisson 5.29 MiB stdout[0] vbar 0.01 MiB stdout[0] Wavefunctions 0.29 MiB stdout[0] C [qnM] 0.00 MiB stdout[0] S, T [2 x qmm] 0.01 MiB stdout[0] P [aqMi] 0.00 MiB stdout[0] TCI 0.00 MiB stdout[0] BasisFunctions 0.28 MiB stdout[0] Eigensolver 0.00 MiB stdout[0] stdout[0] Positions: stdout[0] 0 O 4.0000 4.7632 4.5963 stdout[0] 1 H 4.0000 5.5265 4.0000 stdout[0] 2 H 4.0000 4.0000 4.0000 stdout[0] stdout[0] .-------------------. /| | / | | / | | / | | / | | * | | | | | | | O | | | H | | | | | .-------------------. | / / | / / | / / | / / |/ / *-------------------* stdout[0] stdout[0] Unit Cell: stdout[0] Periodic X Y Z Points Spacing stdout[0] -------------------------------------------------------------------- stdout[0] 1. axis: no 8.000000 0.000000 0.000000 40 0.2000 stdout[0] 2. axis: no 0.000000 9.526478 0.000000 48 0.1985 stdout[0] 3. axis: no 0.000000 0.000000 8.596309 44 0.1954 stdout[0] stdout[0] H-setup: stdout[0] name : Hydrogen stdout[0] id : 4766778ce56282eaa64abeb28b7c1de3 stdout[0] Z : 1 stdout[0] valence: 1 stdout[0] core : 0 stdout[0] charge : 0.0 stdout[0] file : /soft/apps/gpaw-setups-0.6.6300/H.LDA.gz stdout[0] cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 stdout[0] valence states: stdout[0] energy radius stdout[0] 1s(1) -6.353 0.476 stdout[0] *s 20.858 0.476 stdout[0] *p 0.000 0.476 stdout[0] stdout[0] LCAO basis set for H: Name: dzp Basis set was loaded from file /soft/apps/gpaw-setups-0.6.6300/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization stdout[0] stdout[0] O-setup: stdout[0] name : Oxygen stdout[0] id : 5f3f27ba17355653aa2069308cb75aea stdout[0] Z : 8 stdout[0] valence: 6 stdout[0] core : 2 stdout[0] charge : 0.0 stdout[0] file : /soft/apps/gpaw-setups-0.6.6300/O.LDA.gz stdout[0] cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 stdout[0] valence states: stdout[0] energy radius stdout[0] 2s(2) -23.752 0.741 stdout[0] 2p(4) -9.195 0.741 stdout[0] *s 3.459 0.741 stdout[0] *p 18.016 0.741 stdout[0] *d 0.000 0.741 stdout[0] stdout[0] LCAO basis set for O: Name: dzp Basis set was loaded from file /soft/apps/gpaw-setups-0.6.6300/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital l=0, rc=2.2812 Bohr: 2s-dz split-valence wave l=1, rc=2.9375 Bohr: 2p-dz split-valence wave l=2, rc=5.3438 Bohr: d-type Gaussian polarization stdout[0] stdout[0] Using the LDA Exchange-Correlation Functional. stdout[0] Spin-Paired Calculation stdout[0] Total Charge: 0.000000 stdout[0] Fermi Temperature: 0.000000 stdout[0] Mode: LCAO stdout[0] Eigensolver: lcao (direct) stdout[0] Poisson Solver: Jacobi (3 nearest neighbors central finite-difference stencil) stdout[0] Interpolation: 6th Order stdout[0] Reference Energy: -2052.166723 stdout[0] stdout[0] Gamma Point Calculation stdout[0] Total number of cores used: 8 stdout[0] Domain Decomposition: 2 x 2 x 2 stdout[0] Diagonalizer layout: Serial LAPACK stdout[0] stdout[0] 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) stdout[0] Linear Mixing Parameter: 0.25 stdout[0] Pulay Mixing with 3 Old Densities stdout[0] No Damping of Long Wave Oscillations stdout[0] stdout[0] Convergence Criteria: stdout[0] Total Energy Change: 0.0005 eV / electron stdout[0] Integral of Absolute Density Change: 0.0001 electrons stdout[0] Integral of Absolute Eigenstate Change: 1e-09 stdout[0] Number of Bands in Calculation: 23 stdout[0] Bands to Converge: Occupied States Only stdout[0] Number of Valence Electrons: 8 stdout[0] log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson stdout[0] iter: 1 11:29:05 -15.02282 0 17 stdout[0] iter: 2 11:29:08 -0.8 -14.09076 0 10 stdout[0] iter: 3 11:29:10 -1.0 -13.90976 0 10 stdout[0] iter: 4 11:29:12 -1.2 -13.86544 0 10 stdout[0] iter: 5 11:29:14 -2.3 -13.86422 0 6 stdout[0] iter: 6 11:29:16 -2.8 -13.86424 0 4 stdout[0] iter: 7 11:29:17 -3.0 -13.86423 0 4 stdout[0] iter: 8 11:29:18 -3.7 -13.86426 0 3 stdout[0] iter: 9 11:29:19 -3.9 -13.86427 0 3 stdout[0] iter: 10 11:29:20 -4.1 -13.86426 0 2 stdout[0] ------------------------------------ stdout[0] Converged After 10 Iterations. stdout[0] stdout[0] Energy Contributions Relative to Reference Atoms:(reference = -2052.16672) stdout[0] ------------------------- stdout[0] Kinetic: +16.53688 stdout[0] Potential: -16.28845 stdout[0] External: +0.00000 stdout[0] XC: -14.21305 stdout[0] Entropy (-ST): -0.00000 stdout[0] Local: +0.10036 stdout[0] ------------------------- stdout[0] Free Energy: -13.86426 stdout[0] Zero Kelvin: -13.86426 stdout[0] stdout[0] Fermi Level: -2.68698 stdout[0] Band Eigenvalues Occupancy 0 -24.54028 2.00000 1 -12.64195 2.00000 2 -8.63945 2.00000 3 -6.54310 2.00000 4 1.16915 0.00000 5 3.41869 0.00000 6 11.20498 0.00000 7 12.88306 0.00000 8 16.25440 0.00000 9 16.47588 0.00000 10 21.02283 0.00000 11 21.93238 0.00000 12 22.37514 0.00000 13 26.49494 0.00000 14 33.43852 0.00000 15 36.60892 0.00000 16 42.91442 0.00000 17 43.34765 0.00000 18 55.74324 0.00000 19 56.25391 0.00000 20 60.60521 0.00000 21 67.80251 0.00000 22 71.93391 0.00000 stdout[0] stdout[0] stdout[0] Total Charge: -0.000000 electrons stdout[0] Dipole Moment: [ 1.20658793e-13 1.49578716e-13 -3.84566181e-01] stdout[0] Memory usage: 110.71 MB stdout[0] ============================================================ stdout[0] Timing: incl. excl. stdout[0] ============================================================ stdout[0] Initialization: 9.500 2.627 10.6% |---| stdout[0] Basic WFS set positions: 0.001 0.001 0.0% | stdout[0] Basis functions set positions: 0.031 0.031 0.1% | stdout[0] Hamiltonian: 3.483 0.001 0.0% | stdout[0] Atomic: 0.001 0.001 0.0% | stdout[0] Communicate energies: 0.279 0.279 1.1% | stdout[0] Hartree integrate/restrict: 0.016 0.016 0.1% | stdout[0] Initialize Hamiltonian: 0.024 0.024 0.1% | stdout[0] Poisson: 2.792 2.792 11.2% |---| stdout[0] XC 3D grid: 0.368 0.368 1.5% || stdout[0] vbar: 0.002 0.002 0.0% | stdout[0] TCI: Calculate S, T, P: 0.015 0.015 0.1% | stdout[0] TCI: Evaluate splines: 3.344 3.344 13.4% |----| stdout[0] SCF-cycle: 15.279 0.030 0.1% | stdout[0] Density: 0.518 0.002 0.0% | stdout[0] Atomic density matrices: 0.001 0.001 0.0% | stdout[0] Mix: 0.245 0.245 1.0% | stdout[0] Multipole moments: 0.165 0.165 0.7% | stdout[0] Normalize: 0.009 0.009 0.0% | stdout[0] Pseudo density: 0.097 0.007 0.0% | stdout[0] Calculate density matrix: 0.003 0.003 0.0% | stdout[0] Construct density: 0.087 0.087 0.4% | stdout[0] Hamiltonian: 14.576 0.005 0.0% | stdout[0] Atomic: 0.012 0.012 0.0% | stdout[0] Communicate energies: 2.523 2.523 10.1% |---| stdout[0] Hartree integrate/restrict: 0.140 0.140 0.6% | stdout[0] Poisson: 8.572 8.572 34.5% |-------------| stdout[0] XC 3D grid: 3.303 3.303 13.3% |----| stdout[0] vbar: 0.021 0.021 0.1% | stdout[0] LCAO eigensolver: 0.155 0.008 0.0% | stdout[0] Atomic Hamiltonian: 0.001 0.001 0.0% | stdout[0] Calculate projections: 0.001 0.001 0.0% | stdout[0] Distribute overlap matrix: 0.035 0.035 0.1% | stdout[0] Orbital Layouts: 0.027 0.027 0.1% | stdout[0] Potential matrix: 0.084 0.084 0.3% | stdout[0] Other: 0.092 0.092 0.4% | stdout[0] ============================================================ stdout[0] Total: 24.872 100.0% stdout[0] ============================================================ stdout[0] date: Tue Jan 18 11:29:21 2011