___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 24.1.0 |___|_| User: jensj@sylg.fysik.dtu.dk Date: Tue Apr 23 06:13:45 2024 Arch: x86_64 Pid: 46625 CWD: /tmp/gpaw-docs/gpaw/doc/documentation Python: 3.10.4 gpaw: /tmp/gpaw-docs/gpaw/gpaw (dce795eec7) _gpaw: /tmp/gpaw-docs/gpaw/_gpaw.cpython-310-x86_64-linux-gnu.so (dce795eec7) ase: /tmp/gpaw-docs/venv/lib/python3.10/site-packages/ase (version 3.23.0b1) numpy: /tmp/gpaw-docs/venv/lib/python3.10/site-packages/numpy (version 1.26.4) scipy: /tmp/gpaw-docs/venv/lib/python3.10/site-packages/scipy (version 1.13.0) libxc: 5.2.3 units: Angstrom and eV cores: 1 OpenMP: False OMP_NUM_THREADS: 1 DEBUG-MODE: true Input parameters: mode: fd nbands: 2 System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... species: H: name: Hydrogen id: 4766778ce56282eaa64abeb28b7c1de3 Z: 1.0 valence: 1 core: 0 charge: 0.0 file: /home/modules/software/GPAW-setups/0.9.20000/H.LDA.gz compensation charges: {type: gauss, rc: 0.15, lmax: 2} cutoffs: {filter: 0.85, core: 0.53} projectors: # energy rcut - 1s(1.00) -6.353 0.476 - s 20.858 0.476 - p 0.000 0.476 # Using partial waves for H as LCAO basis Reference energy: -24.257917 # eV Spin-paired calculation Convergence criteria: Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron Maximum number of scf [iter]ations: 333 (Square brackets indicate name in SCF output, whereas a 'c' in the SCF output indicates the quantity has converged.) Symmetries present (total): 16 ( 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 -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) ( 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) (-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) (-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 ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Occupation numbers: # Zero width Eigensolver Davidson(niter=2) Densities: Coarse grid: 28*28*28 grid Fine grid: 56*56*56 grid Total Charge: 0.000000 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.25 old densities: 3 Damping of long wavelength oscillations: 1 # (no daming) Hamiltonian: XC and Coulomb potentials evaluated on a 56*56*56 grid Using the LDA Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian FFT axes: [] FST axes: [0, 1, 2] Memory estimate: Process memory now: 172.29 MiB Calculator: 9.51 MiB Density: 5.41 MiB Arrays: 4.11 MiB Localized functions: 0.41 MiB Mixer: 0.90 MiB Hamiltonian: 2.72 MiB Arrays: 2.69 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.03 MiB Wavefunctions: 1.37 MiB Arrays psit_nG: 0.30 MiB Eigensolver: 1.05 MiB Projections: 0.00 MiB Projectors: 0.02 MiB Total number of cores used: 1 Number of atoms: 2 Number of atomic orbitals: 2 Number of bands in calculation: 2 Number of valence electrons: 2 Bands to converge: occupied ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 2 bands from LCAO basis set .--------------. /| | / | | / | | * | | | | H | | | H | | .--------------. | / / | / / |/ / *--------------* Positions: 0 H 3.000000 3.000000 2.630000 ( 0.0000, 0.0000, 0.0000) 1 H 3.000000 3.000000 3.370000 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: no 6.000000 0.000000 0.000000 28 0.2143 2. axis: no 0.000000 6.000000 0.000000 28 0.2143 3. axis: no 0.000000 0.000000 6.000000 28 0.2143 Lengths: 6.000000 6.000000 6.000000 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.2143 iter time total log10-change: energy eigst dens iter: 1 06:13:46 -7.322733 iter: 2 06:13:46 -7.004088 +0.17 -0.42 iter: 3 06:13:46 -6.680960 +0.54 -0.54 iter: 4 06:13:46 -6.626788 -0.25 -0.96 iter: 5 06:13:46 -6.627783 -0.96 -1.88 iter: 6 06:13:46 -6.627414c -2.20 -1.93 iter: 7 06:13:46 -6.627347c -3.47 -2.37 iter: 8 06:13:46 -6.627347c -3.85 -2.95 iter: 9 06:13:46 -6.627347c -5.22 -3.54 iter: 10 06:13:46 -6.627349c -6.05 -3.76 iter: 11 06:13:47 -6.627349c -6.05 -3.79 iter: 12 06:13:47 -6.627349c -7.19 -4.63c iter: 13 06:13:47 -6.627349c -7.80c -5.00c Converged after 13 iterations. Dipole moment: (0.000000, 0.000000, 0.000000) |e|*Ang Energy contributions relative to reference atoms: (reference = -24.257917) Kinetic: +7.310020 Potential: -8.722324 External: +0.000000 XC: -5.162338 Entropy (-ST): +0.000000 Local: -0.052707 SIC: +0.000000 -------------------------- Free energy: -6.627349 Extrapolated: -6.627349 Band Eigenvalues Occupancy 0 -10.22789 2.00000 1 1.51850 0.00000 Fermi level: -4.35470 Forces in eV/Ang: 0 H 0.00000 -0.00000 -0.84513 1 H 0.00000 0.00000 0.84513 Timing: incl. excl. ----------------------------------------------------------- Forces: 0.003 0.003 0.3% | Hamiltonian: 0.059 0.000 0.0% | Atomic: 0.011 0.000 0.0% | XC Correction: 0.011 0.011 0.8% | Calculate atomic Hamiltonians: 0.000 0.000 0.0% | Communicate: 0.000 0.000 0.0% | Hartree integrate/restrict: 0.001 0.001 0.1% | Initialize Hamiltonian: 0.001 0.001 0.1% | Poisson: 0.023 0.001 0.1% | Communicate from 1D: 0.002 0.002 0.2% | Communicate from 2D: 0.002 0.002 0.1% | Communicate to 1D: 0.003 0.003 0.2% | Communicate to 2D: 0.002 0.002 0.2% | FFT 1D: 0.004 0.004 0.3% | FFT 2D: 0.009 0.009 0.7% | XC 3D grid: 0.021 0.021 1.6% || vbar: 0.001 0.001 0.0% | LCAO initialization: 0.009 0.004 0.3% | LCAO eigensolver: 0.001 0.000 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 0.000 0.000 0.0% | Orbital Layouts: 0.000 0.000 0.0% | Potential matrix: 0.000 0.000 0.0% | LCAO to grid: 0.000 0.000 0.0% | Set positions (LCAO WFS): 0.003 0.000 0.0% | Basic WFS set positions: 0.001 0.001 0.1% | Basis functions set positions: 0.000 0.000 0.0% | P tci: 0.001 0.001 0.1% | ST tci: 0.000 0.000 0.0% | mktci: 0.001 0.001 0.1% | SCF-cycle: 1.073 0.006 0.5% | Davidson: 0.149 0.045 3.4% || Apply hamiltonian: 0.013 0.013 1.0% | Subspace diag: 0.024 0.001 0.1% | calc_h_matrix: 0.019 0.006 0.5% | Apply hamiltonian: 0.013 0.013 1.0% | diagonalize: 0.002 0.002 0.2% | rotate_psi: 0.003 0.003 0.2% | calc. matrices: 0.058 0.032 2.5% || Apply hamiltonian: 0.026 0.026 2.0% || diagonalize: 0.005 0.005 0.4% | rotate_psi: 0.004 0.004 0.3% | Density: 0.266 0.000 0.0% | Atomic density matrices: 0.006 0.006 0.5% | Mix: 0.029 0.029 2.2% || Multipole moments: 0.001 0.001 0.1% | Pseudo density: 0.229 0.002 0.1% | Symmetrize density: 0.228 0.228 17.4% |------| Hamiltonian: 0.652 0.001 0.0% | Atomic: 0.128 0.005 0.4% | XC Correction: 0.123 0.123 9.4% |---| Calculate atomic Hamiltonians: 0.003 0.003 0.3% | Communicate: 0.000 0.000 0.0% | Hartree integrate/restrict: 0.017 0.017 1.3% || Poisson: 0.252 0.007 0.5% | Communicate from 1D: 0.022 0.022 1.7% || Communicate from 2D: 0.020 0.020 1.6% || Communicate to 1D: 0.021 0.021 1.6% || Communicate to 2D: 0.020 0.020 1.6% || FFT 1D: 0.054 0.054 4.1% |-| FFT 2D: 0.108 0.108 8.3% |--| XC 3D grid: 0.244 0.244 18.7% |------| vbar: 0.007 0.007 0.5% | Orthonormalize: 0.001 0.000 0.0% | calc_s_matrix: 0.000 0.000 0.0% | inverse-cholesky: 0.000 0.000 0.0% | projections: 0.000 0.000 0.0% | rotate_psi_s: 0.000 0.000 0.0% | Set symmetry: 0.003 0.003 0.2% | Other: 0.159 0.159 12.2% |----| ----------------------------------------------------------- Total: 1.307 100.0% Memory usage: 174.92 MiB Date: Tue Apr 23 06:13:47 2024