___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 25.1.1b1 |___|_| User: ???@build-27937940-project-1047721-gpaw Date: Wed Apr 23 06:52:49 2025 Arch: x86_64 Pid: 1328 CWD: /home/docs/checkouts/readthedocs.org/user_builds/gpaw/checkouts/latest/doc/documentation Python: 3.12.7 gpaw: /home/docs/checkouts/readthedocs.org/user_builds/gpaw/envs/latest/lib/python3.12/site-packages/gpaw _gpaw: /home/docs/checkouts/readthedocs.org/user_builds/gpaw/envs/latest/lib/python3.12/site-packages/ _gpaw.cpython-312-x86_64-linux-gnu.so ase: /home/docs/checkouts/readthedocs.org/user_builds/gpaw/envs/latest/lib/python3.12/site-packages/ase (version 3.25.0) numpy: /home/docs/checkouts/readthedocs.org/user_builds/gpaw/envs/latest/lib/python3.12/site-packages/numpy (version 2.2.5) scipy: /home/docs/checkouts/readthedocs.org/user_builds/gpaw/envs/latest/lib/python3.12/site-packages/scipy (version 1.15.2) libxc: 2.x.y units: Angstrom and eV cores: 1 OpenMP: False OMP_NUM_THREADS: 1 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/docs/checkouts/readthedocs.org/user_builds/gpaw/envs/latest/lib/python3.12/site-packages/gpaw_data/setups/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: [np.int64(0), np.int64(1), np.int64(2)] Memory estimate: Process memory now: 210.72 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 06:52:49 -7.322733 iter: 2 06:52:49 -7.004088 +0.17 -0.42 iter: 3 06:52:49 -6.680960 +0.54 -0.54 iter: 4 06:52:49 -6.626788 -0.25 -0.96 iter: 5 06:52:49 -6.627783 -0.96 -1.88 iter: 6 06:52:49 -6.627414c -2.20 -1.93 iter: 7 06:52:49 -6.627347c -3.47 -2.37 iter: 8 06:52:49 -6.627347c -3.85 -2.95 iter: 9 06:52:49 -6.627347c -5.22 -3.54 iter: 10 06:52:49 -6.627349c -6.05 -3.76 iter: 11 06:52:49 -6.627349c -6.05 -3.79 iter: 12 06:52:49 -6.627349c -7.19 -4.63c iter: 13 06:52:50 -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 Gap: 11.746 eV Transition (v -> c): (s=0, k=0, n=0, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=1, [0.00, 0.00, 0.00]) No difference between direct/indirect transitions Forces in eV/Ang: 0 H 0.00000 0.00000 -0.84513 1 H 0.00000 0.00000 0.84513 Timing: incl. excl. ----------------------------------------------------------- Forces: 0.002 0.002 0.5% | Hamiltonian: 0.026 0.000 0.0% | Atomic: 0.004 0.000 0.0% | XC Correction: 0.004 0.004 0.8% | Calculate atomic Hamiltonians: 0.000 0.000 0.0% | Communicate: 0.000 0.000 0.0% | Hartree integrate/restrict: 0.000 0.000 0.1% | Initialize Hamiltonian: 0.000 0.000 0.1% | Poisson: 0.012 0.000 0.1% | Communicate from 1D: 0.002 0.002 0.3% | Communicate from 2D: 0.001 0.001 0.2% | Communicate to 1D: 0.003 0.003 0.5% | Communicate to 2D: 0.002 0.002 0.3% | FFT 1D: 0.002 0.002 0.3% | FFT 2D: 0.004 0.004 0.7% | XC 3D grid: 0.008 0.008 1.7% || vbar: 0.001 0.001 0.1% | LCAO initialization: 0.003 0.001 0.2% | LCAO eigensolver: 0.000 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): 0.002 0.000 0.0% | Basic WFS set positions: 0.000 0.000 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: 0.000 0.000 0.1% | SCF-cycle: 0.386 0.004 0.8% | Davidson: 0.052 0.017 3.5% || Apply hamiltonian: 0.005 0.005 0.9% | Subspace diag: 0.009 0.000 0.1% | calc_h_matrix: 0.006 0.002 0.3% | Apply hamiltonian: 0.005 0.005 1.0% | diagonalize: 0.001 0.001 0.2% | rotate_psi: 0.002 0.002 0.3% | calc. matrices: 0.017 0.008 1.6% || Apply hamiltonian: 0.009 0.009 1.9% || diagonalize: 0.001 0.001 0.2% | rotate_psi: 0.003 0.003 0.6% | Density: 0.061 0.000 0.0% | Atomic density matrices: 0.004 0.004 0.7% | Mix: 0.012 0.012 2.5% || Multipole moments: 0.001 0.001 0.1% | Pseudo density: 0.045 0.001 0.1% | Symmetrize density: 0.045 0.045 9.2% |---| Hamiltonian: 0.268 0.000 0.1% | Atomic: 0.048 0.003 0.6% | XC Correction: 0.045 0.045 9.2% |---| Calculate atomic Hamiltonians: 0.002 0.002 0.4% | Communicate: 0.000 0.000 0.0% | Hartree integrate/restrict: 0.006 0.006 1.2% | Poisson: 0.119 0.003 0.5% | Communicate from 1D: 0.014 0.014 3.0% || Communicate from 2D: 0.013 0.013 2.8% || Communicate to 1D: 0.014 0.014 2.9% || Communicate to 2D: 0.014 0.014 2.8% || FFT 1D: 0.019 0.019 4.0% |-| FFT 2D: 0.041 0.041 8.5% |--| XC 3D grid: 0.092 0.092 18.8% |-------| vbar: 0.001 0.001 0.2% | Orthonormalize: 0.000 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: 0.001 0.001 0.3% | Other: 0.067 0.067 13.8% |-----| ----------------------------------------------------------- Total: 0.486 100.0% Memory usage: 211.16 MiB Date: Wed Apr 23 06:52:50 2025