___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 25.1.0 |___|_| User: korolion@WolfPC Date: Fri Apr 18 04:29:26 2025 Arch: x86_64 Pid: 623 CWD: /mnt/d/git/RAU_MasterStudy/thesis Python: 3.12.3 gpaw: /mnt/d/git/RAU_MasterStudy/thesis/.venv_wsl/lib/python3.12/site-packages/gpaw _gpaw: /mnt/d/git/RAU_MasterStudy/thesis/.venv_wsl/lib/python3.12/site-packages/ _gpaw.cpython-312-x86_64-linux-gnu.so ase: /mnt/d/git/RAU_MasterStudy/thesis/.venv_wsl/lib/python3.12/site-packages/ase (version 3.25.0) numpy: /mnt/d/git/RAU_MasterStudy/thesis/.venv_wsl/lib/python3.12/site-packages/numpy (version 2.2.4) scipy: /mnt/d/git/RAU_MasterStudy/thesis/.venv_wsl/lib/python3.12/site-packages/scipy (version 1.15.2) libxc: 6.2.2 units: Angstrom and eV cores: 1 OpenMP: False OMP_NUM_THREADS: 1 Input parameters: kpts: [1 1 8] mode: {ecut: 200.0, name: pw} 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/korolion/gpaw-setups-24.11.0/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: -12.128958 # 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) 8 k-points: 1 x 1 x 8 Monkhorst-Pack grid 4 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.06250000 2/8 1: 0.00000000 0.00000000 0.18750000 2/8 2: 0.00000000 0.00000000 0.31250000 2/8 3: 0.00000000 0.00000000 0.43750000 2/8 Wave functions: Plane wave expansion Cutoff energy: 200.000 eV Number of coefficients (min, max): 30, 42 Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000) Using Numpy's FFT ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Occupation numbers: Fermi-Dirac: width: 0.1000 # eV Eigensolver Davidson(niter=2) Densities: Coarse grid: 9*9*3 grid Fine grid: 18*18*6 grid Total Charge: 0.000000 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.05 old densities: 5 Damping of long wavelength oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 18*18*6 grid Using the LDA Exchange-Correlation functional External potential: NoExternalPotential Memory estimate: Process memory now: 125.44 MiB Calculator: 0.16 MiB Density: 0.10 MiB Arrays: 0.05 MiB Localized functions: 0.04 MiB Mixer: 0.02 MiB Hamiltonian: 0.03 MiB Arrays: 0.03 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.00 MiB Wavefunctions: 0.03 MiB Arrays psit_nG: 0.00 MiB Eigensolver: 0.00 MiB Projections: 0.00 MiB Projectors: 0.01 MiB PW-descriptor: 0.01 MiB Total number of cores used: 1 Number of atoms: 1 Number of atomic orbitals: 1 Number of bands in calculation: 1 Number of valence electrons: 1 Bands to converge: occupied ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 1 band from LCAO basis set .-----. /.-----. */ H / *-----* Positions: 0 H 1.250000 1.250000 0.450000 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: no 2.500000 0.000000 0.000000 9 0.2778 2. axis: no 0.000000 2.500000 0.000000 9 0.2778 3. axis: yes 0.000000 0.000000 0.900000 3 0.3000 Lengths: 2.500000 2.500000 0.900000 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.2850 iter time total log10-change: energy eigst dens iter: 1 04:29:26 -4.728249 iter: 2 04:29:26 -4.732041 -1.25 -0.89 iter: 3 04:29:26 -4.760165 -2.09 -0.86 iter: 4 04:29:26 -4.711286 -1.39 -0.68 iter: 5 04:29:26 -4.714082 -2.70 -1.83 iter: 6 04:29:26 -4.710863 -2.70 -1.36 iter: 7 04:29:26 -4.710868 -5.10 -2.94 iter: 8 04:29:26 -4.710868c -7.50c -2.81 iter: 9 04:29:26 -4.710864c -5.77 -2.80 iter: 10 04:29:26 -4.710864c -7.41c -3.41 iter: 11 04:29:26 -4.710864c -7.64c -3.53 iter: 12 04:29:26 -4.710864c -7.53c -3.79 iter: 13 04:29:26 -4.710864c -9.17c -5.05c Converged after 13 iterations. Dipole moment: (0.000000, -0.000000, -0.000000) |e|*Ang Energy contributions relative to reference atoms: (reference = -12.128958) Kinetic: -0.546824 Potential: -1.736054 External: +0.000000 XC: -2.418620 Entropy (-ST): -0.000000 Local: -0.009365 SIC: +0.000000 -------------------------- Free energy: -4.710864 Extrapolated: -4.710864 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 0 -13.13572 2.00000 1 0 -7.39837 2.00000 Fermi level: -2.20398 No gap No difference between direct/indirect transitions Forces in eV/Ang: 0 H 0.00000 0.00000 0.00000 Stress tensor: 0.666767 0.000000 0.000000 0.000000 0.666767 0.000000 0.000000 0.000000 -0.501779 Timing: incl. excl. ----------------------------------------------------------- Forces: 0.001 0.001 0.2% | Hamiltonian: 0.002 0.000 0.0% | Atomic: 0.001 0.000 0.0% | XC Correction: 0.001 0.001 0.3% | 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: 0.000 0.000 0.1% | LCAO initialization: 0.069 0.001 0.3% | LCAO eigensolver: 0.028 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: 0.020 0.020 5.3% |-| Potential matrix: 0.002 0.002 0.5% | Sum over cells: 0.005 0.005 1.2% | LCAO to grid: 0.001 0.001 0.3% | Set positions (LCAO WFS): 0.039 0.003 0.8% | Basic WFS set positions: 0.000 0.000 0.1% | Basis functions set positions: 0.000 0.000 0.0% | P tci: 0.006 0.006 1.4% || ST tci: 0.014 0.014 3.6% || mktci: 0.016 0.016 4.2% |-| PWDescriptor: 0.000 0.000 0.0% | SCF-cycle: 0.130 0.009 2.4% || Davidson: 0.067 0.012 3.1% || Apply H: 0.004 0.004 0.9% | HMM T: 0.000 0.000 0.0% | Subspace diag: 0.011 0.001 0.3% | calc_h_matrix: 0.007 0.002 0.6% | Apply H: 0.005 0.004 1.1% | HMM T: 0.000 0.000 0.1% | diagonalize: 0.002 0.002 0.6% | rotate_psi: 0.001 0.001 0.2% | calc. matrices: 0.018 0.011 2.7% || Apply H: 0.008 0.007 1.9% || HMM T: 0.000 0.000 0.1% | diagonalize: 0.021 0.021 5.3% |-| rotate_psi: 0.001 0.001 0.2% | Density: 0.020 0.000 0.0% | Atomic density matrices: 0.011 0.011 2.9% || Mix: 0.005 0.005 1.2% | Multipole moments: 0.000 0.000 0.1% | Pseudo density: 0.004 0.003 0.7% | Symmetrize density: 0.001 0.001 0.3% | Hamiltonian: 0.022 0.001 0.3% | Atomic: 0.017 0.002 0.5% | XC Correction: 0.015 0.015 4.0% |-| Calculate atomic Hamiltonians: 0.001 0.001 0.3% | Communicate: 0.000 0.000 0.0% | Poisson: 0.000 0.000 0.1% | XC 3D grid: 0.002 0.002 0.6% | Orthonormalize: 0.011 0.000 0.0% | calc_s_matrix: 0.001 0.001 0.2% | inverse-cholesky: 0.010 0.010 2.5% || projections: 0.000 0.000 0.0% | rotate_psi_s: 0.000 0.000 0.0% | Set symmetry: 0.011 0.011 2.9% || Stress: 0.006 0.000 0.0% | Stress tensor: 0.006 0.006 1.4% || Other: 0.171 0.171 43.9% |-----------------| ----------------------------------------------------------- Total: 0.390 100.0% Memory usage: 127.40 MiB Date: Fri Apr 18 04:29:26 2025