___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 21.1.1b1 |___|_| User: jensj@d013.nifl.fysik.dtu.dk Date: Wed Apr 7 17:10:00 2021 Arch: x86_64 Pid: 986 Python: 3.8.6 gpaw: /home/niflheim/jensj/venv2/gpaw/gpaw (674769e569) _gpaw: /home/niflheim/jensj/venv2/gpaw/build/lib.linux-x86_64-nehalem-3.8/ _gpaw.cpython-38-x86_64-linux-gnu.so (457ef9790c) ase: /home/niflheim/jensj/venv2/ase/ase (version 3.22.0b1-2fa867face) numpy: /home/modules/software/SciPy-bundle/2020.11-foss-2020b/lib/python3.8/site-packages/numpy (version 1.19.4) scipy: /home/modules/software/SciPy-bundle/2020.11-foss-2020b/lib/python3.8/site-packages/scipy (version 1.5.4) libxc: 4.3.4 units: Angstrom and eV cores: 8 OpenMP: False OMP_NUM_THREADS: 1 Input parameters: convergence: {bands: occupied} h: 0.2 nbands: 14 poissonsolver: {remove_moment: 9} System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 9b9d51c344dea68c822856295a461509 Z: 8.0 valence: 6 core: 2 charge: 0.0 file: /home/modules/software/GPAW-setups/0.9.20000/O.LDA.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -23.752 0.688 2p(4.00) -9.195 0.598 *s 3.459 0.688 *p 18.016 0.598 *d 0.000 0.619 Using partial waves for O as LCAO basis C-setup: name: Carbon id: d60576a1f549371a163e72552ca58787 Z: 6.0 valence: 4 core: 2 charge: 0.0 file: /home/modules/software/GPAW-setups/0.9.20000/C.LDA.gz compensation charges: gauss, rc=0.20, lmax=2 cutoffs: 1.14(filt), 1.14(core), valence states: energy radius 2s(2.00) -13.639 0.635 2p(2.00) -5.414 0.635 *s 13.573 0.635 *p 21.797 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis H-setup: 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: gauss, rc=0.15, lmax=2 cutoffs: 0.85(filt), 0.53(core), valence states: energy radius 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: -5157.089432 Spin-paired calculation 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): 1 ( 1 0 0) ( 0 1 0) ( 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 Eigensolver Davidson(niter=2) Densities: Coarse grid: 100*92*92 grid Fine grid: 200*184*184 grid Total Charge: 0.000000 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.25 Mixing with 3 old densities No damping of long wave oscillations Hamiltonian: XC and Coulomb potentials evaluated on a 200*184*184 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: [1, 2, 0] Remove moments up to L=9 Memory estimate: Process memory now: 152.17 MiB Calculator: 63.68 MiB Density: 25.33 MiB Arrays: 20.28 MiB Localized functions: 0.51 MiB Mixer: 4.54 MiB Hamiltonian: 13.31 MiB Arrays: 13.27 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.04 MiB Wavefunctions: 25.05 MiB Arrays psit_nG: 10.60 MiB Eigensolver: 14.40 MiB Projections: 0.00 MiB Projectors: 0.05 MiB Total number of cores used: 8 Domain decomposition: 2 x 2 x 2 Number of atoms: 10 Number of atomic orbitals: 22 Number of bands in calculation: 14 Number of valence electrons: 24 Bands to converge: occupied ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 14 bands from LCAO basis set .------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | H H H | | | C C C | | | H OH | | | H | | | | | | | | | | | .------------------------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *------------------------------------------------* Positions: 0 O 10.888600 8.043700 8.961900 ( 0.0000, 0.0000, 0.0000) 1 C 8.569700 8.928100 9.059300 ( 0.0000, 0.0000, 0.0000) 2 H 8.672600 9.158500 8.000000 ( 0.0000, 0.0000, 0.0000) 3 H 8.006300 8.000000 9.154200 ( 0.0000, 0.0000, 0.0000) 4 H 8.000000 9.724500 9.539500 ( 0.0000, 0.0000, 0.0000) 5 C 9.922700 8.786900 9.694500 ( 0.0000, 0.0000, 0.0000) 6 H 9.921000 8.562900 10.757200 ( 0.0000, 0.0000, 0.0000) 7 C 11.110200 9.436700 9.148600 ( 0.0000, 0.0000, 0.0000) 8 H 11.023300 10.041900 8.253500 ( 0.0000, 0.0000, 0.0000) 9 H 11.939900 9.691100 9.797400 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: no 19.939900 0.000000 0.000000 100 0.1994 2. axis: no 0.000000 18.041900 0.000000 92 0.1961 3. axis: no 0.000000 0.000000 18.757200 92 0.2039 Lengths: 19.939900 18.041900 18.757200 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1998 log10-error: total iterations: time wfs density energy poisson iter: 1 17:10:04 -63.690503 1 iter: 2 17:10:06 +0.63 -0.67 -59.984038 1 iter: 3 17:10:08 +0.90 -0.84 -58.555756 1 iter: 4 17:10:10 -0.09 -1.26 -58.440451 1 iter: 5 17:10:12 -0.44 -1.38 -58.398364 1 iter: 6 17:10:14 -0.70 -1.77 -58.339924 1 iter: 7 17:10:16 -1.91 -2.25 -58.337763 1 iter: 8 17:10:18 -2.05 -2.47 -58.338128 1 iter: 9 17:10:20 -1.96 -2.61 -58.338218 1 iter: 10 17:10:22 -2.56 -2.61 -58.337115 1 iter: 11 17:10:24 -2.80 -3.14 -58.337173 1 iter: 12 17:10:25 -3.78 -3.28 -58.337163 1 iter: 13 17:10:27 -4.65 -3.44 -58.337146 1 iter: 14 17:10:29 -4.32 -3.73 -58.337145 1 iter: 15 17:10:31 -5.36 -4.04 -58.337144 1 iter: 16 17:10:33 -5.25 -4.24 -58.337144 1 iter: 17 17:10:35 -5.55 -4.36 -58.337144 1 iter: 18 17:10:37 -6.52 -4.50 -58.337143 1 iter: 19 17:10:39 -6.38 -4.97 -58.337143 1 iter: 20 17:10:41 -7.05 -5.07 -58.337143 1 iter: 21 17:10:43 -7.92 -5.36 -58.337143 1 Converged after 21 iterations. Dipole moment: (-0.173215, 0.322554, 0.132486) |e|*Ang Energy contributions relative to reference atoms: (reference = -5157.089432) Kinetic: +61.596980 Potential: -65.875699 External: +0.000000 XC: -55.043627 Entropy (-ST): +0.000000 Local: +0.985203 -------------------------- Free energy: -58.337143 Extrapolated: -58.337143 Band Eigenvalues Occupancy 0 -27.01684 2.00000 1 -18.44358 2.00000 2 -16.21613 2.00000 3 -14.70939 2.00000 4 -12.66138 2.00000 5 -11.68439 2.00000 6 -10.60330 2.00000 7 -9.93510 2.00000 8 -9.26324 2.00000 9 -8.94170 2.00000 10 -7.44985 2.00000 11 -6.29526 2.00000 12 -0.02703 0.00000 13 0.49807 0.00000 Fermi level: -3.16114 Gap: 6.268 eV Transition (v -> c): (s=0, k=0, n=11, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=12, [0.00, 0.00, 0.00]) Writing to gs.gpw (mode='all') Timing: incl. excl. ----------------------------------------------------------- Hamiltonian: 1.637 0.000 0.0% | Atomic: 0.016 0.001 0.0% | XC Correction: 0.015 0.015 0.0% | Calculate atomic Hamiltonians: 0.002 0.002 0.0% | Communicate: 0.010 0.010 0.0% | Hartree integrate/restrict: 0.026 0.026 0.1% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 1.483 1.205 2.7% || Communicate from 1D: 0.027 0.027 0.1% | Communicate from 2D: 0.057 0.057 0.1% | Communicate to 1D: 0.069 0.069 0.2% | Communicate to 2D: 0.024 0.024 0.1% | FFT 1D: 0.034 0.034 0.1% | FFT 2D: 0.067 0.067 0.2% | XC 3D grid: 0.091 0.091 0.2% | vbar: 0.008 0.008 0.0% | LCAO initialization: 0.193 0.151 0.3% | LCAO eigensolver: 0.008 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: 0.002 0.002 0.0% | Potential matrix: 0.005 0.005 0.0% | LCAO to grid: 0.013 0.013 0.0% | Set positions (LCAO WFS): 0.020 0.003 0.0% | Basic WFS set positions: 0.001 0.001 0.0% | Basis functions set positions: 0.000 0.000 0.0% | P tci: 0.008 0.008 0.0% | ST tci: 0.002 0.002 0.0% | mktci: 0.006 0.006 0.0% | SCF-cycle: 38.888 0.020 0.0% | Davidson: 13.854 5.089 11.6% |----| Apply hamiltonian: 1.258 1.258 2.9% || Subspace diag: 2.209 0.003 0.0% | calc_h_matrix: 1.516 0.273 0.6% | Apply hamiltonian: 1.243 1.243 2.8% || diagonalize: 0.042 0.042 0.1% | rotate_psi: 0.648 0.648 1.5% || calc. matrices: 4.161 1.676 3.8% |-| Apply hamiltonian: 2.485 2.485 5.7% |-| diagonalize: 0.017 0.017 0.0% | rotate_psi: 1.119 1.119 2.6% || Density: 0.829 0.000 0.0% | Atomic density matrices: 0.029 0.029 0.1% | Mix: 0.689 0.689 1.6% || Multipole moments: 0.004 0.004 0.0% | Pseudo density: 0.107 0.106 0.2% | Symmetrize density: 0.001 0.001 0.0% | Hamiltonian: 24.155 0.003 0.0% | Atomic: 0.312 0.019 0.0% | XC Correction: 0.293 0.293 0.7% | Calculate atomic Hamiltonians: 0.031 0.031 0.1% | Communicate: 0.194 0.194 0.4% | Hartree integrate/restrict: 0.534 0.534 1.2% | Poisson: 20.967 15.435 35.2% |-------------| Communicate from 1D: 0.570 0.570 1.3% || Communicate from 2D: 1.151 1.151 2.6% || Communicate to 1D: 1.267 1.267 2.9% || Communicate to 2D: 0.543 0.543 1.2% | FFT 1D: 0.684 0.684 1.6% || FFT 2D: 1.317 1.317 3.0% || XC 3D grid: 2.009 2.009 4.6% |-| vbar: 0.107 0.107 0.2% | Orthonormalize: 0.030 0.000 0.0% | calc_s_matrix: 0.007 0.007 0.0% | inverse-cholesky: 0.004 0.004 0.0% | projections: 0.001 0.001 0.0% | rotate_psi_s: 0.018 0.018 0.0% | Set symmetry: 0.002 0.002 0.0% | Other: 3.175 3.175 7.2% |--| ----------------------------------------------------------- Total: 43.896 100.0% Memory usage: 309.84 MiB Date: Wed Apr 7 17:10:44 2021