___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node490.cluster Date: Thu Sep 22 14:18:38 2022 Arch: x86_64 Pid: 13242 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 80 Input parameters: convergence: {density: 0.0008, eigenstates: 1e-06} eigensolver: {name: dav, niter: 3} h: 0.2 kpts: [3 2 1] maxiter: 800 mixer: {backend: pulay, beta: 0.02, method: difference, nmaxold: 3, weight: 100.0} occupations: {name: fermi-dirac, width: 0.05} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} spinpol: True xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 Using partial waves for O as LCAO basis Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 Using partial waves for Ru as LCAO basis Ni-setup: name: Nickel id: 67af12844637c2bfa1919a3ee5b47106 Z: 28 valence: 16 core: 12 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ni.RPBE.gz compensation charges: gauss, rc=0.36, lmax=2 cutoffs: 2.14(filt), 1.98(core), valence states: energy radius 4s(2.00) -5.557 1.164 3p(6.00) -71.403 1.207 4p(0.00) -1.222 1.207 3d(8.00) -8.814 1.138 *s 21.654 1.164 *d 18.397 1.138 Using partial waves for Ni as LCAO basis Reference energy: -2980385.895928 Spin-polarized calculation. Magnetic moment: 1.100000 Occupation numbers: Fermi-Dirac: width=0.0500 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0008 electrons Maximum integral of absolute eigenstate change: 1e-06 eV^2 Maximum number of iterations: 800 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 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=3, smin=None, normalize=True) Densities: Coarse grid: 32*48*164 grid Fine grid: 64*96*328 grid Total Charge: 0.000000 Density mixing: Method: difference Backend: pulay Linear mixing parameter: 0.02 Mixing with 3 old densities Damping of long wave oscillations: 100 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*328 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 77.69 MiB Calculator: 193.07 MiB Density: 6.11 MiB Arrays: 1.64 MiB Localized functions: 4.00 MiB Mixer: 0.47 MiB Hamiltonian: 1.48 MiB Arrays: 1.22 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 185.48 MiB Arrays psit_nG: 117.84 MiB Eigensolver: 66.55 MiB Projections: 0.53 MiB Projectors: 0.56 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 75 Number of atomic orbitals: 515 Number of bands in calculation: 419 Bands to converge: occupied states only Number of valence electrons: 690 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 419 bands from LCAO basis set O O Ru O O O Ni Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 13.197695 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 12.486337 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 4 O 3.197947 -0.004499 16.405389 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 15.684032 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 8 O -0.002956 0.040809 19.605253 ( 0.0000, 0.0000, 0.0000) 9 O 3.202623 0.016752 18.946974 ( 0.0000, 0.0000, 0.0000) 10 O 1.249656 1.553583 17.641506 ( 0.0000, 0.0000, 0.0000) 11 O 5.147295 1.553122 17.640226 ( 0.0000, 0.0000, 0.0000) 12 O 0.001247 -0.025236 21.986824 ( 0.0000, 0.0000, 0.0000) 13 O 4.416501 1.552579 20.889505 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 13.197695 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 12.486337 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 18 O 3.197947 3.112425 16.405546 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 15.684032 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 22 O -0.003904 3.064604 19.604923 ( 0.0000, 0.0000, 0.0000) 23 O 3.203475 3.091717 18.945131 ( 0.0000, 0.0000, 0.0000) 24 O 1.243457 4.651905 17.656762 ( 0.0000, 0.0000, 0.0000) 25 O 5.154861 4.653135 17.654963 ( 0.0000, 0.0000, 0.0000) 26 O 0.001279 3.131046 21.987297 ( 0.0000, 0.0000, 0.0000) 27 O 4.430029 4.641432 20.840911 ( 0.0000, 0.0000, 0.0000) 28 O 1.962455 4.642796 20.830991 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 13.197695 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 12.486337 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 33 O 3.198010 6.217557 16.414008 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 15.684032 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 37 O -0.002174 6.217104 19.593207 ( 0.0000, 0.0000, 0.0000) 38 O 3.201920 6.217200 18.890879 ( 0.0000, 0.0000, 0.0000) 39 O 1.243620 7.782020 17.656363 ( 0.0000, 0.0000, 0.0000) 40 O 5.154957 7.781243 17.655523 ( 0.0000, 0.0000, 0.0000) 41 O 0.002299 6.215411 22.186348 ( 0.0000, 0.0000, 0.0000) 42 O 4.428500 7.790626 20.847296 ( 0.0000, 0.0000, 0.0000) 43 O 1.964062 7.786010 20.832409 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 10.000000 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 10.000000 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 10.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 11.243168 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 14.440864 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000755 0.004315 17.662333 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198794 1.553759 17.693991 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194635 -0.046431 21.094417 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001811 1.553275 20.917811 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 11.243168 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 14.440864 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000444 3.103198 17.662296 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199196 4.652762 17.690897 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195983 3.148768 21.093149 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.001579 4.722460 20.953430 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 11.243168 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 14.440864 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001347 6.217035 17.650505 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199560 7.781726 17.691561 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.000700 7.709558 20.953511 ( 0.0000, 0.0000, 0.0000) 70 O 3.185192 6.204925 22.625589 ( 0.0000, 0.0000, 0.0000) 71 O 3.188515 3.089933 22.779936 ( 0.0000, 0.0000, 0.0000) 72 O 3.178898 0.023256 22.780866 ( 0.0000, 0.0000, 0.0000) 73 Ni 3.196883 6.213953 20.862708 ( 0.0000, 0.0000, 1.1000) 74 O 1.974566 1.553306 20.876803 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 32.780866 164 0.1999 Lengths: 6.395400 9.326144 32.780866 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1980 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:20:59 +0.20 +inf -665.403138 3 1 +0.1158 iter: 2 14:22:55 -1.05 -1.00 -670.398162 4 1 +0.0134 iter: 3 14:24:51 -1.62 -0.98 -666.479587 4 1 +0.0626 iter: 4 14:26:43 -1.24 -0.99 -595.276633 37 1 +0.1418 iter: 5 14:28:36 -1.50 -1.13 -595.146841 37 1 +0.0091 iter: 6 14:30:33 -1.61 -1.12 -583.873322 37 1 +0.0172