___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node417.cluster Date: Thu Oct 6 12:44:29 2022 Arch: x86_64 Pid: 1510 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: 40 Input parameters: convergence: {eigenstates: 1e-06} 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 H-setup: name: Hydrogen id: ea3f9156a1dc40d47a60fdce8f8bd75d Z: 1 valence: 1 core: 0 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/H.RPBE.gz compensation charges: gauss, rc=0.15, lmax=2 cutoffs: 0.85(filt), 0.53(core), valence states: energy radius 1s(1.00) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis Reference energy: -2816639.467869 Spin-polarized calculation. Magnetic moment: 3.300000 Occupation numbers: Fermi-Dirac: width=0.0500 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 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=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 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*416 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: 97.25 MiB Calculator: 442.03 MiB Density: 13.29 MiB Arrays: 4.20 MiB Localized functions: 7.93 MiB Mixer: 1.17 MiB Hamiltonian: 3.65 MiB Arrays: 3.12 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.53 MiB Wavefunctions: 425.09 MiB Arrays psit_nG: 296.02 MiB Eigensolver: 126.90 MiB Projections: 1.06 MiB Projectors: 1.11 MiB Total number of cores used: 40 Parallelization over k-points and spin: 2 Domain decomposition: 1 x 2 x 10 Number of atoms: 76 Number of atomic orbitals: 514 Number of bands in calculation: 421 Bands to converge: occupied states only Number of valence electrons: 691 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 421 bands from LCAO basis set H O ONi O O O ONi O NiO O O Ru Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196481 -0.011669 20.163886 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.002634 0.035873 23.336617 ( 0.0000, 0.0000, 0.0000) 9 O 3.194953 0.000495 22.724654 ( 0.0000, 0.0000, 0.0000) 10 O 1.252988 1.546059 21.406399 ( 0.0000, 0.0000, 0.0000) 11 O 5.137777 1.546000 21.406016 ( 0.0000, 0.0000, 0.0000) 12 O -0.002531 0.063873 25.788214 ( 0.0000, 0.0000, 0.0000) 13 O 4.412316 1.552996 24.666045 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196276 3.111309 20.164553 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.002546 3.056708 23.333898 ( 0.0000, 0.0000, 0.0000) 23 O 3.193984 3.101905 22.719069 ( 0.0000, 0.0000, 0.0000) 24 O 1.239006 4.654463 21.421857 ( 0.0000, 0.0000, 0.0000) 25 O 5.153552 4.654549 21.421687 ( 0.0000, 0.0000, 0.0000) 26 O -0.004051 3.040495 25.787592 ( 0.0000, 0.0000, 0.0000) 27 O 4.401454 4.666195 24.656900 ( 0.0000, 0.0000, 0.0000) 28 O 1.992172 4.665913 24.663955 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196326 6.214475 20.166095 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005764 6.212788 23.381746 ( 0.0000, 0.0000, 0.0000) 38 O 3.196818 6.214120 22.550742 ( 0.0000, 0.0000, 0.0000) 39 O 1.238465 7.765352 21.422304 ( 0.0000, 0.0000, 0.0000) 40 O 5.154242 7.765536 21.421719 ( 0.0000, 0.0000, 0.0000) 41 O -0.130924 6.207941 25.891475 ( 0.0000, 0.0000, 0.0000) 42 O 4.402098 7.759736 24.659566 ( 0.0000, 0.0000, 0.0000) 43 O 1.993004 7.759069 24.667119 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002007 -0.015020 21.430226 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194872 1.549408 21.468132 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198536 -0.076295 24.928036 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001752 1.551508 24.676575 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002254 3.109256 21.428684 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196180 4.627353 21.442935 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197680 3.177716 24.933912 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000656 6.210555 21.493379 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196401 7.798306 21.443742 ( 0.0000, 0.0000, 0.0000) 68 O 3.212466 3.054665 26.612241 ( 0.0000, 0.0000, 0.0000) 69 O 3.211131 0.057097 26.606448 ( 0.0000, 0.0000, 0.0000) 70 O 1.981033 1.553218 24.670935 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.006416 7.832084 24.605329 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.005452 4.594961 24.603097 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.196894 6.213116 24.482002 ( 0.0000, 0.0000, 1.1000) 74 O 0.763703 6.202965 26.996037 ( 0.0000, 0.0000, 0.0000) 75 H 0.136336 6.179175 27.748275 ( 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 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 12:45:47 +0.76 +inf -663.128201 2 1 +0.1545 iter: 2 12:46:46 -0.26 -0.99 -650.013714 35 1 +0.0704 iter: 3 12:47:45 -0.55 -1.00 -683.689839 37 1 +0.7372 iter: 4 12:48:45 -0.68 -1.00 -591.796413 36 1 +0.1909 iter: 5 12:49:44 -0.81 -1.10 -567.475373 36 1 +0.1667 iter: 6 12:50:43 -0.91 -1.20 -593.319939 36 1 +0.9421 iter: 7 12:51:42 -1.02 -1.16 -605.851802 4 1 +0.0215 iter: 8 12:52:41 -1.34 -1.12 -545.233891 35 1 +0.1412 iter: 9 12:53:40 -1.34 -1.31 -537.698559 35 1 +0.1272 iter: 10 12:54:40 -1.70 -1.38 -539.341187 4 1 +0.1068 iter: 11 12:55:39 -1.65 -1.36 -539.044116 3 1 +0.0854 iter: 12 12:56:38 -1.83 -1.40 -531.026116 3 1 +0.1053 iter: 13 12:57:38 -2.06 -1.50 -530.160925 3 1 +0.1058 iter: 14 12:58:37 -2.66 -1.52 -530.431433 3 1 +0.0959 iter: 15 12:59:36 -2.19 -1.52 -529.349985 5 1 +0.1396 iter: 16 13:00:36 -2.21 -1.58 -528.686054 4 1 +0.1297 iter: 17 13:01:35 -2.20 -1.63 -528.680798 4 1 +0.1411 iter: 18 13:02:34 -2.29 -1.69 -528.662932 4 1 +0.1406 iter: 19 13:03:34 -2.63 -1.74 -529.047256 3 1 +0.2098 iter: 20 13:04:33 -2.56 -1.78 -529.451530 4 1 +0.1476 iter: 21 13:05:33 -2.59 -1.83 -529.188761 4 1 +0.1932 iter: 22 13:06:32 -2.67 -1.98 -529.307597 4 1 +0.2241 iter: 23 13:07:32 -2.69 -2.04 -529.436701 4 1 +0.2741 iter: 24 13:08:31 -2.82 -2.05 -529.288092 3 1 +0.2883 iter: 25 13:09:31 -2.99 -2.10 -529.293596 3 1 +0.3614 iter: 26 13:10:30 -2.90 -2.06 -529.087819 3 1 +0.3647 iter: 27 13:11:30 -3.08 -2.09 -529.027396 2 1 +0.4455 iter: 28 13:12:29 -3.24 -2.09 -529.019598 3 1 +0.4678 iter: 29 13:13:29 -3.17 -2.09 -528.850488 3 1 +0.5637 iter: 30 13:14:28 -3.32 -2.13 -528.841520 3 1 +0.6485 iter: 31 13:15:27 -3.29 -2.13 -528.721449 3 1 +0.6955 iter: 32 13:16:26 -3.50 -2.17 -528.717161 3 1 +0.8184 iter: 33 13:17:25 -3.53 -2.18 -528.659662 3 1 +0.7583 iter: 34 13:18:24 -3.32 -2.20 -528.606924 3 1 +1.0116 iter: 35 13:19:23 -3.35 -2.25 -528.591416 3 1 +1.1469 iter: 36 13:20:22 -3.25 -2.28 -528.568940 3 1 +1.0159 iter: 37 13:21:21 -3.36 -2.35 -528.562174 3 1 +1.0775 iter: 38 13:22:20 -3.58 -2.38 -528.556089 3 1 +1.1930 iter: 39 13:23:20 -3.36 -2.42 -528.581775 3 1 +1.2461 iter: 40 13:24:19 -3.34 -2.46 -528.622603 3 1 +1.4151 iter: 41 13:25:18 -3.92 -2.48 -528.623617 3 1 +1.5107 iter: 42 13:26:18 -3.75 -2.49 -528.668451 3 1 +1.6671 iter: 43 13:27:17 -3.74 -2.48 -528.654933 3 1 +1.6371 iter: 44 13:28:17 -3.87 -2.55 -528.665381 2 1 +1.9244 iter: 45 13:29:16 -4.11 -2.57 -528.652574 2 1 +1.8159 iter: 46 13:30:16 -3.82 -2.60 -528.692999 3 1 +2.3264 iter: 47 13:31:15 -4.21 -2.58 -528.680253 2 1 +2.2676 iter: 48 13:32:15 -3.94 -2.62 -528.706095 2 1 +2.3935 iter: 49 13:33:14 -4.49 -2.55 -528.708569 3 1 +2.5778 iter: 50 13:34:14 -4.13 -2.58 -528.704512 3 1 +2.4932 iter: 51 13:35:13 -4.04 -2.57 -528.696320 3 1 +2.3769 iter: 52 13:36:13 -3.82 -2.58 -528.708927 4 1 +2.0873 iter: 53 13:37:12 -4.38 -2.54 -528.687391 3 1 +2.3230 iter: 54 13:38:12 -4.42 -2.60 -528.694186 3 1 +2.5147 iter: 55 13:39:11 -3.65 -2.63 -528.675675 4 1 +2.4788 iter: 56 13:40:11 -3.92 -2.66 -528.759136 4 1 +2.0525 iter: 57 13:41:10 -3.86 -2.50 -528.672154 3 1 +2.6049 iter: 58 13:42:10 -3.92 -2.71 -528.674379 3 1 +2.7269 iter: 59 13:43:10 -3.88 -2.75 -528.631240 3 1 +2.2124 iter: 60 13:44:09 -3.79 -2.81 -528.640406 3 1 +1.9218 iter: 61 13:45:09 -4.39 -2.76 -528.636974 3 1 +2.2807 iter: 62 13:46:08 -4.72 -2.85 -528.642954 3 1 +2.2398 iter: 63 13:47:08 -4.64 -2.88 -528.650980 3 1 +2.4607 iter: 64 13:48:07 -4.46 -2.92 -528.634034 3 1 +2.0966 iter: 65 13:49:07 -4.13 -3.03 -528.626962 2 1 +1.5458 iter: 66 13:50:06 -4.44 -3.15 -528.632334 2 1 +1.5781 iter: 67 13:51:06 -4.51 -3.28 -528.619449 2 1 +1.4813 iter: 68 13:52:05 -4.69 -3.39 -528.618147 2 1 +1.3616 iter: 69 13:53:05 -4.86 -3.46 -528.623103 2 1 +1.2645 iter: 70 13:54:04 -4.90 -3.58 -528.615350 2 1 +1.4612 iter: 71 13:55:04 -5.32 -3.58 -528.617097 2 1 +1.4935 iter: 72 13:56:03 -5.38 -3.54 -528.620599 2 1 +1.4633 iter: 73 13:57:03 -5.53 -3.67 -528.621769 2 1 +1.4856 iter: 74 13:58:03 -5.60 -3.67 -528.623696 2 1 +1.4013 iter: 75 13:59:02 -5.40 -3.65 -528.625230 2 1 +1.5729 iter: 76 14:00:01 -5.31 -3.64 -528.629113 2 1 +1.4629 iter: 77 14:01:01 -5.40 -3.60 -528.629654 2 1 +1.6375 iter: 78 14:02:00 -5.12 -3.61 -528.634832 2 1 +1.4854 iter: 79 14:03:00 -5.19 -3.57 -528.637033 2 1 +1.6442 iter: 80 14:03:59 -5.06 -3.43 -528.641536 2 1 +1.5802 iter: 81 14:04:59 -5.07 -3.57 -528.640003 2 1 +1.8143 iter: 82 14:05:58 -4.76 -3.48 -528.650549 2 1 +1.6491 iter: 83 14:06:58 -4.94 -3.44 -528.649381 2 1 +1.9234 iter: 84 14:07:57 -4.72 -3.44 -528.661430 2 1 +1.7239 iter: 85 14:08:57 -4.73 -3.38 -528.670366 2 1 +1.8643 iter: 86 14:09:56 -4.64 -3.08 -528.669601 2 1 +2.0698 iter: 87 14:10:56 -5.25 -3.45 -528.668621 2 1 +2.0475 iter: 88 14:11:55 -4.54 -3.41 -528.685537 2 1 +2.3870 iter: 89 14:12:55 -4.71 -3.40 -528.691634 2 1 +2.3619 iter: 90 14:13:54 -4.53 -3.24 -528.703664 2 1 +2.5307 iter: 91 14:14:53 -4.85 -3.25 -528.707501 2 1 +2.6285 iter: 92 14:15:53 -4.70 -3.21 -528.705471 2 1 +2.3742 iter: 93 14:16:52 -4.37 -3.13 -528.713578 2 1 +2.7877 iter: 94 14:17:52 -4.19 -3.23 -528.729009 3 1 +2.7344 iter: 95 14:18:51 -4.40 -2.92 -528.723032 3 1 +3.0349 iter: 96 14:19:50 -4.95 -3.15 -528.719583 2 1 +3.0480 iter: 97 14:20:49 -4.56 -3.22 -528.730476 2 1 +3.3264 iter: 98 14:21:48 -4.68 -3.19 -528.724427 2 1 +3.1145 iter: 99 14:22:47 -5.09 -3.18 -528.736532 2 1 +3.2570 iter: 100 14:23:46 -4.63 -3.09 -528.713840 2 1 +2.7515 iter: 101 14:24:46 -5.04 -3.26 -528.716683 3 1 +2.8207 iter: 102 14:25:45 -5.63 -3.24 -528.715857 2 1 +2.8407 iter: 103 14:26:44 -5.25 -3.29 -528.718652 2 1 +2.9750 iter: 104 14:27:44 -5.11 -3.29 -528.726605 2 1 +3.1003 iter: 105 14:28:43 -4.89 -3.18 -528.719608 2 1 +2.8782 iter: 106 14:29:43 -4.51 -3.17 -528.723281 2 1 +3.1579 iter: 107 14:30:42 -4.20 -3.28 -528.722300 2 1 +3.0800 iter: 108 14:31:42 -4.64 -3.13 -528.723027 3 1 +3.2352 iter: 109 14:32:41 -4.85 -3.29 -528.716531 2 1 +3.2132 iter: 110 14:33:41 -5.00 -3.50 -528.716063 2 1 +3.2169 iter: 111 14:34:40 -5.31 -3.57 -528.715914 2 1 +3.2220 iter: 112 14:35:40 -5.23 -3.72 -528.717704 2 1 +3.2746 iter: 113 14:36:39 -5.48 -3.58 -528.716844 2 1 +3.2581 iter: 114 14:37:39 -5.87 -3.76 -528.717240 2 1 +3.2812 iter: 115 14:38:38 -5.32 -3.81 -528.714747 2 1 +3.0916 iter: 116 14:39:37 -5.77 -3.81 -528.715136 2 1 +3.1399 iter: 117 14:40:37 -5.77 -3.94 -528.715502 2 1 +3.1623 iter: 118 14:41:36 -6.44 -3.86 -528.715207 2 1 +3.1552 iter: 119 14:42:36 -6.68 -4.00 -528.715147 2 1 +3.1543 iter: 120 14:43:35 -6.42 -3.99 -528.715746 2 1 +3.1905 iter: 121 14:44:35 -6.08 -4.01 -528.714896 2 1 +3.1233 Converged after 121 iterations. Dipole moment: (-53.711227, -53.476750, -0.057626) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.111404) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.018344) 1 O ( 0.000000, 0.000000, 0.021951) 2 O ( 0.000000, 0.000000, 0.014157) 3 O ( 0.000000, 0.000000, 0.014062) 4 O ( 0.000000, 0.000000, -0.017055) 5 O ( 0.000000, 0.000000, -0.013705) 6 O ( 0.000000, 0.000000, 0.002408) 7 O ( 0.000000, 0.000000, 0.002478) 8 O ( 0.000000, 0.000000, 0.052873) 9 O ( 0.000000, 0.000000, 0.013449) 10 O ( 0.000000, 0.000000, 0.003548) 11 O ( 0.000000, 0.000000, 0.003257) 12 O ( 0.000000, 0.000000, -0.164100) 13 O ( 0.000000, 0.000000, -0.008728) 14 O ( 0.000000, 0.000000, 0.017843) 15 O ( 0.000000, 0.000000, 0.021659) 16 O ( 0.000000, 0.000000, 0.008634) 17 O ( 0.000000, 0.000000, 0.008553) 18 O ( 0.000000, 0.000000, -0.016398) 19 O ( 0.000000, 0.000000, -0.013720) 20 O ( 0.000000, 0.000000, -0.001318) 21 O ( 0.000000, 0.000000, -0.001374) 22 O ( 0.000000, 0.000000, 0.050508) 23 O ( 0.000000, 0.000000, 0.013578) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000029) 26 O ( 0.000000, 0.000000, -0.164430) 27 O ( 0.000000, 0.000000, 0.030497) 28 O ( 0.000000, 0.000000, 0.037698) 29 O ( 0.000000, 0.000000, 0.018574) 30 O ( 0.000000, 0.000000, 0.027071) 31 O ( 0.000000, 0.000000, 0.009266) 32 O ( 0.000000, 0.000000, 0.009174) 33 O ( 0.000000, 0.000000, -0.010755) 34 O ( 0.000000, 0.000000, -0.005066) 35 O ( 0.000000, 0.000000, -0.001361) 36 O ( 0.000000, 0.000000, -0.001404) 37 O ( 0.000000, 0.000000, 0.044642) 38 O ( 0.000000, 0.000000, 0.047149) 39 O ( 0.000000, 0.000000, 0.000033) 40 O ( 0.000000, 0.000000, 0.000148) 41 O ( 0.000000, 0.000000, 0.024076) 42 O ( 0.000000, 0.000000, 0.031341) 43 O ( 0.000000, 0.000000, 0.038750) 44 O ( 0.000000, 0.000000, 0.049955) 45 O ( 0.000000, 0.000000, 0.050129) 46 O ( 0.000000, 0.000000, 0.153933) 47 Ru ( 0.000000, 0.000000, 0.224593) 48 Ru ( 0.000000, 0.000000, -0.349063) 49 Ru ( 0.000000, 0.000000, -0.013566) 50 Ru ( 0.000000, 0.000000, -0.027768) 51 Ru ( 0.000000, 0.000000, 0.020721) 52 Ru ( 0.000000, 0.000000, -0.042648) 53 Ru ( 0.000000, 0.000000, 0.006444) 54 Ru ( 0.000000, 0.000000, -0.904300) 55 Ru ( 0.000000, 0.000000, 0.209299) 56 Ru ( 0.000000, 0.000000, 0.667478) 57 Ru ( 0.000000, 0.000000, -0.015187) 58 Ru ( 0.000000, 0.000000, -0.013804) 59 Ru ( 0.000000, 0.000000, 0.024852) 60 Ru ( 0.000000, 0.000000, -0.010168) 61 Ru ( 0.000000, 0.000000, 0.006217) 62 Ru ( 0.000000, 0.000000, 0.020383) 63 Ru ( 0.000000, 0.000000, 0.672331) 64 Ru ( 0.000000, 0.000000, -0.106574) 65 Ru ( 0.000000, 0.000000, -0.015120) 66 Ru ( 0.000000, 0.000000, -0.002750) 67 Ru ( 0.000000, 0.000000, -0.012872) 68 O ( 0.000000, 0.000000, -0.027368) 69 O ( 0.000000, 0.000000, -0.027983) 70 O ( 0.000000, 0.000000, -0.007741) 71 Ni ( 0.000000, 0.000000, 0.774193) 72 Ni ( 0.000000, 0.000000, 0.749414) 73 Ni ( 0.000000, 0.000000, 0.816500) 74 O ( 0.000000, 0.000000, -0.020197) 75 H ( 0.000000, 0.000000, 0.001386) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +401.395339 Potential: -557.581732 External: +0.000000 XC: -397.482739 Entropy (-ST): -0.372230 Local: +25.140351 -------------------------- Free energy: -528.901011 Extrapolated: -528.714896 Dipole-layer corrected work functions: 5.653608, 5.828440 eV Spin contamination: 2.723438 electrons Fermi level: -5.74102 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.88828 0.31668 -5.79118 0.24389 0 344 -5.82734 0.28298 -5.69873 0.10009 0 345 -5.79589 0.24992 -5.67190 0.06687 0 346 -5.73381 0.15467 -5.66277 0.05764 1 343 -5.86850 0.30918 -5.72869 0.14622 1 344 -5.85929 0.30471 -5.68490 0.08185 1 345 -5.81790 0.27437 -5.66969 0.06454 1 346 -5.77864 0.22656 -5.61032 0.02274 No gap Forces in eV/Ang: 0 O -0.00027 0.01883 -0.33729 1 O 0.00041 0.05068 0.39162 2 O -0.45072 -0.00054 -0.70175 3 O 0.45106 -0.00052 -0.70125 4 O 0.00114 0.06866 -0.00790 5 O -0.00625 0.06690 0.36289 6 O 0.00269 -0.00282 -0.07885 7 O -0.00511 -0.00309 -0.08228 8 O 0.01033 0.04841 -0.15879 9 O 0.00318 -0.00257 -0.01979 10 O -0.06349 -0.01219 -0.00745 11 O 0.05640 -0.00769 -0.00914 12 O 0.01299 0.23568 0.11314 13 O 0.01930 0.00750 -0.05635 14 O -0.00029 -0.02543 -0.33902 15 O 0.00053 -0.04476 0.38696 16 O -0.50533 -0.01431 -0.69399 17 O 0.50604 -0.01400 -0.69368 18 O 0.00087 -0.06494 -0.02845 19 O -0.00753 -0.11357 0.35276 20 O -0.00453 -0.00689 -0.06822 21 O 0.00364 -0.00515 -0.07199 22 O 0.01153 -0.02638 -0.14177 23 O 0.00362 0.00208 -0.00780 24 O -0.00330 -0.02649 0.02567 25 O 0.00787 -0.03744 0.02150 26 O 0.01717 -0.22409 0.11038 27 O -0.01461 -0.08876 0.01282 28 O 0.01076 -0.06451 0.01437 29 O -0.00217 -0.00368 -0.35655 30 O 0.00056 -0.00359 0.63184 31 O -0.50405 0.01464 -0.69774 32 O 0.50470 0.01437 -0.69743 33 O 0.00566 -0.00397 -0.02461 34 O -0.00189 -0.02317 0.65455 35 O -0.00279 0.00008 -0.07034 36 O 0.00186 -0.00146 -0.07388 37 O 0.01150 -0.01000 -0.10315 38 O -0.00324 -0.01891 0.00403 39 O 0.01395 0.02440 0.02434 40 O -0.00466 0.03224 0.02151 41 O 0.07628 -0.00400 -0.01274 42 O -0.01138 0.10008 0.01135 43 O 0.01668 0.07944 0.01674 44 O -0.00010 -0.06469 1.51713 45 O -0.00014 0.07042 1.52717 46 O -0.00036 -0.00327 1.40905 47 Ru 0.00026 -0.02170 1.68926 48 Ru -0.00096 -0.00947 -2.30442 49 Ru -0.00071 -0.05129 0.33740 50 Ru 0.00492 0.00341 -0.39084 51 Ru 0.00331 0.14787 -0.05036 52 Ru 0.00796 -0.00028 -0.01203 53 Ru 0.00779 -0.08360 0.04685 54 Ru -0.04015 -0.01540 0.20309 55 Ru 0.00024 0.02399 1.69112 56 Ru -0.00029 0.03676 -2.51512 57 Ru -0.00097 0.03261 0.33584 58 Ru 0.00366 0.18286 -0.28836 59 Ru 0.00759 -0.13915 -0.05365 60 Ru -0.00042 0.01482 -0.07494 61 Ru 0.01536 0.05943 0.01373 62 Ru -0.00158 -0.00271 1.73177 63 Ru -0.00024 -0.02974 -2.51681 64 Ru -0.00345 0.00029 0.39868 65 Ru 0.00335 -0.17069 -0.28340 66 Ru -0.00232 -0.00194 0.04148 67 Ru -0.00213 0.00446 -0.08205 68 O -0.01273 -0.02330 -0.03678 69 O -0.01062 0.01300 -0.05262 70 O 0.04219 0.00724 -0.03908 71 Ni -0.07103 -0.30697 0.02804 72 Ni -0.06969 0.28350 0.01520 73 Ni -0.02055 -0.00512 0.13355 74 O 0.03547 0.01409 0.01759 75 H -0.02495 -0.01198 0.03568 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O O ONi O NiO O O Ru Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196497 -0.010688 20.163773 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.002782 0.036564 23.334349 ( 0.0000, 0.0000, 0.0000) 9 O 3.194998 0.000459 22.724371 ( 0.0000, 0.0000, 0.0000) 10 O 1.252081 1.545885 21.406292 ( 0.0000, 0.0000, 0.0000) 11 O 5.138583 1.545890 21.405886 ( 0.0000, 0.0000, 0.0000) 12 O -0.002346 0.067239 25.789830 ( 0.0000, 0.0000, 0.0000) 13 O 4.412591 1.553103 24.665240 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196289 3.110381 20.164146 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.002710 3.056331 23.331873 ( 0.0000, 0.0000, 0.0000) 23 O 3.194035 3.101935 22.718957 ( 0.0000, 0.0000, 0.0000) 24 O 1.238958 4.654085 21.422224 ( 0.0000, 0.0000, 0.0000) 25 O 5.153665 4.654014 21.421994 ( 0.0000, 0.0000, 0.0000) 26 O -0.003806 3.037293 25.789169 ( 0.0000, 0.0000, 0.0000) 27 O 4.401245 4.664927 24.657083 ( 0.0000, 0.0000, 0.0000) 28 O 1.992325 4.664992 24.664161 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196407 6.214418 20.165743 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005600 6.212645 23.380273 ( 0.0000, 0.0000, 0.0000) 38 O 3.196772 6.213850 22.550800 ( 0.0000, 0.0000, 0.0000) 39 O 1.238664 7.765700 21.422652 ( 0.0000, 0.0000, 0.0000) 40 O 5.154175 7.765997 21.422027 ( 0.0000, 0.0000, 0.0000) 41 O -0.129834 6.207884 25.891293 ( 0.0000, 0.0000, 0.0000) 42 O 4.401935 7.761165 24.659729 ( 0.0000, 0.0000, 0.0000) 43 O 1.993242 7.760204 24.667358 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001960 -0.012907 21.429507 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194986 1.549404 21.467961 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198647 -0.077489 24.928706 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001178 1.551288 24.679476 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002146 3.107268 21.427918 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196174 4.627564 21.441864 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197899 3.178565 24.934108 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000689 6.210528 21.493972 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196370 7.798369 21.442570 ( 0.0000, 0.0000, 0.0000) 68 O 3.212284 3.054332 26.611715 ( 0.0000, 0.0000, 0.0000) 69 O 3.210979 0.057283 26.605696 ( 0.0000, 0.0000, 0.0000) 70 O 1.981636 1.553322 24.670377 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.005401 7.827699 24.605729 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004456 4.599011 24.603314 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.196601 6.213043 24.483909 ( 0.0000, 0.0000, 1.1000) 74 O 0.764210 6.203166 26.996289 ( 0.0000, 0.0000, 0.0000) 75 H 0.135979 6.179004 27.748784 ( 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 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:47:15 -2.91 +inf -531.343906 3 1 +1.4705 iter: 2 14:48:15 -2.03 -1.93 -557.254915 3 1 +1.7563 iter: 3 14:49:14 -2.22 -1.39 -528.846653 4 1 +2.0119 iter: 4 14:50:13 -3.22 -2.58 -528.728130 3 1 +2.2288 iter: 5 14:51:12 -3.79 -2.83 -528.699144 3 1 +2.3645 iter: 6 14:52:12 -3.98 -2.99 -528.698568 3 1 +2.6341 iter: 7 14:53:11 -4.26 -2.89 -528.688315 3 1 +2.4842 iter: 8 14:54:11 -4.23 -3.17 -528.694024 2 1 +2.7505 iter: 9 14:55:10 -4.10 -3.37 -528.678588 2 1 +2.5002 iter: 10 14:56:09 -4.21 -3.34 -528.687238 2 1 +2.4561 iter: 11 14:57:09 -4.49 -3.35 -528.699627 3 1 +2.5900 iter: 12 14:58:08 -5.20 -3.29 -528.690338 2 1 +2.5576 iter: 13 14:59:07 -5.17 -3.51 -528.697846 2 1 +2.6690 iter: 14 15:00:06 -4.63 -3.56 -528.710796 2 1 +2.9258 iter: 15 15:01:05 -5.08 -3.54 -528.702974 2 1 +2.7569 iter: 16 15:02:03 -5.69 -3.65 -528.703476 2 1 +2.6955 iter: 17 15:03:02 -5.05 -3.66 -528.710318 2 1 +2.6415 iter: 18 15:04:01 -5.31 -3.55 -528.712278 2 1 +2.7181 iter: 19 15:05:00 -4.91 -3.55 -528.719465 2 1 +2.8789 iter: 20 15:05:59 -4.22 -3.43 -528.737494 3 1 +3.2493 iter: 21 15:06:58 -4.44 -3.22 -528.741237 2 1 +3.3350 iter: 22 15:07:57 -4.65 -3.19 -528.744540 2 1 +3.4170 iter: 23 15:08:56 -4.57 -3.17 -528.761500 2 1 +3.5965 iter: 24 15:09:55 -5.02 -3.04 -528.751474 2 1 +3.4909 iter: 25 15:10:54 -4.91 -3.10 -528.749024 3 1 +3.4265 iter: 26 15:11:54 -4.74 -2.99 -528.743518 2 1 +3.5513 iter: 27 15:12:53 -4.75 -3.14 -528.736466 2 1 +3.5575 iter: 28 15:13:52 -4.91 -3.16 -528.735478 2 1 +3.5346 iter: 29 15:14:51 -4.76 -3.17 -528.744853 3 1 +3.3828 iter: 30 15:15:51 -4.71 -3.01 -528.735036 2 1 +3.5311 iter: 31 15:16:50 -4.90 -3.18 -528.730688 2 1 +3.5063 iter: 32 15:17:49 -4.92 -3.32 -528.730183 2 1 +3.5032 iter: 33 15:18:48 -5.25 -3.42 -528.727865 2 1 +3.4734 iter: 34 15:19:48 -5.17 -3.49 -528.732610 2 1 +3.5407 iter: 35 15:20:47 -5.07 -3.48 -528.733107 2 1 +3.5450 iter: 36 15:21:46 -5.47 -3.61 -528.729905 2 1 +3.5147 iter: 37 15:22:46 -5.10 -3.60 -528.724570 2 1 +3.3968 iter: 38 15:23:45 -5.51 -3.61 -528.726151 2 1 +3.4029 iter: 39 15:24:44 -5.62 -3.71 -528.726965 2 1 +3.4092 iter: 40 15:25:44 -5.36 -3.76 -528.723151 2 1 +3.3427 iter: 41 15:26:43 -5.51 -3.85 -528.724042 2 1 +3.3143 iter: 42 15:27:42 -5.72 -3.86 -528.722748 2 1 +3.3272 iter: 43 15:28:42 -5.73 -3.86 -528.721620 2 1 +3.2834 iter: 44 15:29:41 -5.36 -3.97 -528.726154 2 1 +3.4096 iter: 45 15:30:40 -5.37 -3.89 -528.722721 2 1 +3.2611 iter: 46 15:31:40 -5.26 -3.99 -528.722367 2 1 +3.1401 iter: 47 15:32:39 -5.14 -3.82 -528.722925 2 1 +3.0406 iter: 48 15:33:38 -5.02 -3.67 -528.723974 2 1 +2.9236 iter: 49 15:34:38 -5.53 -3.52 -528.724355 2 1 +2.9135 iter: 50 15:35:37 -5.91 -3.47 -528.724340 2 1 +2.8831 iter: 51 15:36:36 -5.11 -3.46 -528.726444 2 1 +3.0070 iter: 52 15:37:36 -5.24 -3.38 -528.728108 2 1 +2.9697 iter: 53 15:38:35 -5.08 -3.31 -528.723333 2 1 +2.9861 iter: 54 15:39:35 -5.21 -3.60 -528.723860 2 1 +3.0421 iter: 55 15:40:34 -5.29 -3.42 -528.722278 2 1 +3.0285 iter: 56 15:41:34 -5.78 -3.64 -528.722608 2 1 +3.0874 iter: 57 15:42:33 -5.85 -3.71 -528.722500 2 1 +3.0860 iter: 58 15:43:32 -5.34 -3.69 -528.722285 2 1 +3.1172 iter: 59 15:44:31 -5.49 -3.72 -528.722693 2 1 +3.1564 iter: 60 15:45:30 -5.87 -3.91 -528.721693 2 1 +3.1163 iter: 61 15:46:29 -6.30 -3.97 -528.721899 2 1 +3.1174 iter: 62 15:47:28 -6.16 -3.98 -528.722977 2 1 +3.1657 iter: 63 15:48:27 -5.74 -3.93 -528.720772 2 1 +3.0391 iter: 64 15:49:27 -6.01 -3.98 -528.720970 2 1 +3.0345 iter: 65 15:50:26 -6.15 -3.93 -528.720876 2 1 +3.0246 iter: 66 15:51:25 -6.31 -3.89 -528.721067 2 1 +3.0600 iter: 67 15:52:25 -6.69 -4.03 -528.721111 2 1 +3.0552 Converged after 67 iterations. Dipole moment: (-53.743013, -53.863712, -0.056388) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.024946) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.018814) 1 O ( 0.000000, 0.000000, 0.021349) 2 O ( 0.000000, 0.000000, 0.015709) 3 O ( 0.000000, 0.000000, 0.015609) 4 O ( 0.000000, 0.000000, -0.016946) 5 O ( 0.000000, 0.000000, -0.013209) 6 O ( 0.000000, 0.000000, 0.002119) 7 O ( 0.000000, 0.000000, 0.002186) 8 O ( 0.000000, 0.000000, 0.053793) 9 O ( 0.000000, 0.000000, 0.014439) 10 O ( 0.000000, 0.000000, 0.003595) 11 O ( 0.000000, 0.000000, 0.003287) 12 O ( 0.000000, 0.000000, -0.166774) 13 O ( 0.000000, 0.000000, -0.009279) 14 O ( 0.000000, 0.000000, 0.018768) 15 O ( 0.000000, 0.000000, 0.021141) 16 O ( 0.000000, 0.000000, 0.004810) 17 O ( 0.000000, 0.000000, 0.004751) 18 O ( 0.000000, 0.000000, -0.016300) 19 O ( 0.000000, 0.000000, -0.013135) 20 O ( 0.000000, 0.000000, -0.001525) 21 O ( 0.000000, 0.000000, -0.001564) 22 O ( 0.000000, 0.000000, 0.051529) 23 O ( 0.000000, 0.000000, 0.014521) 24 O ( 0.000000, 0.000000, 0.000081) 25 O ( 0.000000, 0.000000, 0.000035) 26 O ( 0.000000, 0.000000, -0.167050) 27 O ( 0.000000, 0.000000, 0.031358) 28 O ( 0.000000, 0.000000, 0.038819) 29 O ( 0.000000, 0.000000, 0.013489) 30 O ( 0.000000, 0.000000, 0.025238) 31 O ( 0.000000, 0.000000, 0.004771) 32 O ( 0.000000, 0.000000, 0.004702) 33 O ( 0.000000, 0.000000, -0.010916) 34 O ( 0.000000, 0.000000, -0.005049) 35 O ( 0.000000, 0.000000, -0.001575) 36 O ( 0.000000, 0.000000, -0.001601) 37 O ( 0.000000, 0.000000, 0.044766) 38 O ( 0.000000, 0.000000, 0.048000) 39 O ( 0.000000, 0.000000, 0.000157) 40 O ( 0.000000, 0.000000, 0.000191) 41 O ( 0.000000, 0.000000, 0.024966) 42 O ( 0.000000, 0.000000, 0.032308) 43 O ( 0.000000, 0.000000, 0.039945) 44 O ( 0.000000, 0.000000, 0.052748) 45 O ( 0.000000, 0.000000, 0.052522) 46 O ( 0.000000, 0.000000, 0.152052) 47 Ru ( 0.000000, 0.000000, 0.245268) 48 Ru ( 0.000000, 0.000000, -0.333977) 49 Ru ( 0.000000, 0.000000, -0.019502) 50 Ru ( 0.000000, 0.000000, -0.040477) 51 Ru ( 0.000000, 0.000000, 0.024830) 52 Ru ( 0.000000, 0.000000, -0.031554) 53 Ru ( 0.000000, 0.000000, 0.005202) 54 Ru ( 0.000000, 0.000000, -0.920363) 55 Ru ( 0.000000, 0.000000, 0.246009) 56 Ru ( 0.000000, 0.000000, 0.657974) 57 Ru ( 0.000000, 0.000000, -0.019394) 58 Ru ( 0.000000, 0.000000, -0.006004) 59 Ru ( 0.000000, 0.000000, 0.029222) 60 Ru ( 0.000000, 0.000000, -0.012428) 61 Ru ( 0.000000, 0.000000, 0.004991) 62 Ru ( 0.000000, 0.000000, -0.118550) 63 Ru ( 0.000000, 0.000000, 0.658815) 64 Ru ( 0.000000, 0.000000, -0.110634) 65 Ru ( 0.000000, 0.000000, -0.006186) 66 Ru ( 0.000000, 0.000000, -0.006549) 67 Ru ( 0.000000, 0.000000, -0.012641) 68 O ( 0.000000, 0.000000, -0.028427) 69 O ( 0.000000, 0.000000, -0.028961) 70 O ( 0.000000, 0.000000, -0.008141) 71 Ni ( 0.000000, 0.000000, 0.790203) 72 Ni ( 0.000000, 0.000000, 0.763620) 73 Ni ( 0.000000, 0.000000, 0.831005) 74 O ( 0.000000, 0.000000, -0.020359) 75 H ( 0.000000, 0.000000, 0.001412) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +402.302411 Potential: -558.339665 External: +0.000000 XC: -397.614342 Entropy (-ST): -0.374896 Local: +25.117933 -------------------------- Free energy: -528.908559 Extrapolated: -528.721111 Dipole-layer corrected work functions: 5.655452, 5.826528 eV Spin contamination: 2.853199 electrons Fermi level: -5.74099 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.88740 0.31641 -5.78903 0.24110 0 344 -5.82675 0.28250 -5.70250 0.10550 0 345 -5.79819 0.25281 -5.67265 0.06771 0 346 -5.73559 0.15767 -5.66177 0.05673 1 343 -5.86324 0.30673 -5.73208 0.15186 1 344 -5.85553 0.30270 -5.69124 0.08997 1 345 -5.81225 0.26872 -5.66972 0.06460 1 346 -5.77478 0.22094 -5.61181 0.02340 No gap Forces in eV/Ang: 0 O -0.00025 0.02127 -0.33770 1 O 0.00038 -0.00831 0.40260 2 O -0.44404 -0.00025 -0.69993 3 O 0.44447 -0.00025 -0.69951 4 O 0.00096 0.06016 -0.00589 5 O -0.00617 0.07055 0.35288 6 O 0.00255 -0.00304 -0.07397 7 O -0.00502 -0.00330 -0.07747 8 O 0.00706 0.03163 -0.09099 9 O 0.00369 -0.00206 -0.03688 10 O -0.03470 -0.00897 -0.00886 11 O 0.03153 -0.00581 -0.00915 12 O 0.01125 0.16906 0.10588 13 O 0.00436 0.00310 -0.04712 14 O -0.00027 -0.02796 -0.33796 15 O 0.00051 0.01246 0.40160 16 O -0.52550 -0.02077 -0.68490 17 O 0.52622 -0.02040 -0.68456 18 O 0.00121 -0.05153 -0.01771 19 O -0.00729 -0.11731 0.34293 20 O -0.00671 -0.00602 -0.07129 21 O 0.00581 -0.00425 -0.07487 22 O 0.00632 -0.02061 -0.07976 23 O 0.00428 0.00347 -0.02684 24 O -0.00369 -0.03288 0.01586 25 O 0.00673 -0.04174 0.01286 26 O 0.01384 -0.16692 0.09694 27 O -0.01184 -0.04267 0.00029 28 O -0.00027 -0.03141 0.00446 29 O -0.00194 -0.00367 -0.34710 30 O 0.00061 -0.00143 0.60475 31 O -0.52506 0.02101 -0.68602 32 O 0.52572 0.02068 -0.68572 33 O 0.00514 -0.00113 -0.01376 34 O -0.00151 -0.02308 0.65774 35 O -0.00517 -0.00047 -0.07437 36 O 0.00425 -0.00203 -0.07771 37 O 0.00265 -0.01119 -0.06364 38 O -0.00251 -0.01228 0.00333 39 O 0.00715 0.03235 0.01416 40 O -0.00146 0.03877 0.01195 41 O 0.07641 -0.00481 -0.01476 42 O -0.00960 0.05404 -0.00074 43 O 0.00405 0.04314 0.00673 44 O -0.00005 -0.12274 1.53125 45 O -0.00012 0.12521 1.53343 46 O -0.00035 -0.00036 1.44519 47 Ru 0.00030 -0.01812 1.68729 48 Ru -0.00111 -0.00033 -2.27194 49 Ru -0.00063 -0.05264 0.33337 50 Ru 0.00504 0.00303 -0.39278 51 Ru 0.00322 0.08171 -0.03603 52 Ru 0.00394 0.00161 -0.00114 53 Ru 0.00357 -0.02254 0.00204 54 Ru -0.02097 -0.00605 0.15288 55 Ru 0.00029 0.01801 1.68718 56 Ru -0.00039 -0.03177 -2.49539 57 Ru -0.00091 0.03391 0.33060 58 Ru 0.00327 0.18434 -0.28566 59 Ru 0.00636 -0.07768 -0.03627 60 Ru 0.00060 0.00270 -0.04831 61 Ru 0.00781 0.00845 -0.00331 62 Ru -0.00169 -0.00070 1.71301 63 Ru -0.00034 0.03137 -2.49719 64 Ru -0.00325 -0.00024 0.39286 65 Ru 0.00296 -0.17190 -0.28142 66 Ru -0.00149 -0.00238 0.02065 67 Ru -0.00029 0.00365 -0.05079 68 O -0.01066 -0.02849 -0.01070 69 O -0.00869 0.02125 0.00043 70 O 0.02996 0.00319 -0.03457 71 Ni -0.05306 -0.20562 0.02089 72 Ni -0.05195 0.18305 0.01090 73 Ni -0.01641 -0.00418 0.10152 74 O 0.00409 0.01266 0.04121 75 H -0.00291 -0.01127 0.01092 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O O ONi O NiO O O Ru Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196542 -0.007902 20.163497 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.003116 0.038069 23.329960 ( 0.0000, 0.0000, 0.0000) 9 O 3.195166 0.000362 22.722734 ( 0.0000, 0.0000, 0.0000) 10 O 1.250398 1.545463 21.405891 ( 0.0000, 0.0000, 0.0000) 11 O 5.140108 1.545618 21.405466 ( 0.0000, 0.0000, 0.0000) 12 O -0.001824 0.075205 25.794709 ( 0.0000, 0.0000, 0.0000) 13 O 4.412839 1.553259 24.663049 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196343 3.107975 20.163300 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.003017 3.055367 23.328017 ( 0.0000, 0.0000, 0.0000) 23 O 3.194230 3.102090 22.717787 ( 0.0000, 0.0000, 0.0000) 24 O 1.238790 4.652597 21.422982 ( 0.0000, 0.0000, 0.0000) 25 O 5.153977 4.652114 21.422611 ( 0.0000, 0.0000, 0.0000) 26 O -0.003161 3.029456 25.793658 ( 0.0000, 0.0000, 0.0000) 27 O 4.400693 4.662823 24.657137 ( 0.0000, 0.0000, 0.0000) 28 O 1.992348 4.663445 24.664397 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196644 6.214357 20.165077 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005450 6.212136 23.377228 ( 0.0000, 0.0000, 0.0000) 38 O 3.196655 6.213266 22.550954 ( 0.0000, 0.0000, 0.0000) 39 O 1.239014 7.767159 21.423334 ( 0.0000, 0.0000, 0.0000) 40 O 5.154098 7.767754 21.422605 ( 0.0000, 0.0000, 0.0000) 41 O -0.126330 6.207666 25.890622 ( 0.0000, 0.0000, 0.0000) 42 O 4.401489 7.763791 24.659733 ( 0.0000, 0.0000, 0.0000) 43 O 1.993468 7.762298 24.667698 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001812 -0.008949 21.427809 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195179 1.549472 21.467874 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198824 -0.078718 24.928942 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000155 1.550981 24.686648 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001850 3.103509 21.426199 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196198 4.627727 21.439563 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198282 3.179115 24.934011 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000760 6.210420 21.494985 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196351 7.798539 21.440141 ( 0.0000, 0.0000, 0.0000) 68 O 3.211789 3.053042 26.611141 ( 0.0000, 0.0000, 0.0000) 69 O 3.210574 0.058231 26.605547 ( 0.0000, 0.0000, 0.0000) 70 O 1.983049 1.553481 24.668777 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.002910 7.817945 24.606710 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.002017 4.607726 24.603828 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.195835 6.212848 24.488668 ( 0.0000, 0.0000, 1.1000) 74 O 0.764497 6.203751 26.998103 ( 0.0000, 0.0000, 0.0000) 75 H 0.135776 6.178484 27.749364 ( 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 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 15:54:54 -2.60 +inf -529.613933 3 1 +3.3586 iter: 2 15:55:53 -2.32 -2.15 -538.757940 3 1 +2.5179 iter: 3 15:56:52 -2.61 -1.63 -528.774420 4 1 +2.7245 iter: 4 15:57:51 -3.26 -2.76 -528.740881 2 1 +2.7504 iter: 5 15:58:51 -3.55 -3.08 -528.733601 3 1 +2.7894 iter: 6 15:59:50 -4.42 -3.27 -528.731102 2 1 +2.7397 iter: 7 16:00:49 -4.54 -3.34 -528.729599 2 1 +2.7474 iter: 8 16:01:48 -4.85 -3.44 -528.728714 2 1 +2.7216 iter: 9 16:02:47 -5.13 -3.51 -528.729971 2 1 +2.6953 iter: 10 16:03:46 -5.66 -3.52 -528.728998 2 1 +2.7125 iter: 11 16:04:45 -5.59 -3.58 -528.728692 2 1 +2.7493 iter: 12 16:05:44 -5.54 -3.64 -528.728680 2 1 +2.7745 iter: 13 16:06:43 -5.68 -3.67 -528.729289 2 1 +2.7987 iter: 14 16:07:42 -6.10 -3.69 -528.729090 2 1 +2.7496 iter: 15 16:08:41 -6.08 -3.74 -528.729374 2 1 +2.8018 iter: 16 16:09:40 -5.38 -3.75 -528.729618 2 1 +2.8696 iter: 17 16:10:39 -5.57 -3.82 -528.729884 2 1 +2.8364 iter: 18 16:11:38 -5.84 -3.85 -528.729390 2 1 +2.8560 iter: 19 16:12:37 -5.84 -3.66 -528.729617 2 1 +2.8299 iter: 20 16:13:37 -6.01 -3.94 -528.729376 2 1 +2.8201 iter: 21 16:14:36 -5.97 -4.10 -528.729807 2 1 +2.7674 iter: 22 16:15:35 -5.71 -4.07 -528.729279 2 1 +2.9112 iter: 23 16:16:35 -6.09 -4.02 -528.729083 2 1 +2.9142 Converged after 23 iterations. Dipole moment: (-53.868464, -54.842521, -0.053770) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.929023) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.019214) 1 O ( 0.000000, 0.000000, 0.019475) 2 O ( 0.000000, 0.000000, 0.015889) 3 O ( 0.000000, 0.000000, 0.015763) 4 O ( 0.000000, 0.000000, -0.017546) 5 O ( 0.000000, 0.000000, -0.014007) 6 O ( 0.000000, 0.000000, 0.002221) 7 O ( 0.000000, 0.000000, 0.002313) 8 O ( 0.000000, 0.000000, 0.055583) 9 O ( 0.000000, 0.000000, 0.014320) 10 O ( 0.000000, 0.000000, 0.003329) 11 O ( 0.000000, 0.000000, 0.002917) 12 O ( 0.000000, 0.000000, -0.171406) 13 O ( 0.000000, 0.000000, -0.010074) 14 O ( 0.000000, 0.000000, 0.019148) 15 O ( 0.000000, 0.000000, 0.019290) 16 O ( 0.000000, 0.000000, 0.005004) 17 O ( 0.000000, 0.000000, 0.004941) 18 O ( 0.000000, 0.000000, -0.016960) 19 O ( 0.000000, 0.000000, -0.013934) 20 O ( 0.000000, 0.000000, -0.001682) 21 O ( 0.000000, 0.000000, -0.001686) 22 O ( 0.000000, 0.000000, 0.053383) 23 O ( 0.000000, 0.000000, 0.014320) 24 O ( 0.000000, 0.000000, -0.000037) 25 O ( 0.000000, 0.000000, -0.000215) 26 O ( 0.000000, 0.000000, -0.171260) 27 O ( 0.000000, 0.000000, 0.031670) 28 O ( 0.000000, 0.000000, 0.039257) 29 O ( 0.000000, 0.000000, 0.015394) 30 O ( 0.000000, 0.000000, 0.024778) 31 O ( 0.000000, 0.000000, 0.004944) 32 O ( 0.000000, 0.000000, 0.004873) 33 O ( 0.000000, 0.000000, -0.011543) 34 O ( 0.000000, 0.000000, -0.005200) 35 O ( 0.000000, 0.000000, -0.001733) 36 O ( 0.000000, 0.000000, -0.001725) 37 O ( 0.000000, 0.000000, 0.045725) 38 O ( 0.000000, 0.000000, 0.048403) 39 O ( 0.000000, 0.000000, 0.000043) 40 O ( 0.000000, 0.000000, -0.000066) 41 O ( 0.000000, 0.000000, 0.027359) 42 O ( 0.000000, 0.000000, 0.032933) 43 O ( 0.000000, 0.000000, 0.040651) 44 O ( 0.000000, 0.000000, 0.033605) 45 O ( 0.000000, 0.000000, 0.033657) 46 O ( 0.000000, 0.000000, 0.156593) 47 Ru ( 0.000000, 0.000000, 0.251314) 48 Ru ( 0.000000, 0.000000, -0.472055) 49 Ru ( 0.000000, 0.000000, -0.015899) 50 Ru ( 0.000000, 0.000000, -0.035879) 51 Ru ( 0.000000, 0.000000, 0.023236) 52 Ru ( 0.000000, 0.000000, -0.051478) 53 Ru ( 0.000000, 0.000000, 0.005391) 54 Ru ( 0.000000, 0.000000, -0.937621) 55 Ru ( 0.000000, 0.000000, 0.251978) 56 Ru ( 0.000000, 0.000000, 0.698545) 57 Ru ( 0.000000, 0.000000, -0.015731) 58 Ru ( 0.000000, 0.000000, -0.006807) 59 Ru ( 0.000000, 0.000000, 0.028212) 60 Ru ( 0.000000, 0.000000, -0.012321) 61 Ru ( 0.000000, 0.000000, 0.005217) 62 Ru ( 0.000000, 0.000000, -0.124319) 63 Ru ( 0.000000, 0.000000, 0.697016) 64 Ru ( 0.000000, 0.000000, -0.114291) 65 Ru ( 0.000000, 0.000000, -0.006927) 66 Ru ( 0.000000, 0.000000, -0.009651) 67 Ru ( 0.000000, 0.000000, -0.011357) 68 O ( 0.000000, 0.000000, -0.028518) 69 O ( 0.000000, 0.000000, -0.029152) 70 O ( 0.000000, 0.000000, -0.008692) 71 Ni ( 0.000000, 0.000000, 0.818166) 72 Ni ( 0.000000, 0.000000, 0.786529) 73 Ni ( 0.000000, 0.000000, 0.834604) 74 O ( 0.000000, 0.000000, -0.020042) 75 H ( 0.000000, 0.000000, 0.001465) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +402.464965 Potential: -558.335416 External: +0.000000 XC: -397.791814 Entropy (-ST): -0.374889 Local: +25.120626 -------------------------- Free energy: -528.916527 Extrapolated: -528.729083 Dipole-layer corrected work functions: 5.655375, 5.818508 eV Spin contamination: 3.072630 electrons Fermi level: -5.73694 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.88198 0.31596 -5.79166 0.24974 0 344 -5.82185 0.28177 -5.70824 0.12011 0 345 -5.80180 0.26178 -5.66837 0.06747 0 346 -5.71849 0.13627 -5.65820 0.05718 1 343 -5.86106 0.30763 -5.73961 0.17111 1 344 -5.84827 0.30087 -5.68943 0.09294 1 345 -5.80569 0.26606 -5.66580 0.06474 1 346 -5.77077 0.22098 -5.60777 0.02340 No gap Forces in eV/Ang: 0 O -0.00010 0.01898 -0.33565 1 O 0.00034 -0.00526 0.42883 2 O -0.46744 -0.00019 -0.69717 3 O 0.46796 -0.00019 -0.69671 4 O 0.00007 0.04339 -0.02505 5 O -0.00588 0.07166 0.33510 6 O 0.00508 -0.00327 -0.07687 7 O -0.00763 -0.00344 -0.07995 8 O 0.00331 0.03062 -0.01853 9 O 0.00289 -0.00104 -0.04658 10 O -0.00134 -0.00157 -0.03297 11 O 0.00551 -0.00191 -0.03025 12 O 0.00667 0.09518 0.09628 13 O -0.00807 -0.00002 -0.04050 14 O -0.00016 -0.02554 -0.33575 15 O 0.00048 0.00719 0.42913 16 O -0.50290 -0.02356 -0.68563 17 O 0.50362 -0.02320 -0.68526 18 O 0.00124 -0.02508 -0.02112 19 O -0.00626 -0.12027 0.32708 20 O -0.00783 -0.00630 -0.06315 21 O 0.00697 -0.00443 -0.06610 22 O 0.00191 -0.02014 -0.00742 23 O 0.00365 0.00191 -0.04212 24 O 0.00415 -0.03324 -0.00653 25 O -0.00384 -0.03592 -0.00754 26 O 0.01120 -0.10425 0.08443 27 O -0.00422 0.01125 0.00690 28 O -0.00096 0.00768 0.00780 29 O -0.00182 -0.00381 -0.34478 30 O 0.00047 0.00054 0.60724 31 O -0.50317 0.02371 -0.68622 32 O 0.50382 0.02339 -0.68589 33 O 0.00486 0.00132 -0.02442 34 O -0.00126 -0.02200 0.66935 35 O -0.00723 0.00029 -0.06589 36 O 0.00641 -0.00145 -0.06868 37 O -0.01589 -0.01332 -0.01824 38 O 0.00095 -0.00375 -0.00797 39 O 0.00386 0.03493 -0.00823 40 O -0.00218 0.03862 -0.00921 41 O 0.02824 -0.00396 0.00442 42 O -0.00310 -0.00245 0.00163 43 O -0.00007 -0.00131 0.00614 44 O -0.00014 -0.08761 1.47369 45 O -0.00020 0.08865 1.47280 46 O -0.00055 0.00092 1.37019 47 Ru 0.00035 -0.02330 1.69099 48 Ru -0.00126 0.00181 -2.27788 49 Ru -0.00070 -0.04362 0.34732 50 Ru 0.00518 0.00310 -0.40808 51 Ru 0.00284 -0.07287 0.00068 52 Ru -0.00267 0.00716 0.00498 53 Ru -0.00949 0.05749 -0.00724 54 Ru 0.02142 0.00155 -0.04384 55 Ru 0.00034 0.02274 1.69101 56 Ru -0.00023 0.04140 -2.47579 57 Ru -0.00107 0.02474 0.34173 58 Ru 0.00248 0.18857 -0.28625 59 Ru 0.00263 0.06209 0.00473 60 Ru 0.00302 -0.01621 0.00582 61 Ru -0.01296 -0.04556 -0.01629 62 Ru -0.00159 -0.00025 1.72139 63 Ru -0.00015 -0.04365 -2.47578 64 Ru -0.00277 -0.00024 0.38692 65 Ru 0.00217 -0.17629 -0.28169 66 Ru -0.00014 0.00245 -0.02903 67 Ru 0.00371 -0.00159 0.00955 68 O -0.00839 -0.03187 -0.00321 69 O -0.00753 0.02654 0.00019 70 O 0.01453 -0.00031 -0.03586 71 Ni -0.00638 0.01227 0.01083 72 Ni -0.00477 -0.02619 0.01052 73 Ni -0.00981 0.00033 0.05419 74 O 0.04747 0.01003 0.01382 75 H -0.02560 -0.01335 0.02546 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O O ONi O NiO O O Ru Ou O O ORu O O Ru Ru O ORu O ORu O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196556 -0.006333 20.162969 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.003274 0.039066 23.328279 ( 0.0000, 0.0000, 0.0000) 9 O 3.195263 0.000316 22.721476 ( 0.0000, 0.0000, 0.0000) 10 O 1.249851 1.545311 21.405194 ( 0.0000, 0.0000, 0.0000) 11 O 5.140678 1.545504 21.404810 ( 0.0000, 0.0000, 0.0000) 12 O -0.001556 0.079252 25.797805 ( 0.0000, 0.0000, 0.0000) 13 O 4.412791 1.553311 24.661698 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196380 3.106830 20.162667 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.003146 3.054728 23.326694 ( 0.0000, 0.0000, 0.0000) 23 O 3.194348 3.102165 22.716743 ( 0.0000, 0.0000, 0.0000) 24 O 1.238818 4.651599 21.423096 ( 0.0000, 0.0000, 0.0000) 25 O 5.153998 4.650949 21.422666 ( 0.0000, 0.0000, 0.0000) 26 O -0.002775 3.025300 25.796444 ( 0.0000, 0.0000, 0.0000) 27 O 4.400458 4.662351 24.657296 ( 0.0000, 0.0000, 0.0000) 28 O 1.992357 4.663090 24.664619 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196798 6.214359 20.164437 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005676 6.211758 23.375979 ( 0.0000, 0.0000, 0.0000) 38 O 3.196638 6.213023 22.550857 ( 0.0000, 0.0000, 0.0000) 39 O 1.239193 7.768176 21.423397 ( 0.0000, 0.0000, 0.0000) 40 O 5.154032 7.768923 21.422620 ( 0.0000, 0.0000, 0.0000) 41 O -0.124844 6.207535 25.890516 ( 0.0000, 0.0000, 0.0000) 42 O 4.401306 7.764565 24.659785 ( 0.0000, 0.0000, 0.0000) 43 O 1.993553 7.762926 24.667921 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001719 -0.009019 21.427319 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195193 1.549615 21.467919 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198712 -0.078146 24.928959 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000216 1.550906 24.687967 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001718 3.103452 21.425770 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196257 4.627505 21.438975 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198171 3.178548 24.933723 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000784 6.210434 21.494790 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196409 7.798560 21.439575 ( 0.0000, 0.0000, 0.0000) 68 O 3.211497 3.052122 26.610877 ( 0.0000, 0.0000, 0.0000) 69 O 3.210323 0.058955 26.605414 ( 0.0000, 0.0000, 0.0000) 70 O 1.983726 1.553527 24.667682 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.002066 7.815249 24.607191 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.001217 4.609882 24.604167 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.195438 6.212798 24.491024 ( 0.0000, 0.0000, 1.1000) 74 O 0.765479 6.204097 26.998817 ( 0.0000, 0.0000, 0.0000) 75 H 0.135224 6.178100 27.750024 ( 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 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:19:05 -2.88 +inf -532.795924 3 1 +3.5914 iter: 2 16:20:04 -1.61 -1.77 -589.032103 37 1 +4.4461 iter: 3 16:21:03 -1.97 -1.29 -530.023290 36 1 +1.9619 iter: 4 16:22:02 -2.44 -2.07 -528.893236 4 1 +2.0535 iter: 5 16:23:01 -2.71 -2.56 -528.769475 3 1 +2.3052 iter: 6 16:24:00 -3.64 -2.73 -528.728263 3 1 +2.2214 iter: 7 16:24:59 -3.91 -3.01 -528.718929 2 1 +2.2782 iter: 8 16:25:58 -3.98 -3.18 -528.723887 2 1 +2.3784 iter: 9 16:26:57 -4.04 -3.29 -528.736245 2 1 +2.3231 iter: 10 16:27:56 -4.61 -3.16 -528.731324 3 1 +2.4038 iter: 11 16:28:55 -4.93 -3.35 -528.730989 2 1 +2.3603 iter: 12 16:29:54 -4.96 -3.49 -528.735497 2 1 +2.2914 iter: 13 16:30:54 -4.97 -3.49 -528.728628 2 1 +2.4519 iter: 14 16:31:53 -5.20 -3.52 -528.730108 2 1 +2.4376 iter: 15 16:32:52 -5.36 -3.37 -528.731266 2 1 +2.4532 iter: 16 16:33:52 -6.16 -3.51 -528.730314 2 1 +2.4664 iter: 17 16:34:51 -5.86 -3.55 -528.729435 2 1 +2.5222 iter: 18 16:35:51 -5.44 -3.63 -528.730899 2 1 +2.6415 iter: 19 16:36:50 -5.43 -3.59 -528.730808 2 1 +2.4593 iter: 20 16:37:49 -5.64 -3.60 -528.731761 2 1 +2.5309 iter: 21 16:38:48 -4.85 -3.64 -528.736747 2 1 +2.6818 iter: 22 16:39:47 -4.42 -3.51 -528.729038 2 1 +2.4018 iter: 23 16:40:46 -4.76 -3.60 -528.735511 2 1 +2.4758 iter: 24 16:41:45 -4.80 -3.60 -528.728131 2 1 +2.3477 iter: 25 16:42:44 -4.84 -3.58 -528.728056 2 1 +2.2559 iter: 26 16:43:43 -5.36 -3.37 -528.726797 2 1 +2.2392 iter: 27 16:44:42 -5.84 -3.53 -528.728775 2 1 +2.2420 iter: 28 16:45:41 -5.63 -3.53 -528.726201 2 1 +2.2419 iter: 29 16:46:40 -5.48 -3.59 -528.728486 2 1 +2.2645 iter: 30 16:47:39 -4.92 -3.59 -528.720995 3 1 +2.2992 iter: 31 16:48:39 -5.38 -3.44 -528.723254 2 1 +2.3480 iter: 32 16:49:38 -5.20 -3.58 -528.726777 2 1 +2.4215 iter: 33 16:50:37 -5.23 -3.73 -528.722454 2 1 +2.3597 iter: 34 16:51:36 -5.35 -3.56 -528.721760 2 1 +2.3939 iter: 35 16:52:36 -5.56 -3.52 -528.722366 2 1 +2.4891 iter: 36 16:53:35 -5.90 -3.59 -528.722182 2 1 +2.4612 iter: 37 16:54:35 -5.46 -3.84 -528.722873 2 1 +2.6037 iter: 38 16:55:34 -5.50 -3.70 -528.724304 2 1 +2.6739 iter: 39 16:56:33 -5.05 -3.84 -528.719167 2 1 +2.4831 iter: 40 16:57:32 -4.10 -3.54 -528.737975 3 1 +3.0659 iter: 41 16:58:31 -4.37 -3.37 -528.740593 2 1 +3.1408 iter: 42 16:59:30 -4.22 -3.32 -528.756562 3 1 +3.3310 iter: 43 17:00:29 -4.57 -3.10 -528.737887 3 1 +3.1203 iter: 44 17:01:28 -5.24 -3.37 -528.738952 2 1 +3.1131 iter: 45 17:02:27 -5.54 -3.34 -528.736564 2 1 +3.0945 iter: 46 17:03:26 -4.96 -3.38 -528.731913 2 1 +2.9165 iter: 47 17:04:26 -5.03 -3.34 -528.735954 3 1 +3.0539 iter: 48 17:05:25 -5.36 -3.38 -528.731180 2 1 +2.9170 iter: 49 17:06:24 -5.73 -3.60 -528.730835 2 1 +2.9470 iter: 50 17:07:24 -5.72 -3.66 -528.731026 2 1 +2.9623 iter: 51 17:08:23 -5.24 -3.73 -528.731667 2 1 +2.8801 iter: 52 17:09:22 -5.28 -3.58 -528.731524 2 1 +2.9182 iter: 53 17:10:21 -5.55 -3.75 -528.732616 2 1 +2.8367 iter: 54 17:11:20 -5.66 -3.75 -528.732188 2 1 +2.8933 iter: 55 17:12:19 -5.82 -3.70 -528.733048 2 1 +2.7974 iter: 56 17:13:18 -5.14 -3.71 -528.732663 2 1 +3.0112 iter: 57 17:14:17 -5.25 -3.37 -528.731103 2 1 +2.8869 iter: 58 17:15:16 -5.61 -3.90 -528.731241 2 1 +2.8589 iter: 59 17:16:15 -5.91 -3.92 -528.732003 2 1 +2.8257 iter: 60 17:17:15 -5.78 -3.87 -528.730884 2 1 +2.8898 iter: 61 17:18:14 -5.42 -3.90 -528.730723 2 1 +2.9228 iter: 62 17:19:13 -5.57 -3.75 -528.730803 2 1 +2.9169 iter: 63 17:20:12 -5.97 -3.69 -528.731143 2 1 +2.8980 iter: 64 17:21:12 -6.03 -3.59 -528.730796 2 1 +2.9131 iter: 65 17:22:11 -5.46 -3.70 -528.731208 2 1 +2.8779 iter: 66 17:23:11 -5.10 -3.53 -528.731752 2 1 +2.8715 iter: 67 17:24:10 -6.11 -3.42 -528.731798 2 1 +2.8927 iter: 68 17:25:09 -5.45 -3.44 -528.733824 2 1 +2.9636 iter: 69 17:26:09 -5.34 -3.26 -528.730754 3 1 +2.9123 iter: 70 17:27:08 -5.47 -3.50 -528.729359 2 1 +2.9909 iter: 71 17:28:07 -6.04 -3.77 -528.729269 2 1 +2.9949 iter: 72 17:29:07 -5.38 -3.80 -528.730755 2 1 +3.1052 iter: 73 17:30:06 -5.12 -3.85 -528.728796 2 1 +2.8603 iter: 74 17:31:06 -5.55 -3.87 -528.729166 2 1 +2.9256 iter: 75 17:32:05 -5.78 -3.75 -528.729741 2 1 +2.9810 iter: 76 17:33:04 -6.42 -3.99 -528.729275 2 1 +2.9480 iter: 77 17:34:04 -6.19 -4.03 -528.729283 2 1 +2.9138 Converged after 77 iterations. Dipole moment: (-53.946280, -55.303105, -0.052159) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.910832) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.020096) 1 O ( 0.000000, 0.000000, 0.020521) 2 O ( 0.000000, 0.000000, 0.017167) 3 O ( 0.000000, 0.000000, 0.017055) 4 O ( 0.000000, 0.000000, -0.017178) 5 O ( 0.000000, 0.000000, -0.014494) 6 O ( 0.000000, 0.000000, 0.002175) 7 O ( 0.000000, 0.000000, 0.002270) 8 O ( 0.000000, 0.000000, 0.055835) 9 O ( 0.000000, 0.000000, 0.014492) 10 O ( 0.000000, 0.000000, 0.003457) 11 O ( 0.000000, 0.000000, 0.002942) 12 O ( 0.000000, 0.000000, -0.171952) 13 O ( 0.000000, 0.000000, -0.009998) 14 O ( 0.000000, 0.000000, 0.020029) 15 O ( 0.000000, 0.000000, 0.020348) 16 O ( 0.000000, 0.000000, 0.006312) 17 O ( 0.000000, 0.000000, 0.006254) 18 O ( 0.000000, 0.000000, -0.016663) 19 O ( 0.000000, 0.000000, -0.014416) 20 O ( 0.000000, 0.000000, -0.001535) 21 O ( 0.000000, 0.000000, -0.001525) 22 O ( 0.000000, 0.000000, 0.053783) 23 O ( 0.000000, 0.000000, 0.014415) 24 O ( 0.000000, 0.000000, -0.000074) 25 O ( 0.000000, 0.000000, -0.000288) 26 O ( 0.000000, 0.000000, -0.171604) 27 O ( 0.000000, 0.000000, 0.030986) 28 O ( 0.000000, 0.000000, 0.038408) 29 O ( 0.000000, 0.000000, 0.015748) 30 O ( 0.000000, 0.000000, 0.022779) 31 O ( 0.000000, 0.000000, 0.006235) 32 O ( 0.000000, 0.000000, 0.006171) 33 O ( 0.000000, 0.000000, -0.011113) 34 O ( 0.000000, 0.000000, -0.005789) 35 O ( 0.000000, 0.000000, -0.001589) 36 O ( 0.000000, 0.000000, -0.001568) 37 O ( 0.000000, 0.000000, 0.047502) 38 O ( 0.000000, 0.000000, 0.048738) 39 O ( 0.000000, 0.000000, -0.000005) 40 O ( 0.000000, 0.000000, -0.000155) 41 O ( 0.000000, 0.000000, 0.027652) 42 O ( 0.000000, 0.000000, 0.032265) 43 O ( 0.000000, 0.000000, 0.039808) 44 O ( 0.000000, 0.000000, 0.035483) 45 O ( 0.000000, 0.000000, 0.035268) 46 O ( 0.000000, 0.000000, 0.147849) 47 Ru ( 0.000000, 0.000000, 0.265964) 48 Ru ( 0.000000, 0.000000, -0.406218) 49 Ru ( 0.000000, 0.000000, -0.013188) 50 Ru ( 0.000000, 0.000000, -0.040754) 51 Ru ( 0.000000, 0.000000, 0.026552) 52 Ru ( 0.000000, 0.000000, -0.055185) 53 Ru ( 0.000000, 0.000000, 0.004641) 54 Ru ( 0.000000, 0.000000, -0.941764) 55 Ru ( 0.000000, 0.000000, 0.267475) 56 Ru ( 0.000000, 0.000000, 0.624273) 57 Ru ( 0.000000, 0.000000, -0.012977) 58 Ru ( 0.000000, 0.000000, -0.008352) 59 Ru ( 0.000000, 0.000000, 0.032006) 60 Ru ( 0.000000, 0.000000, -0.010913) 61 Ru ( 0.000000, 0.000000, 0.004363) 62 Ru ( 0.000000, 0.000000, -0.095748) 63 Ru ( 0.000000, 0.000000, 0.624792) 64 Ru ( 0.000000, 0.000000, -0.107013) 65 Ru ( 0.000000, 0.000000, -0.008333) 66 Ru ( 0.000000, 0.000000, -0.010508) 67 Ru ( 0.000000, 0.000000, -0.009274) 68 O ( 0.000000, 0.000000, -0.028862) 69 O ( 0.000000, 0.000000, -0.029453) 70 O ( 0.000000, 0.000000, -0.008567) 71 Ni ( 0.000000, 0.000000, 0.820032) 72 Ni ( 0.000000, 0.000000, 0.787262) 73 Ni ( 0.000000, 0.000000, 0.829263) 74 O ( 0.000000, 0.000000, -0.019700) 75 H ( 0.000000, 0.000000, 0.001463) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +403.718960 Potential: -559.597180 External: +0.000000 XC: -397.780824 Entropy (-ST): -0.375473 Local: +25.117498 -------------------------- Free energy: -528.917020 Extrapolated: -528.729283 Dipole-layer corrected work functions: 5.658978, 5.817226 eV Spin contamination: 2.964518 electrons Fermi level: -5.73810 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.88561 0.31676 -5.78864 0.24438 0 344 -5.82143 0.28037 -5.71623 0.13078 0 345 -5.80380 0.26272 -5.66737 0.06517 0 346 -5.72214 0.14029 -5.66084 0.05859 1 343 -5.86442 0.30865 -5.74607 0.17993 1 344 -5.84954 0.30093 -5.68649 0.08755 1 345 -5.80705 0.26627 -5.66623 0.06398 1 346 -5.77018 0.21838 -5.60728 0.02269 No gap Forces in eV/Ang: 0 O -0.00007 0.01874 -0.34217 1 O 0.00034 0.00550 0.41822 2 O -0.46949 -0.00027 -0.69243 3 O 0.47004 -0.00027 -0.69200 4 O 0.00020 0.03232 -0.01737 5 O -0.00573 0.07204 0.33113 6 O 0.00713 -0.00318 -0.07852 7 O -0.00957 -0.00334 -0.08172 8 O -0.00063 0.01008 0.01242 9 O 0.00244 -0.00095 -0.04297 10 O 0.01398 0.00073 -0.03343 11 O -0.00594 -0.00067 -0.02950 12 O 0.00532 0.06325 0.07001 13 O -0.02280 -0.00282 -0.03931 14 O -0.00014 -0.02550 -0.34195 15 O 0.00046 -0.00301 0.41774 16 O -0.51012 -0.02439 -0.68091 17 O 0.51081 -0.02403 -0.68057 18 O 0.00179 -0.00979 -0.00830 19 O -0.00608 -0.12097 0.32391 20 O -0.00660 -0.00674 -0.06335 21 O 0.00581 -0.00478 -0.06617 22 O -0.00140 -0.00226 0.02324 23 O 0.00341 0.00036 -0.03772 24 O 0.00425 -0.02672 -0.00957 25 O -0.00526 -0.02842 -0.01029 26 O 0.01138 -0.07581 0.06044 27 O 0.00048 0.03838 0.00225 28 O -0.01227 0.03184 0.00495 29 O -0.00167 -0.00372 -0.35254 30 O 0.00040 0.00014 0.58130 31 O -0.51044 0.02458 -0.68140 32 O 0.51107 0.02427 -0.68112 33 O 0.00438 0.00260 -0.01174 34 O -0.00122 -0.02181 0.67371 35 O -0.00606 0.00086 -0.06593 36 O 0.00530 -0.00096 -0.06857 37 O -0.02004 -0.01292 -0.00164 38 O 0.00018 0.00009 -0.01279 39 O 0.00094 0.03326 -0.01278 40 O -0.00105 0.03729 -0.01411 41 O 0.02056 -0.00415 -0.01009 42 O 0.00178 -0.03273 -0.00276 43 O -0.01404 -0.02958 0.00262 44 O -0.00011 -0.06693 1.49844 45 O -0.00016 0.06769 1.49786 46 O -0.00045 0.00102 1.43436 47 Ru 0.00035 -0.01951 1.67642 48 Ru -0.00125 0.00182 -2.28745 49 Ru -0.00062 -0.03198 0.33522 50 Ru 0.00493 0.00318 -0.40755 51 Ru 0.00133 -0.03131 0.00960 52 Ru -0.00028 0.00150 -0.01298 53 Ru -0.00441 0.04811 -0.00130 54 Ru 0.01543 -0.00009 -0.00794 55 Ru 0.00034 0.01888 1.67621 56 Ru -0.00025 -0.02833 -2.44571 57 Ru -0.00084 0.01442 0.32932 58 Ru 0.00215 0.19063 -0.29461 59 Ru -0.00009 0.02855 0.01364 60 Ru 0.00266 -0.00991 0.01268 61 Ru -0.00761 -0.03735 -0.00388 62 Ru -0.00157 -0.00017 1.70921 63 Ru -0.00019 0.02600 -2.44691 64 Ru -0.00233 -0.00052 0.37868 65 Ru 0.00189 -0.17856 -0.29106 66 Ru 0.00123 -0.00315 -0.02799 67 Ru 0.00298 0.00313 0.01292 68 O -0.00816 -0.03320 0.00166 69 O -0.00842 0.02791 0.01006 70 O 0.00564 -0.00251 -0.03847 71 Ni 0.00661 0.05228 0.00441 72 Ni 0.00817 -0.06140 0.00437 73 Ni -0.00795 0.00305 0.02900 74 O 0.03207 0.00580 0.03852 75 H 0.00268 -0.01201 -0.00703 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O O ONi O NiO O O Ru Ou O O ORu O O Ru Ru O ORu O ORu O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196583 -0.003541 20.161973 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.003451 0.040482 23.326295 ( 0.0000, 0.0000, 0.0000) 9 O 3.195446 0.000230 22.718900 ( 0.0000, 0.0000, 0.0000) 10 O 1.249446 1.545123 21.403545 ( 0.0000, 0.0000, 0.0000) 11 O 5.141310 1.545335 21.403307 ( 0.0000, 0.0000, 0.0000) 12 O -0.001075 0.086125 25.803345 ( 0.0000, 0.0000, 0.0000) 13 O 4.412130 1.553305 24.658966 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196474 3.105128 20.161731 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.003278 3.053971 23.325448 ( 0.0000, 0.0000, 0.0000) 23 O 3.194582 3.102259 22.714596 ( 0.0000, 0.0000, 0.0000) 24 O 1.238937 4.649727 21.423070 ( 0.0000, 0.0000, 0.0000) 25 O 5.153918 4.648805 21.422539 ( 0.0000, 0.0000, 0.0000) 26 O -0.001983 3.018007 25.801392 ( 0.0000, 0.0000, 0.0000) 27 O 4.400176 4.662633 24.657534 ( 0.0000, 0.0000, 0.0000) 28 O 1.992010 4.663409 24.665020 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197102 6.214420 20.163425 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.006415 6.210968 23.374241 ( 0.0000, 0.0000, 0.0000) 38 O 3.196603 6.212704 22.550415 ( 0.0000, 0.0000, 0.0000) 39 O 1.239448 7.770260 21.423216 ( 0.0000, 0.0000, 0.0000) 40 O 5.153924 7.771314 21.422338 ( 0.0000, 0.0000, 0.0000) 41 O -0.122356 6.207264 25.889975 ( 0.0000, 0.0000, 0.0000) 42 O 4.401128 7.764794 24.659772 ( 0.0000, 0.0000, 0.0000) 43 O 1.993254 7.763005 24.668270 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001578 -0.008980 21.426857 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195250 1.549774 21.467480 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198545 -0.076669 24.929125 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000464 1.550752 24.690403 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001558 3.103293 21.425466 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196386 4.627106 21.438368 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197959 3.177236 24.933429 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000779 6.210321 21.494046 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196535 7.798715 21.438948 ( 0.0000, 0.0000, 0.0000) 68 O 3.210912 3.050137 26.610532 ( 0.0000, 0.0000, 0.0000) 69 O 3.209779 0.060546 26.605441 ( 0.0000, 0.0000, 0.0000) 70 O 1.984738 1.553528 24.665305 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.001070 7.812524 24.607913 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.000313 4.611699 24.604674 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.194720 6.212813 24.494780 ( 0.0000, 0.0000, 1.1000) 74 O 0.767364 6.204661 27.000883 ( 0.0000, 0.0000, 0.0000) 75 H 0.134804 6.177325 27.750473 ( 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 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:36:35 -2.58 +inf -537.614539 3 1 +3.0808 iter: 2 17:37:34 -1.26 -1.60 -657.115972 36 1 +1.4292 iter: 3 17:38:34 -1.63 -1.15 -531.443145 33 1 +1.8423 iter: 4 17:39:33 -2.13 -1.93 -529.034808 4 1 +2.1303 iter: 5 17:40:33 -2.41 -2.41 -528.786539 3 1 +2.4886 iter: 6 17:41:32 -3.22 -2.58 -528.712510 3 1 +2.4800 iter: 7 17:42:32 -3.72 -2.80 -528.706246 2 1 +2.6783 iter: 8 17:43:31 -3.63 -2.99 -528.758304 3 1 +3.1461 iter: 9 17:44:31 -3.94 -2.81 -528.675125 2 1 +2.5388 iter: 10 17:45:31 -4.06 -3.16 -528.667074 3 1 +2.1176 iter: 11 17:46:30 -4.32 -3.16 -528.681124 2 1 +1.9310 iter: 12 17:47:30 -4.80 -3.19 -528.686584 2 1 +2.0669 iter: 13 17:48:29 -4.11 -3.24 -528.712453 2 1 +2.5831 iter: 14 17:49:29 -4.49 -3.28 -528.712710 2 1 +2.5355 iter: 15 17:50:29 -4.34 -3.41 -528.723074 3 1 +2.5634 iter: 16 17:51:28 -4.41 -3.34 -528.728363 2 1 +2.5835 iter: 17 17:52:28 -4.35 -3.32 -528.743642 3 1 +2.5979 iter: 18 17:53:27 -4.99 -3.17 -528.736164 3 1 +2.5190 iter: 19 17:54:27 -5.00 -3.30 -528.744414 3 1 +2.4763 iter: 20 17:55:26 -4.70 -3.23 -528.737388 2 1 +2.7048 iter: 21 17:56:25 -4.74 -3.15 -528.738216 2 1 +2.5429 iter: 22 17:57:24 -4.88 -3.29 -528.739362 2 1 +2.4235 iter: 23 17:58:24 -5.19 -3.23 -528.741206 2 1 +2.3790 iter: 24 17:59:23 -5.39 -3.28 -528.741869 3 1 +2.3956 iter: 25 18:00:23 -5.08 -3.29 -528.748799 2 1 +2.3287 iter: 26 18:01:22 -4.27 -3.26 -528.729773 2 1 +2.7916 iter: 27 18:02:21 -4.81 -3.35 -528.732649 2 1 +2.5994 iter: 28 18:03:21 -5.64 -3.34 -528.732010 2 1 +2.6586 iter: 29 18:04:20 -5.52 -3.38 -528.733666 2 1 +2.5900 iter: 30 18:05:20 -5.97 -3.36 -528.733924 2 1 +2.5849 iter: 31 18:06:20 -5.63 -3.35 -528.736041 2 1 +2.5013 iter: 32 18:07:20 -4.82 -3.33 -528.731857 2 1 +2.8888 iter: 33 18:08:19 -5.26 -3.36 -528.734486 3 1 +2.8313 iter: 34 18:09:19 -5.52 -3.32 -528.732033 2 1 +2.9134 iter: 35 18:10:18 -5.46 -3.42 -528.731712 2 1 +2.9173 iter: 36 18:11:18 -5.55 -3.41 -528.732499 2 1 +2.9783 iter: 37 18:12:17 -5.44 -3.45 -528.730546 2 1 +2.9254 iter: 38 18:13:17 -5.66 -3.55 -528.730392 2 1 +2.9347 iter: 39 18:14:16 -5.50 -3.60 -528.729990 2 1 +2.9269 iter: 40 18:15:16 -5.78 -3.63 -528.729925 2 1 +2.9427 iter: 41 18:16:15 -6.02 -3.73 -528.729714 1 1 +2.9346 iter: 42 18:17:15 -5.87 -3.76 -528.729629 2 1 +2.9415 iter: 43 18:18:14 -5.89 -3.91 -528.729375 2 1 +2.9357 iter: 44 18:19:14 -6.02 -3.98 -528.729722 2 1 +2.9365 iter: 45 18:20:13 -6.27 -3.91 -528.729208 2 1 +2.9366 iter: 46 18:21:12 -6.57 -4.06 -528.729180 1 1 +2.9399 Converged after 46 iterations. Dipole moment: (-54.080709, -56.126798, -0.052724) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.935979) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.018574) 1 O ( 0.000000, 0.000000, 0.020221) 2 O ( 0.000000, 0.000000, 0.013325) 3 O ( 0.000000, 0.000000, 0.013208) 4 O ( 0.000000, 0.000000, -0.017130) 5 O ( 0.000000, 0.000000, -0.014399) 6 O ( 0.000000, 0.000000, 0.002207) 7 O ( 0.000000, 0.000000, 0.002319) 8 O ( 0.000000, 0.000000, 0.056127) 9 O ( 0.000000, 0.000000, 0.014812) 10 O ( 0.000000, 0.000000, 0.003521) 11 O ( 0.000000, 0.000000, 0.002982) 12 O ( 0.000000, 0.000000, -0.174678) 13 O ( 0.000000, 0.000000, -0.009989) 14 O ( 0.000000, 0.000000, 0.018496) 15 O ( 0.000000, 0.000000, 0.020075) 16 O ( 0.000000, 0.000000, 0.005994) 17 O ( 0.000000, 0.000000, 0.005924) 18 O ( 0.000000, 0.000000, -0.016706) 19 O ( 0.000000, 0.000000, -0.014309) 20 O ( 0.000000, 0.000000, -0.001581) 21 O ( 0.000000, 0.000000, -0.001561) 22 O ( 0.000000, 0.000000, 0.054188) 23 O ( 0.000000, 0.000000, 0.014620) 24 O ( 0.000000, 0.000000, -0.000325) 25 O ( 0.000000, 0.000000, -0.000532) 26 O ( 0.000000, 0.000000, -0.174052) 27 O ( 0.000000, 0.000000, 0.031021) 28 O ( 0.000000, 0.000000, 0.038519) 29 O ( 0.000000, 0.000000, 0.017370) 30 O ( 0.000000, 0.000000, 0.024900) 31 O ( 0.000000, 0.000000, 0.005924) 32 O ( 0.000000, 0.000000, 0.005848) 33 O ( 0.000000, 0.000000, -0.011497) 34 O ( 0.000000, 0.000000, -0.004996) 35 O ( 0.000000, 0.000000, -0.001634) 36 O ( 0.000000, 0.000000, -0.001603) 37 O ( 0.000000, 0.000000, 0.046284) 38 O ( 0.000000, 0.000000, 0.049332) 39 O ( 0.000000, 0.000000, -0.000278) 40 O ( 0.000000, 0.000000, -0.000426) 41 O ( 0.000000, 0.000000, 0.028568) 42 O ( 0.000000, 0.000000, 0.032398) 43 O ( 0.000000, 0.000000, 0.040014) 44 O ( 0.000000, 0.000000, 0.039402) 45 O ( 0.000000, 0.000000, 0.039200) 46 O ( 0.000000, 0.000000, 0.154646) 47 Ru ( 0.000000, 0.000000, 0.214823) 48 Ru ( 0.000000, 0.000000, -0.414625) 49 Ru ( 0.000000, 0.000000, -0.016353) 50 Ru ( 0.000000, 0.000000, -0.029447) 51 Ru ( 0.000000, 0.000000, 0.025162) 52 Ru ( 0.000000, 0.000000, -0.055220) 53 Ru ( 0.000000, 0.000000, 0.004115) 54 Ru ( 0.000000, 0.000000, -0.949697) 55 Ru ( 0.000000, 0.000000, 0.216171) 56 Ru ( 0.000000, 0.000000, 0.668778) 57 Ru ( 0.000000, 0.000000, -0.016069) 58 Ru ( 0.000000, 0.000000, -0.007977) 59 Ru ( 0.000000, 0.000000, 0.031469) 60 Ru ( 0.000000, 0.000000, -0.008073) 61 Ru ( 0.000000, 0.000000, 0.003772) 62 Ru ( 0.000000, 0.000000, -0.057387) 63 Ru ( 0.000000, 0.000000, 0.669262) 64 Ru ( 0.000000, 0.000000, -0.111303) 65 Ru ( 0.000000, 0.000000, -0.007845) 66 Ru ( 0.000000, 0.000000, -0.022255) 67 Ru ( 0.000000, 0.000000, -0.004889) 68 O ( 0.000000, 0.000000, -0.028971) 69 O ( 0.000000, 0.000000, -0.029588) 70 O ( 0.000000, 0.000000, -0.008538) 71 Ni ( 0.000000, 0.000000, 0.832998) 72 Ni ( 0.000000, 0.000000, 0.797977) 73 Ni ( 0.000000, 0.000000, 0.825631) 74 O ( 0.000000, 0.000000, -0.019578) 75 H ( 0.000000, 0.000000, 0.001470) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +402.797625 Potential: -558.696679 External: +0.000000 XC: -397.765079 Entropy (-ST): -0.375529 Local: +25.122717 -------------------------- Free energy: -528.916945 Extrapolated: -528.729180 Dipole-layer corrected work functions: 5.654560, 5.814519 eV Spin contamination: 2.957670 electrons Fermi level: -5.73454 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.88028 0.31619 -5.78672 0.24652 0 344 -5.82202 0.28397 -5.70511 0.11898 0 345 -5.80575 0.26867 -5.66751 0.06914 0 346 -5.71913 0.14118 -5.65694 0.05827 1 343 -5.86290 0.30958 -5.73579 0.16875 1 344 -5.84564 0.30073 -5.68434 0.08938 1 345 -5.80193 0.26459 -5.66444 0.06583 1 346 -5.76806 0.22053 -5.60608 0.02372 No gap Forces in eV/Ang: 0 O -0.00005 0.01710 -0.33494 1 O 0.00037 0.02722 0.40267 2 O -0.47294 -0.00027 -0.69400 3 O 0.47341 -0.00027 -0.69355 4 O 0.00068 -0.02640 0.00453 5 O -0.00526 0.06813 0.31680 6 O 0.00811 -0.00274 -0.08702 7 O -0.01048 -0.00280 -0.09009 8 O -0.00184 -0.02962 0.10612 9 O 0.00034 0.00074 0.00981 10 O 0.02626 0.00694 -0.02494 11 O -0.01554 0.00409 -0.02202 12 O 0.00052 -0.06820 -0.01425 13 O -0.02030 -0.00606 -0.00951 14 O -0.00008 -0.02396 -0.33452 15 O 0.00044 -0.02471 0.40206 16 O -0.50421 -0.01939 -0.68245 17 O 0.50488 -0.01908 -0.68212 18 O 0.00123 0.03167 0.01165 19 O -0.00547 -0.11792 0.31240 20 O -0.00845 -0.00927 -0.06205 21 O 0.00780 -0.00699 -0.06427 22 O -0.00200 0.01788 0.09498 23 O -0.00060 -0.00642 0.01054 24 O 0.01028 0.01491 -0.01321 25 O -0.00945 0.01690 -0.01198 26 O 0.00336 0.06323 0.00192 27 O -0.01585 0.01156 0.01543 28 O -0.00979 -0.00675 0.01419 29 O -0.00145 -0.00376 -0.34276 30 O 0.00017 0.00029 0.60621 31 O -0.50460 0.01947 -0.68286 32 O 0.50521 0.01921 -0.68259 33 O 0.00151 0.00158 0.01410 34 O -0.00085 -0.02119 0.67914 35 O -0.00827 0.00398 -0.06381 36 O 0.00767 0.00174 -0.06599 37 O -0.01916 -0.00273 0.00047 38 O 0.00144 0.00606 0.00763 39 O 0.00118 -0.00191 -0.01693 40 O -0.00132 0.00086 -0.01753 41 O 0.01240 -0.00574 0.07454 42 O -0.01810 -0.01667 0.01060 43 O -0.01317 -0.00008 0.00929 44 O -0.00011 -0.06721 1.51492 45 O -0.00016 0.06778 1.51461 46 O -0.00050 0.00089 1.41817 47 Ru 0.00039 -0.02528 1.71144 48 Ru -0.00118 0.00158 -2.29486 49 Ru -0.00074 -0.03079 0.32574 50 Ru 0.00479 0.00359 -0.41307 51 Ru 0.00126 -0.01886 0.00578 52 Ru 0.00129 0.00279 -0.02917 53 Ru -0.00269 0.00663 -0.01598 54 Ru 0.01191 -0.00827 -0.07878 55 Ru 0.00037 0.02474 1.71119 56 Ru -0.00009 -0.00078 -2.48182 57 Ru -0.00084 0.01499 0.31944 58 Ru 0.00166 0.18799 -0.30404 59 Ru -0.00108 0.01748 0.01454 60 Ru 0.00113 0.00531 -0.00111 61 Ru -0.00517 0.00648 -0.01250 62 Ru -0.00150 -0.00019 1.74151 63 Ru -0.00004 -0.00130 -2.48294 64 Ru -0.00196 -0.00068 0.37111 65 Ru 0.00139 -0.17609 -0.30089 66 Ru 0.00027 0.00177 -0.03377 67 Ru 0.00235 -0.00310 -0.00409 68 O -0.00415 -0.02582 -0.00053 69 O -0.00616 0.02231 0.01071 70 O -0.01501 -0.00572 -0.01371 71 Ni 0.02482 0.13165 0.01634 72 Ni 0.02532 -0.13043 0.02266 73 Ni -0.00083 0.00866 -0.01450 74 O -0.02843 0.00606 0.01878 75 H 0.01615 -0.01066 -0.02076 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O O ONi O NiO O O Ru Ou O O ORu O O Ru Ru O ORu O ORu O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196578 -0.004527 20.162171 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.003363 0.039842 23.328066 ( 0.0000, 0.0000, 0.0000) 9 O 3.195401 0.000261 22.719550 ( 0.0000, 0.0000, 0.0000) 10 O 1.249964 1.545267 21.403607 ( 0.0000, 0.0000, 0.0000) 11 O 5.140874 1.545431 21.403378 ( 0.0000, 0.0000, 0.0000) 12 O -0.001210 0.083503 25.801799 ( 0.0000, 0.0000, 0.0000) 13 O 4.412013 1.553234 24.659564 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196464 3.105963 20.162067 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.003199 3.054353 23.326956 ( 0.0000, 0.0000, 0.0000) 23 O 3.194518 3.102172 22.715127 ( 0.0000, 0.0000, 0.0000) 24 O 1.239032 4.650307 21.422849 ( 0.0000, 0.0000, 0.0000) 25 O 5.153803 4.649499 21.422362 ( 0.0000, 0.0000, 0.0000) 26 O -0.002153 3.020621 25.800109 ( 0.0000, 0.0000, 0.0000) 27 O 4.400168 4.663011 24.657623 ( 0.0000, 0.0000, 0.0000) 28 O 1.991974 4.663549 24.665050 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197040 6.214434 20.163761 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.006501 6.211122 23.374926 ( 0.0000, 0.0000, 0.0000) 38 O 3.196637 6.212881 22.550507 ( 0.0000, 0.0000, 0.0000) 39 O 1.239373 7.769761 21.422996 ( 0.0000, 0.0000, 0.0000) 40 O 5.153938 7.770754 21.422142 ( 0.0000, 0.0000, 0.0000) 41 O -0.123108 6.207286 25.890751 ( 0.0000, 0.0000, 0.0000) 42 O 4.401073 7.764232 24.659861 ( 0.0000, 0.0000, 0.0000) 43 O 1.993154 7.762677 24.668250 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001608 -0.009766 21.427223 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195222 1.549768 21.467317 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198515 -0.076605 24.928941 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000691 1.550752 24.688337 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001632 3.104050 21.425887 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196376 4.627171 21.438790 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197882 3.177363 24.933377 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000767 6.210367 21.493707 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196541 7.798643 21.439370 ( 0.0000, 0.0000, 0.0000) 68 O 3.211028 3.050374 26.610656 ( 0.0000, 0.0000, 0.0000) 69 O 3.209860 0.060382 26.605539 ( 0.0000, 0.0000, 0.0000) 70 O 1.984276 1.553458 24.665735 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.001777 7.815430 24.607805 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.001006 4.609075 24.604717 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.194920 6.212911 24.493468 ( 0.0000, 0.0000, 1.1000) 74 O 0.766869 6.204551 27.000488 ( 0.0000, 0.0000, 0.0000) 75 H 0.135006 6.177415 27.750172 ( 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 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:23:43 -3.67 +inf -528.789342 3 1 +2.6051 iter: 2 18:24:42 -3.55 -2.75 -529.249548 3 1 +3.0777 iter: 3 18:25:41 -3.76 -2.26 -528.733228 3 1 +2.7524 iter: 4 18:26:40 -4.56 -3.46 -528.733027 2 1 +2.7123 iter: 5 18:27:39 -4.83 -3.55 -528.730877 2 1 +2.7497 iter: 6 18:28:39 -5.58 -3.67 -528.732691 2 1 +2.7881 iter: 7 18:29:38 -5.54 -3.56 -528.731156 2 1 +2.7190 iter: 8 18:30:37 -5.79 -3.68 -528.731638 2 1 +2.6992 iter: 9 18:31:37 -5.81 -3.83 -528.730345 2 1 +2.7743 iter: 10 18:32:36 -5.85 -3.86 -528.730272 2 1 +2.8015 iter: 11 18:33:36 -5.94 -3.81 -528.731382 2 1 +2.8649 iter: 12 18:34:35 -6.03 -3.69 -528.730243 2 1 +2.7944 iter: 13 18:35:34 -6.33 -4.04 -528.730726 2 1 +2.7863 Converged after 13 iterations. Dipole moment: (-54.055485, -55.838536, -0.050069) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.799744) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.018652) 1 O ( 0.000000, 0.000000, 0.019003) 2 O ( 0.000000, 0.000000, 0.013560) 3 O ( 0.000000, 0.000000, 0.013446) 4 O ( 0.000000, 0.000000, -0.017219) 5 O ( 0.000000, 0.000000, -0.014152) 6 O ( 0.000000, 0.000000, 0.002145) 7 O ( 0.000000, 0.000000, 0.002242) 8 O ( 0.000000, 0.000000, 0.055329) 9 O ( 0.000000, 0.000000, 0.014640) 10 O ( 0.000000, 0.000000, 0.003454) 11 O ( 0.000000, 0.000000, 0.002929) 12 O ( 0.000000, 0.000000, -0.172674) 13 O ( 0.000000, 0.000000, -0.009595) 14 O ( 0.000000, 0.000000, 0.018582) 15 O ( 0.000000, 0.000000, 0.018851) 16 O ( 0.000000, 0.000000, 0.005290) 17 O ( 0.000000, 0.000000, 0.005220) 18 O ( 0.000000, 0.000000, -0.016785) 19 O ( 0.000000, 0.000000, -0.014073) 20 O ( 0.000000, 0.000000, -0.001617) 21 O ( 0.000000, 0.000000, -0.001611) 22 O ( 0.000000, 0.000000, 0.053407) 23 O ( 0.000000, 0.000000, 0.014433) 24 O ( 0.000000, 0.000000, -0.000276) 25 O ( 0.000000, 0.000000, -0.000454) 26 O ( 0.000000, 0.000000, -0.172116) 27 O ( 0.000000, 0.000000, 0.030812) 28 O ( 0.000000, 0.000000, 0.038086) 29 O ( 0.000000, 0.000000, 0.016543) 30 O ( 0.000000, 0.000000, 0.022598) 31 O ( 0.000000, 0.000000, 0.005218) 32 O ( 0.000000, 0.000000, 0.005143) 33 O ( 0.000000, 0.000000, -0.011303) 34 O ( 0.000000, 0.000000, -0.004995) 35 O ( 0.000000, 0.000000, -0.001669) 36 O ( 0.000000, 0.000000, -0.001653) 37 O ( 0.000000, 0.000000, 0.045574) 38 O ( 0.000000, 0.000000, 0.048318) 39 O ( 0.000000, 0.000000, -0.000221) 40 O ( 0.000000, 0.000000, -0.000340) 41 O ( 0.000000, 0.000000, 0.027844) 42 O ( 0.000000, 0.000000, 0.032105) 43 O ( 0.000000, 0.000000, 0.039515) 44 O ( 0.000000, 0.000000, 0.031715) 45 O ( 0.000000, 0.000000, 0.031509) 46 O ( 0.000000, 0.000000, 0.151575) 47 Ru ( 0.000000, 0.000000, 0.220656) 48 Ru ( 0.000000, 0.000000, -0.459352) 49 Ru ( 0.000000, 0.000000, -0.015746) 50 Ru ( 0.000000, 0.000000, -0.031841) 51 Ru ( 0.000000, 0.000000, 0.024153) 52 Ru ( 0.000000, 0.000000, -0.054696) 53 Ru ( 0.000000, 0.000000, 0.003102) 54 Ru ( 0.000000, 0.000000, -0.941603) 55 Ru ( 0.000000, 0.000000, 0.222013) 56 Ru ( 0.000000, 0.000000, 0.657435) 57 Ru ( 0.000000, 0.000000, -0.015481) 58 Ru ( 0.000000, 0.000000, -0.007255) 59 Ru ( 0.000000, 0.000000, 0.030077) 60 Ru ( 0.000000, 0.000000, -0.010618) 61 Ru ( 0.000000, 0.000000, 0.002792) 62 Ru ( 0.000000, 0.000000, -0.080289) 63 Ru ( 0.000000, 0.000000, 0.657945) 64 Ru ( 0.000000, 0.000000, -0.110898) 65 Ru ( 0.000000, 0.000000, -0.007234) 66 Ru ( 0.000000, 0.000000, -0.019061) 67 Ru ( 0.000000, 0.000000, -0.007855) 68 O ( 0.000000, 0.000000, -0.029306) 69 O ( 0.000000, 0.000000, -0.029933) 70 O ( 0.000000, 0.000000, -0.008233) 71 Ni ( 0.000000, 0.000000, 0.822795) 72 Ni ( 0.000000, 0.000000, 0.788587) 73 Ni ( 0.000000, 0.000000, 0.824534) 74 O ( 0.000000, 0.000000, -0.019283) 75 H ( 0.000000, 0.000000, 0.001449) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +403.480610 Potential: -559.394760 External: +0.000000 XC: -397.767299 Entropy (-ST): -0.375418 Local: +25.138431 -------------------------- Free energy: -528.918435 Extrapolated: -528.730726 Dipole-layer corrected work functions: 5.661688, 5.813592 eV Spin contamination: 3.014819 electrons Fermi level: -5.73764 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.88045 0.31521 -5.79313 0.25070 0 344 -5.82341 0.28251 -5.71620 0.13147 0 345 -5.80627 0.26593 -5.67110 0.06967 0 346 -5.71227 0.12526 -5.66100 0.05920 1 343 -5.86475 0.30902 -5.74715 0.18246 1 344 -5.84790 0.30024 -5.69144 0.09471 1 345 -5.80345 0.26285 -5.66930 0.06771 1 346 -5.76968 0.21832 -5.61020 0.02417 No gap Forces in eV/Ang: 0 O -0.00004 0.01958 -0.34483 1 O 0.00035 0.00589 0.42828 2 O -0.47797 -0.00029 -0.70774 3 O 0.47843 -0.00028 -0.70730 4 O 0.00063 -0.04140 0.00302 5 O -0.00541 0.06850 0.33413 6 O 0.01070 -0.00289 -0.08135 7 O -0.01302 -0.00302 -0.08444 8 O -0.00332 -0.05187 0.16299 9 O 0.00039 -0.00509 0.02995 10 O 0.06001 0.00915 -0.02083 11 O -0.04649 0.00684 -0.01725 12 O 0.00044 -0.18592 -0.07320 13 O -0.01431 -0.01175 -0.01145 14 O -0.00006 -0.02652 -0.34439 15 O 0.00041 -0.00354 0.42862 16 O -0.50729 -0.02078 -0.69290 17 O 0.50797 -0.02047 -0.69254 18 O 0.00135 0.04549 0.01407 19 O -0.00581 -0.11770 0.32741 20 O -0.00595 -0.00880 -0.06672 21 O 0.00531 -0.00662 -0.06923 22 O -0.00363 0.03136 0.14465 23 O -0.00043 -0.00134 0.02579 24 O 0.00627 0.01861 -0.01480 25 O -0.00587 0.02039 -0.01241 26 O 0.00316 0.17218 -0.05393 27 O -0.02366 0.02594 0.01227 28 O -0.03171 -0.00374 0.01157 29 O -0.00166 -0.00363 -0.35019 30 O 0.00031 0.00036 0.58190 31 O -0.50763 0.02092 -0.69333 32 O 0.50825 0.02065 -0.69302 33 O 0.00097 0.00166 0.01601 34 O -0.00098 -0.02132 0.68641 35 O -0.00549 0.00327 -0.06913 36 O 0.00488 0.00119 -0.07154 37 O -0.01481 0.00009 -0.02141 38 O 0.00233 0.01145 0.03911 39 O -0.00665 -0.00540 -0.01968 40 O 0.00445 -0.00265 -0.01903 41 O -0.00144 -0.01089 0.11932 42 O -0.02854 -0.04008 0.00770 43 O -0.03613 -0.01330 0.00571 44 O -0.00012 -0.05430 1.44397 45 O -0.00018 0.05483 1.44346 46 O -0.00053 0.00087 1.40548 47 Ru 0.00040 -0.02139 1.67769 48 Ru -0.00114 0.00188 -2.35349 49 Ru -0.00064 -0.03224 0.33132 50 Ru 0.00481 0.00380 -0.39751 51 Ru 0.00036 0.00636 -0.02659 52 Ru 0.00132 0.00175 -0.02911 53 Ru -0.00245 0.01241 -0.01156 54 Ru 0.00634 -0.00720 -0.00697 55 Ru 0.00038 0.02083 1.67747 56 Ru -0.00006 -0.02273 -2.47268 57 Ru -0.00067 0.01716 0.32455 58 Ru 0.00177 0.18648 -0.29507 59 Ru 0.00028 -0.00597 -0.01986 60 Ru 0.00197 -0.00621 -0.01406 61 Ru -0.00385 -0.00352 -0.01185 62 Ru -0.00153 -0.00020 1.70763 63 Ru -0.00002 0.02046 -2.47391 64 Ru -0.00192 -0.00084 0.37581 65 Ru 0.00147 -0.17473 -0.29187 66 Ru -0.00200 -0.00054 -0.03264 67 Ru 0.00282 0.01009 -0.01488 68 O -0.00223 -0.02189 -0.00089 69 O -0.00510 0.01720 0.00880 70 O -0.04775 -0.00963 -0.01303 71 Ni 0.01043 0.07175 0.01705 72 Ni 0.01112 -0.07511 0.01998 73 Ni -0.00091 0.00763 -0.00530 74 O -0.05277 0.00622 -0.00022 75 H 0.00040 -0.00977 -0.00534 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O O ONi O NiO O O Ru Ou O O ORu O O Ru Ru O ORu O ORu O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196593 -0.007981 20.162418 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.003010 0.037226 23.338299 ( 0.0000, 0.0000, 0.0000) 9 O 3.195320 0.000512 22.720636 ( 0.0000, 0.0000, 0.0000) 10 O 1.252628 1.546089 21.401464 ( 0.0000, 0.0000, 0.0000) 11 O 5.139167 1.545888 21.401500 ( 0.0000, 0.0000, 0.0000) 12 O -0.001523 0.075530 25.799155 ( 0.0000, 0.0000, 0.0000) 13 O 4.409995 1.552767 24.660149 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196527 3.109795 20.163320 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.002849 3.055992 23.336230 ( 0.0000, 0.0000, 0.0000) 23 O 3.194352 3.101456 22.716046 ( 0.0000, 0.0000, 0.0000) 24 O 1.240115 4.652193 21.421136 ( 0.0000, 0.0000, 0.0000) 25 O 5.152671 4.651858 21.420822 ( 0.0000, 0.0000, 0.0000) 26 O -0.002273 3.028177 25.798812 ( 0.0000, 0.0000, 0.0000) 27 O 4.399569 4.665539 24.658953 ( 0.0000, 0.0000, 0.0000) 28 O 1.991676 4.664431 24.666123 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197033 6.214621 20.164998 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.008415 6.211098 23.377760 ( 0.0000, 0.0000, 0.0000) 38 O 3.196839 6.213668 22.550112 ( 0.0000, 0.0000, 0.0000) 39 O 1.239401 7.768922 21.421063 ( 0.0000, 0.0000, 0.0000) 40 O 5.153737 7.769927 21.420207 ( 0.0000, 0.0000, 0.0000) 41 O -0.124543 6.207096 25.896021 ( 0.0000, 0.0000, 0.0000) 42 O 4.400290 7.761180 24.660778 ( 0.0000, 0.0000, 0.0000) 43 O 1.992452 7.761114 24.668853 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001585 -0.015977 21.429866 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195131 1.550025 21.465147 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198036 -0.074506 24.927506 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002860 1.550356 24.674100 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001969 3.109820 21.429308 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196463 4.627499 21.441041 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196969 3.177095 24.932361 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000634 6.210665 21.489853 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196774 7.797966 21.441488 ( 0.0000, 0.0000, 0.0000) 68 O 3.210969 3.048981 26.611000 ( 0.0000, 0.0000, 0.0000) 69 O 3.209597 0.061741 26.606365 ( 0.0000, 0.0000, 0.0000) 70 O 1.982853 1.552972 24.665498 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.006057 7.835302 24.608334 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.005299 4.590109 24.606196 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.195372 6.213774 24.488844 ( 0.0000, 0.0000, 1.1000) 74 O 0.765808 6.204637 27.000957 ( 0.0000, 0.0000, 0.0000) 75 H 0.136382 6.176837 27.748114 ( 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 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:38:05 -2.19 +inf -528.884030 4 1 +2.3537 iter: 2 18:39:04 -2.82 -2.59 -529.686224 3 1 +3.1078 iter: 3 18:40:03 -3.25 -2.10 -528.748913 3 1 +2.6403 iter: 4 18:41:02 -3.95 -2.93 -528.726956 2 1 +2.7707 iter: 5 18:42:02 -4.30 -3.15 -528.723291 3 1 +2.8291 iter: 6 18:43:01 -4.25 -3.21 -528.719812 2 1 +2.7853 iter: 7 18:44:00 -4.66 -3.24 -528.717629 2 1 +2.8791 iter: 8 18:45:00 -4.94 -3.35 -528.717136 2 1 +2.8585 iter: 9 18:45:59 -5.13 -3.41 -528.717250 2 1 +2.9065 iter: 10 18:46:58 -5.35 -3.50 -528.717226 2 1 +2.8921 iter: 11 18:47:58 -5.50 -3.53 -528.718263 2 1 +2.9307 iter: 12 18:48:57 -5.42 -3.52 -528.717363 2 1 +2.9031 iter: 13 18:49:56 -5.40 -3.59 -528.717537 2 1 +2.9341 iter: 14 18:50:55 -5.14 -3.68 -528.717001 2 1 +2.8846 iter: 15 18:51:54 -5.31 -3.75 -528.717897 2 1 +2.9145 iter: 16 18:52:53 -5.95 -3.69 -528.716894 2 1 +2.8989 iter: 17 18:53:52 -5.80 -3.85 -528.716956 2 1 +2.9255 iter: 18 18:54:51 -5.70 -3.95 -528.716963 2 1 +2.8917 iter: 19 18:55:50 -6.18 -3.97 -528.717163 2 1 +2.9118 iter: 20 18:56:49 -6.19 -3.98 -528.717779 2 1 +2.9595 iter: 21 18:57:48 -6.09 -3.95 -528.718317 2 1 +2.9911 iter: 22 18:58:47 -5.98 -3.87 -528.717211 2 1 +2.9115 iter: 23 18:59:47 -5.64 -4.00 -528.718396 2 1 +3.0053 iter: 24 19:00:46 -6.09 -3.89 -528.718348 2 1 +3.0032 iter: 25 19:01:45 -6.18 -3.93 -528.718241 2 1 +2.9908 iter: 26 19:02:45 -5.96 -3.78 -528.718083 2 1 +3.0005 iter: 27 19:03:44 -6.38 -3.98 -528.718017 2 1 +2.9999 iter: 28 19:04:43 -6.33 -4.00 -528.718126 2 1 +3.0050 iter: 29 19:05:43 -6.62 -3.96 -528.717837 2 1 +2.9908 iter: 30 19:06:42 -6.76 -4.03 -528.717885 2 1 +2.9944 Converged after 30 iterations. Dipole moment: (-54.124071, -54.795052, -0.060289) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.999997) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.018917) 1 O ( 0.000000, 0.000000, 0.020688) 2 O ( 0.000000, 0.000000, 0.016001) 3 O ( 0.000000, 0.000000, 0.015907) 4 O ( 0.000000, 0.000000, -0.017169) 5 O ( 0.000000, 0.000000, -0.013597) 6 O ( 0.000000, 0.000000, 0.002191) 7 O ( 0.000000, 0.000000, 0.002258) 8 O ( 0.000000, 0.000000, 0.053934) 9 O ( 0.000000, 0.000000, 0.014531) 10 O ( 0.000000, 0.000000, 0.003266) 11 O ( 0.000000, 0.000000, 0.002968) 12 O ( 0.000000, 0.000000, -0.167458) 13 O ( 0.000000, 0.000000, -0.008006) 14 O ( 0.000000, 0.000000, 0.018891) 15 O ( 0.000000, 0.000000, 0.020541) 16 O ( 0.000000, 0.000000, 0.005465) 17 O ( 0.000000, 0.000000, 0.005396) 18 O ( 0.000000, 0.000000, -0.016719) 19 O ( 0.000000, 0.000000, -0.013569) 20 O ( 0.000000, 0.000000, -0.001610) 21 O ( 0.000000, 0.000000, -0.001683) 22 O ( 0.000000, 0.000000, 0.051881) 23 O ( 0.000000, 0.000000, 0.014330) 24 O ( 0.000000, 0.000000, -0.000089) 25 O ( 0.000000, 0.000000, 0.000029) 26 O ( 0.000000, 0.000000, -0.167527) 27 O ( 0.000000, 0.000000, 0.031332) 28 O ( 0.000000, 0.000000, 0.038736) 29 O ( 0.000000, 0.000000, 0.014514) 30 O ( 0.000000, 0.000000, 0.026026) 31 O ( 0.000000, 0.000000, 0.005387) 32 O ( 0.000000, 0.000000, 0.005307) 33 O ( 0.000000, 0.000000, -0.011209) 34 O ( 0.000000, 0.000000, -0.005233) 35 O ( 0.000000, 0.000000, -0.001655) 36 O ( 0.000000, 0.000000, -0.001715) 37 O ( 0.000000, 0.000000, 0.044862) 38 O ( 0.000000, 0.000000, 0.048036) 39 O ( 0.000000, 0.000000, -0.000052) 40 O ( 0.000000, 0.000000, 0.000131) 41 O ( 0.000000, 0.000000, 0.022223) 42 O ( 0.000000, 0.000000, 0.032373) 43 O ( 0.000000, 0.000000, 0.040021) 44 O ( 0.000000, 0.000000, 0.045128) 45 O ( 0.000000, 0.000000, 0.044864) 46 O ( 0.000000, 0.000000, 0.155644) 47 Ru ( 0.000000, 0.000000, 0.249194) 48 Ru ( 0.000000, 0.000000, -0.399437) 49 Ru ( 0.000000, 0.000000, -0.017919) 50 Ru ( 0.000000, 0.000000, -0.037467) 51 Ru ( 0.000000, 0.000000, 0.021041) 52 Ru ( 0.000000, 0.000000, -0.038410) 53 Ru ( 0.000000, 0.000000, 0.003464) 54 Ru ( 0.000000, 0.000000, -0.915235) 55 Ru ( 0.000000, 0.000000, 0.250738) 56 Ru ( 0.000000, 0.000000, 0.684550) 57 Ru ( 0.000000, 0.000000, -0.017900) 58 Ru ( 0.000000, 0.000000, -0.008522) 59 Ru ( 0.000000, 0.000000, 0.026523) 60 Ru ( 0.000000, 0.000000, -0.013394) 61 Ru ( 0.000000, 0.000000, 0.003327) 62 Ru ( 0.000000, 0.000000, -0.108238) 63 Ru ( 0.000000, 0.000000, 0.685264) 64 Ru ( 0.000000, 0.000000, -0.110944) 65 Ru ( 0.000000, 0.000000, -0.008914) 66 Ru ( 0.000000, 0.000000, -0.006990) 67 Ru ( 0.000000, 0.000000, -0.011812) 68 O ( 0.000000, 0.000000, -0.029124) 69 O ( 0.000000, 0.000000, -0.029930) 70 O ( 0.000000, 0.000000, -0.007105) 71 Ni ( 0.000000, 0.000000, 0.790832) 72 Ni ( 0.000000, 0.000000, 0.760849) 73 Ni ( 0.000000, 0.000000, 0.833075) 74 O ( 0.000000, 0.000000, -0.020912) 75 H ( 0.000000, 0.000000, 0.001376) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +401.781714 Potential: -557.893149 External: +0.000000 XC: -397.561855 Entropy (-ST): -0.373672 Local: +25.142241 -------------------------- Free energy: -528.904721 Extrapolated: -528.717885 Dipole-layer corrected work functions: 5.656503, 5.839416 eV Spin contamination: 2.921630 electrons Fermi level: -5.74796 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.89278 0.31589 -5.80106 0.24769 0 344 -5.83305 0.28192 -5.71092 0.10761 0 345 -5.80432 0.25177 -5.68110 0.06932 0 346 -5.73546 0.14595 -5.66947 0.05742 1 343 -5.87273 0.30794 -5.74168 0.15622 1 344 -5.86129 0.30202 -5.69783 0.08947 1 345 -5.82065 0.27019 -5.67798 0.06596 1 346 -5.78328 0.22320 -5.61881 0.02341 No gap Forces in eV/Ang: 0 O -0.00016 0.02461 -0.33850 1 O 0.00038 0.02451 0.40499 2 O -0.45661 -0.00033 -0.69772 3 O 0.45677 -0.00031 -0.69733 4 O 0.00117 0.01564 -0.00262 5 O -0.00448 0.05878 0.34436 6 O 0.00330 -0.00203 -0.08001 7 O -0.00550 -0.00222 -0.08322 8 O 0.00656 0.00760 -0.09227 9 O -0.00098 -0.01236 -0.00232 10 O -0.02347 -0.00569 0.02065 11 O 0.02055 -0.00331 0.02499 12 O 0.00309 0.01537 -0.05537 13 O 0.05106 -0.00226 -0.03919 14 O -0.00006 -0.03181 -0.33821 15 O 0.00040 -0.02195 0.40628 16 O -0.51224 -0.01913 -0.68905 17 O 0.51284 -0.01884 -0.68879 18 O 0.00163 -0.02064 -0.01899 19 O -0.00649 -0.10531 0.33949 20 O -0.00538 -0.00733 -0.06648 21 O 0.00480 -0.00493 -0.06875 22 O 0.00801 -0.01652 -0.08674 23 O -0.00145 0.01175 0.00889 24 O -0.02555 0.00810 0.01876 25 O 0.02998 -0.00238 0.01640 26 O 0.00707 -0.03016 -0.06588 27 O 0.00194 -0.07971 0.01063 28 O -0.02368 -0.06054 0.01282 29 O -0.00193 -0.00342 -0.35201 30 O 0.00038 0.00031 0.61971 31 O -0.51261 0.01930 -0.68948 32 O 0.51317 0.01905 -0.68924 33 O 0.00286 -0.00149 -0.00938 34 O -0.00107 -0.02075 0.66263 35 O -0.00466 0.00147 -0.06932 36 O 0.00397 -0.00078 -0.07156 37 O 0.01209 0.00389 -0.09452 38 O -0.00348 -0.00411 0.02949 39 O -0.00681 -0.01398 0.01178 40 O 0.01622 -0.00647 0.01051 41 O 0.01774 -0.00178 -0.03307 42 O 0.00095 0.08138 0.01588 43 O -0.01677 0.07069 0.01211 44 O -0.00006 -0.07494 1.47660 45 O -0.00012 0.07587 1.47638 46 O -0.00044 0.00059 1.38289 47 Ru 0.00033 -0.01981 1.69236 48 Ru -0.00089 0.00103 -2.30289 49 Ru -0.00084 -0.04280 0.33035 50 Ru 0.00445 0.00586 -0.37708 51 Ru 0.00130 0.24248 -0.05573 52 Ru 0.01307 -0.00960 0.01346 53 Ru 0.01176 -0.08133 0.09275 54 Ru -0.07347 0.01172 0.41772 55 Ru 0.00033 0.01913 1.69231 56 Ru -0.00009 0.02513 -2.50133 57 Ru -0.00061 0.02858 0.32861 58 Ru 0.00253 0.17624 -0.28881 59 Ru 0.00728 -0.19286 -0.07206 60 Ru -0.00232 0.00892 -0.05641 61 Ru 0.02582 0.04273 0.06355 62 Ru -0.00155 -0.00005 1.72310 63 Ru -0.00009 -0.02686 -2.50254 64 Ru -0.00200 -0.00045 0.39138 65 Ru 0.00208 -0.16619 -0.28750 66 Ru -0.00390 -0.00379 0.11248 67 Ru -0.00476 0.03327 -0.06146 68 O -0.00939 -0.02007 -0.06820 69 O -0.01216 0.00513 -0.08757 70 O -0.02186 -0.00007 -0.02240 71 Ni -0.07383 -0.34076 0.05617 72 Ni -0.07252 0.32499 0.04407 73 Ni -0.01598 -0.00358 0.04476 74 O 0.07551 0.00651 -0.05830 75 H -0.08112 -0.01638 0.13383 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O O ONi O NiO O O Ru Ou O O ORu O O Ru Ru O ORu O ORu O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196599 -0.005712 20.162156 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.003267 0.038612 23.332597 ( 0.0000, 0.0000, 0.0000) 9 O 3.195398 0.000216 22.719952 ( 0.0000, 0.0000, 0.0000) 10 O 1.251354 1.545586 21.402582 ( 0.0000, 0.0000, 0.0000) 11 O 5.139956 1.545622 21.402512 ( 0.0000, 0.0000, 0.0000) 12 O -0.001231 0.079654 25.800528 ( 0.0000, 0.0000, 0.0000) 13 O 4.411368 1.552939 24.659126 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196517 3.107410 20.162427 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.003100 3.055067 23.331067 ( 0.0000, 0.0000, 0.0000) 23 O 3.194482 3.101992 22.715522 ( 0.0000, 0.0000, 0.0000) 24 O 1.239355 4.650937 21.422217 ( 0.0000, 0.0000, 0.0000) 25 O 5.153496 4.650221 21.421791 ( 0.0000, 0.0000, 0.0000) 26 O -0.002031 3.024072 25.799386 ( 0.0000, 0.0000, 0.0000) 27 O 4.399651 4.663755 24.658271 ( 0.0000, 0.0000, 0.0000) 28 O 1.991374 4.663505 24.665634 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197098 6.214511 20.164175 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.007307 6.211040 23.374915 ( 0.0000, 0.0000, 0.0000) 38 O 3.196711 6.213205 22.550947 ( 0.0000, 0.0000, 0.0000) 39 O 1.239309 7.769614 21.422191 ( 0.0000, 0.0000, 0.0000) 40 O 5.153982 7.770712 21.421327 ( 0.0000, 0.0000, 0.0000) 41 O -0.123181 6.207053 25.893698 ( 0.0000, 0.0000, 0.0000) 42 O 4.400446 7.763222 24.660317 ( 0.0000, 0.0000, 0.0000) 43 O 1.992412 7.762395 24.668608 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001572 -0.010643 21.427414 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195269 1.549857 21.466309 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198360 -0.075978 24.928743 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001169 1.550568 24.685792 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001680 3.104976 21.426355 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196432 4.627187 21.438987 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197629 3.177272 24.933123 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000768 6.210434 21.492491 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196644 7.798703 21.439494 ( 0.0000, 0.0000, 0.0000) 68 O 3.210874 3.049357 26.610419 ( 0.0000, 0.0000, 0.0000) 69 O 3.209602 0.061222 26.605530 ( 0.0000, 0.0000, 0.0000) 70 O 1.983290 1.553192 24.665138 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.002791 7.820687 24.608514 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.002048 4.603880 24.605682 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.194896 6.213257 24.492629 ( 0.0000, 0.0000, 1.1000) 74 O 0.766424 6.204755 27.000599 ( 0.0000, 0.0000, 0.0000) 75 H 0.135021 6.176954 27.750114 ( 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 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:09:12 -2.44 +inf -529.009919 3 1 +2.4867 iter: 2 19:10:11 -2.74 -2.38 -531.574683 2 1 +3.0665 iter: 3 19:11:10 -3.06 -1.84 -528.744304 3 1 +2.8589 iter: 4 19:12:09 -3.91 -3.03 -528.738468 3 1 +2.9351 iter: 5 19:13:07 -4.30 -3.14 -528.736644 2 1 +3.0562 iter: 6 19:14:07 -4.33 -3.25 -528.733034 2 1 +3.1090 iter: 7 19:15:06 -4.66 -3.41 -528.735721 2 1 +3.2364 iter: 8 19:16:05 -5.11 -3.42 -528.732451 2 1 +3.0681 iter: 9 19:17:04 -5.17 -3.40 -528.730567 2 1 +3.0522 iter: 10 19:18:03 -5.55 -3.55 -528.732987 2 1 +3.1665 iter: 11 19:19:03 -5.60 -3.59 -528.730289 2 1 +3.0298 iter: 12 19:20:02 -5.27 -3.58 -528.730054 2 1 +2.9050 iter: 13 19:21:01 -5.58 -3.48 -528.730276 2 1 +3.0115 iter: 14 19:22:01 -5.71 -3.62 -528.730777 2 1 +3.0424 iter: 15 19:23:00 -5.66 -3.64 -528.731556 2 1 +3.0885 iter: 16 19:23:59 -6.03 -3.67 -528.730333 2 1 +3.0061 iter: 17 19:24:59 -5.61 -3.64 -528.732781 2 1 +3.0166 iter: 18 19:25:58 -5.67 -3.41 -528.730905 2 1 +3.0592 iter: 19 19:26:57 -5.93 -3.77 -528.731443 2 1 +3.0918 iter: 20 19:27:57 -6.36 -3.77 -528.730731 2 1 +3.0516 iter: 21 19:28:56 -5.55 -3.76 -528.729215 2 1 +2.9718 iter: 22 19:29:55 -5.38 -3.64 -528.731808 1 1 +3.1191 iter: 23 19:30:54 -6.07 -3.79 -528.730885 2 1 +3.0763 iter: 24 19:31:53 -5.93 -3.79 -528.731207 2 1 +3.0979 iter: 25 19:32:53 -5.02 -3.73 -528.731635 2 1 +3.0275 iter: 26 19:33:52 -5.78 -3.68 -528.731560 2 1 +3.0331 iter: 27 19:34:51 -5.95 -3.66 -528.732463 2 1 +3.0539 iter: 28 19:35:50 -6.22 -3.63 -528.731446 2 1 +3.0441 iter: 29 19:36:49 -6.53 -3.73 -528.731383 2 1 +3.0530 iter: 30 19:37:48 -5.82 -3.76 -528.731179 2 1 +3.0540 iter: 31 19:38:48 -5.56 -3.92 -528.731255 2 1 +3.0612 iter: 32 19:39:47 -5.97 -3.97 -528.731073 2 1 +3.0365 iter: 33 19:40:46 -5.92 -3.76 -528.731089 2 1 +3.0649 iter: 34 19:41:45 -6.34 -4.16 -528.731165 2 1 +3.0773 Converged after 34 iterations. Dipole moment: (-54.077997, -55.489181, -0.054020) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.064849) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.019184) 1 O ( 0.000000, 0.000000, 0.021269) 2 O ( 0.000000, 0.000000, 0.015391) 3 O ( 0.000000, 0.000000, 0.015285) 4 O ( 0.000000, 0.000000, -0.016871) 5 O ( 0.000000, 0.000000, -0.013867) 6 O ( 0.000000, 0.000000, 0.002168) 7 O ( 0.000000, 0.000000, 0.002261) 8 O ( 0.000000, 0.000000, 0.055481) 9 O ( 0.000000, 0.000000, 0.014984) 10 O ( 0.000000, 0.000000, 0.003433) 11 O ( 0.000000, 0.000000, 0.003006) 12 O ( 0.000000, 0.000000, -0.171279) 13 O ( 0.000000, 0.000000, -0.009402) 14 O ( 0.000000, 0.000000, 0.019126) 15 O ( 0.000000, 0.000000, 0.021125) 16 O ( 0.000000, 0.000000, 0.005283) 17 O ( 0.000000, 0.000000, 0.005219) 18 O ( 0.000000, 0.000000, -0.016419) 19 O ( 0.000000, 0.000000, -0.013810) 20 O ( 0.000000, 0.000000, -0.001601) 21 O ( 0.000000, 0.000000, -0.001616) 22 O ( 0.000000, 0.000000, 0.053390) 23 O ( 0.000000, 0.000000, 0.014803) 24 O ( 0.000000, 0.000000, -0.000068) 25 O ( 0.000000, 0.000000, -0.000157) 26 O ( 0.000000, 0.000000, -0.170962) 27 O ( 0.000000, 0.000000, 0.031508) 28 O ( 0.000000, 0.000000, 0.038946) 29 O ( 0.000000, 0.000000, 0.015128) 30 O ( 0.000000, 0.000000, 0.026776) 31 O ( 0.000000, 0.000000, 0.005209) 32 O ( 0.000000, 0.000000, 0.005138) 33 O ( 0.000000, 0.000000, -0.011456) 34 O ( 0.000000, 0.000000, -0.005312) 35 O ( 0.000000, 0.000000, -0.001648) 36 O ( 0.000000, 0.000000, -0.001652) 37 O ( 0.000000, 0.000000, 0.045629) 38 O ( 0.000000, 0.000000, 0.049629) 39 O ( 0.000000, 0.000000, -0.000027) 40 O ( 0.000000, 0.000000, -0.000064) 41 O ( 0.000000, 0.000000, 0.026060) 42 O ( 0.000000, 0.000000, 0.032752) 43 O ( 0.000000, 0.000000, 0.040361) 44 O ( 0.000000, 0.000000, 0.049750) 45 O ( 0.000000, 0.000000, 0.049492) 46 O ( 0.000000, 0.000000, 0.156234) 47 Ru ( 0.000000, 0.000000, 0.240911) 48 Ru ( 0.000000, 0.000000, -0.369321) 49 Ru ( 0.000000, 0.000000, -0.019084) 50 Ru ( 0.000000, 0.000000, -0.035932) 51 Ru ( 0.000000, 0.000000, 0.024691) 52 Ru ( 0.000000, 0.000000, -0.042741) 53 Ru ( 0.000000, 0.000000, 0.004488) 54 Ru ( 0.000000, 0.000000, -0.940107) 55 Ru ( 0.000000, 0.000000, 0.242394) 56 Ru ( 0.000000, 0.000000, 0.683284) 57 Ru ( 0.000000, 0.000000, -0.018899) 58 Ru ( 0.000000, 0.000000, -0.006855) 59 Ru ( 0.000000, 0.000000, 0.030852) 60 Ru ( 0.000000, 0.000000, -0.009046) 61 Ru ( 0.000000, 0.000000, 0.004194) 62 Ru ( 0.000000, 0.000000, -0.103495) 63 Ru ( 0.000000, 0.000000, 0.684097) 64 Ru ( 0.000000, 0.000000, -0.111630) 65 Ru ( 0.000000, 0.000000, -0.006888) 66 Ru ( 0.000000, 0.000000, -0.012836) 67 Ru ( 0.000000, 0.000000, -0.006623) 68 O ( 0.000000, 0.000000, -0.028741) 69 O ( 0.000000, 0.000000, -0.029414) 70 O ( 0.000000, 0.000000, -0.008216) 71 Ni ( 0.000000, 0.000000, 0.817457) 72 Ni ( 0.000000, 0.000000, 0.784279) 73 Ni ( 0.000000, 0.000000, 0.829526) 74 O ( 0.000000, 0.000000, -0.020152) 75 H ( 0.000000, 0.000000, 0.001446) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +402.250318 Potential: -558.222796 External: +0.000000 XC: -397.694551 Entropy (-ST): -0.373714 Local: +25.122722 -------------------------- Free energy: -528.918021 Extrapolated: -528.731165 Dipole-layer corrected work functions: 5.655589, 5.819482 eV Spin contamination: 2.920804 electrons Fermi level: -5.73754 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.88456 0.31661 -5.78771 0.24391 0 344 -5.82460 0.28361 -5.69636 0.10168 0 345 -5.80549 0.26520 -5.67038 0.06900 0 346 -5.73012 0.15432 -5.65878 0.05716 1 343 -5.86411 0.30877 -5.72709 0.14932 1 344 -5.85029 0.30170 -5.68679 0.08867 1 345 -5.80843 0.26834 -5.66578 0.06410 1 346 -5.77293 0.22331 -5.60832 0.02338 No gap Forces in eV/Ang: 0 O -0.00005 0.01995 -0.33868 1 O 0.00040 0.01761 0.39511 2 O -0.45067 -0.00030 -0.69941 3 O 0.45107 -0.00029 -0.69901 4 O 0.00084 0.00904 -0.00660 5 O -0.00518 0.06763 0.32874 6 O 0.00652 -0.00263 -0.08322 7 O -0.00880 -0.00272 -0.08615 8 O 0.00285 -0.01048 -0.02410 9 O 0.00036 -0.00145 -0.01127 10 O -0.00193 -0.00083 -0.01524 11 O 0.00339 -0.00005 -0.01163 12 O 0.00302 -0.01183 -0.01340 13 O 0.01220 -0.00249 -0.01429 14 O -0.00005 -0.02689 -0.33819 15 O 0.00044 -0.01495 0.39505 16 O -0.51517 -0.01808 -0.68980 17 O 0.51582 -0.01778 -0.68949 18 O 0.00116 -0.00590 -0.00987 19 O -0.00584 -0.11601 0.32438 20 O -0.00675 -0.00733 -0.06652 21 O 0.00613 -0.00505 -0.06874 22 O 0.00138 -0.00074 -0.02854 23 O -0.00007 0.00108 -0.00726 24 O -0.00457 -0.00152 -0.00746 25 O 0.00607 -0.00462 -0.00658 26 O 0.00570 -0.00016 -0.01150 27 O -0.00293 -0.01670 0.01391 28 O -0.00317 -0.01614 0.01527 29 O -0.00170 -0.00351 -0.34955 30 O 0.00026 0.00015 0.61240 31 O -0.51560 0.01822 -0.69021 32 O 0.51620 0.01797 -0.68994 33 O 0.00242 0.00018 -0.00560 34 O -0.00102 -0.02108 0.67350 35 O -0.00633 0.00178 -0.06848 36 O 0.00571 -0.00042 -0.07074 37 O -0.01009 -0.00169 -0.02059 38 O 0.00075 0.00116 0.00170 39 O -0.00008 0.00233 -0.01251 40 O 0.00341 0.00666 -0.01201 41 O -0.01373 -0.00208 -0.00723 42 O -0.00441 0.01906 0.01479 43 O -0.00053 0.02206 0.01302 44 O -0.00006 -0.09534 1.50260 45 O -0.00012 0.09609 1.50240 46 O -0.00047 0.00073 1.38871 47 Ru 0.00037 -0.02204 1.69536 48 Ru -0.00114 0.00128 -2.28827 49 Ru -0.00079 -0.03980 0.32376 50 Ru 0.00465 0.00463 -0.40355 51 Ru 0.00170 0.01076 -0.00096 52 Ru 0.00325 0.00131 -0.01161 53 Ru -0.01162 -0.01916 -0.01349 54 Ru -0.00434 -0.00630 0.01988 55 Ru 0.00035 0.02140 1.69514 56 Ru -0.00013 0.02247 -2.51325 57 Ru -0.00078 0.02501 0.31799 58 Ru 0.00184 0.18211 -0.29374 59 Ru 0.00188 -0.00358 -0.00017 60 Ru 0.00078 0.01529 -0.00170 61 Ru -0.01001 0.01880 -0.01544 62 Ru -0.00151 -0.00010 1.72430 63 Ru -0.00009 -0.02432 -2.51453 64 Ru -0.00181 -0.00046 0.38091 65 Ru 0.00150 -0.17113 -0.29025 66 Ru -0.00153 0.00385 -0.00697 67 Ru 0.00105 -0.00545 -0.00278 68 O -0.00547 -0.02227 -0.01021 69 O -0.00753 0.01606 -0.00533 70 O 0.00426 -0.00162 -0.00828 71 Ni -0.00984 -0.01254 0.02767 72 Ni -0.00858 0.00383 0.02880 73 Ni -0.01048 0.00242 0.01274 74 O 0.00469 0.00245 0.04902 75 H 0.00158 -0.01076 0.02274 Writing to Ni-ABC2-OOH1-re-re-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 1.545 1.545 0.0% | Symmetrize density: 0.000 0.000 0.0% | Forces: 150.226 150.226 0.6% | Hamiltonian: 5.978 0.003 0.0% | Atomic: 0.648 0.005 0.0% | XC Correction: 0.643 0.643 0.0% | Calculate atomic Hamiltonians: 0.074 0.074 0.0% | Communicate: 2.195 2.195 0.0% | Hartree integrate/restrict: 0.049 0.049 0.0% | Initialize Hamiltonian: 0.001 0.001 0.0% | Poisson: 1.179 0.530 0.0% | Communicate bwd 0: 0.118 0.118 0.0% | Communicate bwd 1: 0.116 0.116 0.0% | Communicate fwd 0: 0.096 0.096 0.0% | Communicate fwd 1: 0.126 0.126 0.0% | fft: 0.085 0.085 0.0% | fft2: 0.108 0.108 0.0% | XC 3D grid: 1.825 1.825 0.0% | vbar: 0.005 0.005 0.0% | LCAO initialization: 11.647 0.767 0.0% | LCAO eigensolver: 2.508 0.003 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 1.775 1.775 0.0% | Orbital Layouts: 0.723 0.723 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.005 0.005 0.0% | LCAO to grid: 7.221 7.221 0.0% | Set positions (LCAO WFS): 1.152 0.904 0.0% | Basic WFS set positions: 0.002 0.002 0.0% | Basis functions set positions: 0.000 0.000 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.119 0.119 0.0% | mktci: 0.126 0.126 0.0% | Redistribute: 0.006 0.006 0.0% | SCF-cycle: 24410.645 887.762 3.5% || Davidson: 23113.131 4387.016 17.5% |------| Apply hamiltonian: 617.517 617.517 2.5% || Subspace diag: 3329.782 0.164 0.0% | calc_h_matrix: 1338.137 890.496 3.6% || Apply hamiltonian: 447.641 447.641 1.8% || diagonalize: 194.218 194.218 0.8% | rotate_psi: 1797.262 1797.262 7.2% |--| calc. matrices: 9744.590 6606.386 26.4% |----------| Apply hamiltonian: 3138.205 3138.205 12.5% |----| diagonalize: 1459.318 1459.318 5.8% |-| rotate_psi: 3574.909 3574.909 14.3% |-----| Density: 59.813 0.010 0.0% | Atomic density matrices: 7.617 7.617 0.0% | Mix: 3.515 3.515 0.0% | Multipole moments: 0.235 0.235 0.0% | Pseudo density: 48.438 48.428 0.2% | Symmetrize density: 0.009 0.009 0.0% | Hamiltonian: 300.351 0.154 0.0% | Atomic: 32.607 0.273 0.0% | XC Correction: 32.334 32.334 0.1% | Calculate atomic Hamiltonians: 3.743 3.743 0.0% | Communicate: 110.889 110.889 0.4% | Hartree integrate/restrict: 2.318 2.318 0.0% | Poisson: 59.097 26.649 0.1% | Communicate bwd 0: 6.019 6.019 0.0% | Communicate bwd 1: 5.740 5.740 0.0% | Communicate fwd 0: 4.792 4.792 0.0% | Communicate fwd 1: 6.331 6.331 0.0% | fft: 4.284 4.284 0.0% | fft2: 5.282 5.282 0.0% | XC 3D grid: 91.288 91.288 0.4% | vbar: 0.255 0.255 0.0% | Orthonormalize: 49.588 0.005 0.0% | calc_s_matrix: 7.811 7.811 0.0% | inverse-cholesky: 24.717 24.717 0.1% | projections: 0.001 0.001 0.0% | rotate_psi_s: 17.053 17.053 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 476.269 476.269 1.9% || ------------------------------------------------------------------- Total: 25056.317 100.0% Memory usage: 735.05 MiB Date: Thu Oct 6 19:42:06 2022