___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node490.cluster Date: Thu Oct 20 03:08:09 2022 Arch: x86_64 Pid: 6940 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: -2896476.037185 Spin-polarized calculation. Magnetic moment: 2.200000 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: 99.55 MiB Calculator: 437.74 MiB Density: 13.30 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: 420.80 MiB Arrays psit_nG: 293.20 MiB Eigensolver: 125.45 MiB Projections: 1.04 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: 75 Number of atomic orbitals: 511 Number of bands in calculation: 417 Bands to converge: occupied states only Number of valence electrons: 685 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 417 bands from LCAO basis set O HRu O O O O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 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 3.198981 0.000776 20.167540 ( 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 0.002203 -0.026108 23.352753 ( 0.0000, 0.0000, 0.0000) 9 O 3.204996 -0.008148 22.724686 ( 0.0000, 0.0000, 0.0000) 10 O 1.252243 1.548071 21.411788 ( 0.0000, 0.0000, 0.0000) 11 O 5.145913 1.550490 21.413855 ( 0.0000, 0.0000, 0.0000) 12 O 0.013582 -0.028226 25.703546 ( 0.0000, 0.0000, 0.0000) 13 O 4.437481 1.568047 24.685607 ( 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 3.197903 3.111324 20.163354 ( 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 0.006903 3.001549 23.366125 ( 0.0000, 0.0000, 0.0000) 23 O 3.204739 3.104601 22.769518 ( 0.0000, 0.0000, 0.0000) 24 O 1.237912 4.656736 21.437477 ( 0.0000, 0.0000, 0.0000) 25 O 5.159435 4.656269 21.440259 ( 0.0000, 0.0000, 0.0000) 26 O -0.042161 3.050612 25.983390 ( 0.0000, 0.0000, 0.0000) 27 O 4.422853 4.714094 24.709252 ( 0.0000, 0.0000, 0.0000) 28 O 1.997054 4.725259 24.707744 ( 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 3.198019 6.212898 20.173227 ( 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 0.004871 6.300007 23.357311 ( 0.0000, 0.0000, 0.0000) 38 O 3.199729 6.214984 22.557979 ( 0.0000, 0.0000, 0.0000) 39 O 1.240884 7.786203 21.398837 ( 0.0000, 0.0000, 0.0000) 40 O 5.155756 7.785659 21.397601 ( 0.0000, 0.0000, 0.0000) 41 O 0.015572 6.352748 25.966794 ( 0.0000, 0.0000, 0.0000) 42 O 4.414997 7.747691 24.703221 ( 0.0000, 0.0000, 0.0000) 43 O 2.007450 7.748138 24.699044 ( 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 -0.000116 0.007689 21.410593 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198150 1.557623 21.477873 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208214 -0.013639 24.923195 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.011719 1.524101 24.620104 ( 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 0.000845 3.103575 21.441022 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198302 4.627234 21.454466 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.219267 3.224368 24.903589 ( 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 0.000771 6.229131 21.433384 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198111 7.799173 21.445356 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.012793 7.670981 24.748466 ( 0.0000, 0.0000, 0.0000) 69 O 3.157835 3.032042 26.587042 ( 0.0000, 0.0000, 0.0000) 70 O 3.206443 0.032684 26.612006 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.211242 6.225383 24.534360 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.017269 4.673793 24.700165 ( 0.0000, 0.0000, 1.1000) 73 O 1.981362 1.551218 24.669266 ( 0.0000, 0.0000, 0.0000) 74 H 0.693174 3.031334 26.622895 ( 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 03:09:24 +0.75 +inf -659.200524 3 1 +0.1299 iter: 2 03:10:18 -0.28 -1.00 -653.844661 4 1 +0.0500 iter: 3 03:11:12 -0.63 -1.00 -669.816707 4 1 +0.0904 iter: 4 03:12:06 -0.68 -0.99 -605.579626 38 1 +0.3724 iter: 5 03:13:01 -0.53 -1.12 -638.782527 37 1 +0.0031 iter: 6 03:13:55 -1.08 -1.07 -561.932179 39 1 +0.0291 iter: 7 03:14:49 -1.13 -1.20 -550.585177 37 1 +0.0321 iter: 8 03:15:43 -1.41 -1.28 -553.062729 37 1 +0.0180 iter: 9 03:16:37 -1.63 -1.26 -542.575221 4 1 +0.0170 iter: 10 03:17:31 -1.79 -1.33 -535.895052 4 1 +0.0068 iter: 11 03:18:25 -1.77 -1.39 -532.377837 4 1 +0.0128 iter: 12 03:19:19 -1.96 -1.44 -536.381836 3 1 +0.0119 iter: 13 03:20:13 -1.77 -1.42 -528.662862 4 1 +0.0196 iter: 14 03:21:07 -1.71 -1.54 -527.645498 3 1 +0.0281 iter: 15 03:22:01 -2.03 -1.58 -527.439158 3 1 +0.0306 iter: 16 03:22:55 -2.36 -1.61 -528.139870 3 1 +0.0093 iter: 17 03:23:49 -2.77 -1.61 -527.230440 3 1 +0.0457 iter: 18 03:24:43 -2.73 -1.65 -527.256524 3 1 +0.0492 iter: 19 03:25:37 -2.32 -1.70 -527.580493 4 1 +0.1531 iter: 20 03:26:31 -2.38 -1.81 -528.885119 4 1 +0.0074 iter: 21 03:27:25 -2.72 -1.78 -527.883260 4 1 +0.0701 iter: 22 03:28:19 -2.68 -1.90 -528.119444 3 1 +0.0286 iter: 23 03:29:13 -2.61 -2.01 -528.040798 4 1 +0.0758 iter: 24 03:30:07 -2.75 -2.08 -528.388108 3 1 +0.0246 iter: 25 03:31:01 -2.93 -2.02 -527.997434 4 1 +0.0943 iter: 26 03:31:55 -3.04 -2.04 -527.851732 3 1 +0.0695 iter: 27 03:32:50 -2.96 -2.07 -527.719524 3 1 +0.1341 iter: 28 03:33:44 -3.06 -2.06 -527.655958 3 1 +0.0696 iter: 29 03:34:38 -3.41 -2.08 -527.605670 3 1 +0.0863 iter: 30 03:35:32 -3.44 -2.07 -527.507942 3 1 +0.1192 iter: 31 03:36:26 -3.30 -2.10 -527.427966 3 1 +0.1661 iter: 32 03:37:20 -3.45 -2.12 -527.392006 3 1 +0.0787 iter: 33 03:38:14 -3.59 -2.13 -527.409384 3 1 +0.0474 iter: 34 03:39:08 -3.51 -2.11 -527.295811 3 1 +0.1001 iter: 35 03:40:02 -3.48 -2.18 -527.257120 3 1 +0.1166 iter: 36 03:40:56 -3.34 -2.21 -527.229302 4 1 +0.1352 iter: 37 03:41:50 -3.32 -2.27 -527.241097 3 1 +0.1696 iter: 38 03:42:44 -3.61 -2.25 -527.209255 3 1 +0.1901 iter: 39 03:43:38 -3.49 -2.33 -527.204233 3 1 +0.2720 iter: 40 03:44:32 -3.31 -2.38 -527.228453 4 1 +0.0490 iter: 41 03:45:26 -3.57 -2.43 -527.240861 3 1 +0.0194 iter: 42 03:46:20 -3.87 -2.43 -527.323925 3 1 +0.0856 iter: 43 03:47:14 -3.54 -2.39 -527.297643 3 1 +0.0628 iter: 44 03:48:08 -4.29 -2.46 -527.276529 3 1 +0.0962 iter: 45 03:49:02 -3.80 -2.49 -527.275492 3 1 +0.1002 iter: 46 03:49:56 -3.22 -2.51 -527.213336 4 1 +0.0977 iter: 47 03:50:50 -3.23 -2.69 -527.184725 3 1 +0.1200 iter: 48 03:51:44 -3.52 -2.87 -527.185396 3 1 +0.1508 iter: 49 03:52:38 -3.72 -2.83 -527.173444 3 1 +0.0277 iter: 50 03:53:32 -4.64 -3.10 -527.170010 3 1 +0.0242 iter: 51 03:54:26 -4.49 -3.15 -527.174877 3 1 +0.0249 iter: 52 03:55:20 -4.42 -3.12 -527.167067 3 1 +0.0196 iter: 53 03:56:14 -4.93 -3.31 -527.166677 3 1 +0.0091 iter: 54 03:57:08 -4.93 -3.34 -527.164831 3 1 +0.0058 iter: 55 03:58:02 -5.62 -3.36 -527.167309 3 1 +0.0097 iter: 56 03:58:56 -5.49 -3.35 -527.165488 3 1 -0.0073 iter: 57 03:59:50 -5.09 -3.42 -527.165429 3 1 +0.0134 iter: 58 04:00:44 -5.53 -3.44 -527.165259 2 1 -0.0338 iter: 59 04:01:38 -5.31 -3.46 -527.173785 3 1 -0.0220 iter: 60 04:02:32 -5.04 -3.21 -527.164917 3 1 -0.0808 iter: 61 04:03:26 -5.65 -3.58 -527.165540 3 1 -0.0424 iter: 62 04:04:20 -5.73 -3.73 -527.165390 3 1 -0.1519 iter: 63 04:05:14 -5.67 -3.76 -527.165915 3 1 -0.1253 iter: 64 04:06:08 -5.75 -3.91 -527.166838 2 1 -0.2796 iter: 65 04:07:02 -5.76 -3.91 -527.167276 3 1 -0.2178 iter: 66 04:07:56 -5.60 -3.94 -527.168964 2 1 -0.4490 iter: 67 04:08:50 -5.45 -3.91 -527.169284 2 1 -0.2461 iter: 68 04:09:44 -5.44 -3.97 -527.171638 1 1 -0.5761 iter: 69 04:10:38 -5.24 -3.93 -527.176157 2 1 -0.2334 iter: 70 04:11:31 -5.06 -3.87 -527.177354 2 1 -0.7703 iter: 71 04:12:25 -4.90 -3.85 -527.190068 2 1 -0.4199 iter: 72 04:13:20 -4.69 -3.69 -527.191144 3 1 -1.2149 iter: 73 04:14:14 -4.62 -3.68 -527.205740 2 1 -0.9560 iter: 74 04:15:08 -4.50 -3.54 -527.223153 2 1 -1.8384 iter: 75 04:16:02 -4.46 -3.44 -527.234158 3 1 -1.4858 iter: 76 04:16:55 -4.33 -3.36 -527.258726 3 1 -2.1651 iter: 77 04:17:49 -4.20 -3.31 -527.314929 3 1 -2.1273 iter: 78 04:18:44 -3.96 -2.84 -527.311190 3 1 -2.1983 iter: 79 04:19:38 -3.65 -3.06 -527.355087 3 1 -1.8651 iter: 80 04:20:31 -4.53 -2.97 -527.340032 3 1 -1.9189 iter: 81 04:21:25 -4.04 -2.92 -527.368451 3 1 -1.6958 iter: 82 04:22:20 -4.21 -2.94 -527.409716 2 1 -1.4339 iter: 83 04:23:14 -3.87 -2.97 -527.327163 2 1 -2.6731 iter: 84 04:24:07 -4.27 -3.02 -527.329532 3 1 -2.3102 iter: 85 04:25:01 -4.57 -2.96 -527.328455 3 1 -2.5822 iter: 86 04:25:55 -4.81 -3.09 -527.327494 2 1 -2.6403 iter: 87 04:26:49 -4.66 -3.21 -527.327271 2 1 -2.6737 iter: 88 04:27:43 -4.51 -3.29 -527.328315 3 1 -2.7064 iter: 89 04:28:37 -5.11 -3.26 -527.330504 2 1 -2.6912 iter: 90 04:29:31 -4.93 -3.26 -527.325893 2 1 -2.7343 iter: 91 04:30:25 -4.92 -3.41 -527.334468 2 1 -2.8217 iter: 92 04:31:19 -5.35 -3.42 -527.333281 3 1 -2.7946 iter: 93 04:32:13 -5.00 -3.50 -527.340209 2 1 -2.8178 iter: 94 04:33:07 -5.00 -3.41 -527.339184 2 1 -2.9631 iter: 95 04:34:01 -4.77 -3.55 -527.353614 2 1 -2.9295 iter: 96 04:34:55 -4.38 -3.53 -527.376199 2 1 -3.0492 iter: 97 04:35:49 -4.41 -3.46 -527.346450 2 1 -2.8856 iter: 98 04:36:43 -4.55 -3.46 -527.335845 2 1 -2.8424 iter: 99 04:37:37 -5.38 -3.43 -527.347108 2 1 -2.9510 iter: 100 04:38:31 -5.96 -3.58 -527.346165 2 1 -2.9228 iter: 101 04:39:25 -5.04 -3.59 -527.358256 3 1 -2.9405 iter: 102 04:40:19 -3.62 -3.53 -527.308753 2 1 -2.8876 iter: 103 04:41:13 -4.36 -3.50 -527.343275 3 1 -3.2117 iter: 104 04:42:07 -4.02 -3.54 -527.302622 3 1 -2.7506 iter: 105 04:43:01 -4.01 -3.52 -527.308212 2 1 -2.6090 iter: 106 04:43:55 -4.70 -3.54 -527.319077 2 1 -2.9604 iter: 107 04:44:49 -4.27 -3.54 -527.313936 3 1 -2.4114 iter: 108 04:45:43 -4.28 -3.65 -527.327975 2 1 -2.4009 iter: 109 04:46:37 -4.34 -3.63 -527.303215 3 1 -2.3208 iter: 110 04:47:31 -5.07 -3.59 -527.305718 2 1 -2.1557 iter: 111 04:48:25 -5.88 -3.65 -527.306554 2 1 -2.1677 iter: 112 04:49:19 -5.30 -3.67 -527.312582 2 1 -1.9931 iter: 113 04:50:13 -4.73 -3.72 -527.300253 2 1 -2.4249 iter: 114 04:51:07 -5.41 -3.70 -527.303723 2 1 -2.4330 iter: 115 04:52:01 -5.86 -3.61 -527.303196 2 1 -2.3866 iter: 116 04:52:55 -5.57 -3.71 -527.305188 2 1 -2.5825 iter: 117 04:53:49 -5.16 -3.72 -527.306376 2 1 -2.2491 iter: 118 04:54:43 -5.16 -3.74 -527.308872 2 1 -2.2395 iter: 119 04:55:37 -5.34 -3.74 -527.307545 2 1 -2.1085 iter: 120 04:56:31 -5.26 -3.69 -527.310718 2 1 -2.0079 iter: 121 04:57:25 -4.81 -3.74 -527.309407 2 1 -1.9966 iter: 122 04:58:19 -4.48 -3.74 -527.320079 2 1 -1.7753 iter: 123 04:59:13 -4.89 -3.76 -527.340381 3 1 -1.4929 iter: 124 05:00:07 -4.56 -3.54 -527.324653 3 1 -1.8417 iter: 125 05:01:01 -4.65 -3.57 -527.332673 2 1 -1.6389 iter: 126 05:01:55 -5.10 -3.66 -527.321555 2 1 -1.9559 iter: 127 05:02:49 -5.11 -3.59 -527.331127 2 1 -1.7389 iter: 128 05:03:43 -5.50 -3.65 -527.331135 2 1 -1.7881 iter: 129 05:04:37 -5.08 -3.64 -527.338702 2 1 -1.6703 iter: 130 05:05:31 -4.73 -3.66 -527.323422 2 1 -1.9715 iter: 131 05:06:25 -4.66 -3.56 -527.338097 2 1 -1.7134 iter: 132 05:07:19 -5.15 -3.63 -527.339618 2 1 -1.7196 iter: 133 05:08:13 -5.08 -3.59 -527.346894 2 1 -1.5384 iter: 134 05:09:07 -5.26 -3.66 -527.345264 3 1 -1.6062 iter: 135 05:10:01 -5.06 -3.63 -527.356969 2 1 -1.4362 iter: 136 05:10:55 -5.79 -3.60 -527.357984 2 1 -1.4129 iter: 137 05:11:49 -4.69 -3.59 -527.365725 3 1 -1.5545 iter: 138 05:12:43 -4.65 -3.48 -527.371189 2 1 -1.4615 iter: 139 05:13:37 -4.46 -3.43 -527.388369 2 1 -1.1669 iter: 140 05:14:31 -5.13 -3.29 -527.387142 2 1 -1.1734 iter: 141 05:15:25 -4.38 -3.22 -527.412985 3 1 -0.8674 iter: 142 05:16:19 -4.42 -3.28 -527.409908 3 1 -0.9253 iter: 143 05:17:13 -4.23 -3.26 -527.461893 3 1 -0.4711 iter: 144 05:18:07 -4.01 -3.22 -527.430617 3 1 -0.7816 iter: 145 05:19:01 -4.07 -3.00 -527.532393 3 1 -0.2781 iter: 146 05:19:55 -4.46 -3.16 -527.499848 2 1 -0.5050 iter: 147 05:20:49 -4.27 -3.05 -527.570496 3 1 -0.3295 iter: 148 05:21:43 -3.63 -3.10 -527.673842 3 1 -0.0652 iter: 149 05:22:37 -4.24 -3.01 -527.717046 2 1 +0.0340 iter: 150 05:23:31 -4.13 -2.75 -527.671312 3 1 -0.0260 iter: 151 05:24:25 -4.20 -3.06 -527.667953 2 1 +0.0333 iter: 152 05:25:19 -4.12 -3.06 -527.659851 3 1 +0.0184 iter: 153 05:26:13 -4.23 -3.11 -527.658662 3 1 +0.0677 iter: 154 05:27:07 -4.30 -3.05 -527.655466 3 1 +0.0306 iter: 155 05:28:01 -4.53 -3.06 -527.650913 2 1 +0.0245 iter: 156 05:28:55 -4.53 -3.14 -527.654266 2 1 -0.0172 iter: 157 05:29:49 -4.64 -3.10 -527.651817 2 1 -0.0200 iter: 158 05:30:43 -5.12 -3.23 -527.652081 2 1 -0.0383 iter: 159 05:31:37 -4.97 -3.20 -527.649936 2 1 -0.0408 iter: 160 05:32:31 -5.00 -3.32 -527.650242 2 1 -0.0638 iter: 161 05:33:25 -5.23 -3.28 -527.649343 2 1 -0.0466 iter: 162 05:34:19 -5.32 -3.36 -527.649351 2 1 -0.0720 iter: 163 05:35:13 -5.14 -3.35 -527.649032 2 1 -0.0632 iter: 164 05:36:07 -5.20 -3.40 -527.649235 2 1 -0.0747 iter: 165 05:37:01 -5.26 -3.42 -527.649882 2 1 -0.0583 iter: 166 05:37:55 -5.45 -3.38 -527.649302 2 1 -0.0678 iter: 167 05:38:49 -5.59 -3.44 -527.649527 2 1 -0.0578 iter: 168 05:39:43 -5.40 -3.45 -527.649214 2 1 -0.0591 iter: 169 05:40:37 -5.61 -3.49 -527.649386 2 1 -0.0479 iter: 170 05:41:31 -5.74 -3.49 -527.649007 2 1 -0.0577 iter: 171 05:42:25 -5.79 -3.53 -527.648843 2 1 -0.0476 iter: 172 05:43:19 -5.84 -3.56 -527.648615 2 1 -0.0460 iter: 173 05:44:13 -5.83 -3.61 -527.648530 2 1 -0.0350 iter: 174 05:45:07 -5.99 -3.65 -527.648326 2 1 -0.0395 iter: 175 05:46:01 -6.08 -3.70 -527.648292 2 1 -0.0272 iter: 176 05:46:55 -5.90 -3.76 -527.648168 2 1 -0.0258 iter: 177 05:47:49 -5.91 -3.86 -527.648327 2 1 -0.0143 iter: 178 05:48:43 -5.99 -3.87 -527.648315 2 1 -0.0191 iter: 179 05:49:37 -6.12 -3.85 -527.648469 2 1 -0.0071 iter: 180 05:50:31 -6.10 -3.88 -527.648528 2 1 -0.0060 iter: 181 05:51:25 -6.18 -3.86 -527.648690 2 1 +0.0038 iter: 182 05:52:19 -6.39 -3.84 -527.648675 2 1 +0.0022 iter: 183 05:53:13 -6.61 -3.84 -527.648750 2 1 +0.0091 iter: 184 05:54:07 -6.44 -3.85 -527.648721 2 1 +0.0085 iter: 185 05:55:01 -6.49 -3.86 -527.648765 2 1 +0.0134 iter: 186 05:55:55 -6.66 -3.87 -527.648732 2 1 +0.0127 iter: 187 05:56:49 -6.92 -3.88 -527.648733 2 1 +0.0160 iter: 188 05:57:43 -6.71 -3.89 -527.648638 2 1 +0.0141 iter: 189 05:58:37 -6.47 -3.93 -527.648591 2 1 +0.0151 iter: 190 05:59:31 -6.63 -3.97 -527.648514 2 1 +0.0118 iter: 191 06:00:25 -6.86 -3.99 -527.648498 2 1 +0.0136 iter: 192 06:01:19 -6.83 -4.03 -527.648416 2 1 +0.0102 Converged after 192 iterations. Dipole moment: (-61.830116, -45.757884, -0.217535) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.013338) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010193) 1 O ( 0.000000, 0.000000, -0.024524) 2 O ( 0.000000, 0.000000, 0.025321) 3 O ( 0.000000, 0.000000, 0.025181) 4 O ( 0.000000, 0.000000, -0.012142) 5 O ( 0.000000, 0.000000, -0.014606) 6 O ( 0.000000, 0.000000, 0.002500) 7 O ( 0.000000, 0.000000, 0.002622) 8 O ( 0.000000, 0.000000, 0.043347) 9 O ( 0.000000, 0.000000, 0.006850) 10 O ( 0.000000, 0.000000, -0.001267) 11 O ( 0.000000, 0.000000, -0.000867) 12 O ( 0.000000, 0.000000, 0.011036) 13 O ( 0.000000, 0.000000, 0.008928) 14 O ( 0.000000, 0.000000, 0.019266) 15 O ( 0.000000, 0.000000, -0.022842) 16 O ( 0.000000, 0.000000, 0.026431) 17 O ( 0.000000, 0.000000, 0.026267) 18 O ( 0.000000, 0.000000, -0.018523) 19 O ( 0.000000, 0.000000, -0.007016) 20 O ( 0.000000, 0.000000, 0.001712) 21 O ( 0.000000, 0.000000, 0.001374) 22 O ( 0.000000, 0.000000, 0.061112) 23 O ( 0.000000, 0.000000, -0.007273) 24 O ( 0.000000, 0.000000, 0.002325) 25 O ( 0.000000, 0.000000, 0.002307) 26 O ( 0.000000, 0.000000, 0.060335) 27 O ( 0.000000, 0.000000, 0.026236) 28 O ( 0.000000, 0.000000, 0.028622) 29 O ( 0.000000, 0.000000, 0.018338) 30 O ( 0.000000, 0.000000, -0.023576) 31 O ( 0.000000, 0.000000, 0.022905) 32 O ( 0.000000, 0.000000, 0.022935) 33 O ( 0.000000, 0.000000, -0.008155) 34 O ( 0.000000, 0.000000, -0.004782) 35 O ( 0.000000, 0.000000, 0.000633) 36 O ( 0.000000, 0.000000, 0.000831) 37 O ( 0.000000, 0.000000, 0.051219) 38 O ( 0.000000, 0.000000, 0.038020) 39 O ( 0.000000, 0.000000, 0.004029) 40 O ( 0.000000, 0.000000, 0.002248) 41 O ( 0.000000, 0.000000, -0.174502) 42 O ( 0.000000, 0.000000, 0.017437) 43 O ( 0.000000, 0.000000, 0.018357) 44 O ( 0.000000, 0.000000, -0.168584) 45 O ( 0.000000, 0.000000, -0.171749) 46 O ( 0.000000, 0.000000, -0.158915) 47 Ru ( 0.000000, 0.000000, 0.301628) 48 Ru ( 0.000000, 0.000000, -0.697327) 49 Ru ( 0.000000, 0.000000, 0.075118) 50 Ru ( 0.000000, 0.000000, -0.004052) 51 Ru ( 0.000000, 0.000000, 0.062800) 52 Ru ( 0.000000, 0.000000, -0.173586) 53 Ru ( 0.000000, 0.000000, -0.064975) 54 Ru ( 0.000000, 0.000000, 0.510529) 55 Ru ( 0.000000, 0.000000, 0.396048) 56 Ru ( 0.000000, 0.000000, -0.661755) 57 Ru ( 0.000000, 0.000000, 0.086385) 58 Ru ( 0.000000, 0.000000, -0.060307) 59 Ru ( 0.000000, 0.000000, -0.089704) 60 Ru ( 0.000000, 0.000000, -0.112527) 61 Ru ( 0.000000, 0.000000, -0.020769) 62 Ru ( 0.000000, 0.000000, 0.360230) 63 Ru ( 0.000000, 0.000000, -0.637307) 64 Ru ( 0.000000, 0.000000, 0.094812) 65 Ru ( 0.000000, 0.000000, -0.080378) 66 Ru ( 0.000000, 0.000000, 0.135018) 67 Ru ( 0.000000, 0.000000, -0.081598) 68 Ru ( 0.000000, 0.000000, -0.660188) 69 O ( 0.000000, 0.000000, -0.041491) 70 O ( 0.000000, 0.000000, -0.065552) 71 Ni ( 0.000000, 0.000000, 0.699601) 72 Ni ( 0.000000, 0.000000, 1.220663) 73 O ( 0.000000, 0.000000, 0.009816) 74 H ( 0.000000, 0.000000, 0.000732) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +396.505710 Potential: -555.753252 External: +0.000000 XC: -392.345208 Entropy (-ST): -0.327711 Local: +24.108190 -------------------------- Free energy: -527.812271 Extrapolated: -527.648416 Dipole-layer corrected work functions: 5.627942, 6.287923 eV Spin contamination: 4.959300 electrons Fermi level: -5.95793 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.01100 0.24765 -6.08300 0.30808 0 341 -5.98670 0.21333 -6.00174 0.23535 0 342 -5.93806 0.13397 -5.98509 0.21085 0 343 -5.91723 0.10234 -5.95862 0.16781 1 340 -6.07321 0.30311 -6.07298 0.30298 1 341 -6.02186 0.26074 -6.04115 0.28027 1 342 -5.97966 0.20232 -5.91382 0.09758 1 343 -5.89258 0.07100 -5.86897 0.04813 No gap Forces in eV/Ang: 0 O -0.00025 0.00186 -0.28853 1 O -0.00158 -0.01305 0.40730 2 O -0.47098 0.00376 -0.67779 3 O 0.47312 0.00498 -0.67835 4 O 0.00188 0.02254 -0.01723 5 O 0.00007 0.05272 0.17804 6 O 0.01069 -0.00149 -0.08003 7 O -0.01148 -0.00189 -0.07823 8 O 0.00114 -0.02681 0.02389 9 O -0.00261 -0.01595 0.02920 10 O -0.02562 0.01195 0.00120 11 O 0.03188 0.00359 -0.00468 12 O 0.00431 0.04090 0.08717 13 O -0.02239 -0.02829 0.00501 14 O 0.00090 -0.01269 -0.33645 15 O 0.00083 0.00053 0.37649 16 O -0.45174 -0.00775 -0.67812 17 O 0.45151 -0.00882 -0.67764 18 O 0.00290 -0.01236 0.01244 19 O -0.00036 -0.08827 0.44241 20 O -0.01702 0.00416 -0.08290 21 O 0.01515 0.00493 -0.08419 22 O 0.01001 -0.03099 -0.04214 23 O 0.00529 -0.00093 -0.00005 24 O -0.01787 0.00267 0.01006 25 O 0.02095 0.00752 0.00551 26 O -0.03394 0.00401 -0.03194 27 O 0.04109 0.06284 0.00042 28 O -0.03343 0.05361 -0.00019 29 O 0.00030 -0.01803 -0.34366 30 O -0.00138 0.01311 0.39329 31 O -0.46962 0.00488 -0.66940 32 O 0.46952 0.00520 -0.66990 33 O 0.00156 -0.00149 -0.02226 34 O 0.00170 -0.05865 0.50242 35 O -0.04580 -0.00514 -0.05459 36 O 0.04605 -0.00236 -0.05128 37 O 0.00289 -0.03405 -0.13058 38 O 0.00536 0.01036 -0.01422 39 O -0.01016 0.00106 -0.00946 40 O 0.01154 -0.00059 -0.00335 41 O -0.00042 0.02321 -0.06040 42 O 0.03549 -0.01779 0.04341 43 O -0.04152 -0.01575 0.04184 44 O 0.00049 0.01279 1.62928 45 O 0.00022 -0.00317 1.61182 46 O -0.00027 -0.01136 1.64590 47 Ru 0.00023 0.00370 1.62924 48 Ru -0.00285 -0.00090 -2.52842 49 Ru 0.00499 0.02606 0.37676 50 Ru 0.00279 0.03971 -0.32125 51 Ru 0.00972 0.03278 -0.05078 52 Ru -0.00439 0.04063 -0.02523 53 Ru 0.00421 0.07447 -0.09641 54 Ru 0.02277 -0.00148 -0.00054 55 Ru -0.00139 -0.01593 1.62913 56 Ru 0.00020 0.02697 -2.51232 57 Ru -0.00018 0.01395 0.38381 58 Ru -0.00120 0.03642 -0.31179 59 Ru 0.00911 -0.00189 0.01287 60 Ru -0.01043 -0.04085 0.01550 61 Ru -0.05506 -0.12042 -0.00616 62 Ru 0.00038 0.01482 1.63867 63 Ru 0.00108 -0.02481 -2.51572 64 Ru 0.00358 -0.04713 0.44439 65 Ru -0.00362 -0.02072 -0.34293 66 Ru 0.00119 -0.00409 0.00883 67 Ru 0.00211 0.00059 0.03722 68 Ru -0.00422 0.00083 0.03094 69 O -0.01531 0.00183 0.00502 70 O 0.00971 0.00953 0.05005 71 Ni -0.00581 0.00175 -0.00898 72 Ni 0.01562 -0.00749 0.09577 73 O 0.01013 0.01998 0.02390 74 H 0.03561 -0.00259 0.02243 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HRu O O O O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 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 3.199008 0.001098 20.167294 ( 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 0.002219 -0.026491 23.353095 ( 0.0000, 0.0000, 0.0000) 9 O 3.204958 -0.008376 22.725103 ( 0.0000, 0.0000, 0.0000) 10 O 1.251877 1.548241 21.411805 ( 0.0000, 0.0000, 0.0000) 11 O 5.146369 1.550542 21.413789 ( 0.0000, 0.0000, 0.0000) 12 O 0.013643 -0.027642 25.704791 ( 0.0000, 0.0000, 0.0000) 13 O 4.437161 1.567643 24.685678 ( 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 3.197945 3.111147 20.163532 ( 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 0.007046 3.001107 23.365523 ( 0.0000, 0.0000, 0.0000) 23 O 3.204814 3.104588 22.769517 ( 0.0000, 0.0000, 0.0000) 24 O 1.237657 4.656774 21.437620 ( 0.0000, 0.0000, 0.0000) 25 O 5.159735 4.656377 21.440337 ( 0.0000, 0.0000, 0.0000) 26 O -0.042646 3.050669 25.982934 ( 0.0000, 0.0000, 0.0000) 27 O 4.423440 4.714992 24.709258 ( 0.0000, 0.0000, 0.0000) 28 O 1.996576 4.726025 24.707741 ( 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 3.198041 6.212877 20.172909 ( 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 0.004912 6.299521 23.355445 ( 0.0000, 0.0000, 0.0000) 38 O 3.199806 6.215132 22.557775 ( 0.0000, 0.0000, 0.0000) 39 O 1.240739 7.786218 21.398702 ( 0.0000, 0.0000, 0.0000) 40 O 5.155921 7.785651 21.397554 ( 0.0000, 0.0000, 0.0000) 41 O 0.015566 6.353080 25.965931 ( 0.0000, 0.0000, 0.0000) 42 O 4.415504 7.747437 24.703841 ( 0.0000, 0.0000, 0.0000) 43 O 2.006857 7.747913 24.699642 ( 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 0.000023 0.008157 21.409867 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198087 1.558203 21.477513 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208274 -0.012575 24.921818 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012044 1.524080 24.620096 ( 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 0.000976 3.103548 21.441206 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198153 4.626651 21.454688 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.218481 3.222647 24.903501 ( 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 0.000788 6.229073 21.433510 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198141 7.799182 21.445888 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.012732 7.670993 24.748908 ( 0.0000, 0.0000, 0.0000) 69 O 3.157617 3.032068 26.587114 ( 0.0000, 0.0000, 0.0000) 70 O 3.206582 0.032821 26.612721 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.211159 6.225408 24.534231 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.017492 4.673686 24.701534 ( 0.0000, 0.0000, 1.1000) 73 O 1.981506 1.551503 24.669607 ( 0.0000, 0.0000, 0.0000) 74 H 0.693682 3.031297 26.623216 ( 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 06:03:47 -3.82 +inf -527.719641 3 1 +0.1378 iter: 2 06:04:41 -3.54 -2.71 -528.085490 3 1 +0.1075 iter: 3 06:05:36 -3.78 -2.31 -527.650570 3 1 +0.0443 iter: 4 06:06:30 -4.55 -3.64 -527.649975 2 1 +0.0308 iter: 5 06:07:24 -5.04 -3.79 -527.649844 2 1 +0.0141 iter: 6 06:08:18 -5.14 -3.90 -527.649861 2 1 +0.0199 iter: 7 06:09:12 -6.02 -3.86 -527.649537 2 1 +0.0097 iter: 8 06:10:06 -5.99 -3.98 -527.649529 2 1 +0.0126 iter: 9 06:11:01 -6.06 -4.13 -527.649554 2 1 +0.0106 Converged after 9 iterations. Dipole moment: (-61.837932, -45.883922, -0.218645) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.013247) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010095) 1 O ( 0.000000, 0.000000, -0.024426) 2 O ( 0.000000, 0.000000, 0.025291) 3 O ( 0.000000, 0.000000, 0.025155) 4 O ( 0.000000, 0.000000, -0.012053) 5 O ( 0.000000, 0.000000, -0.014547) 6 O ( 0.000000, 0.000000, 0.002464) 7 O ( 0.000000, 0.000000, 0.002579) 8 O ( 0.000000, 0.000000, 0.043334) 9 O ( 0.000000, 0.000000, 0.007493) 10 O ( 0.000000, 0.000000, -0.001103) 11 O ( 0.000000, 0.000000, -0.000723) 12 O ( 0.000000, 0.000000, 0.010961) 13 O ( 0.000000, 0.000000, 0.009088) 14 O ( 0.000000, 0.000000, 0.019214) 15 O ( 0.000000, 0.000000, -0.022777) 16 O ( 0.000000, 0.000000, 0.026428) 17 O ( 0.000000, 0.000000, 0.026261) 18 O ( 0.000000, 0.000000, -0.018513) 19 O ( 0.000000, 0.000000, -0.006985) 20 O ( 0.000000, 0.000000, 0.001691) 21 O ( 0.000000, 0.000000, 0.001358) 22 O ( 0.000000, 0.000000, 0.060835) 23 O ( 0.000000, 0.000000, -0.006945) 24 O ( 0.000000, 0.000000, 0.002290) 25 O ( 0.000000, 0.000000, 0.002260) 26 O ( 0.000000, 0.000000, 0.059485) 27 O ( 0.000000, 0.000000, 0.026399) 28 O ( 0.000000, 0.000000, 0.028655) 29 O ( 0.000000, 0.000000, 0.018155) 30 O ( 0.000000, 0.000000, -0.023513) 31 O ( 0.000000, 0.000000, 0.022745) 32 O ( 0.000000, 0.000000, 0.022774) 33 O ( 0.000000, 0.000000, -0.008182) 34 O ( 0.000000, 0.000000, -0.004791) 35 O ( 0.000000, 0.000000, 0.000605) 36 O ( 0.000000, 0.000000, 0.000800) 37 O ( 0.000000, 0.000000, 0.051234) 38 O ( 0.000000, 0.000000, 0.038172) 39 O ( 0.000000, 0.000000, 0.004008) 40 O ( 0.000000, 0.000000, 0.002254) 41 O ( 0.000000, 0.000000, -0.173963) 42 O ( 0.000000, 0.000000, 0.017617) 43 O ( 0.000000, 0.000000, 0.018490) 44 O ( 0.000000, 0.000000, -0.168518) 45 O ( 0.000000, 0.000000, -0.171907) 46 O ( 0.000000, 0.000000, -0.158967) 47 Ru ( 0.000000, 0.000000, 0.299990) 48 Ru ( 0.000000, 0.000000, -0.696251) 49 Ru ( 0.000000, 0.000000, 0.073854) 50 Ru ( 0.000000, 0.000000, -0.004789) 51 Ru ( 0.000000, 0.000000, 0.065400) 52 Ru ( 0.000000, 0.000000, -0.169263) 53 Ru ( 0.000000, 0.000000, -0.066953) 54 Ru ( 0.000000, 0.000000, 0.508647) 55 Ru ( 0.000000, 0.000000, 0.398309) 56 Ru ( 0.000000, 0.000000, -0.662330) 57 Ru ( 0.000000, 0.000000, 0.085417) 58 Ru ( 0.000000, 0.000000, -0.060392) 59 Ru ( 0.000000, 0.000000, -0.090139) 60 Ru ( 0.000000, 0.000000, -0.112278) 61 Ru ( 0.000000, 0.000000, -0.020647) 62 Ru ( 0.000000, 0.000000, 0.359123) 63 Ru ( 0.000000, 0.000000, -0.635772) 64 Ru ( 0.000000, 0.000000, 0.094531) 65 Ru ( 0.000000, 0.000000, -0.080473) 66 Ru ( 0.000000, 0.000000, 0.132462) 67 Ru ( 0.000000, 0.000000, -0.079797) 68 Ru ( 0.000000, 0.000000, -0.654336) 69 O ( 0.000000, 0.000000, -0.041569) 70 O ( 0.000000, 0.000000, -0.067230) 71 Ni ( 0.000000, 0.000000, 0.693529) 72 Ni ( 0.000000, 0.000000, 1.221957) 73 O ( 0.000000, 0.000000, 0.010002) 74 H ( 0.000000, 0.000000, 0.000725) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +396.496797 Potential: -555.836475 External: +0.000000 XC: -392.266788 Entropy (-ST): -0.327829 Local: +24.120826 -------------------------- Free energy: -527.813468 Extrapolated: -527.649554 Dipole-layer corrected work functions: 5.627394, 6.290744 eV Spin contamination: 4.947337 electrons Fermi level: -5.95907 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.01273 0.24840 -6.08395 0.30799 0 341 -5.98692 0.21192 -6.00213 0.23430 0 342 -5.93820 0.13239 -5.98649 0.21126 0 343 -5.92015 0.10489 -5.95994 0.16812 1 340 -6.07489 0.30341 -6.07418 0.30302 1 341 -6.02316 0.26093 -6.04313 0.28102 1 342 -5.98051 0.20187 -5.91446 0.09689 1 343 -5.89428 0.07163 -5.87010 0.04813 No gap Forces in eV/Ang: 0 O -0.00026 0.00115 -0.29624 1 O -0.00159 -0.00619 0.39984 2 O -0.48435 0.00371 -0.67311 3 O 0.48652 0.00499 -0.67390 4 O 0.00187 0.03369 -0.02837 5 O -0.00099 0.05639 0.19122 6 O 0.01104 -0.00055 -0.08349 7 O -0.01165 -0.00153 -0.08174 8 O 0.00235 -0.01902 0.05361 9 O -0.00425 -0.04533 0.07506 10 O -0.02895 0.01520 0.00502 11 O 0.04005 0.00440 -0.00219 12 O 0.00932 0.04756 0.10276 13 O -0.06416 -0.03649 -0.00040 14 O 0.00137 -0.00873 -0.34141 15 O 0.00069 -0.00729 0.37188 16 O -0.45799 -0.00456 -0.67373 17 O 0.45777 -0.00573 -0.67334 18 O 0.00374 -0.02136 0.03129 19 O -0.00005 -0.08442 0.44062 20 O -0.01568 0.00361 -0.08224 21 O 0.01389 0.00467 -0.08384 22 O 0.00888 -0.01220 -0.04972 23 O 0.00948 0.00843 -0.01420 24 O -0.00978 0.00582 0.00990 25 O 0.01762 0.01444 0.00420 26 O -0.00270 0.03204 -0.03752 27 O 0.04129 0.11240 0.00354 28 O -0.03698 0.08919 -0.00083 29 O 0.00063 -0.02052 -0.34569 30 O -0.00111 0.01393 0.39540 31 O -0.47624 0.00172 -0.66238 32 O 0.47620 0.00229 -0.66292 33 O 0.00194 0.00253 -0.04208 34 O 0.00249 -0.06479 0.49610 35 O -0.04598 -0.00529 -0.05615 36 O 0.04617 -0.00213 -0.05284 37 O -0.00322 -0.11033 -0.16080 38 O 0.00587 0.02429 -0.00267 39 O 0.00389 -0.00716 -0.00731 40 O -0.00213 -0.01205 -0.00044 41 O -0.00244 0.04236 -0.10784 42 O 0.03657 -0.04886 0.05296 43 O -0.04919 -0.05335 0.04960 44 O 0.00070 0.01885 1.63803 45 O 0.00015 -0.00955 1.62122 46 O -0.00025 -0.01110 1.64821 47 Ru 0.00012 0.00367 1.63902 48 Ru -0.00281 0.00236 -2.52193 49 Ru 0.00518 0.02776 0.37586 50 Ru 0.00220 0.04455 -0.33053 51 Ru 0.00380 0.01579 -0.02603 52 Ru 0.00117 0.02939 -0.02838 53 Ru 0.00767 0.03167 -0.02354 54 Ru 0.00272 0.00226 0.00581 55 Ru -0.00135 -0.01678 1.63827 56 Ru 0.00028 0.02458 -2.50750 57 Ru 0.00079 0.01165 0.37777 58 Ru -0.00152 0.03726 -0.31172 59 Ru 0.00243 -0.00641 0.01982 60 Ru -0.00264 -0.01932 0.00873 61 Ru -0.02126 -0.05029 -0.00955 62 Ru 0.00042 0.01572 1.64714 63 Ru 0.00099 -0.02577 -2.51028 64 Ru 0.00387 -0.04573 0.44631 65 Ru -0.00377 -0.02531 -0.35285 66 Ru -0.00039 0.00836 0.01888 67 Ru 0.00346 -0.00797 0.01966 68 Ru -0.00377 0.00353 0.00499 69 O -0.00895 0.01893 0.01619 70 O 0.01318 -0.00529 0.03084 71 Ni -0.00281 0.00098 -0.00563 72 Ni 0.00693 0.01443 0.09364 73 O 0.04175 0.04747 0.01937 74 H 0.00385 -0.00233 -0.00672 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HRu O O O O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 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 3.199543 0.007866 20.162039 ( 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 0.002581 -0.033885 23.360824 ( 0.0000, 0.0000, 0.0000) 9 O 3.204164 -0.013833 22.734845 ( 0.0000, 0.0000, 0.0000) 10 O 1.244476 1.551745 21.412266 ( 0.0000, 0.0000, 0.0000) 11 O 5.155702 1.551589 21.412534 ( 0.0000, 0.0000, 0.0000) 12 O 0.015027 -0.015785 25.730103 ( 0.0000, 0.0000, 0.0000) 13 O 4.429485 1.559330 24.686936 ( 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 3.198797 3.107348 20.167662 ( 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 0.009862 2.992864 23.353285 ( 0.0000, 0.0000, 0.0000) 23 O 3.206450 3.104615 22.769062 ( 0.0000, 0.0000, 0.0000) 24 O 1.232819 4.657632 21.440481 ( 0.0000, 0.0000, 0.0000) 25 O 5.165598 4.658735 21.441865 ( 0.0000, 0.0000, 0.0000) 26 O -0.051341 3.052684 25.973663 ( 0.0000, 0.0000, 0.0000) 27 O 4.435149 4.734432 24.709474 ( 0.0000, 0.0000, 0.0000) 28 O 1.986944 4.742401 24.707667 ( 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 3.198496 6.212579 20.165952 ( 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 0.005545 6.287452 23.317315 ( 0.0000, 0.0000, 0.0000) 38 O 3.201348 6.218515 22.554085 ( 0.0000, 0.0000, 0.0000) 39 O 1.238282 7.786266 21.396076 ( 0.0000, 0.0000, 0.0000) 40 O 5.158781 7.785126 21.396690 ( 0.0000, 0.0000, 0.0000) 41 O 0.015383 6.360287 25.947253 ( 0.0000, 0.0000, 0.0000) 42 O 4.425647 7.741403 24.716501 ( 0.0000, 0.0000, 0.0000) 43 O 1.994793 7.742259 24.711799 ( 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 0.002608 0.016966 21.396174 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197010 1.569425 21.470229 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209580 0.007304 24.896627 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.017906 1.523776 24.620140 ( 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 0.003361 3.102870 21.445088 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195424 4.615687 21.458891 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.203850 3.190533 24.901641 ( 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 0.001077 6.228295 21.436339 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198784 7.799083 21.455942 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.011544 7.671314 24.756912 ( 0.0000, 0.0000, 0.0000) 69 O 3.153454 3.033121 26.588890 ( 0.0000, 0.0000, 0.0000) 70 O 3.209456 0.035075 26.626379 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.209598 6.225882 24.531779 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.021671 4.672234 24.728743 ( 0.0000, 0.0000, 1.1000) 73 O 1.985375 1.558049 24.676273 ( 0.0000, 0.0000, 0.0000) 74 H 0.702836 3.030566 26.628697 ( 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 06:13:26 -1.39 +inf -532.935876 3 1 +0.3660 iter: 2 06:14:20 -1.45 -1.73 -594.235659 4 1 +1.2636 iter: 3 06:15:14 -1.67 -1.29 -527.855160 34 1 +0.4357 iter: 4 06:16:09 -2.55 -2.36 -527.694209 4 1 +0.3329 iter: 5 06:17:03 -2.99 -2.56 -527.601878 2 1 +0.1944 iter: 6 06:17:57 -2.88 -2.66 -527.665710 2 1 +0.2139 iter: 7 06:18:51 -3.82 -2.51 -527.554696 3 1 +0.1190 iter: 8 06:19:45 -3.95 -2.83 -527.559989 2 1 +0.1472 iter: 9 06:20:39 -4.08 -2.80 -527.543614 2 1 +0.1291 iter: 10 06:21:33 -4.26 -2.93 -527.539177 2 1 +0.1183 iter: 11 06:22:27 -4.15 -2.98 -527.540924 2 1 +0.0614 iter: 12 06:23:21 -4.56 -2.94 -527.538691 3 1 +0.1246 iter: 13 06:24:16 -4.27 -2.99 -527.533524 2 1 +0.0761 iter: 14 06:25:10 -4.10 -3.10 -527.530207 2 1 +0.0712 iter: 15 06:26:04 -4.32 -3.19 -527.527022 2 1 +0.0641 iter: 16 06:26:58 -4.68 -3.35 -527.526018 2 1 +0.0664 iter: 17 06:27:52 -4.92 -3.47 -527.525836 2 1 +0.0627 iter: 18 06:28:46 -5.15 -3.51 -527.527146 2 1 +0.0756 iter: 19 06:29:40 -5.55 -3.45 -527.526980 2 1 +0.0698 iter: 20 06:30:34 -5.65 -3.57 -527.527335 2 1 +0.0708 iter: 21 06:31:28 -5.37 -3.57 -527.527980 2 1 +0.0707 iter: 22 06:32:22 -5.36 -3.62 -527.528432 2 1 +0.0738 iter: 23 06:33:16 -5.56 -3.62 -527.528801 2 1 +0.0649 iter: 24 06:34:10 -5.74 -3.55 -527.528546 2 1 +0.0680 iter: 25 06:35:05 -5.90 -3.74 -527.528492 2 1 +0.0643 iter: 26 06:35:59 -5.83 -3.78 -527.528566 2 1 +0.0664 iter: 27 06:36:53 -6.11 -3.91 -527.528428 2 1 +0.0621 iter: 28 06:37:47 -6.35 -4.00 -527.528435 2 1 +0.0631 Converged after 28 iterations. Dipole moment: (-62.091340, -48.204115, -0.236894) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.063646) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010865) 1 O ( 0.000000, 0.000000, -0.024262) 2 O ( 0.000000, 0.000000, 0.025349) 3 O ( 0.000000, 0.000000, 0.025246) 4 O ( 0.000000, 0.000000, -0.012981) 5 O ( 0.000000, 0.000000, -0.014498) 6 O ( 0.000000, 0.000000, 0.002623) 7 O ( 0.000000, 0.000000, 0.002682) 8 O ( 0.000000, 0.000000, 0.047706) 9 O ( 0.000000, 0.000000, 0.014773) 10 O ( 0.000000, 0.000000, -0.000602) 11 O ( 0.000000, 0.000000, -0.000354) 12 O ( 0.000000, 0.000000, 0.010211) 13 O ( 0.000000, 0.000000, 0.011318) 14 O ( 0.000000, 0.000000, 0.019962) 15 O ( 0.000000, 0.000000, -0.022099) 16 O ( 0.000000, 0.000000, 0.026483) 17 O ( 0.000000, 0.000000, 0.026255) 18 O ( 0.000000, 0.000000, -0.020528) 19 O ( 0.000000, 0.000000, -0.007112) 20 O ( 0.000000, 0.000000, 0.001794) 21 O ( 0.000000, 0.000000, 0.001434) 22 O ( 0.000000, 0.000000, 0.065087) 23 O ( 0.000000, 0.000000, -0.003305) 24 O ( 0.000000, 0.000000, 0.002482) 25 O ( 0.000000, 0.000000, 0.002394) 26 O ( 0.000000, 0.000000, 0.058501) 27 O ( 0.000000, 0.000000, 0.029338) 28 O ( 0.000000, 0.000000, 0.029318) 29 O ( 0.000000, 0.000000, 0.018963) 30 O ( 0.000000, 0.000000, -0.023144) 31 O ( 0.000000, 0.000000, 0.022743) 32 O ( 0.000000, 0.000000, 0.022752) 33 O ( 0.000000, 0.000000, -0.009323) 34 O ( 0.000000, 0.000000, -0.005581) 35 O ( 0.000000, 0.000000, 0.000536) 36 O ( 0.000000, 0.000000, 0.000776) 37 O ( 0.000000, 0.000000, 0.057958) 38 O ( 0.000000, 0.000000, 0.037721) 39 O ( 0.000000, 0.000000, 0.002811) 40 O ( 0.000000, 0.000000, 0.001114) 41 O ( 0.000000, 0.000000, -0.151483) 42 O ( 0.000000, 0.000000, 0.024329) 43 O ( 0.000000, 0.000000, 0.024490) 44 O ( 0.000000, 0.000000, -0.170342) 45 O ( 0.000000, 0.000000, -0.172706) 46 O ( 0.000000, 0.000000, -0.159558) 47 Ru ( 0.000000, 0.000000, 0.299340) 48 Ru ( 0.000000, 0.000000, -0.695167) 49 Ru ( 0.000000, 0.000000, 0.069273) 50 Ru ( 0.000000, 0.000000, -0.006303) 51 Ru ( 0.000000, 0.000000, 0.054827) 52 Ru ( 0.000000, 0.000000, -0.164172) 53 Ru ( 0.000000, 0.000000, -0.100159) 54 Ru ( 0.000000, 0.000000, 0.537309) 55 Ru ( 0.000000, 0.000000, 0.398775) 56 Ru ( 0.000000, 0.000000, -0.662574) 57 Ru ( 0.000000, 0.000000, 0.087536) 58 Ru ( 0.000000, 0.000000, -0.061527) 59 Ru ( 0.000000, 0.000000, -0.064745) 60 Ru ( 0.000000, 0.000000, -0.123156) 61 Ru ( 0.000000, 0.000000, -0.037312) 62 Ru ( 0.000000, 0.000000, 0.357859) 63 Ru ( 0.000000, 0.000000, -0.641658) 64 Ru ( 0.000000, 0.000000, 0.093183) 65 Ru ( 0.000000, 0.000000, -0.072259) 66 Ru ( 0.000000, 0.000000, 0.126995) 67 Ru ( 0.000000, 0.000000, -0.064074) 68 Ru ( 0.000000, 0.000000, -0.599186) 69 O ( 0.000000, 0.000000, -0.049401) 70 O ( 0.000000, 0.000000, -0.099706) 71 Ni ( 0.000000, 0.000000, 0.686525) 72 Ni ( 0.000000, 0.000000, 1.200167) 73 O ( 0.000000, 0.000000, 0.012645) 74 H ( 0.000000, 0.000000, 0.000688) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +391.844584 Potential: -551.996499 External: +0.000000 XC: -391.360069 Entropy (-ST): -0.329216 Local: +24.148157 -------------------------- Free energy: -527.693043 Extrapolated: -527.528435 Dipole-layer corrected work functions: 5.628205, 6.346920 eV Spin contamination: 4.924964 electrons Fermi level: -5.98756 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.05124 0.26045 -6.10187 0.30257 0 341 -6.00633 0.19759 -6.01628 0.21326 0 342 -5.97199 0.14091 -6.01264 0.20761 0 343 -5.96234 0.12550 -5.98485 0.16214 1 340 -6.10445 0.30398 -6.10274 0.30306 1 341 -6.05359 0.26310 -6.07844 0.28676 1 342 -6.00774 0.19985 -5.94468 0.09927 1 343 -5.92802 0.07770 -5.89633 0.04629 No gap Forces in eV/Ang: 0 O 0.00014 0.01199 -0.29854 1 O -0.00197 -0.01412 0.39784 2 O -0.47929 0.00392 -0.67953 3 O 0.48125 0.00520 -0.68005 4 O -0.01516 -0.06959 0.18779 5 O 0.00770 0.09031 0.09094 6 O 0.01767 0.00237 -0.08230 7 O -0.01661 0.00060 -0.07757 8 O 0.03637 0.03776 -0.06457 9 O -0.00581 0.05097 0.02439 10 O 0.19880 0.01364 -0.02840 11 O -0.20677 0.03302 -0.03970 12 O 0.01690 -0.11955 -0.14486 13 O 0.18869 0.13364 -0.15513 14 O 0.00077 -0.01699 -0.33787 15 O -0.00047 0.00236 0.38666 16 O -0.45640 -0.00573 -0.67825 17 O 0.45672 -0.00642 -0.67794 18 O -0.00786 0.05099 -0.10794 19 O 0.00774 -0.08662 0.43042 20 O -0.01286 -0.00156 -0.08153 21 O 0.01156 -0.00142 -0.08024 22 O -0.01152 -0.04425 0.21347 23 O -0.03327 -0.00806 0.08331 24 O 0.15926 -0.03623 -0.02574 25 O -0.18422 -0.06078 -0.02864 26 O 0.84907 -0.00802 0.84800 27 O -0.35165 -0.48400 0.12613 28 O 0.13840 -0.47672 0.06010 29 O 0.00083 -0.01534 -0.34048 30 O -0.00144 0.01115 0.39833 31 O -0.47503 0.00228 -0.67049 32 O 0.47457 0.00267 -0.67055 33 O -0.01083 -0.01012 0.15043 34 O 0.00300 -0.06527 0.46961 35 O -0.04301 -0.00108 -0.05952 36 O 0.04253 0.00318 -0.05703 37 O 0.04275 0.04609 0.79277 38 O -0.02619 -0.09471 0.07044 39 O 0.10759 0.05061 -0.02103 40 O -0.06105 0.06820 -0.01874 41 O -0.00606 -0.33641 0.34110 42 O -0.17086 0.12118 -0.07276 43 O 0.10764 0.07927 -0.06781 44 O 0.00052 0.01779 1.63358 45 O -0.00009 -0.00890 1.61842 46 O 0.00017 -0.01282 1.65489 47 Ru 0.00015 0.00382 1.63976 48 Ru -0.00213 0.00051 -2.52277 49 Ru 0.00702 0.03154 0.36935 50 Ru -0.00301 0.07143 -0.35418 51 Ru -0.06443 -0.33706 0.33500 52 Ru 0.06947 -0.30368 0.08736 53 Ru 0.02848 -0.75087 1.31747 54 Ru -0.21211 -0.07342 -0.00906 55 Ru -0.00073 -0.01810 1.63039 56 Ru -0.00069 0.02318 -2.51557 57 Ru 0.00620 0.01151 0.34273 58 Ru -0.00272 0.05112 -0.32608 59 Ru -0.07515 0.11743 -0.07401 60 Ru 0.08767 0.34998 -0.07825 61 Ru 0.37486 1.24093 -0.05191 62 Ru 0.00036 0.01781 1.63935 63 Ru 0.00028 -0.02108 -2.52223 64 Ru 0.00621 -0.03592 0.44785 65 Ru -0.00342 -0.07712 -0.38340 66 Ru -0.01450 0.07562 -0.29359 67 Ru 0.00785 0.00920 -0.29995 68 Ru 0.00475 0.32946 -0.59366 69 O -0.00073 0.00493 0.05868 70 O -0.01547 -0.02388 -1.24695 71 Ni 0.05325 0.03154 0.00114 72 Ni -0.09547 0.19810 -0.19050 73 O -0.18671 0.00658 -0.16906 74 H -0.76683 0.02679 -0.64242 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HRu O O O O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 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 3.199080 0.002139 20.166723 ( 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 0.002338 -0.027812 23.354207 ( 0.0000, 0.0000, 0.0000) 9 O 3.204815 -0.009102 22.726630 ( 0.0000, 0.0000, 0.0000) 10 O 1.250889 1.548878 21.411818 ( 0.0000, 0.0000, 0.0000) 11 O 5.147663 1.550781 21.413480 ( 0.0000, 0.0000, 0.0000) 12 O 0.013892 -0.025736 25.709035 ( 0.0000, 0.0000, 0.0000) 13 O 4.436338 1.566411 24.685680 ( 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 3.198081 3.110599 20.163986 ( 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 0.007543 2.999428 23.363710 ( 0.0000, 0.0000, 0.0000) 23 O 3.205030 3.104523 22.769659 ( 0.0000, 0.0000, 0.0000) 24 O 1.236998 4.656850 21.438096 ( 0.0000, 0.0000, 0.0000) 25 O 5.160509 4.656660 21.440574 ( 0.0000, 0.0000, 0.0000) 26 O -0.042992 3.050852 25.982704 ( 0.0000, 0.0000, 0.0000) 27 O 4.424971 4.717404 24.709489 ( 0.0000, 0.0000, 0.0000) 28 O 1.995086 4.727979 24.707832 ( 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 3.198103 6.212782 20.172020 ( 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 0.005134 6.297874 23.350050 ( 0.0000, 0.0000, 0.0000) 38 O 3.200038 6.215502 22.557155 ( 0.0000, 0.0000, 0.0000) 39 O 1.240389 7.786361 21.398179 ( 0.0000, 0.0000, 0.0000) 40 O 5.156419 7.785738 21.397348 ( 0.0000, 0.0000, 0.0000) 41 O 0.015535 6.353708 25.963406 ( 0.0000, 0.0000, 0.0000) 42 O 4.417048 7.746734 24.705953 ( 0.0000, 0.0000, 0.0000) 43 O 2.004899 7.747249 24.701682 ( 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 0.000419 0.009292 21.407799 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197974 1.559795 21.476360 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208537 -0.009972 24.919018 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012872 1.523880 24.620051 ( 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 0.001322 3.103649 21.441743 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197759 4.625121 21.455359 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.216255 3.218483 24.903098 ( 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 0.000826 6.228983 21.433472 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198262 7.799231 21.447313 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.012523 7.671584 24.749523 ( 0.0000, 0.0000, 0.0000) 69 O 3.156824 3.032164 26.587466 ( 0.0000, 0.0000, 0.0000) 70 O 3.207055 0.033278 26.613229 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.210947 6.225551 24.533769 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.018141 4.673621 24.706152 ( 0.0000, 0.0000, 1.1000) 73 O 1.981705 1.552533 24.670559 ( 0.0000, 0.0000, 0.0000) 74 H 0.694251 3.031207 26.623312 ( 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 06:40:14 -1.55 +inf -530.112521 4 1 +0.1678 iter: 2 06:41:08 -1.82 -1.97 -549.081159 4 1 +1.4495 iter: 3 06:42:02 -2.18 -1.44 -528.084755 4 1 +0.3740 iter: 4 06:42:56 -3.03 -2.31 -527.876305 3 1 +0.1850 iter: 5 06:43:50 -3.26 -2.43 -527.656162 3 1 +0.0155 iter: 6 06:44:45 -3.43 -2.72 -527.608589 3 1 +0.1417 iter: 7 06:45:39 -3.75 -2.85 -527.635550 2 1 -0.1062 iter: 8 06:46:33 -3.61 -2.94 -527.659065 3 1 -0.2825 iter: 9 06:47:27 -4.18 -2.94 -527.656682 2 1 -0.2885 iter: 10 06:48:21 -4.46 -3.00 -527.655877 2 1 -0.2330 iter: 11 06:49:15 -4.53 -3.03 -527.653639 2 1 -0.2022 iter: 12 06:50:09 -4.51 -3.09 -527.652293 2 1 -0.1516 iter: 13 06:51:04 -4.44 -3.14 -527.652809 2 1 -0.1674 iter: 14 06:51:58 -4.33 -3.14 -527.649200 2 1 -0.1306 iter: 15 06:52:52 -4.52 -3.35 -527.649492 2 1 -0.1265 iter: 16 06:53:46 -4.64 -3.36 -527.649090 2 1 -0.0965 iter: 17 06:54:40 -5.05 -3.48 -527.649450 2 1 -0.0997 iter: 18 06:55:34 -5.17 -3.44 -527.649483 2 1 -0.0672 iter: 19 06:56:28 -5.27 -3.53 -527.649301 2 1 -0.0723 iter: 20 06:57:22 -5.42 -3.55 -527.649668 2 1 -0.0496 iter: 21 06:58:16 -5.75 -3.57 -527.649349 2 1 -0.0673 iter: 22 06:59:11 -6.01 -3.59 -527.649642 2 1 -0.0485 iter: 23 07:00:05 -6.06 -3.61 -527.649594 2 1 -0.0482 iter: 24 07:00:59 -6.06 -3.64 -527.649902 2 1 -0.0260 iter: 25 07:01:53 -6.03 -3.66 -527.650140 2 1 -0.0098 iter: 26 07:02:47 -6.05 -3.67 -527.650366 2 1 +0.0094 iter: 27 07:03:41 -5.79 -3.69 -527.650646 2 1 +0.0335 iter: 28 07:04:35 -5.58 -3.72 -527.650319 2 1 +0.0234 iter: 29 07:05:30 -5.57 -3.87 -527.650313 2 1 +0.0181 iter: 30 07:06:24 -5.70 -3.95 -527.650332 2 1 +0.0197 iter: 31 07:07:18 -6.10 -4.00 -527.650214 2 1 +0.0136 Converged after 31 iterations. Dipole moment: (-61.947508, -46.216781, -0.221395) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.020630) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010362) 1 O ( 0.000000, 0.000000, -0.024428) 2 O ( 0.000000, 0.000000, 0.025569) 3 O ( 0.000000, 0.000000, 0.025440) 4 O ( 0.000000, 0.000000, -0.012299) 5 O ( 0.000000, 0.000000, -0.014613) 6 O ( 0.000000, 0.000000, 0.002500) 7 O ( 0.000000, 0.000000, 0.002610) 8 O ( 0.000000, 0.000000, 0.044445) 9 O ( 0.000000, 0.000000, 0.008232) 10 O ( 0.000000, 0.000000, -0.001249) 11 O ( 0.000000, 0.000000, -0.000886) 12 O ( 0.000000, 0.000000, 0.010953) 13 O ( 0.000000, 0.000000, 0.009486) 14 O ( 0.000000, 0.000000, 0.019660) 15 O ( 0.000000, 0.000000, -0.022734) 16 O ( 0.000000, 0.000000, 0.026509) 17 O ( 0.000000, 0.000000, 0.026332) 18 O ( 0.000000, 0.000000, -0.018886) 19 O ( 0.000000, 0.000000, -0.006946) 20 O ( 0.000000, 0.000000, 0.001724) 21 O ( 0.000000, 0.000000, 0.001381) 22 O ( 0.000000, 0.000000, 0.061813) 23 O ( 0.000000, 0.000000, -0.006701) 24 O ( 0.000000, 0.000000, 0.002258) 25 O ( 0.000000, 0.000000, 0.002249) 26 O ( 0.000000, 0.000000, 0.059556) 27 O ( 0.000000, 0.000000, 0.026654) 28 O ( 0.000000, 0.000000, 0.028550) 29 O ( 0.000000, 0.000000, 0.018405) 30 O ( 0.000000, 0.000000, -0.023478) 31 O ( 0.000000, 0.000000, 0.022811) 32 O ( 0.000000, 0.000000, 0.022837) 33 O ( 0.000000, 0.000000, -0.008412) 34 O ( 0.000000, 0.000000, -0.004850) 35 O ( 0.000000, 0.000000, 0.000607) 36 O ( 0.000000, 0.000000, 0.000810) 37 O ( 0.000000, 0.000000, 0.051892) 38 O ( 0.000000, 0.000000, 0.037873) 39 O ( 0.000000, 0.000000, 0.003736) 40 O ( 0.000000, 0.000000, 0.001986) 41 O ( 0.000000, 0.000000, -0.171851) 42 O ( 0.000000, 0.000000, 0.018523) 43 O ( 0.000000, 0.000000, 0.019290) 44 O ( 0.000000, 0.000000, -0.168657) 45 O ( 0.000000, 0.000000, -0.171855) 46 O ( 0.000000, 0.000000, -0.158588) 47 Ru ( 0.000000, 0.000000, 0.301080) 48 Ru ( 0.000000, 0.000000, -0.696990) 49 Ru ( 0.000000, 0.000000, 0.073194) 50 Ru ( 0.000000, 0.000000, -0.003037) 51 Ru ( 0.000000, 0.000000, 0.059221) 52 Ru ( 0.000000, 0.000000, -0.172548) 53 Ru ( 0.000000, 0.000000, -0.071017) 54 Ru ( 0.000000, 0.000000, 0.523591) 55 Ru ( 0.000000, 0.000000, 0.400611) 56 Ru ( 0.000000, 0.000000, -0.661408) 57 Ru ( 0.000000, 0.000000, 0.086205) 58 Ru ( 0.000000, 0.000000, -0.059656) 59 Ru ( 0.000000, 0.000000, -0.088155) 60 Ru ( 0.000000, 0.000000, -0.114677) 61 Ru ( 0.000000, 0.000000, -0.023049) 62 Ru ( 0.000000, 0.000000, 0.355564) 63 Ru ( 0.000000, 0.000000, -0.634603) 64 Ru ( 0.000000, 0.000000, 0.093710) 65 Ru ( 0.000000, 0.000000, -0.078068) 66 Ru ( 0.000000, 0.000000, 0.132306) 67 Ru ( 0.000000, 0.000000, -0.078193) 68 Ru ( 0.000000, 0.000000, -0.655687) 69 O ( 0.000000, 0.000000, -0.042703) 70 O ( 0.000000, 0.000000, -0.070626) 71 Ni ( 0.000000, 0.000000, 0.695399) 72 Ni ( 0.000000, 0.000000, 1.217394) 73 O ( 0.000000, 0.000000, 0.010490) 74 H ( 0.000000, 0.000000, 0.000731) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +395.428879 Potential: -554.922418 External: +0.000000 XC: -392.120542 Entropy (-ST): -0.327940 Local: +24.127836 -------------------------- Free energy: -527.814184 Extrapolated: -527.650214 Dipole-layer corrected work functions: 5.629367, 6.301062 eV Spin contamination: 4.955651 electrons Fermi level: -5.96521 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.02034 0.25024 -6.08778 0.30689 0 341 -5.99092 0.20859 -6.00560 0.23054 0 342 -5.94439 0.13245 -5.99285 0.21159 0 343 -5.92937 0.10935 -5.96534 0.16687 1 340 -6.08037 0.30304 -6.08052 0.30312 1 341 -6.02976 0.26143 -6.05035 0.28196 1 342 -5.98648 0.20159 -5.92165 0.09833 1 343 -5.90084 0.07210 -5.87584 0.04780 No gap Forces in eV/Ang: 0 O -0.00001 0.00373 -0.29546 1 O -0.00163 -0.01246 0.40586 2 O -0.47171 0.00211 -0.67856 3 O 0.47387 0.00341 -0.67924 4 O -0.00146 0.01472 0.01781 5 O 0.00132 0.05490 0.17612 6 O 0.01612 -0.00021 -0.08699 7 O -0.01696 -0.00121 -0.08392 8 O 0.01193 -0.01345 0.04968 9 O -0.00656 -0.03643 0.05909 10 O 0.01460 -0.00169 0.00518 11 O -0.00358 -0.00317 0.00073 12 O 0.02921 0.02774 0.04615 13 O -0.01483 -0.01981 -0.00260 14 O 0.00146 -0.01422 -0.34130 15 O 0.00053 -0.00381 0.38045 16 O -0.44703 -0.00527 -0.67951 17 O 0.44685 -0.00633 -0.67914 18 O 0.00221 -0.00567 0.00937 19 O 0.00112 -0.07513 0.43953 20 O -0.01566 0.00132 -0.07851 21 O 0.01347 0.00230 -0.07893 22 O 0.00078 -0.01602 -0.01136 23 O 0.01040 0.03093 0.01270 24 O 0.01654 -0.00250 -0.01366 25 O -0.01225 -0.00180 -0.01721 26 O 0.02761 0.03665 0.00185 27 O -0.04302 0.00160 0.00870 28 O 0.00288 -0.01626 -0.00029 29 O 0.00065 -0.01629 -0.34899 30 O -0.00130 0.01669 0.39781 31 O -0.46844 0.00401 -0.66830 32 O 0.46829 0.00448 -0.66881 33 O -0.00172 -0.00340 -0.02118 34 O 0.00373 -0.06694 0.49928 35 O -0.04519 -0.00300 -0.05882 36 O 0.04495 0.00019 -0.05476 37 O 0.00215 -0.07916 -0.03546 38 O -0.00177 -0.00052 -0.00084 39 O 0.02078 0.01028 -0.01960 40 O -0.01094 0.00801 -0.01550 41 O -0.00036 -0.00031 -0.05741 42 O -0.01050 0.00223 0.04101 43 O -0.01036 -0.00684 0.03813 44 O 0.00068 0.01640 1.63710 45 O 0.00015 -0.00776 1.61871 46 O -0.00013 -0.01074 1.65154 47 Ru 0.00013 0.00495 1.62717 48 Ru -0.00268 -0.00097 -2.52849 49 Ru 0.00470 0.02317 0.36865 50 Ru 0.00211 0.04708 -0.34493 51 Ru -0.00123 -0.03597 0.02032 52 Ru 0.00993 -0.04284 -0.00516 53 Ru -0.00324 -0.08750 0.09530 54 Ru -0.01442 0.00069 0.03829 55 Ru -0.00125 -0.01705 1.62140 56 Ru 0.00016 0.02785 -2.51483 57 Ru 0.00124 0.01866 0.37314 58 Ru -0.00087 0.03600 -0.31137 59 Ru -0.01038 0.01518 0.00087 60 Ru 0.00978 0.03196 -0.00343 61 Ru 0.02854 0.15436 0.00028 62 Ru 0.00035 0.01473 1.63387 63 Ru 0.00091 -0.02558 -2.51515 64 Ru 0.00331 -0.04688 0.44751 65 Ru -0.00292 -0.02791 -0.35774 66 Ru 0.00260 0.01902 -0.02411 67 Ru -0.00015 0.02044 -0.02932 68 Ru 0.00675 0.02682 -0.04380 69 O -0.01804 0.03385 0.02028 70 O 0.00124 -0.01883 -0.09455 71 Ni -0.00014 -0.01113 0.00682 72 Ni -0.00381 0.02972 0.06855 73 O -0.00923 0.03959 0.02266 74 H -0.02742 -0.00103 -0.03068 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HRu O O O O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 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 3.199058 0.002176 20.167123 ( 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 0.002485 -0.028067 23.354502 ( 0.0000, 0.0000, 0.0000) 9 O 3.204748 -0.009221 22.726817 ( 0.0000, 0.0000, 0.0000) 10 O 1.251152 1.548784 21.411846 ( 0.0000, 0.0000, 0.0000) 11 O 5.147485 1.550710 21.413476 ( 0.0000, 0.0000, 0.0000) 12 O 0.014238 -0.025475 25.709360 ( 0.0000, 0.0000, 0.0000) 13 O 4.436680 1.566257 24.685739 ( 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 3.198098 3.110649 20.163871 ( 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 0.007552 2.999016 23.363681 ( 0.0000, 0.0000, 0.0000) 23 O 3.205122 3.104853 22.770014 ( 0.0000, 0.0000, 0.0000) 24 O 1.237132 4.656775 21.437885 ( 0.0000, 0.0000, 0.0000) 25 O 5.160374 4.656541 21.440336 ( 0.0000, 0.0000, 0.0000) 26 O -0.043127 3.051007 25.982679 ( 0.0000, 0.0000, 0.0000) 27 O 4.424338 4.716751 24.709545 ( 0.0000, 0.0000, 0.0000) 28 O 1.995210 4.727269 24.707823 ( 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 3.198072 6.212684 20.171986 ( 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 0.005232 6.297792 23.350017 ( 0.0000, 0.0000, 0.0000) 38 O 3.200001 6.215310 22.557002 ( 0.0000, 0.0000, 0.0000) 39 O 1.240501 7.786607 21.397888 ( 0.0000, 0.0000, 0.0000) 40 O 5.156432 7.785993 21.397095 ( 0.0000, 0.0000, 0.0000) 41 O 0.015559 6.353478 25.963244 ( 0.0000, 0.0000, 0.0000) 42 O 4.416849 7.747188 24.706353 ( 0.0000, 0.0000, 0.0000) 43 O 2.004909 7.747663 24.702066 ( 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 0.000475 0.009004 21.407792 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198038 1.559308 21.476357 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208429 -0.010658 24.919334 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012931 1.523860 24.620528 ( 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 0.001258 3.103907 21.441654 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197799 4.625303 21.455385 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.216246 3.219761 24.903171 ( 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 0.000886 6.229086 21.433035 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198236 7.799639 21.447113 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.012622 7.671864 24.749301 ( 0.0000, 0.0000, 0.0000) 69 O 3.156507 3.032425 26.587590 ( 0.0000, 0.0000, 0.0000) 70 O 3.207011 0.033187 26.612286 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.210905 6.225389 24.533842 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.018192 4.673734 24.707032 ( 0.0000, 0.0000, 1.1000) 73 O 1.981171 1.552703 24.670940 ( 0.0000, 0.0000, 0.0000) 74 H 0.694375 3.031188 26.623352 ( 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 07:09:45 -4.06 +inf -527.692629 3 1 +0.1338 iter: 2 07:10:39 -3.82 -2.85 -527.864215 3 1 +0.0140 iter: 3 07:11:33 -3.99 -2.46 -527.652533 3 1 +0.0635 iter: 4 07:12:27 -4.78 -3.56 -527.651486 2 1 +0.0513 iter: 5 07:13:22 -5.18 -3.70 -527.651058 2 1 +0.0329 iter: 6 07:14:16 -5.13 -3.84 -527.651859 2 1 +0.0519 iter: 7 07:15:10 -5.76 -3.64 -527.650835 2 1 +0.0239 iter: 8 07:16:04 -6.06 -3.96 -527.650762 2 1 +0.0244 iter: 9 07:16:58 -6.12 -4.11 -527.650793 2 1 +0.0174 Converged after 9 iterations. Dipole moment: (-61.983511, -46.141212, -0.221703) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.026379) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010183) 1 O ( 0.000000, 0.000000, -0.024219) 2 O ( 0.000000, 0.000000, 0.025616) 3 O ( 0.000000, 0.000000, 0.025486) 4 O ( 0.000000, 0.000000, -0.012206) 5 O ( 0.000000, 0.000000, -0.014679) 6 O ( 0.000000, 0.000000, 0.002531) 7 O ( 0.000000, 0.000000, 0.002643) 8 O ( 0.000000, 0.000000, 0.044346) 9 O ( 0.000000, 0.000000, 0.008265) 10 O ( 0.000000, 0.000000, -0.001090) 11 O ( 0.000000, 0.000000, -0.000750) 12 O ( 0.000000, 0.000000, 0.010977) 13 O ( 0.000000, 0.000000, 0.009407) 14 O ( 0.000000, 0.000000, 0.019576) 15 O ( 0.000000, 0.000000, -0.022635) 16 O ( 0.000000, 0.000000, 0.026735) 17 O ( 0.000000, 0.000000, 0.026558) 18 O ( 0.000000, 0.000000, -0.018744) 19 O ( 0.000000, 0.000000, -0.007018) 20 O ( 0.000000, 0.000000, 0.001744) 21 O ( 0.000000, 0.000000, 0.001410) 22 O ( 0.000000, 0.000000, 0.061847) 23 O ( 0.000000, 0.000000, -0.006590) 24 O ( 0.000000, 0.000000, 0.002312) 25 O ( 0.000000, 0.000000, 0.002289) 26 O ( 0.000000, 0.000000, 0.059428) 27 O ( 0.000000, 0.000000, 0.026756) 28 O ( 0.000000, 0.000000, 0.028707) 29 O ( 0.000000, 0.000000, 0.018313) 30 O ( 0.000000, 0.000000, -0.023307) 31 O ( 0.000000, 0.000000, 0.022806) 32 O ( 0.000000, 0.000000, 0.022832) 33 O ( 0.000000, 0.000000, -0.008349) 34 O ( 0.000000, 0.000000, -0.004797) 35 O ( 0.000000, 0.000000, 0.000618) 36 O ( 0.000000, 0.000000, 0.000820) 37 O ( 0.000000, 0.000000, 0.052095) 38 O ( 0.000000, 0.000000, 0.038230) 39 O ( 0.000000, 0.000000, 0.003930) 40 O ( 0.000000, 0.000000, 0.002169) 41 O ( 0.000000, 0.000000, -0.172992) 42 O ( 0.000000, 0.000000, 0.018152) 43 O ( 0.000000, 0.000000, 0.018863) 44 O ( 0.000000, 0.000000, -0.168986) 45 O ( 0.000000, 0.000000, -0.172481) 46 O ( 0.000000, 0.000000, -0.159136) 47 Ru ( 0.000000, 0.000000, 0.300338) 48 Ru ( 0.000000, 0.000000, -0.699057) 49 Ru ( 0.000000, 0.000000, 0.073316) 50 Ru ( 0.000000, 0.000000, -0.004365) 51 Ru ( 0.000000, 0.000000, 0.064200) 52 Ru ( 0.000000, 0.000000, -0.169976) 53 Ru ( 0.000000, 0.000000, -0.070044) 54 Ru ( 0.000000, 0.000000, 0.520717) 55 Ru ( 0.000000, 0.000000, 0.406468) 56 Ru ( 0.000000, 0.000000, -0.665707) 57 Ru ( 0.000000, 0.000000, 0.086117) 58 Ru ( 0.000000, 0.000000, -0.060905) 59 Ru ( 0.000000, 0.000000, -0.088210) 60 Ru ( 0.000000, 0.000000, -0.112952) 61 Ru ( 0.000000, 0.000000, -0.022433) 62 Ru ( 0.000000, 0.000000, 0.359509) 63 Ru ( 0.000000, 0.000000, -0.635746) 64 Ru ( 0.000000, 0.000000, 0.094228) 65 Ru ( 0.000000, 0.000000, -0.079882) 66 Ru ( 0.000000, 0.000000, 0.135170) 67 Ru ( 0.000000, 0.000000, -0.077069) 68 Ru ( 0.000000, 0.000000, -0.658450) 69 O ( 0.000000, 0.000000, -0.042343) 70 O ( 0.000000, 0.000000, -0.069776) 71 Ni ( 0.000000, 0.000000, 0.694194) 72 Ni ( 0.000000, 0.000000, 1.217716) 73 O ( 0.000000, 0.000000, 0.010439) 74 H ( 0.000000, 0.000000, 0.000721) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +395.900507 Potential: -555.325324 External: +0.000000 XC: -392.186616 Entropy (-ST): -0.327687 Local: +24.124484 -------------------------- Free energy: -527.814636 Extrapolated: -527.650793 Dipole-layer corrected work functions: 5.625194, 6.297822 eV Spin contamination: 4.964321 electrons Fermi level: -5.96151 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.01623 0.24974 -6.08378 0.30674 0 341 -5.98683 0.20799 -6.00232 0.23115 0 342 -5.94148 0.13372 -5.98939 0.21197 0 343 -5.92452 0.10769 -5.96206 0.16758 1 340 -6.07718 0.30333 -6.07679 0.30312 1 341 -6.02686 0.26234 -6.04555 0.28100 1 342 -5.98301 0.20196 -5.91803 0.09845 1 343 -5.89744 0.07244 -5.87190 0.04761 No gap Forces in eV/Ang: 0 O -0.00015 0.00395 -0.29338 1 O -0.00157 -0.00868 0.40303 2 O -0.48124 0.00422 -0.66972 3 O 0.48338 0.00552 -0.67044 4 O 0.00004 0.00351 0.03510 5 O 0.00044 0.06322 0.16074 6 O 0.01254 -0.00009 -0.07776 7 O -0.01280 -0.00091 -0.07545 8 O 0.00421 -0.01372 0.01469 9 O 0.00038 0.00768 0.00547 10 O 0.03040 0.00939 0.00005 11 O -0.02332 0.00965 -0.00267 12 O 0.01867 0.01301 0.01992 13 O 0.03672 -0.00567 -0.04080 14 O 0.00101 -0.00891 -0.33546 15 O 0.00060 -0.00408 0.37185 16 O -0.45687 -0.00569 -0.66952 17 O 0.45669 -0.00679 -0.66912 18 O -0.00007 0.00389 -0.02127 19 O 0.00127 -0.08921 0.44746 20 O -0.01315 0.00326 -0.08264 21 O 0.01155 0.00393 -0.08382 22 O 0.00309 -0.00069 0.01856 23 O -0.00137 0.00314 0.02918 24 O 0.01889 -0.00505 0.00475 25 O -0.02469 -0.00985 -0.00006 26 O 0.08077 0.00566 0.06813 27 O -0.08807 -0.09218 0.03594 28 O 0.02767 -0.07670 0.01254 29 O 0.00056 -0.02231 -0.34203 30 O -0.00114 0.01303 0.39587 31 O -0.47425 0.00229 -0.66005 32 O 0.47419 0.00275 -0.66046 33 O 0.00049 -0.01063 0.00606 34 O 0.00167 -0.06126 0.50292 35 O -0.04421 -0.00512 -0.05289 36 O 0.04449 -0.00185 -0.05006 37 O -0.00152 -0.06726 0.08609 38 O 0.00032 -0.02462 0.01508 39 O 0.01914 0.01041 -0.00885 40 O -0.00711 0.01395 -0.00318 41 O -0.00594 -0.02881 -0.02858 42 O -0.03896 0.02508 0.01789 43 O 0.02308 0.01292 0.01836 44 O 0.00059 0.01700 1.63428 45 O 0.00015 -0.00761 1.61616 46 O -0.00020 -0.01148 1.64543 47 Ru 0.00013 0.00327 1.64258 48 Ru -0.00273 0.00182 -2.51896 49 Ru 0.00530 0.03014 0.37530 50 Ru 0.00158 0.04755 -0.32470 51 Ru -0.00465 -0.00493 0.02057 52 Ru 0.00651 0.00322 0.00498 53 Ru 0.01513 -0.03978 0.09589 54 Ru -0.02516 -0.00083 -0.02319 55 Ru -0.00127 -0.01675 1.64050 56 Ru 0.00013 0.02612 -2.50652 57 Ru 0.00104 0.01109 0.37831 58 Ru -0.00158 0.03846 -0.31603 59 Ru -0.00294 -0.00946 0.01444 60 Ru 0.00629 0.02447 -0.00520 61 Ru 0.03285 0.08627 0.00018 62 Ru 0.00034 0.01628 1.65050 63 Ru 0.00089 -0.02661 -2.50989 64 Ru 0.00420 -0.04649 0.44486 65 Ru -0.00406 -0.03258 -0.35531 66 Ru -0.00256 0.01517 -0.00836 67 Ru 0.00449 -0.01968 -0.01016 68 Ru -0.00611 0.00812 -0.06331 69 O -0.00600 -0.00579 0.00215 70 O 0.00698 0.00967 -0.15659 71 Ni 0.00200 0.00862 -0.00209 72 Ni -0.00593 0.03565 0.04186 73 O -0.03488 0.00125 -0.03697 74 H -0.04517 0.00030 -0.04393 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HRu O O O O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 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 3.198432 0.002503 20.179818 ( 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 0.006563 -0.034683 23.362186 ( 0.0000, 0.0000, 0.0000) 9 O 3.203039 -0.011485 22.730610 ( 0.0000, 0.0000, 0.0000) 10 O 1.260164 1.545992 21.412630 ( 0.0000, 0.0000, 0.0000) 11 O 5.140834 1.548877 21.413524 ( 0.0000, 0.0000, 0.0000) 12 O 0.024261 -0.019189 25.715769 ( 0.0000, 0.0000, 0.0000) 13 O 4.448276 1.562690 24.686008 ( 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 3.198463 3.112629 20.159508 ( 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 0.007554 2.988859 23.364843 ( 0.0000, 0.0000, 0.0000) 23 O 3.207462 3.114056 22.780819 ( 0.0000, 0.0000, 0.0000) 24 O 1.241804 4.654454 21.431903 ( 0.0000, 0.0000, 0.0000) 25 O 5.155339 4.652656 21.433631 ( 0.0000, 0.0000, 0.0000) 26 O -0.044706 3.055147 25.983861 ( 0.0000, 0.0000, 0.0000) 27 O 4.402705 4.693483 24.712125 ( 0.0000, 0.0000, 0.0000) 28 O 2.000756 4.703472 24.707927 ( 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 3.197202 6.209635 20.171951 ( 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 0.007680 6.294795 23.356009 ( 0.0000, 0.0000, 0.0000) 38 O 3.198826 6.208769 22.553671 ( 0.0000, 0.0000, 0.0000) 39 O 1.244370 7.793675 21.389953 ( 0.0000, 0.0000, 0.0000) 40 O 5.156307 7.793505 21.390137 ( 0.0000, 0.0000, 0.0000) 41 O 0.016031 6.345768 25.959647 ( 0.0000, 0.0000, 0.0000) 42 O 4.408816 7.761327 24.716429 ( 0.0000, 0.0000, 0.0000) 43 O 2.007542 7.760303 24.711784 ( 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 0.001644 0.000502 21.409438 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200017 1.545175 21.477311 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205765 -0.031948 24.931868 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013333 1.523483 24.632770 ( 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 -0.000746 3.110499 21.439369 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199290 4.631907 21.455538 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.218344 3.259632 24.905598 ( 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 0.002434 6.232389 21.420960 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197574 7.810161 21.440553 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.015294 7.679017 24.741152 ( 0.0000, 0.0000, 0.0000) 69 O 3.148112 3.039184 26.590654 ( 0.0000, 0.0000, 0.0000) 70 O 3.205688 0.030838 26.581446 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.209899 6.221094 24.536095 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.019018 4.677850 24.729490 ( 0.0000, 0.0000, 1.1000) 73 O 1.964932 1.556407 24.679496 ( 0.0000, 0.0000, 0.0000) 74 H 0.696724 3.030701 26.623650 ( 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 07:19:25 -1.44 +inf -528.430357 4 1 -0.1234 iter: 2 07:20:20 -2.17 -2.26 -529.398820 4 1 +0.0654 iter: 3 07:21:14 -2.72 -1.94 -527.913115 3 1 -0.0638 iter: 4 07:22:08 -3.19 -2.38 -527.643239 3 1 -0.0294 iter: 5 07:23:02 -3.17 -2.65 -527.572189 3 1 +0.0559 iter: 6 07:23:56 -3.54 -2.71 -527.541758 3 1 +0.0250 iter: 7 07:24:50 -3.73 -2.87 -527.539352 3 1 +0.0883 iter: 8 07:25:44 -4.07 -2.87 -527.531028 2 1 +0.0533 iter: 9 07:26:38 -4.56 -2.98 -527.529419 2 1 +0.0788 iter: 10 07:27:32 -4.37 -3.01 -527.525488 2 1 +0.0435 iter: 11 07:28:26 -4.25 -3.05 -527.522627 2 1 +0.0567 iter: 12 07:29:20 -4.34 -3.15 -527.523890 2 1 +0.0197 iter: 13 07:30:14 -4.35 -3.09 -527.520641 2 1 +0.0684 iter: 14 07:31:09 -4.58 -3.27 -527.519603 2 1 +0.0433 iter: 15 07:32:03 -4.46 -3.31 -527.518672 2 1 +0.0542 iter: 16 07:32:57 -4.50 -3.43 -527.518914 2 1 +0.0377 iter: 17 07:33:51 -4.83 -3.37 -527.518777 2 1 +0.0684 iter: 18 07:34:45 -5.14 -3.42 -527.518343 2 1 +0.0498 iter: 19 07:35:39 -5.19 -3.47 -527.518294 2 1 +0.0601 iter: 20 07:36:33 -5.41 -3.53 -527.518243 2 1 +0.0534 iter: 21 07:37:27 -5.70 -3.52 -527.518365 2 1 +0.0689 iter: 22 07:38:21 -5.96 -3.53 -527.518085 2 1 +0.0581 iter: 23 07:39:15 -5.94 -3.58 -527.518011 2 1 +0.0652 iter: 24 07:40:09 -5.84 -3.62 -527.517803 2 1 +0.0615 iter: 25 07:41:03 -5.83 -3.66 -527.517837 2 1 +0.0721 iter: 26 07:41:58 -5.84 -3.64 -527.517500 2 1 +0.0597 iter: 27 07:42:52 -5.79 -3.71 -527.517370 2 1 +0.0674 iter: 28 07:43:46 -5.49 -3.79 -527.517140 2 1 +0.0637 iter: 29 07:44:40 -5.49 -3.89 -527.517233 2 1 +0.0725 iter: 30 07:45:34 -5.65 -3.83 -527.516979 2 1 +0.0607 iter: 31 07:46:28 -5.94 -3.93 -527.517012 2 1 +0.0673 iter: 32 07:47:22 -5.80 -3.95 -527.516953 2 1 +0.0647 iter: 33 07:48:18 -6.07 -3.97 -527.517020 2 1 +0.0682 iter: 34 07:49:12 -6.40 -3.92 -527.516939 2 1 +0.0622 iter: 35 07:50:06 -6.67 -3.94 -527.516969 2 1 +0.0659 iter: 36 07:51:00 -6.63 -3.98 -527.516943 2 1 +0.0642 iter: 37 07:51:54 -6.71 -3.99 -527.516955 2 1 +0.0657 iter: 38 07:52:48 -6.88 -4.01 -527.516926 2 1 +0.0627 Converged after 38 iterations. Dipole moment: (-62.949752, -43.918869, -0.197271) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.064614) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009588) 1 O ( 0.000000, 0.000000, -0.024374) 2 O ( 0.000000, 0.000000, 0.025390) 3 O ( 0.000000, 0.000000, 0.025247) 4 O ( 0.000000, 0.000000, -0.013209) 5 O ( 0.000000, 0.000000, -0.014528) 6 O ( 0.000000, 0.000000, 0.002572) 7 O ( 0.000000, 0.000000, 0.002723) 8 O ( 0.000000, 0.000000, 0.041373) 9 O ( 0.000000, 0.000000, 0.001520) 10 O ( 0.000000, 0.000000, -0.001110) 11 O ( 0.000000, 0.000000, -0.001049) 12 O ( 0.000000, 0.000000, 0.015594) 13 O ( 0.000000, 0.000000, 0.009933) 14 O ( 0.000000, 0.000000, 0.018920) 15 O ( 0.000000, 0.000000, -0.023302) 16 O ( 0.000000, 0.000000, 0.026501) 17 O ( 0.000000, 0.000000, 0.026366) 18 O ( 0.000000, 0.000000, -0.018007) 19 O ( 0.000000, 0.000000, -0.006379) 20 O ( 0.000000, 0.000000, 0.001731) 21 O ( 0.000000, 0.000000, 0.001410) 22 O ( 0.000000, 0.000000, 0.055090) 23 O ( 0.000000, 0.000000, -0.010809) 24 O ( 0.000000, 0.000000, 0.001967) 25 O ( 0.000000, 0.000000, 0.001918) 26 O ( 0.000000, 0.000000, 0.058069) 27 O ( 0.000000, 0.000000, 0.028433) 28 O ( 0.000000, 0.000000, 0.033945) 29 O ( 0.000000, 0.000000, 0.017964) 30 O ( 0.000000, 0.000000, -0.024255) 31 O ( 0.000000, 0.000000, 0.022814) 32 O ( 0.000000, 0.000000, 0.022853) 33 O ( 0.000000, 0.000000, -0.007872) 34 O ( 0.000000, 0.000000, -0.003939) 35 O ( 0.000000, 0.000000, 0.000852) 36 O ( 0.000000, 0.000000, 0.001017) 37 O ( 0.000000, 0.000000, 0.049372) 38 O ( 0.000000, 0.000000, 0.037129) 39 O ( 0.000000, 0.000000, 0.004213) 40 O ( 0.000000, 0.000000, 0.002759) 41 O ( 0.000000, 0.000000, -0.175255) 42 O ( 0.000000, 0.000000, 0.016129) 43 O ( 0.000000, 0.000000, 0.016104) 44 O ( 0.000000, 0.000000, -0.169263) 45 O ( 0.000000, 0.000000, -0.171817) 46 O ( 0.000000, 0.000000, -0.158600) 47 Ru ( 0.000000, 0.000000, 0.299040) 48 Ru ( 0.000000, 0.000000, -0.699040) 49 Ru ( 0.000000, 0.000000, 0.080952) 50 Ru ( 0.000000, 0.000000, -0.004913) 51 Ru ( 0.000000, 0.000000, 0.079947) 52 Ru ( 0.000000, 0.000000, -0.198214) 53 Ru ( 0.000000, 0.000000, -0.042074) 54 Ru ( 0.000000, 0.000000, 0.531511) 55 Ru ( 0.000000, 0.000000, 0.398621) 56 Ru ( 0.000000, 0.000000, -0.664421) 57 Ru ( 0.000000, 0.000000, 0.089235) 58 Ru ( 0.000000, 0.000000, -0.061175) 59 Ru ( 0.000000, 0.000000, -0.102693) 60 Ru ( 0.000000, 0.000000, -0.121386) 61 Ru ( 0.000000, 0.000000, -0.006187) 62 Ru ( 0.000000, 0.000000, 0.359429) 63 Ru ( 0.000000, 0.000000, -0.636765) 64 Ru ( 0.000000, 0.000000, 0.096714) 65 Ru ( 0.000000, 0.000000, -0.084928) 66 Ru ( 0.000000, 0.000000, 0.146184) 67 Ru ( 0.000000, 0.000000, -0.104661) 68 Ru ( 0.000000, 0.000000, -0.702199) 69 O ( 0.000000, 0.000000, -0.035839) 70 O ( 0.000000, 0.000000, -0.045647) 71 Ni ( 0.000000, 0.000000, 0.755491) 72 Ni ( 0.000000, 0.000000, 1.219234) 73 O ( 0.000000, 0.000000, 0.011547) 74 H ( 0.000000, 0.000000, 0.000713) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +403.474869 Potential: -561.516858 External: +0.000000 XC: -393.352429 Entropy (-ST): -0.329041 Local: +24.042011 -------------------------- Free energy: -527.681447 Extrapolated: -527.516926 Dipole-layer corrected work functions: 5.626810, 6.225312 eV Spin contamination: 5.023547 electrons Fermi level: -5.92606 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -5.97915 0.24768 -6.04961 0.30736 0 341 -5.95467 0.21309 -5.97198 0.23824 0 342 -5.90786 0.13667 -5.95367 0.21154 0 343 -5.88034 0.09536 -5.92434 0.16381 1 340 -6.04432 0.30471 -6.03842 0.30147 1 341 -5.99404 0.26523 -6.00522 0.27655 1 342 -5.94976 0.20544 -5.88267 0.09857 1 343 -5.85801 0.06802 -5.83439 0.04594 No gap Forces in eV/Ang: 0 O -0.00053 0.00922 -0.29078 1 O -0.00106 -0.01189 0.42355 2 O -0.47903 0.00394 -0.67409 3 O 0.48130 0.00510 -0.67486 4 O 0.01004 0.08417 -0.27343 5 O 0.00291 0.04690 0.17200 6 O 0.00584 -0.00514 -0.07678 7 O -0.00678 -0.00485 -0.07563 8 O -0.00836 0.10423 -0.02239 9 O 0.00726 0.01060 -0.05694 10 O -0.19178 0.00202 -0.04301 11 O 0.17660 -0.03154 -0.01385 12 O -0.07439 -0.09028 0.05125 13 O -0.20726 -0.00401 0.07237 14 O 0.00187 -0.01689 -0.33534 15 O 0.00079 -0.00402 0.36447 16 O -0.45262 -0.00360 -0.67607 17 O 0.45225 -0.00496 -0.67555 18 O 0.00221 -0.06819 0.14856 19 O -0.00559 -0.07273 0.44073 20 O -0.01451 -0.00030 -0.07799 21 O 0.01314 0.00050 -0.07964 22 O -0.00973 0.03191 -0.03874 23 O -0.03933 -0.11211 -0.19688 24 O -0.06358 0.06478 -0.00331 25 O 0.09320 0.10521 0.01044 26 O 0.17953 -0.03988 0.25756 27 O 0.63550 0.80162 -0.09053 28 O -0.27269 0.65169 -0.06019 29 O 0.00047 -0.01854 -0.34856 30 O -0.00060 0.01634 0.40170 31 O -0.47163 0.00164 -0.66434 32 O 0.47172 0.00222 -0.66458 33 O 0.00753 0.07381 -0.05136 34 O 0.00517 -0.04602 0.44525 35 O -0.04953 0.00140 -0.04230 36 O 0.05013 0.00433 -0.03877 37 O -0.01440 -0.02592 -0.20529 38 O 0.01105 0.18429 0.11411 39 O -0.04592 -0.11952 0.03482 40 O -0.01391 -0.12141 0.02606 41 O 0.00121 0.14429 -0.10451 42 O 0.16684 -0.33972 -0.06940 43 O -0.04520 -0.32099 -0.06662 44 O 0.00058 0.01762 1.63736 45 O 0.00028 -0.01263 1.62125 46 O -0.00049 -0.00563 1.64986 47 Ru 0.00031 0.00582 1.63108 48 Ru -0.00285 0.01108 -2.52414 49 Ru 0.00206 0.03208 0.35285 50 Ru 0.00282 0.04784 -0.33142 51 Ru 0.01240 0.36629 -0.01705 52 Ru -0.02589 0.36638 0.12408 53 Ru 0.00840 0.70225 -1.53560 54 Ru -0.02972 0.02598 -0.25977 55 Ru -0.00134 -0.01829 1.63101 56 Ru 0.00048 0.02223 -2.50542 57 Ru -0.00032 0.02505 0.40522 58 Ru -0.00021 0.01456 -0.32209 59 Ru 0.06246 -0.28621 0.10476 60 Ru -0.03136 -0.16593 -0.02344 61 Ru -0.23991 -1.51393 0.21954 62 Ru 0.00039 0.01425 1.63809 63 Ru 0.00109 -0.03297 -2.50574 64 Ru 0.00026 -0.07157 0.44188 65 Ru -0.00480 -0.00956 -0.35626 66 Ru -0.00218 -0.08782 0.18489 67 Ru 0.02625 -0.33750 0.18444 68 Ru -0.03859 -0.01871 0.15433 69 O 0.02523 0.02761 -0.18732 70 O -0.03189 0.07931 1.73143 71 Ni -0.07219 0.18126 -0.01990 72 Ni -0.04908 -0.12372 -0.07749 73 O 0.33346 -0.06763 0.03431 74 H -0.13081 0.00561 -0.10306 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HRu O O O O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 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 3.199006 0.002477 20.168453 ( 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 0.002995 -0.028981 23.355624 ( 0.0000, 0.0000, 0.0000) 9 O 3.204541 -0.009522 22.727455 ( 0.0000, 0.0000, 0.0000) 10 O 1.252066 1.548620 21.411888 ( 0.0000, 0.0000, 0.0000) 11 O 5.146920 1.550566 21.413403 ( 0.0000, 0.0000, 0.0000) 12 O 0.015478 -0.024509 25.710872 ( 0.0000, 0.0000, 0.0000) 13 O 4.437926 1.565641 24.685550 ( 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 3.198160 3.110752 20.163449 ( 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 0.007629 2.997651 23.363669 ( 0.0000, 0.0000, 0.0000) 23 O 3.205365 3.105801 22.771260 ( 0.0000, 0.0000, 0.0000) 24 O 1.237657 4.656555 21.437288 ( 0.0000, 0.0000, 0.0000) 25 O 5.159816 4.656181 21.439604 ( 0.0000, 0.0000, 0.0000) 26 O -0.042497 3.051513 25.983631 ( 0.0000, 0.0000, 0.0000) 27 O 4.422134 4.714650 24.710035 ( 0.0000, 0.0000, 0.0000) 28 O 1.995537 4.724975 24.707871 ( 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 3.197992 6.212330 20.171849 ( 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 0.005518 6.296690 23.350397 ( 0.0000, 0.0000, 0.0000) 38 O 3.199910 6.214642 22.556782 ( 0.0000, 0.0000, 0.0000) 39 O 1.240996 7.787378 21.396878 ( 0.0000, 0.0000, 0.0000) 40 O 5.156409 7.786831 21.396271 ( 0.0000, 0.0000, 0.0000) 41 O 0.015567 6.352617 25.962171 ( 0.0000, 0.0000, 0.0000) 42 O 4.416036 7.748506 24.707848 ( 0.0000, 0.0000, 0.0000) 43 O 2.005063 7.748743 24.703516 ( 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 0.000638 0.008533 21.407862 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198275 1.558312 21.476495 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208278 -0.012305 24.919435 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012853 1.523809 24.621470 ( 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 0.001117 3.104291 21.441684 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197935 4.625874 21.455422 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.216183 3.222779 24.903646 ( 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 0.001047 6.229471 21.431772 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198240 7.800327 21.446661 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.012814 7.672833 24.748117 ( 0.0000, 0.0000, 0.0000) 69 O 3.155420 3.033215 26.587799 ( 0.0000, 0.0000, 0.0000) 70 O 3.206936 0.033131 26.609583 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.210696 6.225186 24.534002 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.018266 4.674333 24.710443 ( 0.0000, 0.0000, 1.1000) 73 O 1.979460 1.553212 24.671819 ( 0.0000, 0.0000, 0.0000) 74 H 0.694178 3.031130 26.622906 ( 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 07:55:15 -1.44 +inf -534.990165 4 1 +1.0772 iter: 2 07:56:10 -1.33 -1.67 -618.650398 36 1 +0.5216 iter: 3 07:57:04 -1.57 -1.23 -528.239928 36 1 +0.7908 iter: 4 07:57:58 -2.40 -2.20 -527.826216 3 1 +0.4622 iter: 5 07:58:52 -2.81 -2.50 -527.715790 3 1 +0.2580 iter: 6 07:59:46 -3.19 -2.65 -527.705094 3 1 +0.0300 iter: 7 08:00:40 -3.20 -2.65 -527.723586 3 1 +0.1178 iter: 8 08:01:35 -4.01 -2.62 -527.671072 3 1 +0.0227 iter: 9 08:02:29 -4.06 -2.84 -527.665095 3 1 -0.0229 iter: 10 08:03:23 -4.01 -2.91 -527.660597 2 1 -0.0883 iter: 11 08:04:17 -4.36 -3.02 -527.663592 2 1 -0.0526 iter: 12 08:05:11 -4.23 -2.97 -527.661832 2 1 -0.1071 iter: 13 08:06:05 -4.19 -2.97 -527.655767 2 1 -0.0782 iter: 14 08:07:00 -4.33 -3.13 -527.653336 2 1 -0.0700 iter: 15 08:07:54 -4.34 -3.21 -527.652397 3 1 -0.0259 iter: 16 08:08:48 -4.95 -3.28 -527.651327 2 1 -0.0744 iter: 17 08:09:42 -4.67 -3.27 -527.649625 2 1 -0.0384 iter: 18 08:10:36 -4.53 -3.50 -527.649645 2 1 -0.0342 iter: 19 08:11:31 -4.97 -3.55 -527.650196 2 1 -0.0149 iter: 20 08:12:25 -5.25 -3.59 -527.651435 2 1 -0.0190 iter: 21 08:13:19 -5.55 -3.44 -527.650277 2 1 -0.0032 iter: 22 08:14:13 -5.99 -3.69 -527.650384 2 1 +0.0009 iter: 23 08:15:07 -5.79 -3.72 -527.650800 2 1 +0.0123 iter: 24 08:16:02 -5.52 -3.77 -527.651149 2 1 +0.0209 iter: 25 08:16:56 -6.02 -3.80 -527.651595 2 1 +0.0332 iter: 26 08:17:50 -5.77 -3.69 -527.651084 2 1 +0.0202 iter: 27 08:18:44 -5.95 -4.02 -527.651123 2 1 +0.0191 iter: 28 08:19:38 -6.05 -4.11 -527.651108 2 1 +0.0151 Converged after 28 iterations. Dipole moment: (-62.149472, -46.005362, -0.219163) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.018106) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010279) 1 O ( 0.000000, 0.000000, -0.024363) 2 O ( 0.000000, 0.000000, 0.025450) 3 O ( 0.000000, 0.000000, 0.025317) 4 O ( 0.000000, 0.000000, -0.012348) 5 O ( 0.000000, 0.000000, -0.014699) 6 O ( 0.000000, 0.000000, 0.002514) 7 O ( 0.000000, 0.000000, 0.002627) 8 O ( 0.000000, 0.000000, 0.044238) 9 O ( 0.000000, 0.000000, 0.007518) 10 O ( 0.000000, 0.000000, -0.001133) 11 O ( 0.000000, 0.000000, -0.000812) 12 O ( 0.000000, 0.000000, 0.011568) 13 O ( 0.000000, 0.000000, 0.009310) 14 O ( 0.000000, 0.000000, 0.019576) 15 O ( 0.000000, 0.000000, -0.022728) 16 O ( 0.000000, 0.000000, 0.026523) 17 O ( 0.000000, 0.000000, 0.026351) 18 O ( 0.000000, 0.000000, -0.018839) 19 O ( 0.000000, 0.000000, -0.006957) 20 O ( 0.000000, 0.000000, 0.001732) 21 O ( 0.000000, 0.000000, 0.001393) 22 O ( 0.000000, 0.000000, 0.061067) 23 O ( 0.000000, 0.000000, -0.007232) 24 O ( 0.000000, 0.000000, 0.002214) 25 O ( 0.000000, 0.000000, 0.002193) 26 O ( 0.000000, 0.000000, 0.058963) 27 O ( 0.000000, 0.000000, 0.026402) 28 O ( 0.000000, 0.000000, 0.028556) 29 O ( 0.000000, 0.000000, 0.018472) 30 O ( 0.000000, 0.000000, -0.023542) 31 O ( 0.000000, 0.000000, 0.022818) 32 O ( 0.000000, 0.000000, 0.022845) 33 O ( 0.000000, 0.000000, -0.008329) 34 O ( 0.000000, 0.000000, -0.004809) 35 O ( 0.000000, 0.000000, 0.000654) 36 O ( 0.000000, 0.000000, 0.000854) 37 O ( 0.000000, 0.000000, 0.051829) 38 O ( 0.000000, 0.000000, 0.037796) 39 O ( 0.000000, 0.000000, 0.003812) 40 O ( 0.000000, 0.000000, 0.002078) 41 O ( 0.000000, 0.000000, -0.173955) 42 O ( 0.000000, 0.000000, 0.018005) 43 O ( 0.000000, 0.000000, 0.018598) 44 O ( 0.000000, 0.000000, -0.168889) 45 O ( 0.000000, 0.000000, -0.172089) 46 O ( 0.000000, 0.000000, -0.158928) 47 Ru ( 0.000000, 0.000000, 0.300482) 48 Ru ( 0.000000, 0.000000, -0.696340) 49 Ru ( 0.000000, 0.000000, 0.074822) 50 Ru ( 0.000000, 0.000000, -0.004370) 51 Ru ( 0.000000, 0.000000, 0.064679) 52 Ru ( 0.000000, 0.000000, -0.176279) 53 Ru ( 0.000000, 0.000000, -0.066576) 54 Ru ( 0.000000, 0.000000, 0.522972) 55 Ru ( 0.000000, 0.000000, 0.400551) 56 Ru ( 0.000000, 0.000000, -0.662940) 57 Ru ( 0.000000, 0.000000, 0.086877) 58 Ru ( 0.000000, 0.000000, -0.060334) 59 Ru ( 0.000000, 0.000000, -0.088722) 60 Ru ( 0.000000, 0.000000, -0.114218) 61 Ru ( 0.000000, 0.000000, -0.020668) 62 Ru ( 0.000000, 0.000000, 0.357991) 63 Ru ( 0.000000, 0.000000, -0.637406) 64 Ru ( 0.000000, 0.000000, 0.094552) 65 Ru ( 0.000000, 0.000000, -0.079759) 66 Ru ( 0.000000, 0.000000, 0.132311) 67 Ru ( 0.000000, 0.000000, -0.079837) 68 Ru ( 0.000000, 0.000000, -0.664074) 69 O ( 0.000000, 0.000000, -0.041217) 70 O ( 0.000000, 0.000000, -0.067076) 71 Ni ( 0.000000, 0.000000, 0.698524) 72 Ni ( 0.000000, 0.000000, 1.218538) 73 O ( 0.000000, 0.000000, 0.010392) 74 H ( 0.000000, 0.000000, 0.000718) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +395.609590 Potential: -555.001016 External: +0.000000 XC: -392.214536 Entropy (-ST): -0.327750 Local: +24.118729 -------------------------- Free energy: -527.814983 Extrapolated: -527.651108 Dipole-layer corrected work functions: 5.628692, 6.293613 eV Spin contamination: 4.968491 electrons Fermi level: -5.96115 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.01558 0.24937 -6.08425 0.30715 0 341 -5.98637 0.20782 -6.00227 0.23158 0 342 -5.94079 0.13318 -5.98890 0.21176 0 343 -5.92352 0.10674 -5.96134 0.16697 1 340 -6.07705 0.30345 -6.07613 0.30295 1 341 -6.02649 0.26232 -6.04559 0.28135 1 342 -5.98274 0.20209 -5.91794 0.09882 1 343 -5.89640 0.07167 -5.87137 0.04746 No gap Forces in eV/Ang: 0 O -0.00019 0.00433 -0.29309 1 O -0.00153 -0.01098 0.40584 2 O -0.47587 0.00337 -0.68057 3 O 0.47804 0.00467 -0.68127 4 O 0.00429 0.00834 -0.02198 5 O 0.00032 0.06773 0.16050 6 O 0.01342 -0.00142 -0.07663 7 O -0.01385 -0.00164 -0.07428 8 O -0.00548 -0.00604 0.00556 9 O 0.00375 0.00789 0.03478 10 O -0.00373 0.01459 0.00418 11 O 0.00823 0.00799 0.00556 12 O 0.00240 0.00701 0.02615 13 O -0.04616 -0.00106 -0.03648 14 O 0.00116 -0.00985 -0.33878 15 O 0.00060 -0.00279 0.37373 16 O -0.45146 -0.00526 -0.68056 17 O 0.45126 -0.00633 -0.68006 18 O -0.00098 -0.00654 0.01191 19 O 0.00185 -0.09166 0.44728 20 O -0.01193 0.00294 -0.08612 21 O 0.01027 0.00311 -0.08701 22 O -0.00059 0.00834 -0.00919 23 O -0.00030 -0.03687 -0.00503 24 O 0.00311 0.00096 0.01099 25 O -0.00297 0.00604 0.01070 26 O 0.01206 0.00841 0.02640 27 O 0.01645 0.01809 0.02353 28 O -0.03069 0.03289 0.01511 29 O 0.00049 -0.02100 -0.34332 30 O -0.00111 0.01387 0.39894 31 O -0.47062 0.00281 -0.67064 32 O 0.47055 0.00331 -0.67106 33 O 0.00322 0.00515 0.00470 34 O 0.00142 -0.05997 0.49254 35 O -0.04628 -0.00396 -0.04988 36 O 0.04668 -0.00068 -0.04786 37 O -0.00840 -0.07411 0.03799 38 O 0.00449 0.02133 0.02710 39 O 0.01376 -0.01368 0.00592 40 O -0.01472 -0.01296 0.01257 41 O -0.00811 -0.00414 -0.06316 42 O 0.00065 -0.03485 -0.01312 43 O 0.01395 -0.04259 -0.01048 44 O 0.00058 0.01473 1.63308 45 O 0.00011 -0.00851 1.61749 46 O -0.00025 -0.00827 1.64709 47 Ru 0.00018 0.00546 1.62508 48 Ru -0.00275 0.00217 -2.52667 49 Ru 0.00540 0.02806 0.37865 50 Ru 0.00170 0.04762 -0.32597 51 Ru -0.00378 0.02199 0.02244 52 Ru 0.00353 0.04586 0.02375 53 Ru 0.01338 0.03465 0.00895 54 Ru -0.01930 0.00132 -0.01894 55 Ru -0.00119 -0.01749 1.62393 56 Ru 0.00013 0.02639 -2.51101 57 Ru 0.00048 0.01234 0.37688 58 Ru -0.00135 0.03614 -0.32065 59 Ru 0.00399 -0.02528 0.02347 60 Ru 0.00413 0.00371 -0.01242 61 Ru 0.01252 -0.04470 -0.00495 62 Ru 0.00036 0.01468 1.63324 63 Ru 0.00090 -0.02732 -2.51784 64 Ru 0.00425 -0.04573 0.44306 65 Ru -0.00444 -0.03095 -0.36009 66 Ru -0.00498 -0.00265 0.02270 67 Ru 0.00798 -0.05011 0.00783 68 Ru -0.00953 0.00310 -0.05519 69 O 0.00158 -0.02483 -0.01091 70 O 0.00125 0.02427 -0.01822 71 Ni -0.00225 0.02337 0.00330 72 Ni -0.01081 0.02961 0.02586 73 O 0.06488 -0.00259 -0.04392 74 H 0.00891 -0.00110 0.00632 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HRu O O O O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 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 3.199081 0.002582 20.167917 ( 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 0.002844 -0.029128 23.355475 ( 0.0000, 0.0000, 0.0000) 9 O 3.204613 -0.009312 22.727813 ( 0.0000, 0.0000, 0.0000) 10 O 1.251757 1.548888 21.411934 ( 0.0000, 0.0000, 0.0000) 11 O 5.147238 1.550709 21.413452 ( 0.0000, 0.0000, 0.0000) 12 O 0.015306 -0.024374 25.711385 ( 0.0000, 0.0000, 0.0000) 13 O 4.437159 1.565638 24.685164 ( 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 3.198148 3.110636 20.163652 ( 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 0.007668 2.997645 23.363329 ( 0.0000, 0.0000, 0.0000) 23 O 3.205342 3.105086 22.771077 ( 0.0000, 0.0000, 0.0000) 24 O 1.237478 4.656586 21.437574 ( 0.0000, 0.0000, 0.0000) 25 O 5.159997 4.656313 21.439893 ( 0.0000, 0.0000, 0.0000) 26 O -0.042849 3.051427 25.983682 ( 0.0000, 0.0000, 0.0000) 27 O 4.422942 4.715257 24.710247 ( 0.0000, 0.0000, 0.0000) 28 O 1.994877 4.725841 24.708084 ( 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 3.198051 6.212435 20.171948 ( 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 0.005428 6.296198 23.350274 ( 0.0000, 0.0000, 0.0000) 38 O 3.200007 6.215037 22.557001 ( 0.0000, 0.0000, 0.0000) 39 O 1.240973 7.787136 21.397047 ( 0.0000, 0.0000, 0.0000) 40 O 5.156351 7.786593 21.396531 ( 0.0000, 0.0000, 0.0000) 41 O 0.015472 6.352666 25.961496 ( 0.0000, 0.0000, 0.0000) 42 O 4.416402 7.747920 24.707605 ( 0.0000, 0.0000, 0.0000) 43 O 2.005001 7.748146 24.703318 ( 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 0.000645 0.009036 21.407767 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198243 1.559242 21.476662 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208461 -0.011151 24.919051 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012859 1.523779 24.621166 ( 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 0.001260 3.104022 21.441971 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197883 4.625546 21.455367 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.215917 3.221068 24.903411 ( 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 0.000972 6.229282 21.432169 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198343 7.799703 21.447061 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.012650 7.672812 24.747788 ( 0.0000, 0.0000, 0.0000) 69 O 3.155474 3.032668 26.587640 ( 0.0000, 0.0000, 0.0000) 70 O 3.206988 0.033579 26.609765 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.210668 6.225506 24.533967 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.018246 4.674497 24.710793 ( 0.0000, 0.0000, 1.1000) 73 O 1.980507 1.553092 24.671283 ( 0.0000, 0.0000, 0.0000) 74 H 0.694690 3.031110 26.623342 ( 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 08:22:06 -3.63 +inf -528.034854 3 1 +0.1651 iter: 2 08:23:00 -2.75 -2.30 -531.310021 3 1 +0.2107 iter: 3 08:23:54 -2.99 -1.84 -527.660211 2 1 +0.0485 iter: 4 08:24:48 -3.70 -3.17 -527.655646 2 1 +0.0269 iter: 5 08:25:43 -3.94 -3.38 -527.651817 2 1 +0.0251 iter: 6 08:26:37 -5.01 -3.65 -527.651950 2 1 +0.0012 iter: 7 08:27:31 -4.96 -3.62 -527.651027 2 1 +0.0175 iter: 8 08:28:25 -5.52 -3.88 -527.650868 2 1 +0.0168 iter: 9 08:29:19 -5.69 -4.00 -527.651138 2 1 +0.0162 iter: 10 08:30:14 -5.83 -4.09 -527.651271 2 1 +0.0109 iter: 11 08:31:08 -6.45 -4.13 -527.651371 2 1 +0.0156 Converged after 11 iterations. Dipole moment: (-62.099633, -46.162328, -0.219014) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.012921) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009983) 1 O ( 0.000000, 0.000000, -0.024471) 2 O ( 0.000000, 0.000000, 0.025058) 3 O ( 0.000000, 0.000000, 0.024928) 4 O ( 0.000000, 0.000000, -0.012221) 5 O ( 0.000000, 0.000000, -0.014576) 6 O ( 0.000000, 0.000000, 0.002472) 7 O ( 0.000000, 0.000000, 0.002584) 8 O ( 0.000000, 0.000000, 0.043915) 9 O ( 0.000000, 0.000000, 0.007818) 10 O ( 0.000000, 0.000000, -0.001048) 11 O ( 0.000000, 0.000000, -0.000731) 12 O ( 0.000000, 0.000000, 0.011293) 13 O ( 0.000000, 0.000000, 0.009333) 14 O ( 0.000000, 0.000000, 0.019239) 15 O ( 0.000000, 0.000000, -0.022894) 16 O ( 0.000000, 0.000000, 0.026224) 17 O ( 0.000000, 0.000000, 0.026050) 18 O ( 0.000000, 0.000000, -0.018802) 19 O ( 0.000000, 0.000000, -0.006803) 20 O ( 0.000000, 0.000000, 0.001701) 21 O ( 0.000000, 0.000000, 0.001357) 22 O ( 0.000000, 0.000000, 0.060792) 23 O ( 0.000000, 0.000000, -0.006984) 24 O ( 0.000000, 0.000000, 0.002283) 25 O ( 0.000000, 0.000000, 0.002263) 26 O ( 0.000000, 0.000000, 0.058849) 27 O ( 0.000000, 0.000000, 0.026476) 28 O ( 0.000000, 0.000000, 0.028581) 29 O ( 0.000000, 0.000000, 0.018132) 30 O ( 0.000000, 0.000000, -0.023612) 31 O ( 0.000000, 0.000000, 0.022417) 32 O ( 0.000000, 0.000000, 0.022441) 33 O ( 0.000000, 0.000000, -0.008347) 34 O ( 0.000000, 0.000000, -0.004743) 35 O ( 0.000000, 0.000000, 0.000586) 36 O ( 0.000000, 0.000000, 0.000786) 37 O ( 0.000000, 0.000000, 0.051943) 38 O ( 0.000000, 0.000000, 0.037800) 39 O ( 0.000000, 0.000000, 0.003819) 40 O ( 0.000000, 0.000000, 0.002083) 41 O ( 0.000000, 0.000000, -0.171551) 42 O ( 0.000000, 0.000000, 0.018238) 43 O ( 0.000000, 0.000000, 0.018863) 44 O ( 0.000000, 0.000000, -0.168643) 45 O ( 0.000000, 0.000000, -0.172123) 46 O ( 0.000000, 0.000000, -0.158670) 47 Ru ( 0.000000, 0.000000, 0.294396) 48 Ru ( 0.000000, 0.000000, -0.695577) 49 Ru ( 0.000000, 0.000000, 0.073630) 50 Ru ( 0.000000, 0.000000, -0.004893) 51 Ru ( 0.000000, 0.000000, 0.064794) 52 Ru ( 0.000000, 0.000000, -0.173726) 53 Ru ( 0.000000, 0.000000, -0.067702) 54 Ru ( 0.000000, 0.000000, 0.520537) 55 Ru ( 0.000000, 0.000000, 0.398676) 56 Ru ( 0.000000, 0.000000, -0.662961) 57 Ru ( 0.000000, 0.000000, 0.086638) 58 Ru ( 0.000000, 0.000000, -0.060488) 59 Ru ( 0.000000, 0.000000, -0.087711) 60 Ru ( 0.000000, 0.000000, -0.115398) 61 Ru ( 0.000000, 0.000000, -0.021809) 62 Ru ( 0.000000, 0.000000, 0.354280) 63 Ru ( 0.000000, 0.000000, -0.634419) 64 Ru ( 0.000000, 0.000000, 0.094568) 65 Ru ( 0.000000, 0.000000, -0.079683) 66 Ru ( 0.000000, 0.000000, 0.133024) 67 Ru ( 0.000000, 0.000000, -0.079696) 68 Ru ( 0.000000, 0.000000, -0.657158) 69 O ( 0.000000, 0.000000, -0.041902) 70 O ( 0.000000, 0.000000, -0.067839) 71 Ni ( 0.000000, 0.000000, 0.699497) 72 Ni ( 0.000000, 0.000000, 1.218339) 73 O ( 0.000000, 0.000000, 0.010392) 74 H ( 0.000000, 0.000000, 0.000713) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +396.585354 Potential: -555.958465 External: +0.000000 XC: -392.232967 Entropy (-ST): -0.328091 Local: +24.118753 -------------------------- Free energy: -527.815416 Extrapolated: -527.651371 Dipole-layer corrected work functions: 5.628387, 6.292856 eV Spin contamination: 4.953589 electrons Fermi level: -5.96062 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.01586 0.25038 -6.08398 0.30727 0 341 -5.98695 0.20956 -6.00129 0.23094 0 342 -5.93821 0.12992 -5.98780 0.21088 0 343 -5.92556 0.11051 -5.96110 0.16747 1 340 -6.07716 0.30380 -6.07535 0.30281 1 341 -6.02557 0.26189 -6.04599 0.28216 1 342 -5.98155 0.20105 -5.91623 0.09718 1 343 -5.89592 0.07172 -5.87127 0.04781 No gap Forces in eV/Ang: 0 O -0.00012 0.00450 -0.29840 1 O -0.00151 -0.01109 0.40230 2 O -0.48450 0.00433 -0.67271 3 O 0.48665 0.00564 -0.67347 4 O 0.00228 0.01028 -0.06064 5 O 0.00149 0.05978 0.16728 6 O 0.01082 -0.00159 -0.08389 7 O -0.01121 -0.00272 -0.08153 8 O -0.00073 0.01134 0.00959 9 O 0.00150 -0.00637 0.03921 10 O -0.02316 0.01428 -0.00424 11 O 0.02718 0.00331 -0.00492 12 O 0.00548 -0.00113 0.02064 13 O -0.07951 0.01891 -0.01045 14 O 0.00124 -0.01216 -0.34201 15 O 0.00058 -0.00400 0.37877 16 O -0.46036 -0.00590 -0.67331 17 O 0.46015 -0.00704 -0.67295 18 O 0.00136 -0.01267 0.02935 19 O 0.00004 -0.08235 0.43544 20 O -0.01570 0.00241 -0.08237 21 O 0.01392 0.00362 -0.08338 22 O -0.00026 0.00524 -0.00277 23 O -0.00067 -0.04261 -0.03947 24 O -0.00070 0.01060 0.00660 25 O 0.00385 0.02123 0.00485 26 O 0.02008 -0.00135 0.02141 27 O 0.07043 0.08113 0.01136 28 O -0.05731 0.09565 0.00228 29 O 0.00076 -0.01881 -0.34943 30 O -0.00113 0.01523 0.40104 31 O -0.47881 0.00253 -0.66311 32 O 0.47872 0.00298 -0.66352 33 O 0.00145 0.01672 0.00732 34 O 0.00306 -0.06108 0.48126 35 O -0.04661 -0.00298 -0.05554 36 O 0.04662 0.00021 -0.05181 37 O -0.00247 -0.07126 0.00367 38 O 0.00015 0.04788 0.02529 39 O 0.01532 -0.02138 -0.00320 40 O -0.02139 -0.02266 0.00068 41 O -0.00431 0.01481 -0.05372 42 O 0.03292 -0.07804 -0.00448 43 O -0.00032 -0.08990 -0.00411 44 O 0.00057 0.01622 1.63179 45 O 0.00016 -0.00745 1.61368 46 O -0.00020 -0.01085 1.64450 47 Ru 0.00017 0.00406 1.64221 48 Ru -0.00265 -0.00105 -2.52243 49 Ru 0.00484 0.02951 0.37988 50 Ru 0.00134 0.04863 -0.33532 51 Ru -0.00098 -0.00343 0.00569 52 Ru 0.00578 0.00686 -0.00374 53 Ru 0.00041 0.00056 -0.01581 54 Ru -0.02089 0.00881 0.00614 55 Ru -0.00132 -0.01663 1.63831 56 Ru 0.00022 0.02788 -2.50983 57 Ru 0.00148 0.01300 0.37020 58 Ru -0.00136 0.03462 -0.31634 59 Ru -0.00179 -0.00498 0.00262 60 Ru 0.00486 0.00522 -0.01060 61 Ru 0.02283 -0.00464 0.00345 62 Ru 0.00036 0.01533 1.64895 63 Ru 0.00091 -0.02550 -2.51202 64 Ru 0.00343 -0.04709 0.44226 65 Ru -0.00349 -0.03012 -0.35564 66 Ru 0.00166 0.00311 0.00332 67 Ru 0.00285 -0.01568 -0.01961 68 Ru -0.00200 0.00819 -0.02478 69 O 0.00548 0.00868 0.00584 70 O -0.00258 -0.00198 0.03171 71 Ni -0.00556 0.01559 0.00255 72 Ni -0.01740 0.02780 0.02407 73 O 0.10590 0.01193 -0.01676 74 H -0.02010 -0.00102 -0.01870 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HRu O O O O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 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 3.200806 0.005065 20.155912 ( 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 -0.000594 -0.032697 23.352248 ( 0.0000, 0.0000, 0.0000) 9 O 3.206235 -0.004594 22.736246 ( 0.0000, 0.0000, 0.0000) 10 O 1.244812 1.555003 21.413047 ( 0.0000, 0.0000, 0.0000) 11 O 5.154451 1.553980 21.414662 ( 0.0000, 0.0000, 0.0000) 12 O 0.011492 -0.021056 25.723472 ( 0.0000, 0.0000, 0.0000) 13 O 4.419715 1.565339 24.676227 ( 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 3.197865 3.107971 20.168258 ( 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 0.008564 2.997360 23.355357 ( 0.0000, 0.0000, 0.0000) 23 O 3.204874 3.088879 22.767147 ( 0.0000, 0.0000, 0.0000) 24 O 1.233423 4.657237 21.444082 ( 0.0000, 0.0000, 0.0000) 25 O 5.164117 4.659250 21.446469 ( 0.0000, 0.0000, 0.0000) 26 O -0.051021 3.049660 25.984823 ( 0.0000, 0.0000, 0.0000) 27 O 4.441087 4.728940 24.715151 ( 0.0000, 0.0000, 0.0000) 28 O 1.979828 4.745331 24.713018 ( 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 3.199413 6.214746 20.174086 ( 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 0.003357 6.284667 23.347259 ( 0.0000, 0.0000, 0.0000) 38 O 3.202265 6.223952 22.561969 ( 0.0000, 0.0000, 0.0000) 39 O 1.240466 7.781698 21.400856 ( 0.0000, 0.0000, 0.0000) 40 O 5.155058 7.781231 21.402464 ( 0.0000, 0.0000, 0.0000) 41 O 0.013274 6.353702 25.945698 ( 0.0000, 0.0000, 0.0000) 42 O 4.424630 7.734756 24.702208 ( 0.0000, 0.0000, 0.0000) 43 O 2.003566 7.734748 24.698944 ( 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 0.000827 0.020654 21.405693 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197524 1.580638 21.480659 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.212686 0.015303 24.910376 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013014 1.523047 24.614237 ( 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 0.004533 3.097811 21.448669 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196708 4.618070 21.454126 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.209703 3.181924 24.898014 ( 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 6.224947 21.441281 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200745 7.785291 21.456360 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.008873 7.672445 24.739983 ( 0.0000, 0.0000, 0.0000) 69 O 3.156575 3.020089 26.583961 ( 0.0000, 0.0000, 0.0000) 70 O 3.208191 0.043945 26.613585 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.210019 6.232839 24.533188 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.017848 4.678313 24.719262 ( 0.0000, 0.0000, 1.1000) 73 O 2.004217 1.550417 24.659050 ( 0.0000, 0.0000, 0.0000) 74 H 0.706601 3.030631 26.633467 ( 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 08:33:35 -1.42 +inf -528.017082 3 1 -0.1392 iter: 2 08:34:29 -2.24 -2.31 -528.160285 4 1 +0.1058 iter: 3 08:35:24 -2.81 -2.23 -527.919931 3 1 -0.0436 iter: 4 08:36:18 -3.20 -2.30 -527.642493 2 1 -0.0213 iter: 5 08:37:12 -3.48 -2.59 -527.583528 3 1 -0.0184 iter: 6 08:38:06 -3.47 -2.74 -527.558511 3 1 -0.0039 iter: 7 08:39:00 -3.53 -2.88 -527.544766 2 1 +0.0257 iter: 8 08:39:55 -4.02 -2.95 -527.547931 2 1 -0.0159 iter: 9 08:40:49 -4.31 -2.88 -527.541139 2 1 +0.0403 iter: 10 08:41:43 -4.49 -2.98 -527.535652 2 1 +0.0261 iter: 11 08:42:37 -4.25 -3.09 -527.532542 2 1 +0.0288 iter: 12 08:43:32 -4.10 -3.17 -527.531904 2 1 +0.0102 iter: 13 08:44:26 -4.52 -3.18 -527.533364 2 1 +0.0488 iter: 14 08:45:20 -4.48 -3.16 -527.529874 2 1 +0.0216 iter: 15 08:46:14 -4.24 -3.37 -527.529960 2 1 +0.0255 iter: 16 08:47:09 -4.49 -3.44 -527.530221 2 1 +0.0171 iter: 17 08:48:03 -4.90 -3.42 -527.531728 2 1 +0.0391 iter: 18 08:48:57 -5.26 -3.33 -527.530244 2 1 +0.0231 iter: 19 08:49:51 -5.28 -3.50 -527.530315 2 1 +0.0246 iter: 20 08:50:45 -5.44 -3.51 -527.530403 2 1 +0.0228 iter: 21 08:51:39 -5.74 -3.54 -527.530689 2 1 +0.0302 iter: 22 08:52:34 -5.94 -3.50 -527.530277 2 1 +0.0223 iter: 23 08:53:28 -5.72 -3.56 -527.530058 2 1 +0.0240 iter: 24 08:54:22 -5.51 -3.63 -527.529910 2 1 +0.0214 iter: 25 08:55:16 -5.69 -3.65 -527.530241 2 1 +0.0319 iter: 26 08:56:10 -5.71 -3.59 -527.529638 2 1 +0.0216 iter: 27 08:57:05 -5.46 -3.76 -527.529486 2 1 +0.0222 iter: 28 08:57:59 -5.36 -3.87 -527.529384 2 1 +0.0186 iter: 29 08:58:53 -5.65 -3.89 -527.529709 2 1 +0.0310 iter: 30 08:59:47 -5.74 -3.80 -527.529290 2 1 +0.0210 iter: 31 09:00:41 -5.67 -3.98 -527.529249 2 1 +0.0219 iter: 32 09:01:36 -5.97 -3.99 -527.529204 2 1 +0.0208 iter: 33 09:02:30 -6.28 -3.96 -527.529478 2 1 +0.0295 iter: 34 09:03:24 -6.50 -3.85 -527.529170 2 1 +0.0221 iter: 35 09:04:18 -6.60 -4.01 -527.529151 2 1 +0.0227 Converged after 35 iterations. Dipole moment: (-60.930849, -49.719676, -0.230146) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.023190) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010587) 1 O ( 0.000000, 0.000000, -0.024258) 2 O ( 0.000000, 0.000000, 0.025444) 3 O ( 0.000000, 0.000000, 0.025363) 4 O ( 0.000000, 0.000000, -0.011730) 5 O ( 0.000000, 0.000000, -0.015578) 6 O ( 0.000000, 0.000000, 0.002548) 7 O ( 0.000000, 0.000000, 0.002615) 8 O ( 0.000000, 0.000000, 0.050801) 9 O ( 0.000000, 0.000000, 0.014736) 10 O ( 0.000000, 0.000000, -0.001297) 11 O ( 0.000000, 0.000000, -0.000919) 12 O ( 0.000000, 0.000000, 0.013086) 13 O ( 0.000000, 0.000000, 0.010924) 14 O ( 0.000000, 0.000000, 0.020277) 15 O ( 0.000000, 0.000000, -0.021812) 16 O ( 0.000000, 0.000000, 0.026388) 17 O ( 0.000000, 0.000000, 0.026165) 18 O ( 0.000000, 0.000000, -0.021591) 19 O ( 0.000000, 0.000000, -0.006993) 20 O ( 0.000000, 0.000000, 0.001877) 21 O ( 0.000000, 0.000000, 0.001497) 22 O ( 0.000000, 0.000000, 0.064924) 23 O ( 0.000000, 0.000000, -0.003725) 24 O ( 0.000000, 0.000000, 0.002455) 25 O ( 0.000000, 0.000000, 0.002548) 26 O ( 0.000000, 0.000000, 0.059322) 27 O ( 0.000000, 0.000000, 0.027934) 28 O ( 0.000000, 0.000000, 0.028921) 29 O ( 0.000000, 0.000000, 0.018670) 30 O ( 0.000000, 0.000000, -0.022781) 31 O ( 0.000000, 0.000000, 0.022325) 32 O ( 0.000000, 0.000000, 0.022330) 33 O ( 0.000000, 0.000000, -0.010331) 34 O ( 0.000000, 0.000000, -0.005103) 35 O ( 0.000000, 0.000000, 0.000462) 36 O ( 0.000000, 0.000000, 0.000697) 37 O ( 0.000000, 0.000000, 0.053190) 38 O ( 0.000000, 0.000000, 0.040637) 39 O ( 0.000000, 0.000000, 0.003682) 40 O ( 0.000000, 0.000000, 0.001527) 41 O ( 0.000000, 0.000000, -0.168855) 42 O ( 0.000000, 0.000000, 0.021086) 43 O ( 0.000000, 0.000000, 0.022122) 44 O ( 0.000000, 0.000000, -0.169678) 45 O ( 0.000000, 0.000000, -0.172702) 46 O ( 0.000000, 0.000000, -0.159285) 47 Ru ( 0.000000, 0.000000, 0.297606) 48 Ru ( 0.000000, 0.000000, -0.696141) 49 Ru ( 0.000000, 0.000000, 0.068238) 50 Ru ( 0.000000, 0.000000, -0.001005) 51 Ru ( 0.000000, 0.000000, 0.057751) 52 Ru ( 0.000000, 0.000000, -0.170309) 53 Ru ( 0.000000, 0.000000, -0.090477) 54 Ru ( 0.000000, 0.000000, 0.602211) 55 Ru ( 0.000000, 0.000000, 0.403062) 56 Ru ( 0.000000, 0.000000, -0.661364) 57 Ru ( 0.000000, 0.000000, 0.087252) 58 Ru ( 0.000000, 0.000000, -0.061608) 59 Ru ( 0.000000, 0.000000, -0.093572) 60 Ru ( 0.000000, 0.000000, -0.117910) 61 Ru ( 0.000000, 0.000000, -0.041544) 62 Ru ( 0.000000, 0.000000, 0.351808) 63 Ru ( 0.000000, 0.000000, -0.638486) 64 Ru ( 0.000000, 0.000000, 0.093549) 65 Ru ( 0.000000, 0.000000, -0.077448) 66 Ru ( 0.000000, 0.000000, 0.129945) 67 Ru ( 0.000000, 0.000000, -0.060318) 68 Ru ( 0.000000, 0.000000, -0.673689) 69 O ( 0.000000, 0.000000, -0.051706) 70 O ( 0.000000, 0.000000, -0.085202) 71 Ni ( 0.000000, 0.000000, 0.691869) 72 Ni ( 0.000000, 0.000000, 1.194683) 73 O ( 0.000000, 0.000000, 0.011265) 74 H ( 0.000000, 0.000000, 0.000702) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +392.905030 Potential: -552.898105 External: +0.000000 XC: -391.530758 Entropy (-ST): -0.329826 Local: +24.159595 -------------------------- Free energy: -527.694064 Extrapolated: -527.529151 Dipole-layer corrected work functions: 5.627497, 6.325741 eV Spin contamination: 5.035297 electrons Fermi level: -5.97662 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.03945 0.25948 -6.09420 0.30435 0 341 -5.99310 0.19389 -6.00813 0.21752 0 342 -5.96438 0.14637 -6.00170 0.20761 0 343 -5.95090 0.12472 -5.97768 0.16844 1 340 -6.08953 0.30179 -6.09259 0.30349 1 341 -6.04292 0.26339 -6.06416 0.28402 1 342 -5.99203 0.19215 -5.93418 0.09989 1 343 -5.91559 0.07594 -5.88716 0.04772 No gap Forces in eV/Ang: 0 O 0.00016 0.00170 -0.29633 1 O -0.00248 -0.00868 0.38246 2 O -0.47967 0.00356 -0.67636 3 O 0.48154 0.00479 -0.67698 4 O -0.03025 -0.07814 0.39160 5 O 0.00128 0.08997 0.15494 6 O 0.01706 0.00241 -0.08466 7 O -0.01592 -0.00007 -0.07959 8 O 0.03031 0.06025 0.06567 9 O -0.01002 -0.06800 -0.13914 10 O 0.19890 -0.00816 0.01119 11 O -0.20167 0.03926 -0.00592 12 O 0.02971 -0.00696 -0.20663 13 O 0.41903 0.03129 -0.14164 14 O 0.00071 -0.00673 -0.33649 15 O 0.00039 -0.00050 0.38915 16 O -0.45614 -0.00712 -0.67472 17 O 0.45629 -0.00801 -0.67431 18 O 0.00059 0.08949 -0.17013 19 O 0.00944 -0.09908 0.46421 20 O -0.01114 0.00517 -0.08255 21 O 0.00972 0.00656 -0.08135 22 O -0.01449 -0.07571 0.20414 23 O -0.03546 0.19368 0.18298 24 O 0.12536 -0.03744 -0.03565 25 O -0.13740 -0.08857 -0.04183 26 O 0.77562 -0.04116 0.61363 27 O -0.46679 -0.43146 0.10002 28 O 0.31972 -0.51624 0.05212 29 O 0.00122 -0.01581 -0.34068 30 O -0.00155 0.00792 0.40656 31 O -0.47548 0.00379 -0.66653 32 O 0.47530 0.00425 -0.66711 33 O 0.00057 -0.08464 0.05128 34 O -0.00297 -0.05856 0.52373 35 O -0.04579 -0.00747 -0.06067 36 O 0.04654 -0.00351 -0.05771 37 O 0.00978 -0.01792 0.15196 38 O -0.00647 -0.28425 -0.03943 39 O -0.00653 0.08072 0.01229 40 O 0.07963 0.08561 0.00059 41 O 0.00110 -0.06804 0.09219 42 O -0.16204 0.28704 0.03612 43 O 0.01189 0.36546 0.05570 44 O 0.00052 0.01603 1.63745 45 O -0.00024 -0.00418 1.62318 46 O -0.00005 -0.01574 1.65436 47 Ru 0.00002 0.00139 1.63908 48 Ru -0.00174 -0.00703 -2.52161 49 Ru 0.00897 0.03263 0.42880 50 Ru -0.00285 0.05947 -0.31735 51 Ru -0.01697 -0.44523 0.01819 52 Ru 0.03843 -0.58598 -0.11535 53 Ru 0.00754 -0.92332 0.28764 54 Ru -0.03623 0.01569 0.20867 55 Ru -0.00089 -0.01571 1.62888 56 Ru -0.00002 0.02537 -2.51228 57 Ru 0.00229 -0.00260 0.33792 58 Ru -0.00307 0.04276 -0.30917 59 Ru -0.08613 0.29542 -0.12256 60 Ru 0.04645 0.21995 0.03602 61 Ru 0.24563 1.30440 -0.05387 62 Ru 0.00033 0.01842 1.64612 63 Ru 0.00088 -0.01544 -2.51818 64 Ru 0.00664 -0.02110 0.44827 65 Ru -0.00363 -0.05809 -0.34748 66 Ru 0.01979 0.10114 -0.10594 67 Ru -0.03632 0.49596 -0.23481 68 Ru 0.07666 0.01263 -0.05163 69 O 0.00181 -0.01064 0.10868 70 O 0.01709 -0.02528 -0.43575 71 Ni 0.06437 -0.24467 0.02867 72 Ni -0.04516 0.10838 -0.00246 73 O -0.58065 0.09534 -0.09298 74 H -0.72457 0.01670 -0.62049 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HRu O O O O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 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 3.199246 0.002829 20.166999 ( 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 0.002605 -0.029644 23.355348 ( 0.0000, 0.0000, 0.0000) 9 O 3.204748 -0.008813 22.728779 ( 0.0000, 0.0000, 0.0000) 10 O 1.251297 1.549529 21.412060 ( 0.0000, 0.0000, 0.0000) 11 O 5.147802 1.551049 21.413570 ( 0.0000, 0.0000, 0.0000) 12 O 0.015230 -0.023858 25.712817 ( 0.0000, 0.0000, 0.0000) 13 O 4.435628 1.565639 24.684004 ( 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 3.198130 3.110440 20.164003 ( 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 0.007742 2.997136 23.362644 ( 0.0000, 0.0000, 0.0000) 23 O 3.205305 3.103423 22.770974 ( 0.0000, 0.0000, 0.0000) 24 O 1.237239 4.656603 21.438089 ( 0.0000, 0.0000, 0.0000) 25 O 5.160232 4.656543 21.440396 ( 0.0000, 0.0000, 0.0000) 26 O -0.043146 3.051202 25.984644 ( 0.0000, 0.0000, 0.0000) 27 O 4.424451 4.716128 24.710996 ( 0.0000, 0.0000, 0.0000) 28 O 1.993247 4.727346 24.708705 ( 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 3.198188 6.212612 20.172353 ( 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 0.005286 6.294723 23.350369 ( 0.0000, 0.0000, 0.0000) 38 O 3.200224 6.215826 22.557549 ( 0.0000, 0.0000, 0.0000) 39 O 1.241045 7.786711 21.397215 ( 0.0000, 0.0000, 0.0000) 40 O 5.156215 7.786202 21.396979 ( 0.0000, 0.0000, 0.0000) 41 O 0.015223 6.352498 25.959502 ( 0.0000, 0.0000, 0.0000) 42 O 4.417130 7.746792 24.707237 ( 0.0000, 0.0000, 0.0000) 43 O 2.004979 7.747002 24.703090 ( 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 0.000717 0.009831 21.407554 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198265 1.560843 21.477141 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208838 -0.009304 24.917680 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012833 1.523740 24.620960 ( 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 0.001525 3.103714 21.442566 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197831 4.625013 21.455216 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.215389 3.218321 24.902946 ( 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 0.000860 6.228909 21.432753 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198580 7.798732 21.447715 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.012367 7.673054 24.746587 ( 0.0000, 0.0000, 0.0000) 69 O 3.155308 3.031407 26.587318 ( 0.0000, 0.0000, 0.0000) 70 O 3.207037 0.034769 26.609745 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.210547 6.226104 24.534001 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.018105 4.675184 24.712645 ( 0.0000, 0.0000, 1.1000) 73 O 1.982669 1.552912 24.670034 ( 0.0000, 0.0000, 0.0000) 74 H 0.695498 3.031048 26.623976 ( 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 09:06:46 -1.49 +inf -528.555053 4 1 -0.1677 iter: 2 09:07:40 -2.09 -2.19 -532.837007 4 1 +0.3072 iter: 3 09:08:34 -2.60 -1.70 -527.930480 3 1 -0.0974 iter: 4 09:09:29 -3.33 -2.41 -527.782018 3 1 -0.1376 iter: 5 09:10:23 -3.35 -2.56 -527.685164 3 1 -0.1346 iter: 6 09:11:17 -3.37 -2.81 -527.657529 3 1 -0.1051 iter: 7 09:12:11 -3.71 -2.90 -527.661393 2 1 -0.1664 iter: 8 09:13:05 -4.08 -2.91 -527.661569 3 1 -0.1222 iter: 9 09:13:59 -4.45 -2.94 -527.655341 2 1 -0.1377 iter: 10 09:14:54 -4.44 -3.05 -527.653871 2 1 -0.1249 iter: 11 09:15:48 -4.25 -3.11 -527.655043 2 1 -0.1075 iter: 12 09:16:42 -4.75 -3.14 -527.656149 2 1 -0.0615 iter: 13 09:17:36 -4.48 -3.13 -527.654802 2 1 -0.1116 iter: 14 09:18:30 -4.05 -3.15 -527.651925 2 1 -0.0881 iter: 15 09:19:25 -4.22 -3.35 -527.651633 2 1 -0.0806 iter: 16 09:20:19 -4.48 -3.40 -527.656264 3 1 -0.0096 iter: 17 09:21:13 -5.08 -3.23 -527.651109 2 1 -0.0685 iter: 18 09:22:07 -5.56 -3.49 -527.650885 2 1 -0.0580 iter: 19 09:23:01 -5.59 -3.55 -527.650700 2 1 -0.0543 iter: 20 09:23:55 -5.59 -3.62 -527.650895 2 1 -0.0408 iter: 21 09:24:50 -5.93 -3.64 -527.650797 2 1 -0.0607 iter: 22 09:25:44 -5.63 -3.57 -527.650701 2 1 -0.0379 iter: 23 09:26:38 -5.49 -3.73 -527.650466 2 1 -0.0435 iter: 24 09:27:32 -5.48 -3.86 -527.650590 2 1 -0.0359 iter: 25 09:28:26 -5.68 -3.87 -527.650260 2 1 -0.0504 iter: 26 09:29:20 -5.87 -4.00 -527.650344 2 1 -0.0406 iter: 27 09:30:15 -5.99 -4.13 -527.650310 2 1 -0.0430 iter: 28 09:31:09 -6.19 -4.20 -527.650418 2 1 -0.0399 Converged after 28 iterations. Dipole moment: (-62.034307, -46.473426, -0.220743) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.056376) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009945) 1 O ( 0.000000, 0.000000, -0.024868) 2 O ( 0.000000, 0.000000, 0.023938) 3 O ( 0.000000, 0.000000, 0.023815) 4 O ( 0.000000, 0.000000, -0.011931) 5 O ( 0.000000, 0.000000, -0.014185) 6 O ( 0.000000, 0.000000, 0.002325) 7 O ( 0.000000, 0.000000, 0.002432) 8 O ( 0.000000, 0.000000, 0.044740) 9 O ( 0.000000, 0.000000, 0.008102) 10 O ( 0.000000, 0.000000, -0.001531) 11 O ( 0.000000, 0.000000, -0.001189) 12 O ( 0.000000, 0.000000, 0.012867) 13 O ( 0.000000, 0.000000, 0.009786) 14 O ( 0.000000, 0.000000, 0.018916) 15 O ( 0.000000, 0.000000, -0.023053) 16 O ( 0.000000, 0.000000, 0.024549) 17 O ( 0.000000, 0.000000, 0.024383) 18 O ( 0.000000, 0.000000, -0.018906) 19 O ( 0.000000, 0.000000, -0.006219) 20 O ( 0.000000, 0.000000, 0.001593) 21 O ( 0.000000, 0.000000, 0.001244) 22 O ( 0.000000, 0.000000, 0.060824) 23 O ( 0.000000, 0.000000, -0.007274) 24 O ( 0.000000, 0.000000, 0.001986) 25 O ( 0.000000, 0.000000, 0.002013) 26 O ( 0.000000, 0.000000, 0.059333) 27 O ( 0.000000, 0.000000, 0.025872) 28 O ( 0.000000, 0.000000, 0.027883) 29 O ( 0.000000, 0.000000, 0.017449) 30 O ( 0.000000, 0.000000, -0.023838) 31 O ( 0.000000, 0.000000, 0.021076) 32 O ( 0.000000, 0.000000, 0.021098) 33 O ( 0.000000, 0.000000, -0.008341) 34 O ( 0.000000, 0.000000, -0.004340) 35 O ( 0.000000, 0.000000, 0.000483) 36 O ( 0.000000, 0.000000, 0.000692) 37 O ( 0.000000, 0.000000, 0.051458) 38 O ( 0.000000, 0.000000, 0.037071) 39 O ( 0.000000, 0.000000, 0.003376) 40 O ( 0.000000, 0.000000, 0.001620) 41 O ( 0.000000, 0.000000, -0.173816) 42 O ( 0.000000, 0.000000, 0.018531) 43 O ( 0.000000, 0.000000, 0.019150) 44 O ( 0.000000, 0.000000, -0.167911) 45 O ( 0.000000, 0.000000, -0.170618) 46 O ( 0.000000, 0.000000, -0.156966) 47 Ru ( 0.000000, 0.000000, 0.283666) 48 Ru ( 0.000000, 0.000000, -0.690795) 49 Ru ( 0.000000, 0.000000, 0.069453) 50 Ru ( 0.000000, 0.000000, 0.002076) 51 Ru ( 0.000000, 0.000000, 0.049676) 52 Ru ( 0.000000, 0.000000, -0.173121) 53 Ru ( 0.000000, 0.000000, -0.068864) 54 Ru ( 0.000000, 0.000000, 0.543253) 55 Ru ( 0.000000, 0.000000, 0.374766) 56 Ru ( 0.000000, 0.000000, -0.653250) 57 Ru ( 0.000000, 0.000000, 0.085013) 58 Ru ( 0.000000, 0.000000, -0.058386) 59 Ru ( 0.000000, 0.000000, -0.093808) 60 Ru ( 0.000000, 0.000000, -0.117552) 61 Ru ( 0.000000, 0.000000, -0.021245) 62 Ru ( 0.000000, 0.000000, 0.328204) 63 Ru ( 0.000000, 0.000000, -0.628481) 64 Ru ( 0.000000, 0.000000, 0.091290) 65 Ru ( 0.000000, 0.000000, -0.073971) 66 Ru ( 0.000000, 0.000000, 0.128471) 67 Ru ( 0.000000, 0.000000, -0.075191) 68 Ru ( 0.000000, 0.000000, -0.665886) 69 O ( 0.000000, 0.000000, -0.040841) 70 O ( 0.000000, 0.000000, -0.068769) 71 Ni ( 0.000000, 0.000000, 0.691022) 72 Ni ( 0.000000, 0.000000, 1.213450) 73 O ( 0.000000, 0.000000, 0.010829) 74 H ( 0.000000, 0.000000, 0.000735) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +395.648258 Potential: -555.147434 External: +0.000000 XC: -392.111998 Entropy (-ST): -0.329439 Local: +24.125476 -------------------------- Free energy: -527.815137 Extrapolated: -527.650418 Dipole-layer corrected work functions: 5.629987, 6.299702 eV Spin contamination: 4.875218 electrons Fermi level: -5.96484 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.02013 0.25044 -6.08875 0.30753 0 341 -5.98845 0.20530 -6.00500 0.23021 0 342 -5.93894 0.12443 -5.99396 0.21386 0 343 -5.93264 0.11477 -5.96399 0.16524 1 340 -6.07842 0.30216 -6.08079 0.30348 1 341 -6.02718 0.25891 -6.05267 0.28426 1 342 -5.98313 0.19681 -5.92510 0.10370 1 343 -5.89932 0.07080 -5.87709 0.04914 No gap Forces in eV/Ang: 0 O -0.00011 0.00363 -0.29700 1 O -0.00160 -0.00991 0.40250 2 O -0.47993 0.00235 -0.68028 3 O 0.48214 0.00363 -0.68090 4 O -0.00303 -0.00172 0.03223 5 O 0.00237 0.05694 0.16781 6 O 0.01374 -0.00011 -0.08596 7 O -0.01410 -0.00200 -0.08310 8 O 0.01200 0.00328 0.03537 9 O -0.00520 -0.03187 -0.02180 10 O 0.01952 -0.01051 -0.00877 11 O -0.01383 -0.00579 -0.01250 12 O 0.02199 -0.00599 -0.03478 13 O 0.04323 0.00472 0.00290 14 O 0.00119 -0.01243 -0.34349 15 O 0.00061 -0.00389 0.37444 16 O -0.45428 -0.00499 -0.68139 17 O 0.45408 -0.00605 -0.68091 18 O 0.00333 0.00540 -0.00990 19 O -0.00044 -0.07718 0.44437 20 O -0.01730 0.00195 -0.07535 21 O 0.01552 0.00375 -0.07595 22 O 0.00561 0.00457 0.03208 23 O -0.00458 0.04947 0.00703 24 O 0.01589 0.00378 -0.00409 25 O -0.01387 -0.00122 -0.00776 26 O 0.07576 -0.00402 0.04033 27 O -0.07776 -0.02172 0.00790 28 O 0.05367 -0.04136 0.00350 29 O 0.00075 -0.01701 -0.35177 30 O -0.00120 0.01412 0.39773 31 O -0.47300 0.00346 -0.67003 32 O 0.47291 0.00389 -0.67046 33 O -0.00210 -0.00507 -0.00169 34 O 0.00358 -0.06142 0.49403 35 O -0.04509 -0.00351 -0.05836 36 O 0.04511 -0.00012 -0.05351 37 O 0.00651 -0.06445 -0.00143 38 O -0.00515 -0.02632 0.00860 39 O 0.00800 0.00998 -0.00504 40 O 0.00118 0.00876 -0.00713 41 O 0.00179 0.01628 0.00421 42 O -0.02157 0.01273 0.02154 43 O 0.01289 0.00624 0.02055 44 O 0.00060 0.01687 1.64079 45 O 0.00010 -0.00581 1.62311 46 O -0.00017 -0.01324 1.65549 47 Ru 0.00015 0.00198 1.63685 48 Ru -0.00262 -0.00044 -2.52624 49 Ru 0.00431 0.02870 0.37336 50 Ru 0.00114 0.04970 -0.33813 51 Ru 0.00286 -0.04452 0.00119 52 Ru 0.00508 -0.06435 -0.02711 53 Ru -0.00560 -0.09680 0.04404 54 Ru 0.00407 0.00500 0.04499 55 Ru -0.00119 -0.01461 1.63155 56 Ru 0.00017 0.02976 -2.51874 57 Ru 0.00201 0.01556 0.37561 58 Ru -0.00144 0.03420 -0.31261 59 Ru -0.00924 0.01916 -0.00997 60 Ru 0.00680 0.02348 0.01584 61 Ru 0.01172 0.14660 0.00049 62 Ru 0.00031 0.01563 1.64509 63 Ru 0.00094 -0.02773 -2.51667 64 Ru 0.00296 -0.04869 0.44678 65 Ru -0.00305 -0.03147 -0.35678 66 Ru 0.00667 0.01389 -0.00282 67 Ru -0.00504 0.05151 -0.03274 68 Ru 0.01099 0.05040 -0.01867 69 O -0.01944 0.04061 0.02587 70 O -0.00733 -0.03012 -0.04932 71 Ni -0.00051 -0.02282 0.00815 72 Ni -0.01100 0.00686 0.02864 73 O -0.06646 0.02144 0.01783 74 H -0.04435 -0.00167 -0.04195 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HRu O O O O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 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 3.199050 0.002620 20.168293 ( 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 0.003165 -0.029358 23.356070 ( 0.0000, 0.0000, 0.0000) 9 O 3.204504 -0.009559 22.727464 ( 0.0000, 0.0000, 0.0000) 10 O 1.252139 1.548719 21.411718 ( 0.0000, 0.0000, 0.0000) 11 O 5.147030 1.550549 21.413174 ( 0.0000, 0.0000, 0.0000) 12 O 0.016037 -0.024309 25.711272 ( 0.0000, 0.0000, 0.0000) 13 O 4.437895 1.565784 24.685214 ( 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 3.198218 3.110725 20.163458 ( 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 0.007783 2.997203 23.363860 ( 0.0000, 0.0000, 0.0000) 23 O 3.205306 3.105627 22.771330 ( 0.0000, 0.0000, 0.0000) 24 O 1.237757 4.656647 21.437363 ( 0.0000, 0.0000, 0.0000) 25 O 5.159713 4.656312 21.439591 ( 0.0000, 0.0000, 0.0000) 26 O -0.042077 3.051206 25.984529 ( 0.0000, 0.0000, 0.0000) 27 O 4.421769 4.714483 24.710522 ( 0.0000, 0.0000, 0.0000) 28 O 1.995281 4.725034 24.708142 ( 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 3.197996 6.212380 20.172166 ( 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 0.005662 6.295167 23.350883 ( 0.0000, 0.0000, 0.0000) 38 O 3.199884 6.214778 22.557195 ( 0.0000, 0.0000, 0.0000) 39 O 1.241244 7.787417 21.396588 ( 0.0000, 0.0000, 0.0000) 40 O 5.156280 7.786905 21.396118 ( 0.0000, 0.0000, 0.0000) 41 O 0.015492 6.352567 25.961343 ( 0.0000, 0.0000, 0.0000) 42 O 4.416074 7.748136 24.708198 ( 0.0000, 0.0000, 0.0000) 43 O 2.005428 7.748109 24.703896 ( 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 0.000805 0.008594 21.407629 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198365 1.558379 21.476404 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208269 -0.012239 24.918577 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012951 1.523877 24.622035 ( 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 0.001171 3.104262 21.441824 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197971 4.625817 21.455578 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.215795 3.222830 24.903722 ( 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 0.001153 6.229453 21.431698 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198289 7.800411 21.446532 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.012830 7.673929 24.747228 ( 0.0000, 0.0000, 0.0000) 69 O 3.154798 3.033463 26.587945 ( 0.0000, 0.0000, 0.0000) 70 O 3.206752 0.033238 26.608948 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.210471 6.225359 24.534135 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.018052 4.674706 24.712444 ( 0.0000, 0.0000, 1.1000) 73 O 1.979711 1.553274 24.671800 ( 0.0000, 0.0000, 0.0000) 74 H 0.694545 3.031045 26.623087 ( 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 09:33:36 -3.07 +inf -528.452822 3 1 +0.2157 iter: 2 09:34:31 -2.50 -2.17 -535.900592 3 1 +0.6591 iter: 3 09:35:25 -2.70 -1.61 -527.671824 3 1 +0.0677 iter: 4 09:36:19 -3.57 -2.86 -527.663103 3 1 -0.0243 iter: 5 09:37:13 -3.94 -2.96 -527.656475 3 1 -0.1769 iter: 6 09:38:08 -4.13 -3.15 -527.647729 3 1 -0.1751 iter: 7 09:39:02 -4.69 -3.38 -527.647971 2 1 -0.1904 iter: 8 09:39:56 -4.77 -3.49 -527.646601 3 1 -0.1522 iter: 9 09:40:50 -5.07 -3.61 -527.647349 2 1 -0.1403 iter: 10 09:41:44 -5.05 -3.70 -527.649237 2 1 -0.1015 iter: 11 09:42:38 -5.09 -3.83 -527.650131 2 1 -0.0787 iter: 12 09:43:33 -5.56 -3.80 -527.650518 2 1 -0.0563 iter: 13 09:44:27 -5.95 -3.85 -527.650705 2 1 -0.0457 iter: 14 09:45:21 -5.74 -3.86 -527.651516 2 1 -0.0014 iter: 15 09:46:15 -5.62 -3.83 -527.652203 2 1 +0.0301 iter: 16 09:47:09 -6.22 -3.76 -527.652310 2 1 +0.0346 iter: 17 09:48:03 -6.29 -3.77 -527.652051 2 1 +0.0292 iter: 18 09:48:57 -5.90 -3.84 -527.651833 2 1 +0.0305 iter: 19 09:49:52 -6.29 -3.99 -527.651800 2 1 +0.0306 iter: 20 09:50:46 -6.25 -4.03 -527.651662 2 1 +0.0263 Converged after 20 iterations. Dipole moment: (-62.236094, -46.012746, -0.221168) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.029837) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010311) 1 O ( 0.000000, 0.000000, -0.024254) 2 O ( 0.000000, 0.000000, 0.025853) 3 O ( 0.000000, 0.000000, 0.025725) 4 O ( 0.000000, 0.000000, -0.012409) 5 O ( 0.000000, 0.000000, -0.014803) 6 O ( 0.000000, 0.000000, 0.002477) 7 O ( 0.000000, 0.000000, 0.002594) 8 O ( 0.000000, 0.000000, 0.044700) 9 O ( 0.000000, 0.000000, 0.007797) 10 O ( 0.000000, 0.000000, -0.001218) 11 O ( 0.000000, 0.000000, -0.000915) 12 O ( 0.000000, 0.000000, 0.011726) 13 O ( 0.000000, 0.000000, 0.009775) 14 O ( 0.000000, 0.000000, 0.019892) 15 O ( 0.000000, 0.000000, -0.022650) 16 O ( 0.000000, 0.000000, 0.026873) 17 O ( 0.000000, 0.000000, 0.026701) 18 O ( 0.000000, 0.000000, -0.018916) 19 O ( 0.000000, 0.000000, -0.006892) 20 O ( 0.000000, 0.000000, 0.001734) 21 O ( 0.000000, 0.000000, 0.001395) 22 O ( 0.000000, 0.000000, 0.061288) 23 O ( 0.000000, 0.000000, -0.007212) 24 O ( 0.000000, 0.000000, 0.002150) 25 O ( 0.000000, 0.000000, 0.002141) 26 O ( 0.000000, 0.000000, 0.059295) 27 O ( 0.000000, 0.000000, 0.026569) 28 O ( 0.000000, 0.000000, 0.028747) 29 O ( 0.000000, 0.000000, 0.018328) 30 O ( 0.000000, 0.000000, -0.023844) 31 O ( 0.000000, 0.000000, 0.022927) 32 O ( 0.000000, 0.000000, 0.022957) 33 O ( 0.000000, 0.000000, -0.008359) 34 O ( 0.000000, 0.000000, -0.004779) 35 O ( 0.000000, 0.000000, 0.000637) 36 O ( 0.000000, 0.000000, 0.000836) 37 O ( 0.000000, 0.000000, 0.051869) 38 O ( 0.000000, 0.000000, 0.037803) 39 O ( 0.000000, 0.000000, 0.003783) 40 O ( 0.000000, 0.000000, 0.002043) 41 O ( 0.000000, 0.000000, -0.175262) 42 O ( 0.000000, 0.000000, 0.018215) 43 O ( 0.000000, 0.000000, 0.018851) 44 O ( 0.000000, 0.000000, -0.168666) 45 O ( 0.000000, 0.000000, -0.171783) 46 O ( 0.000000, 0.000000, -0.159625) 47 Ru ( 0.000000, 0.000000, 0.300169) 48 Ru ( 0.000000, 0.000000, -0.686892) 49 Ru ( 0.000000, 0.000000, 0.074106) 50 Ru ( 0.000000, 0.000000, -0.003584) 51 Ru ( 0.000000, 0.000000, 0.063750) 52 Ru ( 0.000000, 0.000000, -0.175431) 53 Ru ( 0.000000, 0.000000, -0.067532) 54 Ru ( 0.000000, 0.000000, 0.538247) 55 Ru ( 0.000000, 0.000000, 0.409653) 56 Ru ( 0.000000, 0.000000, -0.670781) 57 Ru ( 0.000000, 0.000000, 0.086193) 58 Ru ( 0.000000, 0.000000, -0.060024) 59 Ru ( 0.000000, 0.000000, -0.092971) 60 Ru ( 0.000000, 0.000000, -0.115252) 61 Ru ( 0.000000, 0.000000, -0.020643) 62 Ru ( 0.000000, 0.000000, 0.361052) 63 Ru ( 0.000000, 0.000000, -0.642021) 64 Ru ( 0.000000, 0.000000, 0.095078) 65 Ru ( 0.000000, 0.000000, -0.080032) 66 Ru ( 0.000000, 0.000000, 0.134238) 67 Ru ( 0.000000, 0.000000, -0.081141) 68 Ru ( 0.000000, 0.000000, -0.673934) 69 O ( 0.000000, 0.000000, -0.041437) 70 O ( 0.000000, 0.000000, -0.068064) 71 Ni ( 0.000000, 0.000000, 0.701071) 72 Ni ( 0.000000, 0.000000, 1.216126) 73 O ( 0.000000, 0.000000, 0.010863) 74 H ( 0.000000, 0.000000, 0.000734) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +395.914648 Potential: -555.281591 External: +0.000000 XC: -392.245770 Entropy (-ST): -0.327277 Local: +24.124690 -------------------------- Free energy: -527.815301 Extrapolated: -527.651662 Dipole-layer corrected work functions: 5.625644, 6.296650 eV Spin contamination: 4.993478 electrons Fermi level: -5.96115 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.01600 0.24990 -6.08438 0.30721 0 341 -5.98573 0.20683 -6.00191 0.23107 0 342 -5.94191 0.13499 -5.98900 0.21192 0 343 -5.92425 0.10781 -5.96155 0.16733 1 340 -6.07658 0.30320 -6.07632 0.30306 1 341 -6.02766 0.26363 -6.04518 0.28100 1 342 -5.98286 0.20230 -5.91651 0.09685 1 343 -5.89672 0.07203 -5.87133 0.04743 No gap Forces in eV/Ang: 0 O -0.00011 0.00461 -0.29013 1 O -0.00154 -0.00510 0.40426 2 O -0.47411 0.00322 -0.67136 3 O 0.47625 0.00447 -0.67209 4 O 0.00135 0.00872 0.01325 5 O 0.00109 0.06186 0.16118 6 O 0.01292 -0.00126 -0.07706 7 O -0.01333 -0.00184 -0.07457 8 O -0.00000 0.01379 0.01213 9 O 0.00105 -0.00037 -0.01124 10 O 0.01003 -0.00050 0.00423 11 O -0.00450 0.00188 0.00694 12 O 0.00346 -0.00799 -0.00547 13 O 0.00477 0.01055 -0.02309 14 O 0.00104 -0.01180 -0.33241 15 O 0.00059 -0.00909 0.37216 16 O -0.45369 -0.00547 -0.67210 17 O 0.45349 -0.00658 -0.67171 18 O 0.00012 -0.00273 -0.00597 19 O 0.00127 -0.08622 0.45284 20 O -0.01312 0.00311 -0.08030 21 O 0.01135 0.00381 -0.08109 22 O -0.00166 0.01933 0.02464 23 O -0.00075 0.01496 -0.00099 24 O 0.00438 0.00198 -0.00038 25 O -0.00199 -0.00310 0.00021 26 O 0.02886 -0.00140 0.01983 27 O -0.02315 0.00306 0.02008 28 O 0.01845 0.00833 0.01004 29 O 0.00069 -0.01882 -0.34082 30 O -0.00112 0.01422 0.40393 31 O -0.47367 0.00325 -0.66229 32 O 0.47360 0.00375 -0.66269 33 O 0.00078 -0.00070 -0.00786 34 O 0.00239 -0.05753 0.49489 35 O -0.04542 -0.00398 -0.04879 36 O 0.04567 -0.00081 -0.04603 37 O -0.00147 -0.05567 0.02354 38 O 0.00117 -0.01486 0.01264 39 O 0.00122 -0.00351 0.00233 40 O 0.00488 -0.00146 0.00450 41 O -0.00485 0.02351 -0.03209 42 O -0.01454 0.00290 -0.00361 43 O 0.01041 -0.00261 -0.00161 44 O 0.00057 0.01760 1.63358 45 O 0.00017 -0.00897 1.61502 46 O -0.00025 -0.01074 1.63288 47 Ru 0.00013 0.00205 1.63966 48 Ru -0.00270 0.00168 -2.51447 49 Ru 0.00500 0.02920 0.37805 50 Ru 0.00159 0.04944 -0.32697 51 Ru -0.00405 0.02946 0.02697 52 Ru 0.00312 0.05823 0.03349 53 Ru 0.01635 0.04885 -0.00143 54 Ru -0.02017 0.00417 -0.02175 55 Ru -0.00119 -0.01408 1.64077 56 Ru 0.00012 0.03213 -2.51035 57 Ru 0.00091 0.01298 0.37678 58 Ru -0.00120 0.03466 -0.31702 59 Ru 0.00565 -0.02848 0.03035 60 Ru 0.00187 -0.00032 -0.00734 61 Ru 0.01579 -0.08922 0.01527 62 Ru 0.00031 0.01484 1.65336 63 Ru 0.00096 -0.03242 -2.51267 64 Ru 0.00362 -0.04694 0.44580 65 Ru -0.00432 -0.03230 -0.35769 66 Ru -0.00595 -0.00422 0.04210 67 Ru 0.00929 -0.06193 0.02108 68 Ru -0.00987 -0.02957 -0.03282 69 O 0.00430 -0.00873 -0.00764 70 O -0.00149 0.00854 -0.01557 71 Ni -0.00096 0.01424 0.00749 72 Ni -0.01531 0.01978 0.01572 73 O -0.00189 -0.00154 -0.03376 74 H 0.02385 -0.00389 0.01860 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HRu O O O O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 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 3.199087 0.002753 20.168090 ( 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 0.003130 -0.029268 23.356151 ( 0.0000, 0.0000, 0.0000) 9 O 3.204529 -0.009530 22.727511 ( 0.0000, 0.0000, 0.0000) 10 O 1.252021 1.548841 21.411754 ( 0.0000, 0.0000, 0.0000) 11 O 5.147212 1.550617 21.413220 ( 0.0000, 0.0000, 0.0000) 12 O 0.016030 -0.024300 25.711499 ( 0.0000, 0.0000, 0.0000) 13 O 4.437521 1.565986 24.684900 ( 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 3.198229 3.110640 20.163532 ( 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 0.007794 2.997193 23.363958 ( 0.0000, 0.0000, 0.0000) 23 O 3.205287 3.105430 22.771156 ( 0.0000, 0.0000, 0.0000) 24 O 1.237684 4.656709 21.437457 ( 0.0000, 0.0000, 0.0000) 25 O 5.159829 4.656387 21.439686 ( 0.0000, 0.0000, 0.0000) 26 O -0.041925 3.051038 25.984855 ( 0.0000, 0.0000, 0.0000) 27 O 4.422177 4.715027 24.710790 ( 0.0000, 0.0000, 0.0000) 28 O 1.995006 4.725740 24.708326 ( 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 3.198026 6.212455 20.172189 ( 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 0.005668 6.294499 23.350721 ( 0.0000, 0.0000, 0.0000) 38 O 3.199929 6.214877 22.557346 ( 0.0000, 0.0000, 0.0000) 39 O 1.241198 7.787274 21.396620 ( 0.0000, 0.0000, 0.0000) 40 O 5.156349 7.786776 21.396215 ( 0.0000, 0.0000, 0.0000) 41 O 0.015419 6.352898 25.960727 ( 0.0000, 0.0000, 0.0000) 42 O 4.416313 7.747794 24.708128 ( 0.0000, 0.0000, 0.0000) 43 O 2.005370 7.747742 24.703871 ( 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 0.000816 0.008907 21.407656 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198394 1.559088 21.476664 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208438 -0.011484 24.918044 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012845 1.523929 24.621993 ( 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 0.001269 3.104108 21.442121 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197956 4.625626 21.455534 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.215763 3.221450 24.903757 ( 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 0.001106 6.229316 21.432159 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198399 7.799884 21.446812 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.012721 7.673714 24.746914 ( 0.0000, 0.0000, 0.0000) 69 O 3.154801 3.033220 26.587906 ( 0.0000, 0.0000, 0.0000) 70 O 3.206727 0.033470 26.609072 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.210429 6.225523 24.534213 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.017874 4.674968 24.713043 ( 0.0000, 0.0000, 1.1000) 73 O 1.980224 1.553295 24.671386 ( 0.0000, 0.0000, 0.0000) 74 H 0.694911 3.030988 26.623372 ( 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 09:53:14 -3.35 +inf -529.092045 3 1 -0.1137 iter: 2 09:54:08 -2.04 -1.96 -550.743225 4 1 +3.4682 iter: 3 09:55:02 -2.35 -1.45 -527.744416 4 1 +0.1845 iter: 4 09:55:56 -3.05 -2.58 -527.705047 3 1 +0.0416 iter: 5 09:56:50 -3.17 -2.80 -527.651097 3 1 -0.0212 iter: 6 09:57:44 -4.03 -3.34 -527.650529 2 1 -0.0382 iter: 7 09:58:38 -4.24 -3.48 -527.649998 2 1 -0.0343 iter: 8 09:59:33 -4.84 -3.58 -527.650185 2 1 -0.0460 iter: 9 10:00:27 -5.04 -3.74 -527.650282 2 1 -0.0395 iter: 10 10:01:21 -5.25 -3.78 -527.650849 2 1 -0.0352 iter: 11 10:02:15 -5.51 -3.88 -527.651112 2 1 -0.0275 iter: 12 10:03:09 -5.73 -3.93 -527.651355 2 1 -0.0254 iter: 13 10:04:03 -6.46 -3.96 -527.651316 2 1 -0.0232 iter: 14 10:04:57 -6.45 -4.05 -527.651365 2 1 -0.0218 Converged after 14 iterations. Dipole moment: (-62.229627, -46.115877, -0.220923) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.024360) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009803) 1 O ( 0.000000, 0.000000, -0.024511) 2 O ( 0.000000, 0.000000, 0.024002) 3 O ( 0.000000, 0.000000, 0.023873) 4 O ( 0.000000, 0.000000, -0.012179) 5 O ( 0.000000, 0.000000, -0.014348) 6 O ( 0.000000, 0.000000, 0.002383) 7 O ( 0.000000, 0.000000, 0.002492) 8 O ( 0.000000, 0.000000, 0.043657) 9 O ( 0.000000, 0.000000, 0.007807) 10 O ( 0.000000, 0.000000, -0.001036) 11 O ( 0.000000, 0.000000, -0.000763) 12 O ( 0.000000, 0.000000, 0.011688) 13 O ( 0.000000, 0.000000, 0.009075) 14 O ( 0.000000, 0.000000, 0.018895) 15 O ( 0.000000, 0.000000, -0.022797) 16 O ( 0.000000, 0.000000, 0.025179) 17 O ( 0.000000, 0.000000, 0.025012) 18 O ( 0.000000, 0.000000, -0.018798) 19 O ( 0.000000, 0.000000, -0.006568) 20 O ( 0.000000, 0.000000, 0.001604) 21 O ( 0.000000, 0.000000, 0.001261) 22 O ( 0.000000, 0.000000, 0.060907) 23 O ( 0.000000, 0.000000, -0.006884) 24 O ( 0.000000, 0.000000, 0.002299) 25 O ( 0.000000, 0.000000, 0.002283) 26 O ( 0.000000, 0.000000, 0.058974) 27 O ( 0.000000, 0.000000, 0.026604) 28 O ( 0.000000, 0.000000, 0.028701) 29 O ( 0.000000, 0.000000, 0.017797) 30 O ( 0.000000, 0.000000, -0.023419) 31 O ( 0.000000, 0.000000, 0.021430) 32 O ( 0.000000, 0.000000, 0.021454) 33 O ( 0.000000, 0.000000, -0.008316) 34 O ( 0.000000, 0.000000, -0.004532) 35 O ( 0.000000, 0.000000, 0.000546) 36 O ( 0.000000, 0.000000, 0.000747) 37 O ( 0.000000, 0.000000, 0.052454) 38 O ( 0.000000, 0.000000, 0.037976) 39 O ( 0.000000, 0.000000, 0.003772) 40 O ( 0.000000, 0.000000, 0.002024) 41 O ( 0.000000, 0.000000, -0.170751) 42 O ( 0.000000, 0.000000, 0.018155) 43 O ( 0.000000, 0.000000, 0.018805) 44 O ( 0.000000, 0.000000, -0.168599) 45 O ( 0.000000, 0.000000, -0.171609) 46 O ( 0.000000, 0.000000, -0.158454) 47 Ru ( 0.000000, 0.000000, 0.284517) 48 Ru ( 0.000000, 0.000000, -0.696101) 49 Ru ( 0.000000, 0.000000, 0.072218) 50 Ru ( 0.000000, 0.000000, -0.004311) 51 Ru ( 0.000000, 0.000000, 0.063149) 52 Ru ( 0.000000, 0.000000, -0.172055) 53 Ru ( 0.000000, 0.000000, -0.066490) 54 Ru ( 0.000000, 0.000000, 0.515976) 55 Ru ( 0.000000, 0.000000, 0.383259) 56 Ru ( 0.000000, 0.000000, -0.656722) 57 Ru ( 0.000000, 0.000000, 0.083871) 58 Ru ( 0.000000, 0.000000, -0.059203) 59 Ru ( 0.000000, 0.000000, -0.084556) 60 Ru ( 0.000000, 0.000000, -0.113620) 61 Ru ( 0.000000, 0.000000, -0.020490) 62 Ru ( 0.000000, 0.000000, 0.342380) 63 Ru ( 0.000000, 0.000000, -0.632041) 64 Ru ( 0.000000, 0.000000, 0.092564) 65 Ru ( 0.000000, 0.000000, -0.076586) 66 Ru ( 0.000000, 0.000000, 0.130191) 67 Ru ( 0.000000, 0.000000, -0.079301) 68 Ru ( 0.000000, 0.000000, -0.655412) 69 O ( 0.000000, 0.000000, -0.041659) 70 O ( 0.000000, 0.000000, -0.067042) 71 Ni ( 0.000000, 0.000000, 0.696984) 72 Ni ( 0.000000, 0.000000, 1.216337) 73 O ( 0.000000, 0.000000, 0.010076) 74 H ( 0.000000, 0.000000, 0.000710) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +396.648983 Potential: -556.040114 External: +0.000000 XC: -392.215452 Entropy (-ST): -0.328626 Local: +24.119531 -------------------------- Free energy: -527.815678 Extrapolated: -527.651365 Dipole-layer corrected work functions: 5.628064, 6.298324 eV Spin contamination: 4.898403 electrons Fermi level: -5.96319 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.01705 0.24865 -6.08513 0.30658 0 341 -5.98752 0.20644 -6.00319 0.22999 0 342 -5.93943 0.12778 -5.99217 0.21365 0 343 -5.92663 0.10830 -5.96301 0.16636 1 340 -6.07848 0.30312 -6.07922 0.30352 1 341 -6.02703 0.26063 -6.04768 0.28139 1 342 -5.98312 0.19944 -5.92517 0.10618 1 343 -5.89792 0.07109 -5.87389 0.04785 No gap Forces in eV/Ang: 0 O -0.00017 0.00492 -0.30621 1 O -0.00144 -0.01208 0.40354 2 O -0.48336 0.00398 -0.67483 3 O 0.48550 0.00528 -0.67556 4 O 0.00261 0.00682 -0.04082 5 O 0.00134 0.06140 0.15988 6 O 0.01236 -0.00172 -0.08142 7 O -0.01267 -0.00256 -0.07894 8 O -0.00250 0.01221 0.00240 9 O 0.00292 -0.00300 0.03547 10 O -0.01199 0.01129 0.00059 11 O 0.01699 0.00376 0.00222 12 O 0.00105 0.00287 0.01647 13 O -0.06267 0.02254 -0.01740 14 O 0.00126 -0.01217 -0.35104 15 O 0.00051 -0.00152 0.37586 16 O -0.45756 -0.00610 -0.67332 17 O 0.45733 -0.00718 -0.67293 18 O 0.00085 -0.00582 0.02131 19 O 0.00047 -0.08461 0.44053 20 O -0.01485 0.00287 -0.08268 21 O 0.01315 0.00370 -0.08351 22 O -0.00044 0.00403 -0.00317 23 O -0.00008 -0.02879 -0.03640 24 O -0.00164 0.00418 0.00487 25 O 0.00599 0.01119 0.00533 26 O -0.00357 0.00474 -0.00608 27 O 0.03468 0.07434 0.01081 28 O -0.02376 0.08355 -0.00049 29 O 0.00070 -0.01858 -0.35619 30 O -0.00108 0.01348 0.39646 31 O -0.47616 0.00305 -0.66340 32 O 0.47611 0.00350 -0.66382 33 O 0.00224 0.01033 0.00220 34 O 0.00274 -0.05826 0.48028 35 O -0.04609 -0.00313 -0.05412 36 O 0.04626 0.00011 -0.05074 37 O -0.00218 -0.05499 -0.00247 38 O 0.00272 0.03187 0.01879 39 O 0.00723 -0.01736 0.00254 40 O -0.00992 -0.01857 0.00630 41 O -0.00570 0.02493 -0.06383 42 O 0.01875 -0.05591 -0.02319 43 O 0.00140 -0.06434 -0.02211 44 O 0.00051 0.01402 1.63386 45 O 0.00015 -0.00472 1.61812 46 O -0.00024 -0.01143 1.64976 47 Ru 0.00019 0.00211 1.62259 48 Ru -0.00262 0.00191 -2.51757 49 Ru 0.00474 0.03036 0.38319 50 Ru 0.00128 0.04972 -0.32934 51 Ru -0.00225 0.00643 0.01309 52 Ru 0.00309 0.01979 -0.00321 53 Ru 0.00510 0.00431 0.01485 54 Ru -0.01154 0.01043 -0.00434 55 Ru -0.00126 -0.01559 1.61896 56 Ru 0.00023 0.02301 -2.50681 57 Ru 0.00123 0.01285 0.37582 58 Ru -0.00136 0.03440 -0.31433 59 Ru 0.00087 -0.00954 0.00971 60 Ru 0.00341 0.00200 -0.00263 61 Ru 0.01619 -0.01990 0.01675 62 Ru 0.00034 0.01624 1.62734 63 Ru 0.00095 -0.02352 -2.50851 64 Ru 0.00348 -0.04715 0.44805 65 Ru -0.00397 -0.03190 -0.35488 66 Ru -0.00084 -0.00382 0.01477 67 Ru 0.00370 -0.02702 -0.00401 68 Ru -0.00150 -0.02623 -0.00913 69 O 0.00558 -0.00114 -0.00108 70 O -0.00252 0.00314 0.00127 71 Ni -0.00082 0.01231 0.00624 72 Ni -0.01353 0.02536 0.01691 73 O 0.08055 0.01533 -0.02853 74 H 0.02286 -0.00412 0.01811 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HRu O O O O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 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 3.199865 0.007011 20.164008 ( 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 0.002874 -0.024892 23.360350 ( 0.0000, 0.0000, 0.0000) 9 O 3.204843 -0.010426 22.726067 ( 0.0000, 0.0000, 0.0000) 10 O 1.249278 1.551066 21.412546 ( 0.0000, 0.0000, 0.0000) 11 O 5.151971 1.551854 21.414229 ( 0.0000, 0.0000, 0.0000) 12 O 0.016615 -0.025490 25.715622 ( 0.0000, 0.0000, 0.0000) 13 O 4.429483 1.572433 24.677683 ( 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 3.198697 3.107978 20.165002 ( 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 0.008000 2.998266 23.369713 ( 0.0000, 0.0000, 0.0000) 23 O 3.204824 3.104060 22.766075 ( 0.0000, 0.0000, 0.0000) 24 O 1.236067 4.659016 21.439021 ( 0.0000, 0.0000, 0.0000) 25 O 5.162940 4.658459 21.441206 ( 0.0000, 0.0000, 0.0000) 26 O -0.034493 3.045744 25.994651 ( 0.0000, 0.0000, 0.0000) 27 O 4.432028 4.730514 24.718163 ( 0.0000, 0.0000, 0.0000) 28 O 1.989540 4.744954 24.713207 ( 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 3.198584 6.214572 20.171634 ( 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 0.006379 6.274315 23.344781 ( 0.0000, 0.0000, 0.0000) 38 O 3.200676 6.215799 22.561030 ( 0.0000, 0.0000, 0.0000) 39 O 1.239735 7.783773 21.396716 ( 0.0000, 0.0000, 0.0000) 40 O 5.158957 7.783758 21.397782 ( 0.0000, 0.0000, 0.0000) 41 O 0.013716 6.364553 25.945523 ( 0.0000, 0.0000, 0.0000) 42 O 4.422495 7.739472 24.708413 ( 0.0000, 0.0000, 0.0000) 43 O 2.003370 7.738408 24.705284 ( 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 0.001124 0.017370 21.409076 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199532 1.579016 21.484879 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.213131 0.009702 24.902060 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008819 1.525678 24.621775 ( 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 0.003863 3.099684 21.450834 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197644 4.620655 21.454132 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.216287 3.181510 24.905880 ( 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 -0.000142 6.226007 21.446273 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201591 7.784479 21.454354 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.009679 7.667175 24.738275 ( 0.0000, 0.0000, 0.0000) 69 O 3.154988 3.029134 26.587840 ( 0.0000, 0.0000, 0.0000) 70 O 3.205691 0.037806 26.613789 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.209042 6.229532 24.536804 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.011913 4.682195 24.729991 ( 0.0000, 0.0000, 1.1000) 73 O 1.991096 1.554471 24.661511 ( 0.0000, 0.0000, 0.0000) 74 H 0.703955 3.029274 26.630184 ( 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 10:07:26 -1.47 +inf -529.546609 2 1 -0.2383 iter: 2 10:08:20 -1.71 -1.90 -559.133450 4 1 +3.3821 iter: 3 10:09:14 -2.01 -1.38 -527.697930 4 1 +0.2760 iter: 4 10:10:08 -2.87 -2.49 -527.666142 3 1 +0.1781 iter: 5 10:11:02 -3.04 -2.61 -527.599710 3 1 +0.0607 iter: 6 10:11:57 -3.61 -2.79 -527.599868 3 1 -0.0042 iter: 7 10:12:51 -3.53 -2.78 -527.634024 3 1 +0.1189 iter: 8 10:13:45 -4.10 -2.65 -527.577778 3 1 +0.0592 iter: 9 10:14:39 -4.15 -2.95 -527.572796 3 1 +0.0532 iter: 10 10:15:33 -4.31 -3.04 -527.571704 2 1 +0.0465 iter: 11 10:16:28 -4.51 -3.10 -527.570522 2 1 +0.0487 iter: 12 10:17:22 -4.23 -3.16 -527.574282 2 1 +0.0054 iter: 13 10:18:16 -4.66 -3.05 -527.567827 2 1 +0.0369 iter: 14 10:19:10 -4.71 -3.32 -527.567411 2 1 +0.0276 iter: 15 10:20:04 -4.64 -3.33 -527.566363 2 1 +0.0262 iter: 16 10:20:59 -4.59 -3.47 -527.566663 2 1 +0.0186 iter: 17 10:21:53 -4.95 -3.47 -527.568982 2 1 +0.0480 iter: 18 10:22:47 -5.21 -3.35 -527.566576 2 1 +0.0276 iter: 19 10:23:41 -5.53 -3.66 -527.566764 2 1 +0.0288 iter: 20 10:24:35 -5.60 -3.69 -527.567224 2 1 +0.0310 iter: 21 10:25:30 -5.76 -3.70 -527.567639 2 1 +0.0406 iter: 22 10:26:24 -6.44 -3.67 -527.567325 2 1 +0.0338 iter: 23 10:27:18 -6.12 -3.73 -527.567360 2 1 +0.0370 iter: 24 10:28:12 -5.83 -3.82 -527.567353 2 1 +0.0371 iter: 25 10:29:07 -5.83 -3.89 -527.567632 2 1 +0.0452 iter: 26 10:30:01 -6.22 -3.80 -527.567303 2 1 +0.0350 iter: 27 10:30:55 -6.10 -3.94 -527.567247 2 1 +0.0382 iter: 28 10:31:49 -5.89 -4.11 -527.567216 2 1 +0.0385 iter: 29 10:32:44 -6.08 -4.16 -527.567292 2 1 +0.0421 Converged after 29 iterations. Dipole moment: (-62.265758, -48.775264, -0.229582) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.038636) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010246) 1 O ( 0.000000, 0.000000, -0.024285) 2 O ( 0.000000, 0.000000, 0.025118) 3 O ( 0.000000, 0.000000, 0.025009) 4 O ( 0.000000, 0.000000, -0.010849) 5 O ( 0.000000, 0.000000, -0.015196) 6 O ( 0.000000, 0.000000, 0.002468) 7 O ( 0.000000, 0.000000, 0.002618) 8 O ( 0.000000, 0.000000, 0.049426) 9 O ( 0.000000, 0.000000, 0.014871) 10 O ( 0.000000, 0.000000, -0.001290) 11 O ( 0.000000, 0.000000, -0.001011) 12 O ( 0.000000, 0.000000, 0.013250) 13 O ( 0.000000, 0.000000, 0.011299) 14 O ( 0.000000, 0.000000, 0.019520) 15 O ( 0.000000, 0.000000, -0.021943) 16 O ( 0.000000, 0.000000, 0.026209) 17 O ( 0.000000, 0.000000, 0.026024) 18 O ( 0.000000, 0.000000, -0.021337) 19 O ( 0.000000, 0.000000, -0.007027) 20 O ( 0.000000, 0.000000, 0.001797) 21 O ( 0.000000, 0.000000, 0.001448) 22 O ( 0.000000, 0.000000, 0.064964) 23 O ( 0.000000, 0.000000, -0.003794) 24 O ( 0.000000, 0.000000, 0.002039) 25 O ( 0.000000, 0.000000, 0.002138) 26 O ( 0.000000, 0.000000, 0.059769) 27 O ( 0.000000, 0.000000, 0.028024) 28 O ( 0.000000, 0.000000, 0.028294) 29 O ( 0.000000, 0.000000, 0.018316) 30 O ( 0.000000, 0.000000, -0.023049) 31 O ( 0.000000, 0.000000, 0.022443) 32 O ( 0.000000, 0.000000, 0.022443) 33 O ( 0.000000, 0.000000, -0.009710) 34 O ( 0.000000, 0.000000, -0.005159) 35 O ( 0.000000, 0.000000, 0.000460) 36 O ( 0.000000, 0.000000, 0.000717) 37 O ( 0.000000, 0.000000, 0.054312) 38 O ( 0.000000, 0.000000, 0.040550) 39 O ( 0.000000, 0.000000, 0.003774) 40 O ( 0.000000, 0.000000, 0.001435) 41 O ( 0.000000, 0.000000, -0.165203) 42 O ( 0.000000, 0.000000, 0.022082) 43 O ( 0.000000, 0.000000, 0.023532) 44 O ( 0.000000, 0.000000, -0.168921) 45 O ( 0.000000, 0.000000, -0.172162) 46 O ( 0.000000, 0.000000, -0.159189) 47 Ru ( 0.000000, 0.000000, 0.296060) 48 Ru ( 0.000000, 0.000000, -0.693542) 49 Ru ( 0.000000, 0.000000, 0.070166) 50 Ru ( 0.000000, 0.000000, -0.002928) 51 Ru ( 0.000000, 0.000000, 0.053483) 52 Ru ( 0.000000, 0.000000, -0.162108) 53 Ru ( 0.000000, 0.000000, -0.099078) 54 Ru ( 0.000000, 0.000000, 0.578322) 55 Ru ( 0.000000, 0.000000, 0.396619) 56 Ru ( 0.000000, 0.000000, -0.661811) 57 Ru ( 0.000000, 0.000000, 0.086812) 58 Ru ( 0.000000, 0.000000, -0.062652) 59 Ru ( 0.000000, 0.000000, -0.087165) 60 Ru ( 0.000000, 0.000000, -0.122603) 61 Ru ( 0.000000, 0.000000, -0.035503) 62 Ru ( 0.000000, 0.000000, 0.354647) 63 Ru ( 0.000000, 0.000000, -0.637479) 64 Ru ( 0.000000, 0.000000, 0.092789) 65 Ru ( 0.000000, 0.000000, -0.077342) 66 Ru ( 0.000000, 0.000000, 0.125427) 67 Ru ( 0.000000, 0.000000, -0.048245) 68 Ru ( 0.000000, 0.000000, -0.647816) 69 O ( 0.000000, 0.000000, -0.047495) 70 O ( 0.000000, 0.000000, -0.094049) 71 Ni ( 0.000000, 0.000000, 0.679768) 72 Ni ( 0.000000, 0.000000, 1.211893) 73 O ( 0.000000, 0.000000, 0.011811) 74 H ( 0.000000, 0.000000, 0.000736) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +393.920773 Potential: -553.605320 External: +0.000000 XC: -391.853070 Entropy (-ST): -0.330415 Local: +24.135533 -------------------------- Free energy: -527.732499 Extrapolated: -527.567292 Dipole-layer corrected work functions: 5.630618, 6.327150 eV Spin contamination: 4.986168 electrons Fermi level: -5.97888 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.03975 0.25720 -6.09590 0.30405 0 341 -5.99919 0.20005 -6.01088 0.21825 0 342 -5.96341 0.14108 -6.00276 0.20572 0 343 -5.95406 0.12613 -5.97839 0.16585 1 340 -6.09125 0.30147 -6.09398 0.30301 1 341 -6.04504 0.26323 -6.06545 0.28320 1 342 -5.99684 0.19628 -5.93422 0.09681 1 343 -5.91478 0.07240 -5.88896 0.04735 No gap Forces in eV/Ang: 0 O 0.00008 0.00733 -0.30031 1 O -0.00142 -0.01277 0.39965 2 O -0.48108 0.00400 -0.68082 3 O 0.48320 0.00516 -0.68151 4 O 0.00162 -0.11364 0.26700 5 O -0.00014 0.08207 0.17053 6 O 0.01451 -0.00123 -0.08981 7 O -0.01374 -0.00286 -0.08563 8 O -0.03036 -0.05504 -0.09891 9 O 0.02629 0.02446 0.04653 10 O 0.11619 0.03269 0.05495 11 O -0.12051 0.05685 0.05098 12 O -0.02623 0.01001 -0.08394 13 O 0.20552 -0.06649 -0.06162 14 O 0.00101 -0.00855 -0.34012 15 O -0.00001 0.00200 0.38648 16 O -0.45762 -0.00573 -0.67957 17 O 0.45720 -0.00675 -0.67901 18 O -0.00005 0.10019 -0.09892 19 O 0.00780 -0.09554 0.49933 20 O -0.01061 0.00466 -0.08610 21 O 0.00932 0.00569 -0.08407 22 O -0.00191 0.01783 -0.03560 23 O 0.00878 0.07855 0.22313 24 O 0.05606 -0.07649 0.01878 25 O -0.09346 -0.09025 0.02079 26 O -0.06228 0.07380 -0.05751 27 O -0.34620 -0.50282 0.11483 28 O 0.15734 -0.58610 0.09357 29 O 0.00127 -0.01907 -0.34310 30 O -0.00123 0.00950 0.40332 31 O -0.47576 0.00230 -0.66982 32 O 0.47577 0.00265 -0.67042 33 O 0.00991 -0.07672 0.05546 34 O -0.00276 -0.05065 0.55537 35 O -0.04809 -0.00338 -0.06121 36 O 0.04857 0.00073 -0.05845 37 O -0.00400 0.11877 0.28641 38 O 0.01055 -0.14824 -0.03566 39 O 0.02452 0.04746 0.07854 40 O -0.01540 0.03916 0.07405 41 O -0.00573 -0.32283 0.34138 42 O -0.14459 0.18686 -0.03086 43 O 0.03623 0.24927 -0.01214 44 O 0.00031 0.01339 1.63103 45 O -0.00003 -0.00459 1.62023 46 O -0.00043 -0.01289 1.64886 47 Ru 0.00019 0.00516 1.63637 48 Ru -0.00172 -0.00417 -2.52777 49 Ru 0.00333 0.04574 0.45853 50 Ru -0.00246 0.05257 -0.30205 51 Ru 0.02868 -0.29663 -0.04098 52 Ru -0.00980 -0.46479 -0.27297 53 Ru -0.10022 -0.77387 0.63269 54 Ru 0.15400 -0.05040 0.17799 55 Ru -0.00109 -0.01767 1.62895 56 Ru 0.00101 0.02487 -2.51821 57 Ru 0.00321 -0.00694 0.34812 58 Ru -0.00297 0.05227 -0.28843 59 Ru -0.03302 0.20481 -0.10657 60 Ru 0.01982 0.11759 -0.01678 61 Ru 0.02177 1.42796 -0.23380 62 Ru 0.00038 0.01592 1.63913 63 Ru 0.00117 -0.01809 -2.52312 64 Ru 0.00297 -0.02835 0.43330 65 Ru -0.00366 -0.06166 -0.32711 66 Ru 0.04834 0.03570 -0.33064 67 Ru -0.05884 0.45215 -0.30163 68 Ru 0.10332 0.41484 -0.17481 69 O -0.00697 -0.05957 0.26681 70 O 0.02915 0.02332 -0.72241 71 Ni 0.05268 -0.15366 0.04201 72 Ni 0.06830 0.00900 -0.02554 73 O -0.27563 0.00226 -0.05343 74 H 0.03890 -0.01852 0.02541 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HRu O O O O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 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 3.199188 0.003003 20.167739 ( 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 0.003064 -0.028933 23.356295 ( 0.0000, 0.0000, 0.0000) 9 O 3.204619 -0.009429 22.727646 ( 0.0000, 0.0000, 0.0000) 10 O 1.251896 1.549123 21.411888 ( 0.0000, 0.0000, 0.0000) 11 O 5.147550 1.550785 21.413411 ( 0.0000, 0.0000, 0.0000) 12 O 0.016109 -0.024351 25.711880 ( 0.0000, 0.0000, 0.0000) 13 O 4.436650 1.566709 24.684040 ( 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 3.198268 3.110534 20.163669 ( 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 0.007796 2.997180 23.364379 ( 0.0000, 0.0000, 0.0000) 23 O 3.205256 3.105079 22.770725 ( 0.0000, 0.0000, 0.0000) 24 O 1.237585 4.656812 21.437595 ( 0.0000, 0.0000, 0.0000) 25 O 5.160040 4.656501 21.439846 ( 0.0000, 0.0000, 0.0000) 26 O -0.041774 3.050664 25.985480 ( 0.0000, 0.0000, 0.0000) 27 O 4.422817 4.716221 24.711628 ( 0.0000, 0.0000, 0.0000) 28 O 1.994544 4.727310 24.708823 ( 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 3.198103 6.212619 20.172324 ( 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 0.005733 6.292737 23.350806 ( 0.0000, 0.0000, 0.0000) 38 O 3.200030 6.215042 22.557776 ( 0.0000, 0.0000, 0.0000) 39 O 1.241139 7.786928 21.396691 ( 0.0000, 0.0000, 0.0000) 40 O 5.156506 7.786471 21.396453 ( 0.0000, 0.0000, 0.0000) 41 O 0.015212 6.353650 25.959235 ( 0.0000, 0.0000, 0.0000) 42 O 4.416747 7.746975 24.707764 ( 0.0000, 0.0000, 0.0000) 43 O 2.005395 7.746831 24.703643 ( 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 0.000878 0.009536 21.407868 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198490 1.560595 21.477183 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208757 -0.010217 24.917131 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012659 1.524117 24.622097 ( 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 0.001504 3.103801 21.442856 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197961 4.625284 21.455399 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.215788 3.218978 24.903996 ( 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 0.001046 6.228943 21.433090 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198649 7.798710 21.447216 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.012563 7.673276 24.745952 ( 0.0000, 0.0000, 0.0000) 69 O 3.154752 3.032705 26.588020 ( 0.0000, 0.0000, 0.0000) 70 O 3.206587 0.034017 26.608767 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.210328 6.225869 24.534570 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.017349 4.675761 24.714746 ( 0.0000, 0.0000, 1.1000) 73 O 1.981498 1.553406 24.670230 ( 0.0000, 0.0000, 0.0000) 74 H 0.696389 3.030768 26.624541 ( 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 10:35:11 -1.55 +inf -530.133453 3 1 +0.3128 iter: 2 10:36:05 -1.79 -1.93 -552.663933 4 1 +1.1952 iter: 3 10:36:59 -2.17 -1.41 -527.810168 4 1 +0.3311 iter: 4 10:37:53 -3.06 -2.46 -527.744475 3 1 +0.1884 iter: 5 10:38:47 -3.32 -2.56 -527.641863 3 1 +0.0329 iter: 6 10:39:42 -3.39 -2.78 -527.614357 3 1 +0.0972 iter: 7 10:40:36 -3.77 -2.89 -527.636956 2 1 -0.1198 iter: 8 10:41:30 -3.93 -2.85 -527.636031 3 1 -0.3196 iter: 9 10:42:24 -4.32 -2.96 -527.622747 3 1 -0.0927 iter: 10 10:43:19 -4.31 -3.06 -527.639500 2 1 -0.2735 iter: 11 10:44:13 -4.02 -3.11 -527.652809 2 1 -0.4031 iter: 12 10:45:07 -4.59 -3.07 -527.652035 2 1 -0.3796 iter: 13 10:46:01 -4.78 -3.11 -527.652669 2 1 -0.3088 iter: 14 10:46:55 -4.79 -3.13 -527.652290 2 1 -0.2347 iter: 15 10:47:50 -4.81 -3.17 -527.652176 2 1 -0.1690 iter: 16 10:48:44 -4.85 -3.21 -527.651256 2 1 -0.1924 iter: 17 10:49:38 -4.65 -3.28 -527.650882 2 1 -0.1396 iter: 18 10:50:32 -4.84 -3.36 -527.650261 2 1 -0.1440 iter: 19 10:51:26 -5.08 -3.45 -527.651010 2 1 -0.1039 iter: 20 10:52:21 -5.20 -3.45 -527.649986 2 1 -0.1283 iter: 21 10:53:15 -5.35 -3.59 -527.650379 2 1 -0.0998 iter: 22 10:54:09 -5.24 -3.60 -527.650061 2 1 -0.1071 iter: 23 10:55:03 -5.53 -3.69 -527.650492 2 1 -0.0818 iter: 24 10:55:57 -5.85 -3.68 -527.650444 2 1 -0.0820 iter: 25 10:56:52 -6.23 -3.71 -527.650718 2 1 -0.0583 iter: 26 10:57:46 -6.19 -3.72 -527.650974 2 1 -0.0398 iter: 27 10:58:40 -5.94 -3.73 -527.651665 2 1 +0.0087 iter: 28 10:59:34 -5.61 -3.74 -527.652558 2 1 +0.0659 iter: 29 11:00:28 -5.53 -3.70 -527.653303 2 1 +0.1063 iter: 30 11:01:22 -6.28 -3.68 -527.653742 2 1 +0.1065 iter: 31 11:02:17 -6.15 -3.63 -527.653115 2 1 +0.1050 iter: 32 11:03:11 -6.47 -3.67 -527.652931 2 1 +0.1006 iter: 33 11:04:05 -6.14 -3.70 -527.652854 2 1 +0.0971 iter: 34 11:04:59 -6.02 -3.78 -527.652727 2 1 +0.0888 iter: 35 11:05:53 -6.43 -3.80 -527.652816 2 1 +0.0937 iter: 36 11:06:47 -6.15 -3.84 -527.652620 2 1 +0.0785 iter: 37 11:07:42 -6.02 -3.91 -527.652541 2 1 +0.0781 iter: 38 11:08:36 -6.08 -3.96 -527.652428 2 1 +0.0630 iter: 39 11:09:30 -6.16 -3.97 -527.652556 2 1 +0.0657 iter: 40 11:10:24 -6.55 -3.92 -527.652384 2 1 +0.0539 iter: 41 11:11:19 -6.72 -4.03 -527.652350 2 1 +0.0488 Converged after 41 iterations. Dipole moment: (-62.211575, -46.326760, -0.218759) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.061858) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010413) 1 O ( 0.000000, 0.000000, -0.024195) 2 O ( 0.000000, 0.000000, 0.026364) 3 O ( 0.000000, 0.000000, 0.026242) 4 O ( 0.000000, 0.000000, -0.012358) 5 O ( 0.000000, 0.000000, -0.015183) 6 O ( 0.000000, 0.000000, 0.002588) 7 O ( 0.000000, 0.000000, 0.002712) 8 O ( 0.000000, 0.000000, 0.045621) 9 O ( 0.000000, 0.000000, 0.008623) 10 O ( 0.000000, 0.000000, -0.001201) 11 O ( 0.000000, 0.000000, -0.000906) 12 O ( 0.000000, 0.000000, 0.011567) 13 O ( 0.000000, 0.000000, 0.010227) 14 O ( 0.000000, 0.000000, 0.020110) 15 O ( 0.000000, 0.000000, -0.022603) 16 O ( 0.000000, 0.000000, 0.027533) 17 O ( 0.000000, 0.000000, 0.027353) 18 O ( 0.000000, 0.000000, -0.019243) 19 O ( 0.000000, 0.000000, -0.007211) 20 O ( 0.000000, 0.000000, 0.001830) 21 O ( 0.000000, 0.000000, 0.001488) 22 O ( 0.000000, 0.000000, 0.061890) 23 O ( 0.000000, 0.000000, -0.006987) 24 O ( 0.000000, 0.000000, 0.002193) 25 O ( 0.000000, 0.000000, 0.002192) 26 O ( 0.000000, 0.000000, 0.059240) 27 O ( 0.000000, 0.000000, 0.026392) 28 O ( 0.000000, 0.000000, 0.028388) 29 O ( 0.000000, 0.000000, 0.018931) 30 O ( 0.000000, 0.000000, -0.023333) 31 O ( 0.000000, 0.000000, 0.023545) 32 O ( 0.000000, 0.000000, 0.023573) 33 O ( 0.000000, 0.000000, -0.008701) 34 O ( 0.000000, 0.000000, -0.005010) 35 O ( 0.000000, 0.000000, 0.000684) 36 O ( 0.000000, 0.000000, 0.000888) 37 O ( 0.000000, 0.000000, 0.052049) 38 O ( 0.000000, 0.000000, 0.038514) 39 O ( 0.000000, 0.000000, 0.003909) 40 O ( 0.000000, 0.000000, 0.002109) 41 O ( 0.000000, 0.000000, -0.173797) 42 O ( 0.000000, 0.000000, 0.018774) 43 O ( 0.000000, 0.000000, 0.019499) 44 O ( 0.000000, 0.000000, -0.169144) 45 O ( 0.000000, 0.000000, -0.172811) 46 O ( 0.000000, 0.000000, -0.159028) 47 Ru ( 0.000000, 0.000000, 0.307218) 48 Ru ( 0.000000, 0.000000, -0.701527) 49 Ru ( 0.000000, 0.000000, 0.075054) 50 Ru ( 0.000000, 0.000000, -0.004463) 51 Ru ( 0.000000, 0.000000, 0.065932) 52 Ru ( 0.000000, 0.000000, -0.176673) 53 Ru ( 0.000000, 0.000000, -0.071847) 54 Ru ( 0.000000, 0.000000, 0.547031) 55 Ru ( 0.000000, 0.000000, 0.416701) 56 Ru ( 0.000000, 0.000000, -0.668691) 57 Ru ( 0.000000, 0.000000, 0.088252) 58 Ru ( 0.000000, 0.000000, -0.061988) 59 Ru ( 0.000000, 0.000000, -0.093520) 60 Ru ( 0.000000, 0.000000, -0.115726) 61 Ru ( 0.000000, 0.000000, -0.021583) 62 Ru ( 0.000000, 0.000000, 0.370375) 63 Ru ( 0.000000, 0.000000, -0.636020) 64 Ru ( 0.000000, 0.000000, 0.095997) 65 Ru ( 0.000000, 0.000000, -0.082259) 66 Ru ( 0.000000, 0.000000, 0.136048) 67 Ru ( 0.000000, 0.000000, -0.078316) 68 Ru ( 0.000000, 0.000000, -0.672331) 69 O ( 0.000000, 0.000000, -0.041684) 70 O ( 0.000000, 0.000000, -0.070957) 71 Ni ( 0.000000, 0.000000, 0.699351) 72 Ni ( 0.000000, 0.000000, 1.215675) 73 O ( 0.000000, 0.000000, 0.011279) 74 H ( 0.000000, 0.000000, 0.000733) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +396.045841 Potential: -555.453652 External: +0.000000 XC: -392.211893 Entropy (-ST): -0.327219 Local: +24.130964 -------------------------- Free energy: -527.815959 Extrapolated: -527.652350 Dipole-layer corrected work functions: 5.630375, 6.294070 eV Spin contamination: 5.013173 electrons Fermi level: -5.96222 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.01839 0.25153 -6.08472 0.30685 0 341 -5.98762 0.20811 -6.00233 0.23014 0 342 -5.94302 0.13505 -5.98843 0.20937 0 343 -5.92817 0.11201 -5.96224 0.16669 1 340 -6.07832 0.30356 -6.07635 0.30247 1 341 -6.02946 0.26442 -6.04663 0.28132 1 342 -5.98403 0.20244 -5.91632 0.09512 1 343 -5.89786 0.07210 -5.87144 0.04665 No gap Forces in eV/Ang: 0 O -0.00004 0.00488 -0.30120 1 O -0.00143 -0.01548 0.40953 2 O -0.47466 0.00376 -0.67524 3 O 0.47677 0.00499 -0.67594 4 O 0.00241 0.00278 -0.02356 5 O 0.00175 0.06004 0.16486 6 O 0.01452 -0.00115 -0.08927 7 O -0.01488 -0.00195 -0.08635 8 O -0.00170 0.01125 0.01962 9 O 0.00340 -0.02268 0.03534 10 O -0.00125 0.00399 0.00527 11 O 0.00684 -0.00233 0.00717 12 O 0.00211 0.00018 -0.00788 13 O -0.03385 0.02553 0.00677 14 O 0.00140 -0.01190 -0.34520 15 O 0.00050 -0.00324 0.38389 16 O -0.44993 -0.00674 -0.67671 17 O 0.44977 -0.00783 -0.67624 18 O 0.00294 -0.00177 0.01093 19 O 0.00096 -0.07876 0.43856 20 O -0.01413 0.00274 -0.08014 21 O 0.01247 0.00338 -0.08079 22 O 0.00324 0.01396 0.01378 23 O 0.00073 0.01469 -0.02558 24 O 0.00776 0.00415 0.00079 25 O -0.00306 0.01076 0.00190 26 O 0.05258 0.00129 0.04701 27 O 0.01050 0.03792 0.00362 28 O 0.01063 0.04014 -0.01556 29 O 0.00064 -0.01809 -0.35363 30 O -0.00102 0.01880 0.40578 31 O -0.47208 0.00401 -0.66511 32 O 0.47195 0.00447 -0.66548 33 O 0.00323 0.00859 0.00057 34 O 0.00245 -0.06093 0.47492 35 O -0.04431 -0.00317 -0.06082 36 O 0.04463 0.00032 -0.05701 37 O -0.00003 -0.07290 -0.03576 38 O 0.00418 0.01850 0.00310 39 O 0.00550 -0.00921 0.01121 40 O -0.00755 -0.01306 0.01555 41 O -0.00583 0.00362 -0.03150 42 O 0.01338 -0.01807 -0.01159 43 O 0.00566 -0.03433 -0.01042 44 O 0.00059 0.01414 1.63215 45 O 0.00010 -0.00670 1.61488 46 O -0.00026 -0.00982 1.64285 47 Ru 0.00012 0.00528 1.62259 48 Ru -0.00253 -0.00074 -2.52553 49 Ru 0.00430 0.02813 0.37010 50 Ru 0.00100 0.04835 -0.33913 51 Ru 0.00087 -0.04063 -0.00140 52 Ru 0.00168 -0.07308 -0.04346 53 Ru -0.00143 -0.09818 0.03230 54 Ru 0.00756 -0.00432 0.01673 55 Ru -0.00120 -0.01783 1.61382 56 Ru 0.00027 0.02862 -2.51374 57 Ru 0.00143 0.01754 0.37439 58 Ru -0.00167 0.03272 -0.31352 59 Ru -0.00692 0.02199 -0.01208 60 Ru 0.00553 0.02099 0.01717 61 Ru 0.01364 0.17427 -0.03508 62 Ru 0.00034 0.01522 1.62868 63 Ru 0.00094 -0.02662 -2.51205 64 Ru 0.00344 -0.04928 0.44367 65 Ru -0.00380 -0.02885 -0.35666 66 Ru 0.00524 0.00775 -0.02682 67 Ru -0.00506 0.06023 -0.02757 68 Ru 0.01222 0.06039 -0.02355 69 O 0.00501 0.03044 0.01807 70 O -0.00160 -0.01987 -0.01553 71 Ni 0.00347 -0.02242 -0.00475 72 Ni -0.00577 0.00221 0.00868 73 O 0.05130 0.02670 -0.00560 74 H -0.01999 -0.00405 -0.02325 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HRu O O O O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 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 3.199214 0.002893 20.167827 ( 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 0.003063 -0.029190 23.356309 ( 0.0000, 0.0000, 0.0000) 9 O 3.204658 -0.009393 22.727836 ( 0.0000, 0.0000, 0.0000) 10 O 1.252147 1.549047 21.411938 ( 0.0000, 0.0000, 0.0000) 11 O 5.147315 1.550681 21.413505 ( 0.0000, 0.0000, 0.0000) 12 O 0.016193 -0.024213 25.711746 ( 0.0000, 0.0000, 0.0000) 13 O 4.436979 1.566772 24.684259 ( 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 3.198276 3.110666 20.163524 ( 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 0.007858 2.997079 23.364399 ( 0.0000, 0.0000, 0.0000) 23 O 3.205269 3.105311 22.770861 ( 0.0000, 0.0000, 0.0000) 24 O 1.237715 4.656722 21.437529 ( 0.0000, 0.0000, 0.0000) 25 O 5.159885 4.656446 21.439806 ( 0.0000, 0.0000, 0.0000) 26 O -0.041611 3.050699 25.985969 ( 0.0000, 0.0000, 0.0000) 27 O 4.422254 4.715493 24.711466 ( 0.0000, 0.0000, 0.0000) 28 O 1.995030 4.726667 24.708470 ( 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 3.198129 6.212574 20.172462 ( 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 0.005743 6.292781 23.350880 ( 0.0000, 0.0000, 0.0000) 38 O 3.200083 6.215030 22.557631 ( 0.0000, 0.0000, 0.0000) 39 O 1.241173 7.787074 21.396762 ( 0.0000, 0.0000, 0.0000) 40 O 5.156468 7.786599 21.396578 ( 0.0000, 0.0000, 0.0000) 41 O 0.015172 6.353118 25.959268 ( 0.0000, 0.0000, 0.0000) 42 O 4.416496 7.747564 24.707567 ( 0.0000, 0.0000, 0.0000) 43 O 2.005744 7.747221 24.703441 ( 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 0.000912 0.009202 21.407744 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198432 1.559510 21.476692 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208695 -0.011303 24.917279 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013008 1.523930 24.622051 ( 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 0.001437 3.104016 21.442571 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197975 4.625516 21.455766 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.215530 3.221225 24.903574 ( 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 0.001113 6.229012 21.432377 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198536 7.799648 21.447098 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.012730 7.674174 24.745882 ( 0.0000, 0.0000, 0.0000) 69 O 3.154623 3.032999 26.587891 ( 0.0000, 0.0000, 0.0000) 70 O 3.206564 0.033898 26.608391 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.210362 6.225583 24.534376 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.017562 4.675410 24.714692 ( 0.0000, 0.0000, 1.1000) 73 O 1.981396 1.553439 24.670427 ( 0.0000, 0.0000, 0.0000) 74 H 0.696391 3.030763 26.624478 ( 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 11:13:46 -3.99 +inf -527.662039 2 1 +0.0023 iter: 2 11:14:40 -4.30 -3.16 -527.697451 3 1 +0.1404 iter: 3 11:15:34 -4.59 -2.82 -527.653359 3 1 +0.0396 iter: 4 11:16:28 -5.26 -3.71 -527.652508 2 1 +0.0354 iter: 5 11:17:23 -5.56 -3.88 -527.652495 2 1 +0.0346 iter: 6 11:18:17 -5.75 -3.98 -527.652330 2 1 +0.0272 iter: 7 11:19:11 -6.10 -4.02 -527.652485 2 1 +0.0355 Converged after 7 iterations. Dipole moment: (-62.257150, -46.212680, -0.219335) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.032065) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010314) 1 O ( 0.000000, 0.000000, -0.024314) 2 O ( 0.000000, 0.000000, 0.025737) 3 O ( 0.000000, 0.000000, 0.025615) 4 O ( 0.000000, 0.000000, -0.012373) 5 O ( 0.000000, 0.000000, -0.014947) 6 O ( 0.000000, 0.000000, 0.002547) 7 O ( 0.000000, 0.000000, 0.002667) 8 O ( 0.000000, 0.000000, 0.045187) 9 O ( 0.000000, 0.000000, 0.008079) 10 O ( 0.000000, 0.000000, -0.001266) 11 O ( 0.000000, 0.000000, -0.000938) 12 O ( 0.000000, 0.000000, 0.011535) 13 O ( 0.000000, 0.000000, 0.010103) 14 O ( 0.000000, 0.000000, 0.019859) 15 O ( 0.000000, 0.000000, -0.022832) 16 O ( 0.000000, 0.000000, 0.026883) 17 O ( 0.000000, 0.000000, 0.026709) 18 O ( 0.000000, 0.000000, -0.018984) 19 O ( 0.000000, 0.000000, -0.006963) 20 O ( 0.000000, 0.000000, 0.001789) 21 O ( 0.000000, 0.000000, 0.001442) 22 O ( 0.000000, 0.000000, 0.061742) 23 O ( 0.000000, 0.000000, -0.007239) 24 O ( 0.000000, 0.000000, 0.002132) 25 O ( 0.000000, 0.000000, 0.002138) 26 O ( 0.000000, 0.000000, 0.059463) 27 O ( 0.000000, 0.000000, 0.026365) 28 O ( 0.000000, 0.000000, 0.028444) 29 O ( 0.000000, 0.000000, 0.018655) 30 O ( 0.000000, 0.000000, -0.023361) 31 O ( 0.000000, 0.000000, 0.022988) 32 O ( 0.000000, 0.000000, 0.023014) 33 O ( 0.000000, 0.000000, -0.008566) 34 O ( 0.000000, 0.000000, -0.004885) 35 O ( 0.000000, 0.000000, 0.000664) 36 O ( 0.000000, 0.000000, 0.000866) 37 O ( 0.000000, 0.000000, 0.051866) 38 O ( 0.000000, 0.000000, 0.038023) 39 O ( 0.000000, 0.000000, 0.003789) 40 O ( 0.000000, 0.000000, 0.002020) 41 O ( 0.000000, 0.000000, -0.174125) 42 O ( 0.000000, 0.000000, 0.018536) 43 O ( 0.000000, 0.000000, 0.019263) 44 O ( 0.000000, 0.000000, -0.168862) 45 O ( 0.000000, 0.000000, -0.172222) 46 O ( 0.000000, 0.000000, -0.158527) 47 Ru ( 0.000000, 0.000000, 0.300255) 48 Ru ( 0.000000, 0.000000, -0.702334) 49 Ru ( 0.000000, 0.000000, 0.074879) 50 Ru ( 0.000000, 0.000000, -0.003205) 51 Ru ( 0.000000, 0.000000, 0.064180) 52 Ru ( 0.000000, 0.000000, -0.177948) 53 Ru ( 0.000000, 0.000000, -0.069173) 54 Ru ( 0.000000, 0.000000, 0.546965) 55 Ru ( 0.000000, 0.000000, 0.407654) 56 Ru ( 0.000000, 0.000000, -0.666412) 57 Ru ( 0.000000, 0.000000, 0.088181) 58 Ru ( 0.000000, 0.000000, -0.061248) 59 Ru ( 0.000000, 0.000000, -0.093739) 60 Ru ( 0.000000, 0.000000, -0.115398) 61 Ru ( 0.000000, 0.000000, -0.021349) 62 Ru ( 0.000000, 0.000000, 0.361478) 63 Ru ( 0.000000, 0.000000, -0.630109) 64 Ru ( 0.000000, 0.000000, 0.095687) 65 Ru ( 0.000000, 0.000000, -0.081207) 66 Ru ( 0.000000, 0.000000, 0.134856) 67 Ru ( 0.000000, 0.000000, -0.079393) 68 Ru ( 0.000000, 0.000000, -0.674297) 69 O ( 0.000000, 0.000000, -0.041436) 70 O ( 0.000000, 0.000000, -0.069505) 71 Ni ( 0.000000, 0.000000, 0.695607) 72 Ni ( 0.000000, 0.000000, 1.214216) 73 O ( 0.000000, 0.000000, 0.011178) 74 H ( 0.000000, 0.000000, 0.000734) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +395.989738 Potential: -555.385114 External: +0.000000 XC: -392.215773 Entropy (-ST): -0.327558 Local: +24.122443 -------------------------- Free energy: -527.816263 Extrapolated: -527.652485 Dipole-layer corrected work functions: 5.629173, 6.294616 eV Spin contamination: 4.999886 electrons Fermi level: -5.96189 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.01801 0.25147 -6.08674 0.30797 0 341 -5.98821 0.20954 -6.00319 0.23183 0 342 -5.94051 0.13156 -5.98831 0.20970 0 343 -5.92866 0.11323 -5.96154 0.16608 1 340 -6.07822 0.30368 -6.07576 0.30232 1 341 -6.02847 0.26370 -6.04812 0.28290 1 342 -5.98301 0.20135 -5.91452 0.09313 1 343 -5.89699 0.07149 -5.87229 0.04760 No gap Forces in eV/Ang: 0 O -0.00031 0.00495 -0.29324 1 O -0.00170 -0.00920 0.40272 2 O -0.48863 0.00556 -0.67339 3 O 0.49075 0.00681 -0.67413 4 O 0.00280 0.00208 0.03862 5 O 0.00099 0.06432 0.16592 6 O 0.01066 -0.00080 -0.07869 7 O -0.01090 -0.00150 -0.07612 8 O -0.00322 -0.01080 0.01498 9 O 0.00462 0.00465 -0.00509 10 O 0.01790 0.00706 0.00505 11 O -0.01031 0.00747 0.00841 12 O 0.00032 -0.00295 -0.00613 13 O 0.03439 -0.02596 -0.01680 14 O 0.00116 -0.01033 -0.33490 15 O 0.00049 -0.00303 0.37467 16 O -0.46164 -0.00636 -0.67247 17 O 0.46142 -0.00754 -0.67208 18 O -0.00040 0.00434 -0.01679 19 O 0.00174 -0.08801 0.46091 20 O -0.01533 0.00295 -0.08281 21 O 0.01356 0.00377 -0.08331 22 O 0.00067 0.01482 0.00703 23 O 0.00292 0.02011 0.04248 24 O 0.00848 -0.00836 0.00219 25 O -0.00889 -0.01052 0.00423 26 O 0.05840 0.01497 0.05466 27 O -0.06838 -0.05826 0.03606 28 O 0.03398 -0.07592 0.02399 29 O 0.00082 -0.02034 -0.34140 30 O -0.00119 0.01215 0.39448 31 O -0.47535 0.00177 -0.66251 32 O 0.47533 0.00223 -0.66298 33 O 0.00252 -0.01481 0.00017 34 O 0.00200 -0.05613 0.51126 35 O -0.04844 -0.00393 -0.05097 36 O 0.04878 -0.00076 -0.04806 37 O -0.00129 -0.05674 0.03289 38 O 0.00321 -0.02734 -0.00207 39 O 0.00565 0.00060 0.00897 40 O 0.00182 0.00107 0.01113 41 O -0.00523 -0.03149 -0.00472 42 O -0.03298 0.03188 0.00604 43 O 0.02123 0.02729 0.00892 44 O 0.00051 0.01839 1.64005 45 O 0.00013 -0.00762 1.61978 46 O -0.00024 -0.01294 1.65501 47 Ru 0.00020 0.00286 1.64639 48 Ru -0.00255 0.00059 -2.52681 49 Ru 0.00559 0.03223 0.37632 50 Ru 0.00096 0.04872 -0.32530 51 Ru -0.00408 -0.00246 0.01067 52 Ru 0.00583 0.01569 0.01658 53 Ru 0.00946 -0.00420 0.00714 54 Ru -0.01482 0.01548 0.00016 55 Ru -0.00125 -0.01728 1.64241 56 Ru 0.00026 0.02788 -2.51378 57 Ru 0.00138 0.01117 0.37377 58 Ru -0.00151 0.03497 -0.31592 59 Ru -0.00065 -0.01093 0.01346 60 Ru 0.00574 0.02069 -0.02530 61 Ru 0.02723 0.01218 -0.00036 62 Ru 0.00037 0.01721 1.65120 63 Ru 0.00094 -0.02700 -2.51555 64 Ru 0.00392 -0.04699 0.44179 65 Ru -0.00440 -0.03244 -0.35682 66 Ru -0.00248 0.00281 0.01232 67 Ru 0.00516 -0.02914 -0.01603 68 Ru -0.00085 -0.01535 -0.04703 69 O -0.00016 -0.02552 0.01271 70 O -0.00029 0.01934 -0.04458 71 Ni 0.00631 0.00330 0.01363 72 Ni -0.00903 0.01103 0.01530 73 O -0.04407 -0.01814 -0.02554 74 H -0.01282 -0.00167 -0.01383 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HRu O O O O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 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 3.199272 0.002885 20.167893 ( 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 0.003086 -0.029594 23.356516 ( 0.0000, 0.0000, 0.0000) 9 O 3.204735 -0.009283 22.728110 ( 0.0000, 0.0000, 0.0000) 10 O 1.252291 1.549192 21.411920 ( 0.0000, 0.0000, 0.0000) 11 O 5.147328 1.550696 21.413538 ( 0.0000, 0.0000, 0.0000) 12 O 0.016386 -0.024064 25.711920 ( 0.0000, 0.0000, 0.0000) 13 O 4.437183 1.566529 24.684415 ( 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 3.198303 3.110763 20.163427 ( 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 0.007936 2.996782 23.364297 ( 0.0000, 0.0000, 0.0000) 23 O 3.205355 3.105362 22.771318 ( 0.0000, 0.0000, 0.0000) 24 O 1.237808 4.656593 21.437459 ( 0.0000, 0.0000, 0.0000) 25 O 5.159796 4.656423 21.439765 ( 0.0000, 0.0000, 0.0000) 26 O -0.041077 3.050853 25.986911 ( 0.0000, 0.0000, 0.0000) 27 O 4.421622 4.714856 24.711862 ( 0.0000, 0.0000, 0.0000) 28 O 1.995197 4.725840 24.708547 ( 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 3.198170 6.212430 20.172734 ( 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 0.005858 6.292174 23.351037 ( 0.0000, 0.0000, 0.0000) 38 O 3.200128 6.215081 22.557438 ( 0.0000, 0.0000, 0.0000) 39 O 1.241319 7.787104 21.396702 ( 0.0000, 0.0000, 0.0000) 40 O 5.156380 7.786610 21.396599 ( 0.0000, 0.0000, 0.0000) 41 O 0.015104 6.352277 25.959084 ( 0.0000, 0.0000, 0.0000) 42 O 4.416324 7.747830 24.707655 ( 0.0000, 0.0000, 0.0000) 43 O 2.006127 7.747252 24.703552 ( 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 0.000969 0.008754 21.407410 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198521 1.558738 21.476322 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208572 -0.012162 24.916617 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013109 1.524235 24.622522 ( 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 0.001353 3.104285 21.442305 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198056 4.625883 21.455562 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.215656 3.222833 24.903590 ( 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 0.001229 6.229075 21.431685 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198489 7.800179 21.446434 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.012937 7.674442 24.745540 ( 0.0000, 0.0000, 0.0000) 69 O 3.154375 3.033014 26.588174 ( 0.0000, 0.0000, 0.0000) 70 O 3.206450 0.034034 26.608065 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.210388 6.225462 24.534528 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.017533 4.675369 24.715523 ( 0.0000, 0.0000, 1.1000) 73 O 1.981337 1.553256 24.670582 ( 0.0000, 0.0000, 0.0000) 74 H 0.696305 3.030717 26.624299 ( 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 11:21:39 -2.91 +inf -531.552321 2 1 +0.1793 iter: 2 11:22:33 -1.84 -1.83 -569.137109 4 1 +0.0798 iter: 3 11:23:27 -2.10 -1.35 -527.559376 4 1 +0.3201 iter: 4 11:24:21 -2.99 -2.63 -527.558297 3 1 +0.2618 iter: 5 11:25:16 -3.39 -2.79 -527.584991 2 1 +0.0735 iter: 6 11:26:10 -3.60 -2.99 -527.657042 3 1 +0.0221 iter: 7 11:27:04 -4.18 -2.77 -527.605522 3 1 -0.0651 iter: 8 11:27:58 -4.31 -3.21 -527.614880 3 1 -0.1520 iter: 9 11:28:52 -3.91 -3.32 -527.640918 2 1 -0.3509 iter: 10 11:29:46 -3.99 -3.37 -527.651261 2 1 -0.4353 iter: 11 11:30:40 -4.63 -3.22 -527.645505 2 1 -0.3570 iter: 12 11:31:34 -5.04 -3.44 -527.645176 2 1 -0.3468 iter: 13 11:32:29 -4.90 -3.53 -527.647118 2 1 -0.2805 iter: 14 11:33:23 -4.70 -3.66 -527.649152 2 1 -0.2055 iter: 15 11:34:17 -4.94 -3.72 -527.651135 2 1 -0.1315 iter: 16 11:35:11 -5.61 -3.62 -527.649741 2 1 -0.1607 iter: 17 11:36:05 -5.76 -3.83 -527.650062 2 1 -0.1395 iter: 18 11:36:59 -5.52 -3.92 -527.651247 2 1 -0.0692 iter: 19 11:37:54 -5.30 -3.97 -527.652340 2 1 -0.0004 iter: 20 11:38:48 -5.38 -3.91 -527.653230 2 1 +0.0500 iter: 21 11:39:42 -5.64 -3.83 -527.653840 2 1 +0.0831 iter: 22 11:40:36 -5.95 -3.78 -527.653827 2 1 +0.0930 iter: 23 11:41:30 -6.11 -3.80 -527.653473 2 1 +0.0857 iter: 24 11:42:24 -6.08 -3.84 -527.653505 2 1 +0.0907 iter: 25 11:43:19 -6.40 -3.74 -527.653114 2 1 +0.0840 iter: 26 11:44:13 -6.59 -3.90 -527.652970 2 1 +0.0757 iter: 27 11:45:07 -6.73 -3.91 -527.653037 2 1 +0.0793 iter: 28 11:46:01 -6.63 -3.97 -527.652817 2 1 +0.0724 iter: 29 11:46:55 -6.29 -4.06 -527.652751 2 1 +0.0697 Converged after 29 iterations. Dipole moment: (-62.323205, -46.124194, -0.220631) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.076335) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010532) 1 O ( 0.000000, 0.000000, -0.024232) 2 O ( 0.000000, 0.000000, 0.026918) 3 O ( 0.000000, 0.000000, 0.026798) 4 O ( 0.000000, 0.000000, -0.012516) 5 O ( 0.000000, 0.000000, -0.015212) 6 O ( 0.000000, 0.000000, 0.002593) 7 O ( 0.000000, 0.000000, 0.002714) 8 O ( 0.000000, 0.000000, 0.045628) 9 O ( 0.000000, 0.000000, 0.008169) 10 O ( 0.000000, 0.000000, -0.001268) 11 O ( 0.000000, 0.000000, -0.000965) 12 O ( 0.000000, 0.000000, 0.011620) 13 O ( 0.000000, 0.000000, 0.010351) 14 O ( 0.000000, 0.000000, 0.020395) 15 O ( 0.000000, 0.000000, -0.022598) 16 O ( 0.000000, 0.000000, 0.028069) 17 O ( 0.000000, 0.000000, 0.027893) 18 O ( 0.000000, 0.000000, -0.019012) 19 O ( 0.000000, 0.000000, -0.007188) 20 O ( 0.000000, 0.000000, 0.001837) 21 O ( 0.000000, 0.000000, 0.001493) 22 O ( 0.000000, 0.000000, 0.061720) 23 O ( 0.000000, 0.000000, -0.007305) 24 O ( 0.000000, 0.000000, 0.002123) 25 O ( 0.000000, 0.000000, 0.002121) 26 O ( 0.000000, 0.000000, 0.059377) 27 O ( 0.000000, 0.000000, 0.026390) 28 O ( 0.000000, 0.000000, 0.028519) 29 O ( 0.000000, 0.000000, 0.018996) 30 O ( 0.000000, 0.000000, -0.023508) 31 O ( 0.000000, 0.000000, 0.024047) 32 O ( 0.000000, 0.000000, 0.024078) 33 O ( 0.000000, 0.000000, -0.008608) 34 O ( 0.000000, 0.000000, -0.005023) 35 O ( 0.000000, 0.000000, 0.000729) 36 O ( 0.000000, 0.000000, 0.000926) 37 O ( 0.000000, 0.000000, 0.051995) 38 O ( 0.000000, 0.000000, 0.038200) 39 O ( 0.000000, 0.000000, 0.003827) 40 O ( 0.000000, 0.000000, 0.002052) 41 O ( 0.000000, 0.000000, -0.176079) 42 O ( 0.000000, 0.000000, 0.018589) 43 O ( 0.000000, 0.000000, 0.019298) 44 O ( 0.000000, 0.000000, -0.169371) 45 O ( 0.000000, 0.000000, -0.172459) 46 O ( 0.000000, 0.000000, -0.159583) 47 Ru ( 0.000000, 0.000000, 0.310618) 48 Ru ( 0.000000, 0.000000, -0.697383) 49 Ru ( 0.000000, 0.000000, 0.075975) 50 Ru ( 0.000000, 0.000000, -0.003562) 51 Ru ( 0.000000, 0.000000, 0.066136) 52 Ru ( 0.000000, 0.000000, -0.178160) 53 Ru ( 0.000000, 0.000000, -0.069359) 54 Ru ( 0.000000, 0.000000, 0.553935) 55 Ru ( 0.000000, 0.000000, 0.423397) 56 Ru ( 0.000000, 0.000000, -0.669751) 57 Ru ( 0.000000, 0.000000, 0.088024) 58 Ru ( 0.000000, 0.000000, -0.061589) 59 Ru ( 0.000000, 0.000000, -0.096589) 60 Ru ( 0.000000, 0.000000, -0.114697) 61 Ru ( 0.000000, 0.000000, -0.020428) 62 Ru ( 0.000000, 0.000000, 0.375219) 63 Ru ( 0.000000, 0.000000, -0.641269) 64 Ru ( 0.000000, 0.000000, 0.097285) 65 Ru ( 0.000000, 0.000000, -0.082792) 66 Ru ( 0.000000, 0.000000, 0.136313) 67 Ru ( 0.000000, 0.000000, -0.081439) 68 Ru ( 0.000000, 0.000000, -0.681080) 69 O ( 0.000000, 0.000000, -0.041140) 70 O ( 0.000000, 0.000000, -0.069549) 71 Ni ( 0.000000, 0.000000, 0.700749) 72 Ni ( 0.000000, 0.000000, 1.214504) 73 O ( 0.000000, 0.000000, 0.011448) 74 H ( 0.000000, 0.000000, 0.000742) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +395.459655 Potential: -554.854375 External: +0.000000 XC: -392.218222 Entropy (-ST): -0.326428 Local: +24.123405 -------------------------- Free energy: -527.815965 Extrapolated: -527.652751 Dipole-layer corrected work functions: 5.628539, 6.297915 eV Spin contamination: 5.029984 electrons Fermi level: -5.96323 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.01980 0.25203 -6.08751 0.30771 0 341 -5.98907 0.20881 -6.00410 0.23123 0 342 -5.94538 0.13724 -5.98963 0.20967 0 343 -5.92925 0.11213 -5.96285 0.16604 1 340 -6.07972 0.30378 -6.07719 0.30238 1 341 -6.03182 0.26589 -6.04835 0.28196 1 342 -5.98573 0.20356 -5.91258 0.08880 1 343 -5.89900 0.07225 -5.87282 0.04696 No gap Forces in eV/Ang: 0 O -0.00020 0.00527 -0.29507 1 O -0.00166 -0.00730 0.39552 2 O -0.47457 0.00168 -0.67618 3 O 0.47668 0.00291 -0.67686 4 O 0.00135 0.00469 -0.01385 5 O 0.00139 0.06094 0.15841 6 O 0.01389 -0.00035 -0.08108 7 O -0.01414 -0.00118 -0.07823 8 O -0.00101 0.01793 0.00714 9 O 0.00137 -0.00780 0.00961 10 O -0.00869 0.00245 -0.00094 11 O 0.01074 0.00210 0.00043 12 O -0.00031 0.00312 -0.00027 13 O -0.01918 0.00579 -0.00460 14 O 0.00116 -0.01192 -0.33426 15 O 0.00052 -0.00656 0.36747 16 O -0.44850 -0.00407 -0.67541 17 O 0.44833 -0.00520 -0.67495 18 O 0.00071 -0.00638 0.01231 19 O 0.00069 -0.08479 0.44370 20 O -0.01286 0.00263 -0.08188 21 O 0.01115 0.00355 -0.08233 22 O -0.00026 0.01690 -0.00072 23 O 0.00108 -0.00629 -0.01494 24 O 0.00207 0.00171 0.00088 25 O 0.00225 0.00221 0.00238 26 O -0.00821 0.00445 -0.01649 27 O 0.02176 0.04102 0.01327 28 O -0.02003 0.03481 0.00518 29 O 0.00068 -0.01854 -0.34393 30 O -0.00115 0.01379 0.39371 31 O -0.46900 0.00344 -0.66548 32 O 0.46890 0.00395 -0.66591 33 O 0.00162 0.00513 -0.00779 34 O 0.00265 -0.05615 0.48349 35 O -0.04571 -0.00406 -0.05186 36 O 0.04604 -0.00083 -0.04832 37 O -0.00023 -0.05443 -0.00194 38 O 0.00096 0.00958 -0.00270 39 O 0.00246 -0.00985 0.00466 40 O 0.00048 -0.01076 0.00548 41 O -0.00325 0.02933 -0.03720 42 O 0.00770 -0.02559 -0.00368 43 O -0.01016 -0.02388 -0.00047 44 O 0.00059 0.01648 1.65023 45 O 0.00010 -0.00874 1.62980 46 O -0.00022 -0.00999 1.66341 47 Ru 0.00013 0.00299 1.63684 48 Ru -0.00255 0.00353 -2.53039 49 Ru 0.00525 0.02986 0.37382 50 Ru 0.00108 0.05179 -0.33752 51 Ru -0.00243 0.01584 0.02250 52 Ru 0.00406 0.03456 0.01797 53 Ru 0.01409 0.03329 0.03632 54 Ru -0.01120 0.00420 0.00220 55 Ru -0.00116 -0.01574 1.63691 56 Ru 0.00015 0.02360 -2.51942 57 Ru 0.00137 0.01362 0.37328 58 Ru -0.00154 0.03297 -0.32641 59 Ru 0.00139 -0.02066 0.02212 60 Ru 0.00280 0.00245 -0.00293 61 Ru 0.01570 -0.07524 0.03412 62 Ru 0.00033 0.01539 1.64847 63 Ru 0.00097 -0.02568 -2.52402 64 Ru 0.00372 -0.04727 0.44656 65 Ru -0.00418 -0.03318 -0.36453 66 Ru -0.00268 -0.00296 0.03771 67 Ru 0.00580 -0.03643 0.00757 68 Ru -0.00171 -0.02028 -0.02002 69 O 0.00478 -0.00097 -0.02235 70 O -0.00151 0.00005 -0.03422 71 Ni 0.00456 0.00954 0.00937 72 Ni -0.01094 0.01068 0.00678 73 O 0.01468 0.00750 -0.01536 74 H 0.03284 -0.00495 0.02508 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HRu O O O O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 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 3.199311 0.002990 20.167756 ( 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 0.003082 -0.029348 23.356655 ( 0.0000, 0.0000, 0.0000) 9 O 3.204775 -0.009309 22.728019 ( 0.0000, 0.0000, 0.0000) 10 O 1.252194 1.549291 21.411927 ( 0.0000, 0.0000, 0.0000) 11 O 5.147525 1.550755 21.413572 ( 0.0000, 0.0000, 0.0000) 12 O 0.016439 -0.024126 25.711934 ( 0.0000, 0.0000, 0.0000) 13 O 4.436982 1.566820 24.684224 ( 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 3.198335 3.110698 20.163481 ( 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 0.007951 2.996860 23.364562 ( 0.0000, 0.0000, 0.0000) 23 O 3.205351 3.105337 22.771172 ( 0.0000, 0.0000, 0.0000) 24 O 1.237792 4.656651 21.437479 ( 0.0000, 0.0000, 0.0000) 25 O 5.159876 4.656480 21.439801 ( 0.0000, 0.0000, 0.0000) 26 O -0.040823 3.050643 25.987312 ( 0.0000, 0.0000, 0.0000) 27 O 4.421955 4.715355 24.712303 ( 0.0000, 0.0000, 0.0000) 28 O 1.994941 4.726380 24.708781 ( 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 3.198203 6.212499 20.172785 ( 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 0.005941 6.291223 23.351017 ( 0.0000, 0.0000, 0.0000) 38 O 3.200152 6.215116 22.557462 ( 0.0000, 0.0000, 0.0000) 39 O 1.241289 7.786951 21.396721 ( 0.0000, 0.0000, 0.0000) 40 O 5.156482 7.786467 21.396672 ( 0.0000, 0.0000, 0.0000) 41 O 0.015025 6.352625 25.958602 ( 0.0000, 0.0000, 0.0000) 42 O 4.416552 7.747494 24.707654 ( 0.0000, 0.0000, 0.0000) 43 O 2.006069 7.746885 24.703627 ( 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 0.001009 0.008935 21.407469 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198599 1.559273 21.476532 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208728 -0.011650 24.916169 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013004 1.524370 24.622758 ( 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 0.001426 3.104172 21.442615 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198073 4.625805 21.455463 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.215778 3.221694 24.903878 ( 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 0.001232 6.228949 21.432125 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198594 7.799764 21.446470 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.012921 7.674308 24.745081 ( 0.0000, 0.0000, 0.0000) 69 O 3.154357 3.032916 26.588192 ( 0.0000, 0.0000, 0.0000) 70 O 3.206363 0.034170 26.607819 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.210378 6.225560 24.534737 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.017254 4.675633 24.716301 ( 0.0000, 0.0000, 1.1000) 73 O 1.981637 1.553277 24.670226 ( 0.0000, 0.0000, 0.0000) 74 H 0.696868 3.030601 26.624710 ( 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 11:49:23 -3.53 +inf -528.433429 3 1 +0.3663 iter: 2 11:50:17 -2.55 -2.18 -535.834705 3 1 +0.8259 iter: 3 11:51:11 -2.73 -1.61 -527.654023 3 1 +0.1974 iter: 4 11:52:05 -3.55 -2.95 -527.650715 2 1 +0.0901 iter: 5 11:53:00 -3.90 -3.09 -527.654639 2 1 -0.0978 iter: 6 11:53:54 -4.13 -3.28 -527.654685 3 1 -0.1065 iter: 7 11:54:48 -4.67 -3.26 -527.650755 2 1 -0.1337 iter: 8 11:55:42 -4.92 -3.58 -527.649144 2 1 -0.1199 iter: 9 11:56:36 -5.05 -3.74 -527.650127 2 1 -0.1037 iter: 10 11:57:30 -5.00 -3.79 -527.651762 2 1 -0.0971 iter: 11 11:58:25 -5.69 -3.72 -527.650885 2 1 -0.0820 iter: 12 11:59:19 -5.97 -3.95 -527.651097 2 1 -0.0753 iter: 13 12:00:13 -5.96 -4.05 -527.651461 2 1 -0.0560 iter: 14 12:01:07 -5.78 -4.13 -527.651903 2 1 -0.0267 iter: 15 12:02:01 -5.95 -4.19 -527.652265 2 1 -0.0054 iter: 16 12:02:56 -6.70 -4.11 -527.651947 2 1 -0.0205 Converged after 16 iterations. Dipole moment: (-62.334112, -46.198732, -0.222085) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.028981) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009781) 1 O ( 0.000000, 0.000000, -0.024617) 2 O ( 0.000000, 0.000000, 0.024329) 3 O ( 0.000000, 0.000000, 0.024207) 4 O ( 0.000000, 0.000000, -0.012176) 5 O ( 0.000000, 0.000000, -0.014397) 6 O ( 0.000000, 0.000000, 0.002368) 7 O ( 0.000000, 0.000000, 0.002482) 8 O ( 0.000000, 0.000000, 0.044833) 9 O ( 0.000000, 0.000000, 0.008227) 10 O ( 0.000000, 0.000000, -0.001254) 11 O ( 0.000000, 0.000000, -0.000960) 12 O ( 0.000000, 0.000000, 0.012465) 13 O ( 0.000000, 0.000000, 0.009884) 14 O ( 0.000000, 0.000000, 0.019202) 15 O ( 0.000000, 0.000000, -0.022808) 16 O ( 0.000000, 0.000000, 0.025309) 17 O ( 0.000000, 0.000000, 0.025146) 18 O ( 0.000000, 0.000000, -0.018746) 19 O ( 0.000000, 0.000000, -0.006360) 20 O ( 0.000000, 0.000000, 0.001625) 21 O ( 0.000000, 0.000000, 0.001278) 22 O ( 0.000000, 0.000000, 0.061285) 23 O ( 0.000000, 0.000000, -0.006980) 24 O ( 0.000000, 0.000000, 0.002101) 25 O ( 0.000000, 0.000000, 0.002100) 26 O ( 0.000000, 0.000000, 0.059318) 27 O ( 0.000000, 0.000000, 0.026391) 28 O ( 0.000000, 0.000000, 0.028437) 29 O ( 0.000000, 0.000000, 0.017689) 30 O ( 0.000000, 0.000000, -0.023669) 31 O ( 0.000000, 0.000000, 0.021364) 32 O ( 0.000000, 0.000000, 0.021390) 33 O ( 0.000000, 0.000000, -0.008351) 34 O ( 0.000000, 0.000000, -0.004342) 35 O ( 0.000000, 0.000000, 0.000552) 36 O ( 0.000000, 0.000000, 0.000755) 37 O ( 0.000000, 0.000000, 0.051924) 38 O ( 0.000000, 0.000000, 0.037838) 39 O ( 0.000000, 0.000000, 0.003670) 40 O ( 0.000000, 0.000000, 0.001887) 41 O ( 0.000000, 0.000000, -0.175290) 42 O ( 0.000000, 0.000000, 0.018486) 43 O ( 0.000000, 0.000000, 0.019214) 44 O ( 0.000000, 0.000000, -0.168566) 45 O ( 0.000000, 0.000000, -0.171478) 46 O ( 0.000000, 0.000000, -0.158432) 47 Ru ( 0.000000, 0.000000, 0.284801) 48 Ru ( 0.000000, 0.000000, -0.694788) 49 Ru ( 0.000000, 0.000000, 0.072370) 50 Ru ( 0.000000, 0.000000, -0.001163) 51 Ru ( 0.000000, 0.000000, 0.062653) 52 Ru ( 0.000000, 0.000000, -0.174045) 53 Ru ( 0.000000, 0.000000, -0.068669) 54 Ru ( 0.000000, 0.000000, 0.545379) 55 Ru ( 0.000000, 0.000000, 0.387050) 56 Ru ( 0.000000, 0.000000, -0.658408) 57 Ru ( 0.000000, 0.000000, 0.084037) 58 Ru ( 0.000000, 0.000000, -0.058396) 59 Ru ( 0.000000, 0.000000, -0.094050) 60 Ru ( 0.000000, 0.000000, -0.110896) 61 Ru ( 0.000000, 0.000000, -0.020232) 62 Ru ( 0.000000, 0.000000, 0.339632) 63 Ru ( 0.000000, 0.000000, -0.634139) 64 Ru ( 0.000000, 0.000000, 0.092436) 65 Ru ( 0.000000, 0.000000, -0.076563) 66 Ru ( 0.000000, 0.000000, 0.129652) 67 Ru ( 0.000000, 0.000000, -0.079454) 68 Ru ( 0.000000, 0.000000, -0.672649) 69 O ( 0.000000, 0.000000, -0.041257) 70 O ( 0.000000, 0.000000, -0.068993) 71 Ni ( 0.000000, 0.000000, 0.693300) 72 Ni ( 0.000000, 0.000000, 1.214434) 73 O ( 0.000000, 0.000000, 0.010922) 74 H ( 0.000000, 0.000000, 0.000734) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +396.104915 Potential: -555.521274 External: +0.000000 XC: -392.192079 Entropy (-ST): -0.328610 Local: +24.120795 -------------------------- Free energy: -527.816252 Extrapolated: -527.651947 Dipole-layer corrected work functions: 5.626589, 6.300376 eV Spin contamination: 4.933441 electrons Fermi level: -5.96348 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.01841 0.25000 -6.08683 0.30726 0 341 -5.98601 0.20360 -6.00411 0.23088 0 342 -5.93987 0.12803 -5.99268 0.21400 0 343 -5.92922 0.11169 -5.96315 0.16611 1 340 -6.07788 0.30262 -6.07919 0.30335 1 341 -6.02793 0.26133 -6.04860 0.28195 1 342 -5.98296 0.19873 -5.92387 0.10390 1 343 -5.89832 0.07120 -5.87476 0.04833 No gap Forces in eV/Ang: 0 O -0.00013 0.00593 -0.29125 1 O -0.00156 -0.01190 0.40824 2 O -0.48112 0.00457 -0.67181 3 O 0.48321 0.00582 -0.67258 4 O 0.00207 0.00293 -0.01799 5 O 0.00168 0.06132 0.16532 6 O 0.01205 -0.00132 -0.07817 7 O -0.01228 -0.00219 -0.07524 8 O -0.00033 0.01493 0.00253 9 O 0.00259 -0.00725 0.01690 10 O -0.00745 0.00394 0.00178 11 O 0.01008 0.00247 0.00278 12 O -0.00020 0.00668 -0.00133 13 O -0.02377 0.01715 -0.00734 14 O 0.00112 -0.01229 -0.33484 15 O 0.00052 -0.00234 0.38018 16 O -0.45827 -0.00615 -0.67187 17 O 0.45800 -0.00726 -0.67153 18 O 0.00141 -0.00543 0.01796 19 O 0.00072 -0.08380 0.44993 20 O -0.01489 0.00348 -0.07886 21 O 0.01323 0.00434 -0.07933 22 O 0.00090 0.00817 0.00179 23 O -0.00026 -0.00875 -0.02862 24 O 0.00217 0.00399 0.00203 25 O 0.00260 0.00562 0.00321 26 O -0.00835 -0.00002 -0.02316 27 O 0.02521 0.05842 0.02189 28 O -0.01901 0.05110 0.01090 29 O 0.00081 -0.01913 -0.34237 30 O -0.00112 0.01395 0.40476 31 O -0.47672 0.00251 -0.66275 32 O 0.47672 0.00296 -0.66318 33 O 0.00261 0.00562 -0.00394 34 O 0.00253 -0.05594 0.48502 35 O -0.04638 -0.00396 -0.04996 36 O 0.04677 -0.00068 -0.04628 37 O 0.00074 -0.05256 -0.00893 38 O 0.00144 0.01343 0.00689 39 O 0.00207 -0.01223 0.00767 40 O 0.00026 -0.01386 0.00916 41 O -0.00444 0.01948 -0.04495 42 O 0.01275 -0.03780 -0.01331 43 O -0.01170 -0.03971 -0.01039 44 O 0.00053 0.01607 1.61862 45 O 0.00015 -0.00761 1.60507 46 O -0.00026 -0.01068 1.62899 47 Ru 0.00016 0.00417 1.64323 48 Ru -0.00250 -0.00022 -2.51858 49 Ru 0.00507 0.03107 0.38111 50 Ru 0.00102 0.05016 -0.31934 51 Ru -0.00243 0.00619 0.01616 52 Ru 0.00229 0.01546 0.00425 53 Ru 0.00843 0.00442 0.05190 54 Ru -0.00373 0.00474 0.00316 55 Ru -0.00123 -0.01667 1.63944 56 Ru 0.00031 0.02639 -2.50450 57 Ru 0.00132 0.01316 0.37747 58 Ru -0.00158 0.03381 -0.30505 59 Ru 0.00073 -0.01141 0.01307 60 Ru 0.00262 0.00344 0.00533 61 Ru 0.01163 -0.01247 0.02113 62 Ru 0.00031 0.01545 1.65065 63 Ru 0.00095 -0.02465 -2.50675 64 Ru 0.00370 -0.04713 0.45100 65 Ru -0.00429 -0.03319 -0.34552 66 Ru -0.00114 -0.00432 0.02476 67 Ru 0.00300 -0.01861 0.00739 68 Ru 0.00130 -0.02590 -0.00378 69 O 0.00303 0.00220 -0.00857 70 O -0.00299 -0.00387 -0.03731 71 Ni 0.00471 0.00190 0.00888 72 Ni -0.00702 0.01739 0.00795 73 O 0.02149 0.01574 -0.01858 74 H 0.02497 -0.00532 0.01767 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HRu O O O O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 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 3.199543 0.003430 20.167399 ( 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 0.003166 -0.028083 23.357204 ( 0.0000, 0.0000, 0.0000) 9 O 3.205035 -0.009352 22.727246 ( 0.0000, 0.0000, 0.0000) 10 O 1.251994 1.549666 21.412098 ( 0.0000, 0.0000, 0.0000) 11 O 5.148285 1.550997 21.413913 ( 0.0000, 0.0000, 0.0000) 12 O 0.016792 -0.024384 25.711480 ( 0.0000, 0.0000, 0.0000) 13 O 4.436634 1.568883 24.683220 ( 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 3.198537 3.110451 20.163802 ( 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 0.008081 2.996999 23.366433 ( 0.0000, 0.0000, 0.0000) 23 O 3.205267 3.105628 22.769991 ( 0.0000, 0.0000, 0.0000) 24 O 1.237803 4.657037 21.437480 ( 0.0000, 0.0000, 0.0000) 25 O 5.160241 4.656762 21.439907 ( 0.0000, 0.0000, 0.0000) 26 O -0.039527 3.049218 25.989006 ( 0.0000, 0.0000, 0.0000) 27 O 4.423268 4.718244 24.715211 ( 0.0000, 0.0000, 0.0000) 28 O 1.994100 4.729240 24.710396 ( 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 3.198412 6.212768 20.173143 ( 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 0.006502 6.286342 23.350931 ( 0.0000, 0.0000, 0.0000) 38 O 3.200266 6.214987 22.557865 ( 0.0000, 0.0000, 0.0000) 39 O 1.241011 7.786175 21.396967 ( 0.0000, 0.0000, 0.0000) 40 O 5.157242 7.785740 21.397200 ( 0.0000, 0.0000, 0.0000) 41 O 0.014564 6.354022 25.955971 ( 0.0000, 0.0000, 0.0000) 42 O 4.417608 7.745764 24.707267 ( 0.0000, 0.0000, 0.0000) 43 O 2.005770 7.744847 24.703652 ( 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 0.001195 0.009816 21.407733 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198926 1.561653 21.477493 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209417 -0.009639 24.914463 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012792 1.525105 24.623917 ( 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 0.001838 3.103667 21.444074 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198143 4.625438 21.455373 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.216176 3.217482 24.905228 ( 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 0.001276 6.228133 21.434240 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199078 7.797926 21.447034 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.012950 7.672946 24.743421 ( 0.0000, 0.0000, 0.0000) 69 O 3.154103 3.032584 26.588607 ( 0.0000, 0.0000, 0.0000) 70 O 3.205748 0.034668 26.606081 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.210367 6.225729 24.535924 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.015960 4.677189 24.720380 ( 0.0000, 0.0000, 1.1000) 73 O 1.982393 1.553582 24.668259 ( 0.0000, 0.0000, 0.0000) 74 H 0.699956 3.029924 26.626906 ( 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 12:05:25 -3.11 +inf -527.948396 2 1 +0.1331 iter: 2 12:06:20 -2.83 -2.36 -530.148118 3 1 +0.3476 iter: 3 12:07:15 -3.09 -1.93 -527.656282 2 1 +0.0286 iter: 4 12:08:11 -3.82 -3.24 -527.654161 2 1 +0.0136 iter: 5 12:09:06 -4.14 -3.39 -527.652476 2 1 +0.0137 iter: 6 12:10:01 -5.08 -3.55 -527.652656 2 1 -0.0094 iter: 7 12:10:56 -5.03 -3.50 -527.651632 2 1 +0.0184 iter: 8 12:11:52 -5.50 -3.66 -527.651197 2 1 +0.0188 iter: 9 12:12:47 -5.67 -3.81 -527.651342 2 1 +0.0233 iter: 10 12:13:43 -5.83 -3.89 -527.651654 2 1 +0.0203 iter: 11 12:14:38 -6.50 -3.89 -527.651681 2 1 +0.0265 iter: 12 12:15:33 -6.51 -3.94 -527.651763 2 1 +0.0222 iter: 13 12:16:28 -6.20 -4.02 -527.651881 2 1 +0.0194 Converged after 13 iterations. Dipole moment: (-62.431859, -46.532689, -0.220622) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.022480) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009965) 1 O ( 0.000000, 0.000000, -0.024458) 2 O ( 0.000000, 0.000000, 0.025107) 3 O ( 0.000000, 0.000000, 0.024990) 4 O ( 0.000000, 0.000000, -0.012017) 5 O ( 0.000000, 0.000000, -0.014741) 6 O ( 0.000000, 0.000000, 0.002424) 7 O ( 0.000000, 0.000000, 0.002543) 8 O ( 0.000000, 0.000000, 0.045371) 9 O ( 0.000000, 0.000000, 0.008903) 10 O ( 0.000000, 0.000000, -0.001123) 11 O ( 0.000000, 0.000000, -0.000851) 12 O ( 0.000000, 0.000000, 0.012300) 13 O ( 0.000000, 0.000000, 0.010134) 14 O ( 0.000000, 0.000000, 0.019492) 15 O ( 0.000000, 0.000000, -0.022693) 16 O ( 0.000000, 0.000000, 0.026241) 17 O ( 0.000000, 0.000000, 0.026076) 18 O ( 0.000000, 0.000000, -0.018983) 19 O ( 0.000000, 0.000000, -0.006717) 20 O ( 0.000000, 0.000000, 0.001714) 21 O ( 0.000000, 0.000000, 0.001367) 22 O ( 0.000000, 0.000000, 0.061914) 23 O ( 0.000000, 0.000000, -0.006605) 24 O ( 0.000000, 0.000000, 0.002149) 25 O ( 0.000000, 0.000000, 0.002157) 26 O ( 0.000000, 0.000000, 0.059124) 27 O ( 0.000000, 0.000000, 0.026492) 28 O ( 0.000000, 0.000000, 0.028160) 29 O ( 0.000000, 0.000000, 0.018171) 30 O ( 0.000000, 0.000000, -0.023485) 31 O ( 0.000000, 0.000000, 0.022308) 32 O ( 0.000000, 0.000000, 0.022330) 33 O ( 0.000000, 0.000000, -0.008601) 34 O ( 0.000000, 0.000000, -0.004650) 35 O ( 0.000000, 0.000000, 0.000598) 36 O ( 0.000000, 0.000000, 0.000805) 37 O ( 0.000000, 0.000000, 0.052359) 38 O ( 0.000000, 0.000000, 0.038425) 39 O ( 0.000000, 0.000000, 0.003810) 40 O ( 0.000000, 0.000000, 0.001947) 41 O ( 0.000000, 0.000000, -0.171838) 42 O ( 0.000000, 0.000000, 0.018741) 43 O ( 0.000000, 0.000000, 0.019601) 44 O ( 0.000000, 0.000000, -0.168555) 45 O ( 0.000000, 0.000000, -0.171812) 46 O ( 0.000000, 0.000000, -0.158439) 47 Ru ( 0.000000, 0.000000, 0.293085) 48 Ru ( 0.000000, 0.000000, -0.695436) 49 Ru ( 0.000000, 0.000000, 0.072589) 50 Ru ( 0.000000, 0.000000, -0.003443) 51 Ru ( 0.000000, 0.000000, 0.065861) 52 Ru ( 0.000000, 0.000000, -0.171411) 53 Ru ( 0.000000, 0.000000, -0.072119) 54 Ru ( 0.000000, 0.000000, 0.547402) 55 Ru ( 0.000000, 0.000000, 0.398543) 56 Ru ( 0.000000, 0.000000, -0.661120) 57 Ru ( 0.000000, 0.000000, 0.085020) 58 Ru ( 0.000000, 0.000000, -0.059624) 59 Ru ( 0.000000, 0.000000, -0.092670) 60 Ru ( 0.000000, 0.000000, -0.112017) 61 Ru ( 0.000000, 0.000000, -0.021950) 62 Ru ( 0.000000, 0.000000, 0.352862) 63 Ru ( 0.000000, 0.000000, -0.634148) 64 Ru ( 0.000000, 0.000000, 0.094373) 65 Ru ( 0.000000, 0.000000, -0.078973) 66 Ru ( 0.000000, 0.000000, 0.130318) 67 Ru ( 0.000000, 0.000000, -0.077123) 68 Ru ( 0.000000, 0.000000, -0.667198) 69 O ( 0.000000, 0.000000, -0.041693) 70 O ( 0.000000, 0.000000, -0.071134) 71 Ni ( 0.000000, 0.000000, 0.690142) 72 Ni ( 0.000000, 0.000000, 1.215338) 73 O ( 0.000000, 0.000000, 0.011184) 74 H ( 0.000000, 0.000000, 0.000729) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +395.719891 Potential: -555.166520 External: +0.000000 XC: -392.149436 Entropy (-ST): -0.328235 Local: +24.108301 -------------------------- Free energy: -527.815998 Extrapolated: -527.651881 Dipole-layer corrected work functions: 5.626579, 6.295928 eV Spin contamination: 4.964001 electrons Fermi level: -5.96125 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.01720 0.25126 -6.08225 0.30611 0 341 -5.98403 0.20399 -5.99995 0.22813 0 342 -5.94000 0.13177 -5.98946 0.21248 0 343 -5.92847 0.11390 -5.96101 0.16627 1 340 -6.07603 0.30284 -6.07643 0.30306 1 341 -6.02768 0.26353 -6.04543 0.28112 1 342 -5.98194 0.20066 -5.91881 0.09988 1 343 -5.89653 0.07170 -5.87139 0.04739 No gap Forces in eV/Ang: 0 O 0.00003 0.00718 -0.29461 1 O -0.00150 -0.00993 0.39532 2 O -0.47874 0.00348 -0.67484 3 O 0.48080 0.00473 -0.67559 4 O 0.00457 -0.00956 -0.02103 5 O 0.00196 0.06188 0.16087 6 O 0.01337 -0.00128 -0.08230 7 O -0.01332 -0.00230 -0.07862 8 O -0.00284 0.00645 -0.01175 9 O 0.00726 -0.01225 0.03865 10 O -0.00432 0.01117 0.00794 11 O 0.01180 0.00878 0.00948 12 O -0.00129 0.01114 -0.00223 13 O -0.04163 0.04663 0.00746 14 O 0.00135 -0.01319 -0.33665 15 O 0.00039 -0.00335 0.37348 16 O -0.45340 -0.00544 -0.67472 17 O 0.45310 -0.00657 -0.67428 18 O 0.00413 -0.00030 0.01233 19 O 0.00144 -0.08302 0.44257 20 O -0.01338 0.00357 -0.07983 21 O 0.01187 0.00442 -0.07958 22 O 0.00496 -0.00602 0.00024 23 O 0.00406 0.00254 -0.04731 24 O 0.00613 0.00176 0.00288 25 O -0.00037 0.00486 0.00648 26 O 0.00895 -0.00908 0.00178 27 O 0.00433 0.04872 0.04651 28 O 0.00555 0.02394 0.01635 29 O 0.00084 -0.01812 -0.34349 30 O -0.00117 0.01271 0.39599 31 O -0.47276 0.00295 -0.66470 32 O 0.47271 0.00338 -0.66518 33 O 0.00684 0.01283 0.00170 34 O 0.00222 -0.05567 0.47018 35 O -0.04548 -0.00378 -0.05272 36 O 0.04597 -0.00036 -0.04829 37 O 0.00371 -0.08154 -0.01888 38 O 0.00405 0.01116 -0.00262 39 O 0.00257 -0.01443 0.02118 40 O 0.00119 -0.01980 0.02640 41 O -0.00555 -0.01854 -0.03927 42 O 0.00635 -0.03548 -0.02542 43 O -0.00350 -0.04802 -0.02136 44 O 0.00053 0.01706 1.63875 45 O 0.00005 -0.00725 1.62148 46 O -0.00029 -0.01241 1.65250 47 Ru 0.00014 0.00380 1.63703 48 Ru -0.00230 0.00258 -2.52429 49 Ru 0.00481 0.03325 0.39254 50 Ru 0.00024 0.05183 -0.32344 51 Ru 0.00054 -0.03288 0.00554 52 Ru -0.00255 -0.05670 -0.04733 53 Ru -0.01062 -0.09211 0.04196 54 Ru 0.01902 -0.01889 -0.00044 55 Ru -0.00126 -0.01638 1.63287 56 Ru 0.00052 0.02462 -2.51215 57 Ru 0.00188 0.01093 0.37552 58 Ru -0.00209 0.03481 -0.30516 59 Ru -0.00527 0.01607 -0.00963 60 Ru 0.00329 0.00863 0.00943 61 Ru 0.00284 0.18049 -0.04976 62 Ru 0.00033 0.01540 1.64390 63 Ru 0.00109 -0.02549 -2.51361 64 Ru 0.00391 -0.04476 0.45177 65 Ru -0.00439 -0.03678 -0.34457 66 Ru 0.00505 0.00428 -0.03270 67 Ru -0.00646 0.05557 -0.02365 68 Ru 0.01125 0.05903 -0.00321 69 O -0.00334 0.00712 0.03597 70 O -0.00624 -0.00956 -0.04789 71 Ni 0.00674 -0.01603 0.00872 72 Ni 0.01064 0.00773 -0.00403 73 O 0.04350 0.03320 -0.00809 74 H -0.02642 -0.01033 -0.03221 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HRu O O O O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 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 3.199646 0.003384 20.167328 ( 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 0.003179 -0.027959 23.357217 ( 0.0000, 0.0000, 0.0000) 9 O 3.205171 -0.009326 22.727259 ( 0.0000, 0.0000, 0.0000) 10 O 1.252025 1.549824 21.412152 ( 0.0000, 0.0000, 0.0000) 11 O 5.148481 1.551104 21.414049 ( 0.0000, 0.0000, 0.0000) 12 O 0.016961 -0.024289 25.711393 ( 0.0000, 0.0000, 0.0000) 13 O 4.436602 1.569569 24.683284 ( 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 3.198620 3.110471 20.163752 ( 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 0.008186 2.996827 23.366776 ( 0.0000, 0.0000, 0.0000) 23 O 3.205340 3.105829 22.769721 ( 0.0000, 0.0000, 0.0000) 24 O 1.237898 4.657025 21.437417 ( 0.0000, 0.0000, 0.0000) 25 O 5.160255 4.656745 21.439924 ( 0.0000, 0.0000, 0.0000) 26 O -0.039198 3.048833 25.989782 ( 0.0000, 0.0000, 0.0000) 27 O 4.423129 4.718466 24.716294 ( 0.0000, 0.0000, 0.0000) 28 O 1.994135 4.729169 24.710813 ( 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 3.198522 6.212868 20.173342 ( 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 0.006728 6.284610 23.351043 ( 0.0000, 0.0000, 0.0000) 38 O 3.200330 6.214912 22.557607 ( 0.0000, 0.0000, 0.0000) 39 O 1.240985 7.786014 21.397124 ( 0.0000, 0.0000, 0.0000) 40 O 5.157463 7.785552 21.397491 ( 0.0000, 0.0000, 0.0000) 41 O 0.014423 6.353794 25.955273 ( 0.0000, 0.0000, 0.0000) 42 O 4.417649 7.745611 24.707103 ( 0.0000, 0.0000, 0.0000) 43 O 2.005901 7.744472 24.703629 ( 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 0.001292 0.009749 21.407735 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198989 1.561547 21.477298 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209457 -0.009890 24.913712 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013008 1.525079 24.624229 ( 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 0.001875 3.103678 21.444276 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198183 4.625478 21.455343 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.216152 3.217940 24.905201 ( 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 0.001368 6.228014 21.434146 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199119 7.798142 21.446808 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.013109 7.673558 24.742827 ( 0.0000, 0.0000, 0.0000) 69 O 3.153846 3.032549 26.588853 ( 0.0000, 0.0000, 0.0000) 70 O 3.205506 0.034812 26.605160 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.210419 6.225659 24.536289 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.015842 4.677314 24.721513 ( 0.0000, 0.0000, 1.1000) 73 O 1.982559 1.553697 24.668017 ( 0.0000, 0.0000, 0.0000) 74 H 0.700565 3.029660 26.627198 ( 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 12:18:56 -3.77 +inf -527.973565 3 1 +0.2549 iter: 2 12:19:50 -2.87 -2.34 -530.489238 3 1 +0.3680 iter: 3 12:20:44 -3.12 -1.90 -527.651825 2 1 +0.1021 iter: 4 12:21:38 -3.85 -3.38 -527.651778 2 1 +0.0735 iter: 5 12:22:33 -4.18 -3.62 -527.652480 2 1 +0.0447 iter: 6 12:23:27 -5.09 -3.75 -527.652584 2 1 +0.0166 iter: 7 12:24:21 -5.17 -3.76 -527.652016 2 1 +0.0306 iter: 8 12:25:15 -5.66 -3.95 -527.651736 2 1 +0.0278 iter: 9 12:26:09 -5.98 -4.14 -527.651791 2 1 +0.0250 iter: 10 12:27:03 -6.11 -4.26 -527.651988 1 1 +0.0169 Converged after 10 iterations. Dipole moment: (-62.490471, -46.540716, -0.221155) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.020882) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009931) 1 O ( 0.000000, 0.000000, -0.024483) 2 O ( 0.000000, 0.000000, 0.025098) 3 O ( 0.000000, 0.000000, 0.024982) 4 O ( 0.000000, 0.000000, -0.011920) 5 O ( 0.000000, 0.000000, -0.014843) 6 O ( 0.000000, 0.000000, 0.002388) 7 O ( 0.000000, 0.000000, 0.002503) 8 O ( 0.000000, 0.000000, 0.045481) 9 O ( 0.000000, 0.000000, 0.009084) 10 O ( 0.000000, 0.000000, -0.001085) 11 O ( 0.000000, 0.000000, -0.000814) 12 O ( 0.000000, 0.000000, 0.012363) 13 O ( 0.000000, 0.000000, 0.010060) 14 O ( 0.000000, 0.000000, 0.019591) 15 O ( 0.000000, 0.000000, -0.022641) 16 O ( 0.000000, 0.000000, 0.026344) 17 O ( 0.000000, 0.000000, 0.026180) 18 O ( 0.000000, 0.000000, -0.018857) 19 O ( 0.000000, 0.000000, -0.006782) 20 O ( 0.000000, 0.000000, 0.001685) 21 O ( 0.000000, 0.000000, 0.001337) 22 O ( 0.000000, 0.000000, 0.062011) 23 O ( 0.000000, 0.000000, -0.006413) 24 O ( 0.000000, 0.000000, 0.002144) 25 O ( 0.000000, 0.000000, 0.002149) 26 O ( 0.000000, 0.000000, 0.058913) 27 O ( 0.000000, 0.000000, 0.026620) 28 O ( 0.000000, 0.000000, 0.028219) 29 O ( 0.000000, 0.000000, 0.018262) 30 O ( 0.000000, 0.000000, -0.023472) 31 O ( 0.000000, 0.000000, 0.022311) 32 O ( 0.000000, 0.000000, 0.022331) 33 O ( 0.000000, 0.000000, -0.008583) 34 O ( 0.000000, 0.000000, -0.004726) 35 O ( 0.000000, 0.000000, 0.000587) 36 O ( 0.000000, 0.000000, 0.000791) 37 O ( 0.000000, 0.000000, 0.052770) 38 O ( 0.000000, 0.000000, 0.038487) 39 O ( 0.000000, 0.000000, 0.003784) 40 O ( 0.000000, 0.000000, 0.001905) 41 O ( 0.000000, 0.000000, -0.173134) 42 O ( 0.000000, 0.000000, 0.018713) 43 O ( 0.000000, 0.000000, 0.019593) 44 O ( 0.000000, 0.000000, -0.169126) 45 O ( 0.000000, 0.000000, -0.171870) 46 O ( 0.000000, 0.000000, -0.158672) 47 Ru ( 0.000000, 0.000000, 0.294346) 48 Ru ( 0.000000, 0.000000, -0.694801) 49 Ru ( 0.000000, 0.000000, 0.072673) 50 Ru ( 0.000000, 0.000000, -0.004107) 51 Ru ( 0.000000, 0.000000, 0.066811) 52 Ru ( 0.000000, 0.000000, -0.169525) 53 Ru ( 0.000000, 0.000000, -0.072085) 54 Ru ( 0.000000, 0.000000, 0.548189) 55 Ru ( 0.000000, 0.000000, 0.399938) 56 Ru ( 0.000000, 0.000000, -0.662594) 57 Ru ( 0.000000, 0.000000, 0.084545) 58 Ru ( 0.000000, 0.000000, -0.060369) 59 Ru ( 0.000000, 0.000000, -0.093162) 60 Ru ( 0.000000, 0.000000, -0.110247) 61 Ru ( 0.000000, 0.000000, -0.022129) 62 Ru ( 0.000000, 0.000000, 0.354635) 63 Ru ( 0.000000, 0.000000, -0.635072) 64 Ru ( 0.000000, 0.000000, 0.094431) 65 Ru ( 0.000000, 0.000000, -0.079602) 66 Ru ( 0.000000, 0.000000, 0.130038) 67 Ru ( 0.000000, 0.000000, -0.076951) 68 Ru ( 0.000000, 0.000000, -0.670229) 69 O ( 0.000000, 0.000000, -0.041947) 70 O ( 0.000000, 0.000000, -0.071067) 71 Ni ( 0.000000, 0.000000, 0.688336) 72 Ni ( 0.000000, 0.000000, 1.215348) 73 O ( 0.000000, 0.000000, 0.011143) 74 H ( 0.000000, 0.000000, 0.000722) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +395.803617 Potential: -555.248991 External: +0.000000 XC: -392.161295 Entropy (-ST): -0.328393 Local: +24.118878 -------------------------- Free energy: -527.816185 Extrapolated: -527.651988 Dipole-layer corrected work functions: 5.626750, 6.297716 eV Spin contamination: 4.970372 electrons Fermi level: -5.96223 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.01796 0.25099 -6.08325 0.30612 0 341 -5.98372 0.20194 -6.00116 0.22845 0 342 -5.94064 0.13123 -5.99051 0.21258 0 343 -5.92944 0.11389 -5.96213 0.16649 1 340 -6.07710 0.30289 -6.07735 0.30302 1 341 -6.02870 0.26357 -6.04640 0.28111 1 342 -5.98278 0.20044 -5.92023 0.10050 1 343 -5.89798 0.07223 -5.87227 0.04731 No gap Forces in eV/Ang: 0 O -0.00012 0.00635 -0.29538 1 O -0.00169 -0.01052 0.40193 2 O -0.47892 0.00366 -0.67417 3 O 0.48096 0.00490 -0.67492 4 O 0.00290 -0.01688 0.03113 5 O 0.00210 0.06171 0.16567 6 O 0.01312 -0.00084 -0.08288 7 O -0.01307 -0.00190 -0.07916 8 O -0.00461 -0.02273 -0.00192 9 O 0.00641 -0.00516 0.02573 10 O 0.01815 0.00550 0.00549 11 O -0.01091 0.00945 0.00594 12 O -0.00598 0.00341 -0.00390 13 O 0.00950 -0.01559 0.00269 14 O 0.00141 -0.01149 -0.33733 15 O 0.00031 -0.00165 0.37504 16 O -0.45496 -0.00566 -0.67460 17 O 0.45465 -0.00679 -0.67416 18 O 0.00157 0.01214 -0.01721 19 O 0.00191 -0.08376 0.46110 20 O -0.01464 0.00376 -0.08048 21 O 0.01314 0.00459 -0.08003 22 O 0.00478 0.01484 -0.01677 23 O 0.00778 0.02394 0.02863 24 O 0.01045 -0.01683 -0.00245 25 O -0.00950 -0.01811 0.00202 26 O 0.06324 0.02108 0.05911 27 O -0.08903 -0.06869 0.04017 28 O 0.04414 -0.11578 0.01664 29 O 0.00070 -0.01910 -0.34517 30 O -0.00134 0.01152 0.40021 31 O -0.47390 0.00301 -0.66418 32 O 0.47388 0.00345 -0.66470 33 O 0.00576 -0.00791 -0.01558 34 O 0.00208 -0.05307 0.50242 35 O -0.04631 -0.00416 -0.05416 36 O 0.04687 -0.00073 -0.04993 37 O 0.00168 -0.03177 0.01107 38 O 0.00310 -0.01861 0.00681 39 O 0.00212 0.00362 0.01912 40 O 0.00477 -0.00167 0.02224 41 O -0.00091 -0.05348 0.03031 42 O -0.03575 0.02962 -0.01424 43 O 0.01403 0.03093 -0.01295 44 O 0.00049 0.01659 1.63110 45 O 0.00005 -0.00568 1.61461 46 O -0.00033 -0.01349 1.64306 47 Ru 0.00019 0.00370 1.63726 48 Ru -0.00228 0.00493 -2.51865 49 Ru 0.00537 0.03241 0.38256 50 Ru 0.00029 0.05039 -0.32154 51 Ru -0.00027 -0.02500 0.01460 52 Ru 0.00090 -0.03999 -0.02612 53 Ru -0.00221 -0.07572 0.02677 54 Ru 0.00927 -0.00906 -0.00164 55 Ru -0.00126 -0.01892 1.63157 56 Ru 0.00052 0.02589 -2.50780 57 Ru 0.00204 0.01239 0.37546 58 Ru -0.00201 0.03464 -0.30566 59 Ru -0.00203 0.01047 0.00574 60 Ru 0.00510 0.01918 0.00228 61 Ru 0.00614 0.16901 -0.04250 62 Ru 0.00037 0.01808 1.64283 63 Ru 0.00110 -0.02891 -2.50740 64 Ru 0.00441 -0.04557 0.44939 65 Ru -0.00466 -0.03568 -0.34871 66 Ru 0.00245 0.00015 -0.01470 67 Ru -0.00102 0.03098 -0.01578 68 Ru 0.00729 0.03666 -0.03560 69 O -0.00280 -0.01838 0.04955 70 O 0.00176 0.00229 -0.03354 71 Ni 0.00796 -0.01715 0.01069 72 Ni 0.01205 -0.00449 -0.00733 73 O -0.02144 0.00150 -0.00588 74 H -0.03099 -0.00787 -0.03254 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HRu O O O O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 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 3.200965 0.001348 20.166570 ( 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 0.003176 -0.028815 23.356297 ( 0.0000, 0.0000, 0.0000) 9 O 3.207046 -0.008770 22.729734 ( 0.0000, 0.0000, 0.0000) 10 O 1.252918 1.551840 21.412508 ( 0.0000, 0.0000, 0.0000) 11 O 5.150372 1.552450 21.415456 ( 0.0000, 0.0000, 0.0000) 12 O 0.018999 -0.022136 25.710749 ( 0.0000, 0.0000, 0.0000) 13 O 4.436489 1.576272 24.686839 ( 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 3.199644 3.111546 20.162332 ( 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 0.009783 2.994017 23.368011 ( 0.0000, 0.0000, 0.0000) 23 O 3.206888 3.108315 22.768103 ( 0.0000, 0.0000, 0.0000) 24 O 1.239557 4.655653 21.436175 ( 0.0000, 0.0000, 0.0000) 25 O 5.159707 4.655673 21.439932 ( 0.0000, 0.0000, 0.0000) 26 O -0.035497 3.045864 26.000427 ( 0.0000, 0.0000, 0.0000) 27 O 4.417342 4.715688 24.728950 ( 0.0000, 0.0000, 0.0000) 28 O 1.996270 4.720623 24.714465 ( 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 3.200027 6.213886 20.175787 ( 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 0.009559 6.265510 23.353305 ( 0.0000, 0.0000, 0.0000) 38 O 3.201186 6.214416 22.552622 ( 0.0000, 0.0000, 0.0000) 39 O 1.241218 7.784816 21.399379 ( 0.0000, 0.0000, 0.0000) 40 O 5.159545 7.783690 21.401435 ( 0.0000, 0.0000, 0.0000) 41 O 0.013005 6.346329 25.949626 ( 0.0000, 0.0000, 0.0000) 42 O 4.416069 7.746399 24.704658 ( 0.0000, 0.0000, 0.0000) 43 O 2.008862 7.742292 24.702736 ( 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 0.002604 0.006412 21.407353 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199542 1.554140 21.471577 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208767 -0.019097 24.904673 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.017163 1.523614 24.627864 ( 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 0.001601 3.105097 21.444754 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198856 4.627406 21.455147 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.215226 3.235939 24.902826 ( 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 0.002977 6.227446 21.428271 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198841 7.805906 21.441343 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.016021 7.686087 24.735872 ( 0.0000, 0.0000, 0.0000) 69 O 3.150028 3.032500 26.592576 ( 0.0000, 0.0000, 0.0000) 70 O 3.202633 0.036086 26.593312 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.211464 6.223897 24.540364 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.016425 4.676043 24.732497 ( 0.0000, 0.0000, 1.1000) 73 O 1.984156 1.554763 24.668149 ( 0.0000, 0.0000, 0.0000) 74 H 0.705029 3.026419 26.627974 ( 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 12:29:31 -1.98 +inf -527.940352 3 1 +0.2897 iter: 2 12:30:25 -2.61 -2.39 -529.252803 2 1 +0.3266 iter: 3 12:31:19 -3.02 -2.02 -527.675674 2 1 +0.1329 iter: 4 12:32:13 -3.71 -2.84 -527.655091 2 1 +0.0950 iter: 5 12:33:08 -3.81 -2.98 -527.640128 2 1 +0.0629 iter: 6 12:34:02 -4.01 -3.17 -527.643953 2 1 +0.0035 iter: 7 12:34:56 -4.62 -3.05 -527.644284 2 1 +0.0988 iter: 8 12:35:50 -4.70 -3.06 -527.635944 2 1 +0.0545 iter: 9 12:36:44 -4.93 -3.36 -527.635635 2 1 +0.0505 iter: 10 12:37:38 -5.12 -3.40 -527.635707 2 1 +0.0284 iter: 11 12:38:33 -5.18 -3.41 -527.637926 2 1 +0.0392 iter: 12 12:39:27 -5.19 -3.27 -527.635484 2 1 +0.0174 iter: 13 12:40:21 -5.12 -3.53 -527.635254 2 1 +0.0125 iter: 14 12:41:15 -5.00 -3.62 -527.635116 2 1 +0.0001 iter: 15 12:42:10 -5.19 -3.69 -527.636988 2 1 +0.0327 iter: 16 12:43:04 -5.36 -3.43 -527.634882 2 1 +0.0026 iter: 17 12:43:58 -5.60 -3.82 -527.634787 2 1 +0.0051 iter: 18 12:44:52 -5.77 -3.91 -527.634753 1 1 +0.0049 iter: 19 12:45:46 -6.10 -3.96 -527.634987 2 1 +0.0153 iter: 20 12:46:41 -6.51 -3.85 -527.634746 2 1 +0.0043 iter: 21 12:47:35 -6.74 -4.00 -527.634741 2 1 +0.0059 iter: 22 12:48:29 -6.68 -4.07 -527.634738 2 1 +0.0061 Converged after 22 iterations. Dipole moment: (-63.395818, -45.805066, -0.226815) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.006546) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010291) 1 O ( 0.000000, 0.000000, -0.024333) 2 O ( 0.000000, 0.000000, 0.025559) 3 O ( 0.000000, 0.000000, 0.025473) 4 O ( 0.000000, 0.000000, -0.012846) 5 O ( 0.000000, 0.000000, -0.015022) 6 O ( 0.000000, 0.000000, 0.002403) 7 O ( 0.000000, 0.000000, 0.002480) 8 O ( 0.000000, 0.000000, 0.045561) 9 O ( 0.000000, 0.000000, 0.007553) 10 O ( 0.000000, 0.000000, -0.001309) 11 O ( 0.000000, 0.000000, -0.001072) 12 O ( 0.000000, 0.000000, 0.012614) 13 O ( 0.000000, 0.000000, 0.011189) 14 O ( 0.000000, 0.000000, 0.020220) 15 O ( 0.000000, 0.000000, -0.022815) 16 O ( 0.000000, 0.000000, 0.026539) 17 O ( 0.000000, 0.000000, 0.026398) 18 O ( 0.000000, 0.000000, -0.017429) 19 O ( 0.000000, 0.000000, -0.006714) 20 O ( 0.000000, 0.000000, 0.001700) 21 O ( 0.000000, 0.000000, 0.001341) 22 O ( 0.000000, 0.000000, 0.062330) 23 O ( 0.000000, 0.000000, -0.007238) 24 O ( 0.000000, 0.000000, 0.001811) 25 O ( 0.000000, 0.000000, 0.001762) 26 O ( 0.000000, 0.000000, 0.058620) 27 O ( 0.000000, 0.000000, 0.026330) 28 O ( 0.000000, 0.000000, 0.027624) 29 O ( 0.000000, 0.000000, 0.018751) 30 O ( 0.000000, 0.000000, -0.023419) 31 O ( 0.000000, 0.000000, 0.022680) 32 O ( 0.000000, 0.000000, 0.022694) 33 O ( 0.000000, 0.000000, -0.008524) 34 O ( 0.000000, 0.000000, -0.004432) 35 O ( 0.000000, 0.000000, 0.000809) 36 O ( 0.000000, 0.000000, 0.000967) 37 O ( 0.000000, 0.000000, 0.053905) 38 O ( 0.000000, 0.000000, 0.037395) 39 O ( 0.000000, 0.000000, 0.003459) 40 O ( 0.000000, 0.000000, 0.001599) 41 O ( 0.000000, 0.000000, -0.185284) 42 O ( 0.000000, 0.000000, 0.017282) 43 O ( 0.000000, 0.000000, 0.018084) 44 O ( 0.000000, 0.000000, -0.169625) 45 O ( 0.000000, 0.000000, -0.172361) 46 O ( 0.000000, 0.000000, -0.158452) 47 Ru ( 0.000000, 0.000000, 0.301163) 48 Ru ( 0.000000, 0.000000, -0.699953) 49 Ru ( 0.000000, 0.000000, 0.074857) 50 Ru ( 0.000000, 0.000000, -0.001419) 51 Ru ( 0.000000, 0.000000, 0.074358) 52 Ru ( 0.000000, 0.000000, -0.174622) 53 Ru ( 0.000000, 0.000000, -0.062005) 54 Ru ( 0.000000, 0.000000, 0.605026) 55 Ru ( 0.000000, 0.000000, 0.401745) 56 Ru ( 0.000000, 0.000000, -0.661499) 57 Ru ( 0.000000, 0.000000, 0.083296) 58 Ru ( 0.000000, 0.000000, -0.057887) 59 Ru ( 0.000000, 0.000000, -0.109957) 60 Ru ( 0.000000, 0.000000, -0.091659) 61 Ru ( 0.000000, 0.000000, -0.016865) 62 Ru ( 0.000000, 0.000000, 0.357199) 63 Ru ( 0.000000, 0.000000, -0.637384) 64 Ru ( 0.000000, 0.000000, 0.096102) 65 Ru ( 0.000000, 0.000000, -0.082201) 66 Ru ( 0.000000, 0.000000, 0.122409) 67 Ru ( 0.000000, 0.000000, -0.091607) 68 Ru ( 0.000000, 0.000000, -0.725889) 69 O ( 0.000000, 0.000000, -0.040045) 70 O ( 0.000000, 0.000000, -0.064565) 71 Ni ( 0.000000, 0.000000, 0.675488) 72 Ni ( 0.000000, 0.000000, 1.211068) 73 O ( 0.000000, 0.000000, 0.012938) 74 H ( 0.000000, 0.000000, 0.000740) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +396.206980 Potential: -555.490838 External: +0.000000 XC: -392.304379 Entropy (-ST): -0.327498 Local: +24.117248 -------------------------- Free energy: -527.798487 Extrapolated: -527.634738 Dipole-layer corrected work functions: 5.627241, 6.315377 eV Spin contamination: 5.050551 electrons Fermi level: -5.97131 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.02746 0.25152 -6.09863 0.30911 0 341 -5.98518 0.18963 -6.01460 0.23463 0 342 -5.94997 0.13164 -6.00269 0.21731 0 343 -5.93901 0.11463 -5.96970 0.16398 1 340 -6.08526 0.30237 -6.08563 0.30258 1 341 -6.03966 0.26563 -6.05718 0.28260 1 342 -5.99219 0.20097 -5.92786 0.09849 1 343 -5.90785 0.07313 -5.88248 0.04824 No gap Forces in eV/Ang: 0 O 0.00003 0.01191 -0.29091 1 O -0.00250 -0.01120 0.39673 2 O -0.47850 0.00357 -0.67436 3 O 0.48037 0.00480 -0.67528 4 O -0.00941 0.06138 -0.08893 5 O 0.00614 0.04858 0.17452 6 O 0.01249 -0.00077 -0.07561 7 O -0.01183 -0.00304 -0.06877 8 O 0.01869 0.03700 0.03857 9 O -0.01794 -0.01005 -0.01120 10 O -0.00814 -0.05296 -0.02600 11 O -0.03029 -0.04950 -0.04277 12 O -0.01780 0.02200 0.08494 13 O 0.02462 -0.09255 -0.02410 14 O 0.00150 -0.01598 -0.33421 15 O -0.00034 -0.00167 0.37063 16 O -0.45534 -0.00522 -0.67494 17 O 0.45492 -0.00650 -0.67451 18 O -0.00829 -0.04052 0.06010 19 O -0.00098 -0.07885 0.46579 20 O -0.01530 0.00637 -0.08042 21 O 0.01397 0.00805 -0.07699 22 O -0.00573 0.04637 -0.01485 23 O -0.01083 -0.05638 -0.05201 24 O -0.00180 0.00102 -0.03428 25 O 0.01833 0.01024 -0.02783 26 O -0.19966 -0.00085 -0.20378 27 O 0.20256 0.25487 -0.07353 28 O -0.13016 0.33675 -0.04128 29 O 0.00130 -0.01918 -0.34199 30 O -0.00242 0.01163 0.39446 31 O -0.47221 0.00306 -0.66459 32 O 0.47231 0.00347 -0.66534 33 O -0.00416 0.01481 -0.11159 34 O 0.00567 -0.03454 0.43919 35 O -0.04466 -0.00673 -0.04598 36 O 0.04578 -0.00374 -0.03746 37 O -0.00925 0.24334 0.01380 38 O -0.01398 0.08503 0.16776 39 O 0.00049 -0.00063 -0.00769 40 O -0.01929 -0.00040 -0.01399 41 O 0.01143 0.31889 -0.17111 42 O 0.08346 -0.07502 -0.02795 43 O -0.07432 -0.03117 -0.04177 44 O 0.00065 0.01666 1.64090 45 O -0.00002 -0.00989 1.62334 46 O -0.00015 -0.00906 1.65491 47 Ru 0.00021 0.00491 1.63460 48 Ru -0.00200 0.00816 -2.52432 49 Ru 0.00785 0.02746 0.34004 50 Ru 0.00032 0.05824 -0.32017 51 Ru -0.01146 0.12767 -0.00071 52 Ru 0.02429 0.19196 0.11529 53 Ru 0.06855 0.31654 -0.00547 54 Ru -0.10686 0.20825 -0.02756 55 Ru -0.00119 -0.01834 1.63119 56 Ru 0.00074 0.02391 -2.50609 57 Ru 0.00360 0.01305 0.36618 58 Ru -0.00147 0.02713 -0.31531 59 Ru 0.02465 -0.05749 0.04777 60 Ru 0.00216 0.00527 -0.02784 61 Ru 0.01142 -0.70820 0.39503 62 Ru 0.00032 0.01612 1.64284 63 Ru 0.00124 -0.03028 -2.50993 64 Ru 0.00662 -0.04087 0.47122 65 Ru -0.00604 -0.03852 -0.35662 66 Ru -0.01441 -0.07971 0.23062 67 Ru 0.04276 -0.24947 0.16054 68 Ru -0.04537 -0.63957 0.08185 69 O 0.01576 0.04215 -0.33615 70 O 0.00693 -0.02421 0.12725 71 Ni -0.02213 0.03369 -0.03293 72 Ni -0.02640 -0.00242 -0.06411 73 O -0.00020 0.01330 -0.02073 74 H 0.18491 -0.02116 0.15455 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HRu O O O O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 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 3.199898 0.002907 20.167042 ( 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 0.003136 -0.028207 23.356893 ( 0.0000, 0.0000, 0.0000) 9 O 3.205555 -0.009205 22.727985 ( 0.0000, 0.0000, 0.0000) 10 O 1.252238 1.550155 21.412194 ( 0.0000, 0.0000, 0.0000) 11 O 5.148714 1.551335 21.414261 ( 0.0000, 0.0000, 0.0000) 12 O 0.017150 -0.023844 25.711346 ( 0.0000, 0.0000, 0.0000) 13 O 4.436487 1.570577 24.683960 ( 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 3.198796 3.110711 20.163549 ( 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 0.008498 2.996504 23.366712 ( 0.0000, 0.0000, 0.0000) 23 O 3.205654 3.106124 22.769385 ( 0.0000, 0.0000, 0.0000) 24 O 1.238240 4.656621 21.437124 ( 0.0000, 0.0000, 0.0000) 25 O 5.160156 4.656444 21.439933 ( 0.0000, 0.0000, 0.0000) 26 O -0.038748 3.048431 25.991575 ( 0.0000, 0.0000, 0.0000) 27 O 4.422010 4.718121 24.718714 ( 0.0000, 0.0000, 0.0000) 28 O 1.994499 4.727573 24.711484 ( 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 3.198848 6.213075 20.173508 ( 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 0.007229 6.281705 23.351649 ( 0.0000, 0.0000, 0.0000) 38 O 3.200491 6.215021 22.557121 ( 0.0000, 0.0000, 0.0000) 39 O 1.241023 7.785760 21.397756 ( 0.0000, 0.0000, 0.0000) 40 O 5.157807 7.785119 21.398435 ( 0.0000, 0.0000, 0.0000) 41 O 0.014186 6.352626 25.954208 ( 0.0000, 0.0000, 0.0000) 42 O 4.417342 7.745668 24.706220 ( 0.0000, 0.0000, 0.0000) 43 O 2.006409 7.744122 24.703015 ( 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 0.001509 0.009122 21.407741 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199120 1.560092 21.476126 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209390 -0.011684 24.912321 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013717 1.525178 24.624818 ( 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 3.103986 21.444388 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198346 4.625980 21.455288 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.216005 3.221363 24.905234 ( 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 0.001669 6.227694 21.433321 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199114 7.799468 21.445943 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.013643 7.674769 24.741637 ( 0.0000, 0.0000, 0.0000) 69 O 3.153200 3.032409 26.589197 ( 0.0000, 0.0000, 0.0000) 70 O 3.204993 0.035025 26.603143 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.210647 6.225251 24.537045 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.016046 4.676958 24.723008 ( 0.0000, 0.0000, 1.1000) 73 O 1.982987 1.553920 24.667940 ( 0.0000, 0.0000, 0.0000) 74 H 0.701592 3.028951 26.627486 ( 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 12:50:57 -2.13 +inf -528.053273 3 1 +0.0774 iter: 2 12:51:51 -2.49 -2.29 -531.359111 3 1 +0.2535 iter: 3 12:52:45 -2.90 -1.84 -527.678264 2 1 +0.0651 iter: 4 12:53:39 -3.59 -2.96 -527.667349 3 1 +0.0440 iter: 5 12:54:33 -3.87 -3.05 -527.657309 2 1 +0.0343 iter: 6 12:55:28 -4.23 -3.23 -527.659430 2 1 -0.0060 iter: 7 12:56:22 -4.42 -3.10 -527.658209 2 1 +0.0647 iter: 8 12:57:16 -4.90 -3.18 -527.653879 2 1 +0.0403 iter: 9 12:58:10 -5.01 -3.38 -527.653484 2 1 +0.0362 iter: 10 12:59:04 -5.23 -3.45 -527.653456 2 1 +0.0209 iter: 11 12:59:58 -5.84 -3.46 -527.653777 2 1 +0.0366 iter: 12 13:00:52 -5.62 -3.45 -527.653329 2 1 +0.0190 iter: 13 13:01:46 -5.40 -3.54 -527.653203 2 1 +0.0181 iter: 14 13:02:41 -5.37 -3.61 -527.652971 2 1 +0.0140 iter: 15 13:03:35 -5.28 -3.68 -527.654649 2 1 +0.0436 iter: 16 13:04:29 -5.57 -3.46 -527.652680 2 1 +0.0167 iter: 17 13:05:23 -5.71 -3.86 -527.652646 2 1 +0.0211 iter: 18 13:06:17 -5.65 -3.99 -527.652657 2 1 +0.0206 iter: 19 13:07:11 -6.06 -4.06 -527.652858 2 1 +0.0255 Converged after 19 iterations. Dipole moment: (-62.631217, -46.392061, -0.220018) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.019956) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010060) 1 O ( 0.000000, 0.000000, -0.024458) 2 O ( 0.000000, 0.000000, 0.025243) 3 O ( 0.000000, 0.000000, 0.025133) 4 O ( 0.000000, 0.000000, -0.012331) 5 O ( 0.000000, 0.000000, -0.014847) 6 O ( 0.000000, 0.000000, 0.002442) 7 O ( 0.000000, 0.000000, 0.002550) 8 O ( 0.000000, 0.000000, 0.045646) 9 O ( 0.000000, 0.000000, 0.008641) 10 O ( 0.000000, 0.000000, -0.001184) 11 O ( 0.000000, 0.000000, -0.000909) 12 O ( 0.000000, 0.000000, 0.012574) 13 O ( 0.000000, 0.000000, 0.010484) 14 O ( 0.000000, 0.000000, 0.019675) 15 O ( 0.000000, 0.000000, -0.022644) 16 O ( 0.000000, 0.000000, 0.026337) 17 O ( 0.000000, 0.000000, 0.026177) 18 O ( 0.000000, 0.000000, -0.018621) 19 O ( 0.000000, 0.000000, -0.006751) 20 O ( 0.000000, 0.000000, 0.001731) 21 O ( 0.000000, 0.000000, 0.001375) 22 O ( 0.000000, 0.000000, 0.062160) 23 O ( 0.000000, 0.000000, -0.006905) 24 O ( 0.000000, 0.000000, 0.002112) 25 O ( 0.000000, 0.000000, 0.002098) 26 O ( 0.000000, 0.000000, 0.059237) 27 O ( 0.000000, 0.000000, 0.026365) 28 O ( 0.000000, 0.000000, 0.027927) 29 O ( 0.000000, 0.000000, 0.018386) 30 O ( 0.000000, 0.000000, -0.023466) 31 O ( 0.000000, 0.000000, 0.022498) 32 O ( 0.000000, 0.000000, 0.022516) 33 O ( 0.000000, 0.000000, -0.008589) 34 O ( 0.000000, 0.000000, -0.004603) 35 O ( 0.000000, 0.000000, 0.000667) 36 O ( 0.000000, 0.000000, 0.000861) 37 O ( 0.000000, 0.000000, 0.052469) 38 O ( 0.000000, 0.000000, 0.038263) 39 O ( 0.000000, 0.000000, 0.003720) 40 O ( 0.000000, 0.000000, 0.001847) 41 O ( 0.000000, 0.000000, -0.174296) 42 O ( 0.000000, 0.000000, 0.018698) 43 O ( 0.000000, 0.000000, 0.019557) 44 O ( 0.000000, 0.000000, -0.168997) 45 O ( 0.000000, 0.000000, -0.171895) 46 O ( 0.000000, 0.000000, -0.158567) 47 Ru ( 0.000000, 0.000000, 0.296558) 48 Ru ( 0.000000, 0.000000, -0.696702) 49 Ru ( 0.000000, 0.000000, 0.074186) 50 Ru ( 0.000000, 0.000000, -0.002711) 51 Ru ( 0.000000, 0.000000, 0.068720) 52 Ru ( 0.000000, 0.000000, -0.174272) 53 Ru ( 0.000000, 0.000000, -0.071769) 54 Ru ( 0.000000, 0.000000, 0.562638) 55 Ru ( 0.000000, 0.000000, 0.398734) 56 Ru ( 0.000000, 0.000000, -0.660763) 57 Ru ( 0.000000, 0.000000, 0.084613) 58 Ru ( 0.000000, 0.000000, -0.059804) 59 Ru ( 0.000000, 0.000000, -0.097755) 60 Ru ( 0.000000, 0.000000, -0.105685) 61 Ru ( 0.000000, 0.000000, -0.020354) 62 Ru ( 0.000000, 0.000000, 0.355587) 63 Ru ( 0.000000, 0.000000, -0.637138) 64 Ru ( 0.000000, 0.000000, 0.095446) 65 Ru ( 0.000000, 0.000000, -0.080326) 66 Ru ( 0.000000, 0.000000, 0.129091) 67 Ru ( 0.000000, 0.000000, -0.083043) 68 Ru ( 0.000000, 0.000000, -0.679951) 69 O ( 0.000000, 0.000000, -0.040991) 70 O ( 0.000000, 0.000000, -0.070757) 71 Ni ( 0.000000, 0.000000, 0.688116) 72 Ni ( 0.000000, 0.000000, 1.212516) 73 O ( 0.000000, 0.000000, 0.011720) 74 H ( 0.000000, 0.000000, 0.000735) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +395.717881 Potential: -555.154216 External: +0.000000 XC: -392.171859 Entropy (-ST): -0.328168 Local: +24.119420 -------------------------- Free energy: -527.816942 Extrapolated: -527.652858 Dipole-layer corrected work functions: 5.629589, 6.297104 eV Spin contamination: 4.993096 electrons Fermi level: -5.96335 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.01978 0.25186 -6.08732 0.30756 0 341 -5.98602 0.20383 -6.00358 0.23033 0 342 -5.94102 0.13006 -5.99131 0.21209 0 343 -5.93232 0.11656 -5.96280 0.16575 1 340 -6.07885 0.30324 -6.07756 0.30252 1 341 -6.03006 0.26385 -6.04947 0.28281 1 342 -5.98382 0.20032 -5.91752 0.09522 1 343 -5.89869 0.07178 -5.87401 0.04782 No gap Forces in eV/Ang: 0 O -0.00039 0.00584 -0.29511 1 O -0.00192 -0.00996 0.40345 2 O -0.48250 0.00363 -0.67591 3 O 0.48452 0.00488 -0.67668 4 O 0.00220 -0.01197 0.03301 5 O 0.00145 0.05942 0.16249 6 O 0.01318 0.00014 -0.08650 7 O -0.01295 -0.00066 -0.08311 8 O -0.00231 -0.03686 0.02723 9 O 0.00552 -0.00968 0.02275 10 O 0.01292 0.00717 0.00323 11 O -0.00906 0.01056 0.00331 12 O -0.00125 0.00026 -0.03282 13 O 0.02577 -0.02349 0.00819 14 O 0.00134 -0.01113 -0.33698 15 O 0.00022 -0.00207 0.37243 16 O -0.45833 -0.00546 -0.67642 17 O 0.45798 -0.00662 -0.67601 18 O 0.00167 0.00686 -0.01265 19 O 0.00126 -0.08240 0.45472 20 O -0.01705 0.00244 -0.08180 21 O 0.01569 0.00299 -0.08194 22 O 0.00663 0.00049 -0.02771 23 O 0.00564 0.04060 0.03376 24 O 0.01313 -0.00901 0.00200 25 O -0.01310 -0.01212 0.00507 26 O 0.05687 0.02659 0.03028 27 O -0.09351 -0.04539 0.04071 28 O 0.05844 -0.09296 0.02285 29 O 0.00068 -0.01887 -0.34766 30 O -0.00153 0.01137 0.40054 31 O -0.47678 0.00286 -0.66537 32 O 0.47675 0.00328 -0.66595 33 O 0.00656 -0.00975 -0.00680 34 O 0.00158 -0.05096 0.50352 35 O -0.04650 -0.00350 -0.05947 36 O 0.04740 -0.00010 -0.05544 37 O 0.00542 -0.04362 -0.01302 38 O 0.00104 -0.02880 -0.03922 39 O -0.00161 0.00440 0.01233 40 O 0.00773 0.00155 0.01738 41 O -0.00172 -0.09069 0.02540 42 O -0.04294 0.03630 0.00205 43 O 0.01986 0.04378 0.00156 44 O 0.00049 0.01647 1.63787 45 O 0.00006 -0.00685 1.62250 46 O -0.00033 -0.01208 1.65151 47 Ru 0.00021 0.00430 1.64178 48 Ru -0.00224 0.00151 -2.52763 49 Ru 0.00715 0.02825 0.36309 50 Ru -0.00029 0.05316 -0.33261 51 Ru -0.00593 -0.02405 0.01117 52 Ru 0.00083 -0.02577 -0.01311 53 Ru -0.01044 -0.06262 0.00133 54 Ru 0.01920 -0.00745 0.01338 55 Ru -0.00120 -0.01769 1.63587 56 Ru 0.00055 0.02450 -2.51347 57 Ru 0.00308 0.01598 0.37263 58 Ru -0.00269 0.02904 -0.31539 59 Ru -0.00179 -0.00499 0.01293 60 Ru 0.00655 0.03595 0.02120 61 Ru -0.00635 0.13326 -0.02922 62 Ru 0.00036 0.01629 1.64743 63 Ru 0.00109 -0.02424 -2.51668 64 Ru 0.00655 -0.04656 0.43504 65 Ru -0.00557 -0.03288 -0.35849 66 Ru 0.00078 -0.00859 -0.00325 67 Ru 0.00186 0.00312 -0.01327 68 Ru 0.00577 0.08596 -0.04804 69 O -0.01092 -0.00449 0.05181 70 O -0.00218 -0.00601 -0.02110 71 Ni 0.00627 -0.01681 0.02061 72 Ni 0.01179 -0.00914 0.00603 73 O -0.04757 -0.01218 0.00344 74 H -0.02120 -0.00274 -0.01786 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HRu O O O O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 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 3.200089 0.002599 20.166812 ( 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 0.003158 -0.028461 23.357058 ( 0.0000, 0.0000, 0.0000) 9 O 3.205860 -0.009197 22.728368 ( 0.0000, 0.0000, 0.0000) 10 O 1.252357 1.550454 21.412156 ( 0.0000, 0.0000, 0.0000) 11 O 5.148943 1.551543 21.414345 ( 0.0000, 0.0000, 0.0000) 12 O 0.017393 -0.023621 25.710843 ( 0.0000, 0.0000, 0.0000) 13 O 4.436687 1.571435 24.684570 ( 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 3.198959 3.110831 20.163398 ( 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 0.008796 2.996175 23.366774 ( 0.0000, 0.0000, 0.0000) 23 O 3.205857 3.106658 22.769113 ( 0.0000, 0.0000, 0.0000) 24 O 1.238580 4.656431 21.436936 ( 0.0000, 0.0000, 0.0000) 25 O 5.160010 4.656305 21.439959 ( 0.0000, 0.0000, 0.0000) 26 O -0.037923 3.048030 25.993102 ( 0.0000, 0.0000, 0.0000) 27 O 4.421015 4.718116 24.720840 ( 0.0000, 0.0000, 0.0000) 28 O 1.995004 4.726575 24.712135 ( 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 3.199125 6.213236 20.173754 ( 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 0.007731 6.278956 23.351947 ( 0.0000, 0.0000, 0.0000) 38 O 3.200576 6.214949 22.556259 ( 0.0000, 0.0000, 0.0000) 39 O 1.241012 7.785543 21.398162 ( 0.0000, 0.0000, 0.0000) 40 O 5.158146 7.784791 21.399120 ( 0.0000, 0.0000, 0.0000) 41 O 0.013978 6.351306 25.953386 ( 0.0000, 0.0000, 0.0000) 42 O 4.417053 7.745708 24.705780 ( 0.0000, 0.0000, 0.0000) 43 O 2.006897 7.743860 24.702776 ( 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 0.001627 0.008573 21.407663 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199261 1.559052 21.475264 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209275 -0.013060 24.910774 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014318 1.525353 24.625510 ( 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 0.001835 3.104082 21.444598 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198506 4.626622 21.455492 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.215869 3.223811 24.905486 ( 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 0.001914 6.227341 21.432855 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199163 7.800214 21.445216 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.014059 7.676282 24.740436 ( 0.0000, 0.0000, 0.0000) 69 O 3.152617 3.032582 26.589636 ( 0.0000, 0.0000, 0.0000) 70 O 3.204521 0.034999 26.601588 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.210799 6.224890 24.537791 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.016104 4.676694 24.724544 ( 0.0000, 0.0000, 1.1000) 73 O 1.982994 1.553946 24.667918 ( 0.0000, 0.0000, 0.0000) 74 H 0.702348 3.028409 26.627701 ( 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 13:09:39 -3.01 +inf -530.138547 3 1 +0.3383 iter: 2 13:10:33 -2.04 -1.93 -554.319901 4 1 +1.0811 iter: 3 13:11:27 -2.27 -1.41 -527.664740 4 1 +0.4008 iter: 4 13:12:21 -3.23 -2.61 -527.615127 3 1 +0.2882 iter: 5 13:13:15 -3.79 -2.80 -527.590668 3 1 +0.1957 iter: 6 13:14:10 -4.06 -3.02 -527.584855 3 1 +0.2703 iter: 7 13:15:04 -4.38 -2.99 -527.591634 3 1 +0.0439 iter: 8 13:15:58 -3.42 -3.24 -527.630657 2 1 -0.6305 iter: 9 13:16:52 -3.99 -3.20 -527.643861 2 1 -0.3923 iter: 10 13:17:46 -4.00 -3.26 -527.649562 2 1 -0.3088 iter: 11 13:18:41 -4.43 -3.42 -527.650010 2 1 -0.2630 iter: 12 13:19:35 -4.60 -3.47 -527.650273 2 1 -0.2422 iter: 13 13:20:29 -5.18 -3.58 -527.649674 2 1 -0.2036 iter: 14 13:21:23 -5.50 -3.65 -527.649682 2 1 -0.1914 iter: 15 13:22:17 -5.48 -3.72 -527.650423 2 1 -0.1342 iter: 16 13:23:12 -5.20 -3.80 -527.651570 2 1 -0.0668 iter: 17 13:24:06 -5.48 -3.86 -527.652064 2 1 -0.0370 iter: 18 13:25:00 -5.84 -3.87 -527.652410 2 1 -0.0206 iter: 19 13:25:54 -6.03 -3.87 -527.652773 2 1 +0.0006 iter: 20 13:26:48 -5.98 -3.88 -527.653191 2 1 +0.0234 iter: 21 13:27:43 -6.40 -3.85 -527.653291 2 1 +0.0289 iter: 22 13:28:37 -7.05 -3.86 -527.653332 2 1 +0.0312 iter: 23 13:29:31 -7.06 -3.86 -527.653310 2 1 +0.0327 iter: 24 13:30:25 -6.58 -3.90 -527.653241 2 1 +0.0281 iter: 25 13:31:20 -6.48 -3.96 -527.653243 2 1 +0.0313 iter: 26 13:32:14 -6.67 -4.01 -527.653107 2 1 +0.0267 Converged after 26 iterations. Dipole moment: (-62.786152, -46.238720, -0.221041) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.029122) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010198) 1 O ( 0.000000, 0.000000, -0.024452) 2 O ( 0.000000, 0.000000, 0.025975) 3 O ( 0.000000, 0.000000, 0.025872) 4 O ( 0.000000, 0.000000, -0.012285) 5 O ( 0.000000, 0.000000, -0.015037) 6 O ( 0.000000, 0.000000, 0.002450) 7 O ( 0.000000, 0.000000, 0.002560) 8 O ( 0.000000, 0.000000, 0.046217) 9 O ( 0.000000, 0.000000, 0.008822) 10 O ( 0.000000, 0.000000, -0.001351) 11 O ( 0.000000, 0.000000, -0.001087) 12 O ( 0.000000, 0.000000, 0.012951) 13 O ( 0.000000, 0.000000, 0.010983) 14 O ( 0.000000, 0.000000, 0.020140) 15 O ( 0.000000, 0.000000, -0.022840) 16 O ( 0.000000, 0.000000, 0.026985) 17 O ( 0.000000, 0.000000, 0.026826) 18 O ( 0.000000, 0.000000, -0.018267) 19 O ( 0.000000, 0.000000, -0.006770) 20 O ( 0.000000, 0.000000, 0.001741) 21 O ( 0.000000, 0.000000, 0.001392) 22 O ( 0.000000, 0.000000, 0.062348) 23 O ( 0.000000, 0.000000, -0.006887) 24 O ( 0.000000, 0.000000, 0.001958) 25 O ( 0.000000, 0.000000, 0.001943) 26 O ( 0.000000, 0.000000, 0.059344) 27 O ( 0.000000, 0.000000, 0.026239) 28 O ( 0.000000, 0.000000, 0.027730) 29 O ( 0.000000, 0.000000, 0.018539) 30 O ( 0.000000, 0.000000, -0.023464) 31 O ( 0.000000, 0.000000, 0.022911) 32 O ( 0.000000, 0.000000, 0.022931) 33 O ( 0.000000, 0.000000, -0.008543) 34 O ( 0.000000, 0.000000, -0.004637) 35 O ( 0.000000, 0.000000, 0.000692) 36 O ( 0.000000, 0.000000, 0.000879) 37 O ( 0.000000, 0.000000, 0.052334) 38 O ( 0.000000, 0.000000, 0.037956) 39 O ( 0.000000, 0.000000, 0.003611) 40 O ( 0.000000, 0.000000, 0.001723) 41 O ( 0.000000, 0.000000, -0.178769) 42 O ( 0.000000, 0.000000, 0.018264) 43 O ( 0.000000, 0.000000, 0.019118) 44 O ( 0.000000, 0.000000, -0.169257) 45 O ( 0.000000, 0.000000, -0.172353) 46 O ( 0.000000, 0.000000, -0.158683) 47 Ru ( 0.000000, 0.000000, 0.300428) 48 Ru ( 0.000000, 0.000000, -0.701165) 49 Ru ( 0.000000, 0.000000, 0.074233) 50 Ru ( 0.000000, 0.000000, -0.001562) 51 Ru ( 0.000000, 0.000000, 0.066618) 52 Ru ( 0.000000, 0.000000, -0.172399) 53 Ru ( 0.000000, 0.000000, -0.070431) 54 Ru ( 0.000000, 0.000000, 0.581362) 55 Ru ( 0.000000, 0.000000, 0.412356) 56 Ru ( 0.000000, 0.000000, -0.666553) 57 Ru ( 0.000000, 0.000000, 0.085256) 58 Ru ( 0.000000, 0.000000, -0.059651) 59 Ru ( 0.000000, 0.000000, -0.103795) 60 Ru ( 0.000000, 0.000000, -0.101904) 61 Ru ( 0.000000, 0.000000, -0.019711) 62 Ru ( 0.000000, 0.000000, 0.359085) 63 Ru ( 0.000000, 0.000000, -0.636248) 64 Ru ( 0.000000, 0.000000, 0.095436) 65 Ru ( 0.000000, 0.000000, -0.080847) 66 Ru ( 0.000000, 0.000000, 0.128181) 67 Ru ( 0.000000, 0.000000, -0.081768) 68 Ru ( 0.000000, 0.000000, -0.695958) 69 O ( 0.000000, 0.000000, -0.040527) 70 O ( 0.000000, 0.000000, -0.070354) 71 Ni ( 0.000000, 0.000000, 0.678714) 72 Ni ( 0.000000, 0.000000, 1.215414) 73 O ( 0.000000, 0.000000, 0.012329) 74 H ( 0.000000, 0.000000, 0.000748) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +395.972744 Potential: -555.348771 External: +0.000000 XC: -392.232364 Entropy (-ST): -0.326650 Local: +24.118609 -------------------------- Free energy: -527.816432 Extrapolated: -527.653107 Dipole-layer corrected work functions: 5.628964, 6.299584 eV Spin contamination: 5.024936 electrons Fermi level: -5.96427 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.02080 0.25198 -6.08847 0.30767 0 341 -5.98427 0.19956 -6.00497 0.23097 0 342 -5.94434 0.13388 -5.99313 0.21347 0 343 -5.93237 0.11522 -5.96344 0.16527 1 340 -6.07914 0.30288 -6.07914 0.30288 1 341 -6.03259 0.26560 -6.05015 0.28260 1 342 -5.98521 0.20105 -5.91911 0.09612 1 343 -5.90044 0.07270 -5.87461 0.04756 No gap Forces in eV/Ang: 0 O -0.00009 0.00765 -0.29188 1 O -0.00191 -0.01145 0.40920 2 O -0.47510 0.00280 -0.67253 3 O 0.47707 0.00398 -0.67338 4 O 0.00091 0.00210 0.00633 5 O 0.00299 0.05665 0.17048 6 O 0.01352 0.00005 -0.07882 7 O -0.01325 -0.00129 -0.07402 8 O 0.00219 -0.02339 0.01493 9 O 0.00237 -0.00626 0.02360 10 O 0.00903 -0.00782 -0.00087 11 O -0.01045 -0.00400 -0.00337 12 O -0.00612 0.00723 0.01602 13 O 0.01520 -0.02294 -0.00535 14 O 0.00110 -0.01400 -0.33039 15 O 0.00018 -0.00347 0.38388 16 O -0.45053 -0.00509 -0.67188 17 O 0.45016 -0.00629 -0.67151 18 O 0.00055 -0.00662 0.00166 19 O 0.00105 -0.08142 0.45885 20 O -0.01437 0.00402 -0.07813 21 O 0.01297 0.00515 -0.07665 22 O 0.00210 0.00984 -0.02114 23 O 0.00307 0.01412 0.00315 24 O 0.00611 -0.00935 -0.00981 25 O -0.00053 -0.00920 -0.00384 26 O 0.00252 0.00628 -0.01109 27 O -0.03604 0.02910 0.02669 28 O 0.02048 0.00514 0.01200 29 O 0.00088 -0.01801 -0.34110 30 O -0.00167 0.01424 0.40893 31 O -0.47011 0.00341 -0.66279 32 O 0.47010 0.00386 -0.66334 33 O 0.00586 -0.00046 -0.03327 34 O 0.00292 -0.04994 0.48610 35 O -0.04526 -0.00523 -0.05071 36 O 0.04612 -0.00207 -0.04496 37 O 0.00702 0.02192 -0.00408 38 O -0.00145 -0.00098 0.03169 39 O -0.00126 0.00290 0.01585 40 O 0.00530 -0.00077 0.01962 41 O 0.00357 0.01035 -0.02275 42 O -0.01254 -0.00598 -0.01713 43 O -0.00332 0.00512 -0.01931 44 O 0.00049 0.01598 1.59692 45 O 0.00007 -0.00854 1.57989 46 O -0.00036 -0.00992 1.60383 47 Ru 0.00014 0.00542 1.64132 48 Ru -0.00214 0.00157 -2.52550 49 Ru 0.00628 0.03128 0.36427 50 Ru 0.00025 0.05454 -0.32186 51 Ru -0.00237 0.01952 0.01923 52 Ru 0.00446 0.04276 0.03160 53 Ru 0.01685 0.05547 0.03417 54 Ru -0.02564 0.01432 -0.01532 55 Ru -0.00118 -0.01786 1.64240 56 Ru 0.00063 0.02481 -2.51210 57 Ru 0.00254 0.01212 0.37141 58 Ru -0.00202 0.03065 -0.31119 59 Ru 0.00618 -0.01534 0.01170 60 Ru 0.00203 -0.00765 -0.00709 61 Ru 0.00898 -0.09820 0.03903 62 Ru 0.00030 0.01528 1.65270 63 Ru 0.00124 -0.02461 -2.51514 64 Ru 0.00564 -0.04437 0.44831 65 Ru -0.00509 -0.03727 -0.35116 66 Ru -0.00317 -0.00597 0.04857 67 Ru 0.00938 -0.04252 0.04160 68 Ru -0.01088 -0.09219 -0.00441 69 O -0.00211 -0.01401 -0.01635 70 O 0.00192 -0.00740 0.00406 71 Ni -0.00242 0.00632 0.00427 72 Ni -0.00085 0.00128 -0.02172 73 O -0.02157 0.00157 -0.01611 74 H 0.01851 -0.01192 0.01198 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HRu O O O O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 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 3.200069 0.002579 20.166733 ( 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 0.003157 -0.028654 23.357147 ( 0.0000, 0.0000, 0.0000) 9 O 3.205864 -0.009253 22.728526 ( 0.0000, 0.0000, 0.0000) 10 O 1.252313 1.550395 21.412103 ( 0.0000, 0.0000, 0.0000) 11 O 5.148904 1.551514 21.414247 ( 0.0000, 0.0000, 0.0000) 12 O 0.017240 -0.023704 25.710802 ( 0.0000, 0.0000, 0.0000) 13 O 4.436679 1.571220 24.684547 ( 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 3.198953 3.110767 20.163473 ( 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 0.008793 2.996294 23.366521 ( 0.0000, 0.0000, 0.0000) 23 O 3.205836 3.106668 22.769066 ( 0.0000, 0.0000, 0.0000) 24 O 1.238561 4.656403 21.436914 ( 0.0000, 0.0000, 0.0000) 25 O 5.160049 4.656297 21.439966 ( 0.0000, 0.0000, 0.0000) 26 O -0.037847 3.048079 25.992857 ( 0.0000, 0.0000, 0.0000) 27 O 4.420922 4.718575 24.720830 ( 0.0000, 0.0000, 0.0000) 28 O 1.995140 4.726888 24.712170 ( 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 3.199157 6.213249 20.173514 ( 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 0.007776 6.279665 23.351753 ( 0.0000, 0.0000, 0.0000) 38 O 3.200535 6.215025 22.556529 ( 0.0000, 0.0000, 0.0000) 39 O 1.240952 7.785541 21.398277 ( 0.0000, 0.0000, 0.0000) 40 O 5.158157 7.784759 21.399227 ( 0.0000, 0.0000, 0.0000) 41 O 0.014053 6.351330 25.953595 ( 0.0000, 0.0000, 0.0000) 42 O 4.417069 7.745467 24.705603 ( 0.0000, 0.0000, 0.0000) 43 O 2.006813 7.743809 24.702544 ( 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 0.001590 0.008647 21.407736 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199273 1.559376 21.475472 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209337 -0.012625 24.911111 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014103 1.525450 24.625415 ( 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 0.001882 3.104035 21.444584 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198505 4.626504 21.455523 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.215946 3.223003 24.905717 ( 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 0.001886 6.227288 21.433281 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199217 7.799909 21.445551 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.013949 7.675546 24.740656 ( 0.0000, 0.0000, 0.0000) 69 O 3.152715 3.032480 26.589725 ( 0.0000, 0.0000, 0.0000) 70 O 3.204581 0.034826 26.602132 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.210757 6.224923 24.537782 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.016081 4.676688 24.724028 ( 0.0000, 0.0000, 1.1000) 73 O 1.982964 1.553896 24.667815 ( 0.0000, 0.0000, 0.0000) 74 H 0.702280 3.028377 26.627703 ( 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 13:34:41 -4.30 +inf -527.695943 3 1 +0.1452 iter: 2 13:35:36 -3.82 -2.85 -527.884377 3 1 +0.0729 iter: 3 13:36:30 -4.03 -2.44 -527.653596 3 1 +0.0821 iter: 4 13:37:24 -4.71 -3.55 -527.652312 2 1 +0.0664 iter: 5 13:38:19 -5.20 -3.73 -527.652542 2 1 +0.0485 iter: 6 13:39:13 -5.04 -3.82 -527.654661 2 1 +0.0699 iter: 7 13:40:07 -5.77 -3.52 -527.652687 2 1 +0.0412 iter: 8 13:41:02 -6.34 -4.09 -527.652755 2 1 +0.0370 Converged after 8 iterations. Dipole moment: (-62.774584, -46.227539, -0.221961) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.050687) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009943) 1 O ( 0.000000, 0.000000, -0.024262) 2 O ( 0.000000, 0.000000, 0.025823) 3 O ( 0.000000, 0.000000, 0.025720) 4 O ( 0.000000, 0.000000, -0.012265) 5 O ( 0.000000, 0.000000, -0.014959) 6 O ( 0.000000, 0.000000, 0.002442) 7 O ( 0.000000, 0.000000, 0.002551) 8 O ( 0.000000, 0.000000, 0.045936) 9 O ( 0.000000, 0.000000, 0.008998) 10 O ( 0.000000, 0.000000, -0.001224) 11 O ( 0.000000, 0.000000, -0.000965) 12 O ( 0.000000, 0.000000, 0.012824) 13 O ( 0.000000, 0.000000, 0.011007) 14 O ( 0.000000, 0.000000, 0.019857) 15 O ( 0.000000, 0.000000, -0.022876) 16 O ( 0.000000, 0.000000, 0.027028) 17 O ( 0.000000, 0.000000, 0.026872) 18 O ( 0.000000, 0.000000, -0.018288) 19 O ( 0.000000, 0.000000, -0.006789) 20 O ( 0.000000, 0.000000, 0.001729) 21 O ( 0.000000, 0.000000, 0.001382) 22 O ( 0.000000, 0.000000, 0.062400) 23 O ( 0.000000, 0.000000, -0.006762) 24 O ( 0.000000, 0.000000, 0.002047) 25 O ( 0.000000, 0.000000, 0.002004) 26 O ( 0.000000, 0.000000, 0.059433) 27 O ( 0.000000, 0.000000, 0.026349) 28 O ( 0.000000, 0.000000, 0.027795) 29 O ( 0.000000, 0.000000, 0.018325) 30 O ( 0.000000, 0.000000, -0.023404) 31 O ( 0.000000, 0.000000, 0.022732) 32 O ( 0.000000, 0.000000, 0.022749) 33 O ( 0.000000, 0.000000, -0.008582) 34 O ( 0.000000, 0.000000, -0.004586) 35 O ( 0.000000, 0.000000, 0.000665) 36 O ( 0.000000, 0.000000, 0.000849) 37 O ( 0.000000, 0.000000, 0.052372) 38 O ( 0.000000, 0.000000, 0.038364) 39 O ( 0.000000, 0.000000, 0.003785) 40 O ( 0.000000, 0.000000, 0.001886) 41 O ( 0.000000, 0.000000, -0.177318) 42 O ( 0.000000, 0.000000, 0.018705) 43 O ( 0.000000, 0.000000, 0.019543) 44 O ( 0.000000, 0.000000, -0.168560) 45 O ( 0.000000, 0.000000, -0.171921) 46 O ( 0.000000, 0.000000, -0.157983) 47 Ru ( 0.000000, 0.000000, 0.295433) 48 Ru ( 0.000000, 0.000000, -0.699955) 49 Ru ( 0.000000, 0.000000, 0.073375) 50 Ru ( 0.000000, 0.000000, -0.003263) 51 Ru ( 0.000000, 0.000000, 0.070245) 52 Ru ( 0.000000, 0.000000, -0.171569) 53 Ru ( 0.000000, 0.000000, -0.072973) 54 Ru ( 0.000000, 0.000000, 0.576158) 55 Ru ( 0.000000, 0.000000, 0.417719) 56 Ru ( 0.000000, 0.000000, -0.668799) 57 Ru ( 0.000000, 0.000000, 0.084699) 58 Ru ( 0.000000, 0.000000, -0.060494) 59 Ru ( 0.000000, 0.000000, -0.101855) 60 Ru ( 0.000000, 0.000000, -0.101835) 61 Ru ( 0.000000, 0.000000, -0.019403) 62 Ru ( 0.000000, 0.000000, 0.361367) 63 Ru ( 0.000000, 0.000000, -0.626723) 64 Ru ( 0.000000, 0.000000, 0.094983) 65 Ru ( 0.000000, 0.000000, -0.081492) 66 Ru ( 0.000000, 0.000000, 0.129477) 67 Ru ( 0.000000, 0.000000, -0.080565) 68 Ru ( 0.000000, 0.000000, -0.687020) 69 O ( 0.000000, 0.000000, -0.040400) 70 O ( 0.000000, 0.000000, -0.071437) 71 Ni ( 0.000000, 0.000000, 0.681237) 72 Ni ( 0.000000, 0.000000, 1.212906) 73 O ( 0.000000, 0.000000, 0.012321) 74 H ( 0.000000, 0.000000, 0.000741) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +395.887529 Potential: -555.296501 External: +0.000000 XC: -392.202368 Entropy (-ST): -0.327819 Local: +24.122496 -------------------------- Free energy: -527.816664 Extrapolated: -527.652755 Dipole-layer corrected work functions: 5.626998, 6.300407 eV Spin contamination: 5.002380 electrons Fermi level: -5.96370 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.02013 0.25186 -6.08600 0.30675 0 341 -5.98393 0.19993 -6.00325 0.22935 0 342 -5.94339 0.13328 -5.99227 0.21302 0 343 -5.93154 0.11484 -5.96310 0.16567 1 340 -6.07846 0.30282 -6.07807 0.30261 1 341 -6.03224 0.26583 -6.04813 0.28135 1 342 -5.98456 0.20093 -5.91964 0.09764 1 343 -5.89953 0.07232 -5.87338 0.04703 No gap Forces in eV/Ang: 0 O -0.00006 0.00727 -0.29541 1 O -0.00192 -0.01090 0.38625 2 O -0.47467 0.00466 -0.67621 3 O 0.47664 0.00592 -0.67700 4 O -0.00225 0.00293 -0.01451 5 O 0.00220 0.05770 0.16518 6 O 0.01398 0.00023 -0.08324 7 O -0.01359 -0.00114 -0.07885 8 O 0.00125 0.02114 -0.00439 9 O -0.00182 -0.01722 0.01526 10 O 0.00071 -0.01693 -0.00211 11 O -0.01063 -0.01389 -0.00717 12 O -0.00778 0.01476 0.02759 13 O -0.01251 -0.03437 0.00742 14 O 0.00152 -0.01148 -0.33292 15 O 0.00010 -0.00459 0.36780 16 O -0.44836 -0.00616 -0.67680 17 O 0.44804 -0.00736 -0.67632 18 O -0.00134 -0.00306 0.01806 19 O 0.00074 -0.08093 0.45788 20 O -0.01297 0.00352 -0.08215 21 O 0.01167 0.00458 -0.08097 22 O -0.00034 0.04416 -0.00956 23 O 0.00232 -0.00694 -0.00886 24 O 0.00455 -0.01100 -0.00454 25 O 0.00112 -0.00552 -0.00118 26 O -0.00694 0.01647 -0.02447 27 O 0.02322 0.05027 -0.00583 28 O -0.02445 0.04434 -0.00958 29 O 0.00090 -0.02048 -0.34358 30 O -0.00179 0.01473 0.38476 31 O -0.46886 0.00272 -0.66548 32 O 0.46885 0.00314 -0.66609 33 O 0.00310 0.00196 -0.04157 34 O 0.00280 -0.05072 0.47653 35 O -0.04524 -0.00477 -0.05468 36 O 0.04607 -0.00150 -0.04930 37 O -0.00028 0.06669 -0.00040 38 O -0.00252 0.03033 0.05655 39 O 0.00021 -0.00247 0.00919 40 O -0.00541 -0.00667 0.00960 41 O 0.00694 0.06722 -0.01547 42 O 0.00789 -0.02248 -0.00811 43 O -0.01828 -0.00387 -0.01160 44 O 0.00055 0.01873 1.66486 45 O -0.00001 -0.00864 1.64286 46 O -0.00028 -0.01262 1.68170 47 Ru 0.00019 0.00013 1.63001 48 Ru -0.00218 -0.00132 -2.52714 49 Ru 0.00610 0.03031 0.37264 50 Ru 0.00009 0.05246 -0.32199 51 Ru -0.00001 0.01814 0.00565 52 Ru 0.00429 0.02539 0.01000 53 Ru 0.01077 0.03035 0.00441 54 Ru -0.01030 0.00749 -0.00675 55 Ru -0.00121 -0.01836 1.61834 56 Ru 0.00065 0.02591 -2.51296 57 Ru 0.00264 0.01268 0.38020 58 Ru -0.00221 0.03280 -0.30814 59 Ru 0.00438 -0.01407 0.00493 60 Ru 0.00239 -0.00266 -0.00792 61 Ru -0.00086 -0.05978 0.02574 62 Ru 0.00034 0.02111 1.63396 63 Ru 0.00119 -0.02310 -2.51191 64 Ru 0.00585 -0.04392 0.45502 65 Ru -0.00507 -0.03602 -0.34955 66 Ru 0.00001 -0.00670 0.03433 67 Ru 0.00716 -0.02396 0.02168 68 Ru -0.00319 -0.07894 -0.00580 69 O 0.00280 0.00747 -0.01130 70 O 0.00510 -0.02084 0.02041 71 Ni -0.00290 0.00264 0.00046 72 Ni 0.00148 0.00497 -0.01390 73 O 0.01958 0.01686 0.00858 74 H 0.01482 -0.00957 0.01106 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HRu O O O O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 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 3.198642 0.001970 20.164257 ( 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 0.002869 -0.034061 23.359123 ( 0.0000, 0.0000, 0.0000) 9 O 3.205253 -0.012252 22.733686 ( 0.0000, 0.0000, 0.0000) 10 O 1.250611 1.546404 21.410172 ( 0.0000, 0.0000, 0.0000) 11 O 5.145528 1.549291 21.409955 ( 0.0000, 0.0000, 0.0000) 12 O 0.009849 -0.026816 25.709958 ( 0.0000, 0.0000, 0.0000) 13 O 4.436166 1.558598 24.683018 ( 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 3.198157 3.108271 20.167429 ( 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 0.007987 3.004929 23.355924 ( 0.0000, 0.0000, 0.0000) 23 O 3.204529 3.105690 22.767794 ( 0.0000, 0.0000, 0.0000) 24 O 1.237523 4.655061 21.436876 ( 0.0000, 0.0000, 0.0000) 25 O 5.161490 4.655700 21.440683 ( 0.0000, 0.0000, 0.0000) 26 O -0.037076 3.052306 25.977507 ( 0.0000, 0.0000, 0.0000) 27 O 4.419831 4.737292 24.714895 ( 0.0000, 0.0000, 0.0000) 28 O 1.999031 4.741812 24.711562 ( 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 3.199982 6.213263 20.161643 ( 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 0.008030 6.319030 23.344657 ( 0.0000, 0.0000, 0.0000) 38 O 3.198607 6.219123 22.570956 ( 0.0000, 0.0000, 0.0000) 39 O 1.238383 7.785873 21.402725 ( 0.0000, 0.0000, 0.0000) 40 O 5.157551 7.784058 21.402669 ( 0.0000, 0.0000, 0.0000) 41 O 0.017899 6.357211 25.964912 ( 0.0000, 0.0000, 0.0000) 42 O 4.417602 7.736155 24.699156 ( 0.0000, 0.0000, 0.0000) 43 O 2.001947 7.744103 24.693269 ( 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 -0.000422 0.013451 21.411036 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199304 1.574826 21.485316 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211895 0.007046 24.927974 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005253 1.528049 24.619025 ( 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 0.003878 3.100705 21.443715 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198209 4.621181 21.456690 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.218224 3.187095 24.913255 ( 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 0.000145 6.225465 21.451951 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201417 7.785516 21.460937 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.008675 7.643068 24.751233 ( 0.0000, 0.0000, 0.0000) 69 O 3.158142 3.028504 26.592699 ( 0.0000, 0.0000, 0.0000) 70 O 3.208395 0.026759 26.627533 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.208889 6.226774 24.535829 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.016053 4.676746 24.697574 ( 0.0000, 0.0000, 1.1000) 73 O 1.981663 1.552318 24.664832 ( 0.0000, 0.0000, 0.0000) 74 H 0.697236 3.028205 26.627028 ( 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 13:43:30 -1.34 +inf -530.376086 3 1 -0.0548 iter: 2 13:44:24 -1.59 -1.84 -568.917548 4 1 +3.3682 iter: 3 13:45:18 -1.85 -1.34 -527.751953 4 1 +0.4225 iter: 4 13:46:13 -2.74 -2.48 -527.679721 3 1 +0.3156 iter: 5 13:47:07 -2.93 -2.60 -527.589216 3 1 +0.1470 iter: 6 13:48:01 -3.46 -2.76 -527.585855 3 1 +0.0507 iter: 7 13:48:55 -3.49 -2.77 -527.620506 3 1 +0.1560 iter: 8 13:49:49 -4.05 -2.65 -527.567250 3 1 +0.0772 iter: 9 13:50:43 -4.09 -2.93 -527.560976 2 1 +0.0585 iter: 10 13:51:38 -4.25 -3.02 -527.558348 2 1 +0.0207 iter: 11 13:52:32 -4.69 -3.06 -527.561683 2 1 +0.0360 iter: 12 13:53:26 -4.54 -3.00 -527.557397 2 1 +0.0080 iter: 13 13:54:20 -4.48 -3.07 -527.556272 2 1 +0.0128 iter: 14 13:55:14 -4.46 -3.16 -527.554972 2 1 +0.0099 iter: 15 13:56:08 -4.38 -3.25 -527.560053 3 1 +0.0498 iter: 16 13:57:03 -4.90 -3.13 -527.552631 2 1 +0.0130 iter: 17 13:57:57 -4.98 -3.40 -527.551647 2 1 +0.0227 iter: 18 13:58:51 -4.89 -3.56 -527.551593 2 1 +0.0254 iter: 19 13:59:45 -5.28 -3.59 -527.551949 2 1 +0.0327 iter: 20 14:00:39 -5.43 -3.59 -527.553306 2 1 -0.0006 iter: 21 14:01:34 -5.46 -3.36 -527.551445 2 1 +0.0233 iter: 22 14:02:28 -5.90 -3.77 -527.551482 2 1 +0.0229 iter: 23 14:03:22 -5.94 -3.79 -527.551724 2 1 +0.0277 iter: 24 14:04:16 -5.67 -3.85 -527.551923 2 1 +0.0331 iter: 25 14:05:10 -6.15 -3.89 -527.552013 2 1 +0.0365 iter: 26 14:06:04 -5.96 -3.91 -527.551938 2 1 +0.0340 iter: 27 14:06:59 -5.94 -4.02 -527.551980 2 1 +0.0341 iter: 28 14:07:53 -6.19 -4.09 -527.552052 2 1 +0.0330 Converged after 28 iterations. Dipole moment: (-61.934218, -46.187372, -0.215484) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.034125) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009313) 1 O ( 0.000000, 0.000000, -0.024537) 2 O ( 0.000000, 0.000000, 0.024558) 3 O ( 0.000000, 0.000000, 0.024400) 4 O ( 0.000000, 0.000000, -0.010696) 5 O ( 0.000000, 0.000000, -0.014382) 6 O ( 0.000000, 0.000000, 0.002352) 7 O ( 0.000000, 0.000000, 0.002503) 8 O ( 0.000000, 0.000000, 0.044357) 9 O ( 0.000000, 0.000000, 0.011554) 10 O ( 0.000000, 0.000000, -0.000843) 11 O ( 0.000000, 0.000000, -0.000651) 12 O ( 0.000000, 0.000000, 0.013229) 13 O ( 0.000000, 0.000000, 0.009152) 14 O ( 0.000000, 0.000000, 0.018422) 15 O ( 0.000000, 0.000000, -0.022447) 16 O ( 0.000000, 0.000000, 0.025923) 17 O ( 0.000000, 0.000000, 0.025746) 18 O ( 0.000000, 0.000000, -0.019485) 19 O ( 0.000000, 0.000000, -0.006968) 20 O ( 0.000000, 0.000000, 0.001601) 21 O ( 0.000000, 0.000000, 0.001227) 22 O ( 0.000000, 0.000000, 0.060532) 23 O ( 0.000000, 0.000000, -0.003951) 24 O ( 0.000000, 0.000000, 0.002562) 25 O ( 0.000000, 0.000000, 0.002494) 26 O ( 0.000000, 0.000000, 0.062114) 27 O ( 0.000000, 0.000000, 0.027477) 28 O ( 0.000000, 0.000000, 0.028466) 29 O ( 0.000000, 0.000000, 0.017332) 30 O ( 0.000000, 0.000000, -0.023742) 31 O ( 0.000000, 0.000000, 0.022093) 32 O ( 0.000000, 0.000000, 0.022118) 33 O ( 0.000000, 0.000000, -0.007938) 34 O ( 0.000000, 0.000000, -0.005348) 35 O ( 0.000000, 0.000000, 0.000259) 36 O ( 0.000000, 0.000000, 0.000481) 37 O ( 0.000000, 0.000000, 0.049337) 38 O ( 0.000000, 0.000000, 0.038648) 39 O ( 0.000000, 0.000000, 0.004131) 40 O ( 0.000000, 0.000000, 0.001946) 41 O ( 0.000000, 0.000000, -0.147312) 42 O ( 0.000000, 0.000000, 0.019464) 43 O ( 0.000000, 0.000000, 0.019661) 44 O ( 0.000000, 0.000000, -0.167842) 45 O ( 0.000000, 0.000000, -0.171606) 46 O ( 0.000000, 0.000000, -0.159602) 47 Ru ( 0.000000, 0.000000, 0.286996) 48 Ru ( 0.000000, 0.000000, -0.689597) 49 Ru ( 0.000000, 0.000000, 0.071273) 50 Ru ( 0.000000, 0.000000, -0.009962) 51 Ru ( 0.000000, 0.000000, 0.056864) 52 Ru ( 0.000000, 0.000000, -0.156988) 53 Ru ( 0.000000, 0.000000, -0.085074) 54 Ru ( 0.000000, 0.000000, 0.463155) 55 Ru ( 0.000000, 0.000000, 0.392015) 56 Ru ( 0.000000, 0.000000, -0.664467) 57 Ru ( 0.000000, 0.000000, 0.085744) 58 Ru ( 0.000000, 0.000000, -0.061735) 59 Ru ( 0.000000, 0.000000, -0.076179) 60 Ru ( 0.000000, 0.000000, -0.110105) 61 Ru ( 0.000000, 0.000000, -0.033252) 62 Ru ( 0.000000, 0.000000, 0.352240) 63 Ru ( 0.000000, 0.000000, -0.637073) 64 Ru ( 0.000000, 0.000000, 0.089686) 65 Ru ( 0.000000, 0.000000, -0.075593) 66 Ru ( 0.000000, 0.000000, 0.127087) 67 Ru ( 0.000000, 0.000000, -0.057785) 68 Ru ( 0.000000, 0.000000, -0.563746) 69 O ( 0.000000, 0.000000, -0.046554) 70 O ( 0.000000, 0.000000, -0.077630) 71 Ni ( 0.000000, 0.000000, 0.646357) 72 Ni ( 0.000000, 0.000000, 1.242403) 73 O ( 0.000000, 0.000000, 0.009306) 74 H ( 0.000000, 0.000000, 0.000735) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +394.348302 Potential: -554.065351 External: +0.000000 XC: -391.801777 Entropy (-ST): -0.331317 Local: +24.132433 -------------------------- Free energy: -527.717711 Extrapolated: -527.552052 Dipole-layer corrected work functions: 5.627494, 6.281255 eV Spin contamination: 4.796143 electrons Fermi level: -5.95437 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.01103 0.25214 -6.06288 0.29918 0 341 -5.98827 0.22109 -5.98406 0.21475 0 342 -5.93091 0.12826 -5.97919 0.20720 0 343 -5.92331 0.11649 -5.95697 0.17098 1 340 -6.06908 0.30280 -6.07112 0.30391 1 341 -6.01749 0.25981 -6.03857 0.28114 1 342 -5.97422 0.19931 -5.91299 0.10138 1 343 -5.88961 0.07165 -5.86416 0.04711 No gap Forces in eV/Ang: 0 O 0.00057 -0.00410 -0.29977 1 O -0.00045 -0.00725 0.39690 2 O -0.48009 0.00473 -0.67762 3 O 0.48201 0.00592 -0.67843 4 O 0.00720 -0.07392 0.19960 5 O -0.00484 0.06863 0.17379 6 O 0.01351 -0.00194 -0.08533 7 O -0.01328 -0.00256 -0.08297 8 O -0.04124 0.11452 -0.11509 9 O 0.01510 -0.00812 -0.03629 10 O 0.04652 0.04146 0.05916 11 O 0.01293 0.03896 0.07736 12 O 0.01000 -0.12878 -0.05744 13 O -0.04596 0.08161 -0.02191 14 O 0.00072 -0.00671 -0.34519 15 O 0.00060 -0.00313 0.38776 16 O -0.45709 -0.00609 -0.67728 17 O 0.45685 -0.00714 -0.67691 18 O 0.00216 0.07388 -0.06871 19 O 0.00661 -0.09285 0.43890 20 O -0.00919 -0.00181 -0.08679 21 O 0.00898 0.00023 -0.08456 22 O -0.05256 -0.00924 0.21698 23 O 0.02019 0.01389 0.13448 24 O 0.03975 -0.00452 0.06923 25 O -0.05369 -0.01265 0.05975 26 O 0.12951 0.03330 0.17434 27 O -0.02842 -0.46153 0.06568 28 O 0.02154 -0.41779 0.03074 29 O 0.00093 -0.01961 -0.34135 30 O -0.00222 0.01083 0.39217 31 O -0.47534 0.00175 -0.66779 32 O 0.47493 0.00217 -0.66814 33 O -0.01238 -0.02067 0.28645 34 O -0.00205 -0.09251 0.58076 35 O -0.04148 -0.00019 -0.07236 36 O 0.04194 0.00230 -0.06843 37 O -0.03544 -0.30804 0.20351 38 O 0.02213 -0.15064 -0.19592 39 O 0.07423 0.00218 0.01890 40 O -0.03588 0.01002 0.02488 41 O -0.01700 -0.34334 0.32925 42 O -0.01867 0.09440 0.08712 43 O 0.01637 0.04777 0.09752 44 O 0.00021 0.01726 1.63102 45 O 0.00015 -0.00511 1.61765 46 O -0.00070 -0.01431 1.64404 47 Ru 0.00016 0.00268 1.64238 48 Ru -0.00197 -0.00554 -2.52212 49 Ru -0.00044 0.03081 0.47194 50 Ru -0.00130 0.03560 -0.31975 51 Ru 0.02897 -0.25585 0.01509 52 Ru -0.03934 -0.50746 -0.23094 53 Ru -0.15004 -0.76578 0.02969 54 Ru 0.22288 -0.43740 -0.02972 55 Ru -0.00124 -0.01564 1.63316 56 Ru 0.00124 0.02842 -2.51820 57 Ru 0.00072 -0.00019 0.38817 58 Ru -0.00415 0.06736 -0.28388 59 Ru -0.05655 0.09446 -0.17199 60 Ru 0.01208 0.10812 -0.01949 61 Ru -0.05522 1.32774 -0.41817 62 Ru 0.00035 0.01594 1.64235 63 Ru 0.00183 -0.02125 -2.52104 64 Ru 0.00725 -0.03293 0.41144 65 Ru -0.00218 -0.04555 -0.31508 66 Ru 0.04128 0.17388 -0.58537 67 Ru -0.08194 0.53378 -0.31371 68 Ru 0.08570 1.26833 -0.17246 69 O 0.00426 -0.04593 0.31325 70 O 0.02444 0.00814 -0.26658 71 Ni -0.01907 -0.01072 0.03024 72 Ni 0.03145 0.03419 0.13292 73 O 0.06998 0.03977 0.06724 74 H -0.17784 0.01003 -0.17126 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HRu O O O O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 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 3.199963 0.002413 20.166591 ( 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 0.003115 -0.029062 23.357164 ( 0.0000, 0.0000, 0.0000) 9 O 3.205863 -0.009586 22.729135 ( 0.0000, 0.0000, 0.0000) 10 O 1.252249 1.549965 21.411958 ( 0.0000, 0.0000, 0.0000) 11 O 5.148545 1.551269 21.413895 ( 0.0000, 0.0000, 0.0000) 12 O 0.016532 -0.024002 25.710812 ( 0.0000, 0.0000, 0.0000) 13 O 4.436634 1.570084 24.684540 ( 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 3.198897 3.110574 20.163838 ( 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 0.008694 2.997192 23.365652 ( 0.0000, 0.0000, 0.0000) 23 O 3.205790 3.106635 22.768932 ( 0.0000, 0.0000, 0.0000) 24 O 1.238577 4.656165 21.436849 ( 0.0000, 0.0000, 0.0000) 25 O 5.160136 4.656149 21.440044 ( 0.0000, 0.0000, 0.0000) 26 O -0.037877 3.048467 25.991454 ( 0.0000, 0.0000, 0.0000) 27 O 4.420746 4.720235 24.720662 ( 0.0000, 0.0000, 0.0000) 28 O 1.995516 4.728016 24.712202 ( 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 3.199288 6.213292 20.172447 ( 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 0.007864 6.283198 23.351399 ( 0.0000, 0.0000, 0.0000) 38 O 3.200367 6.215392 22.557933 ( 0.0000, 0.0000, 0.0000) 39 O 1.240784 7.785556 21.398876 ( 0.0000, 0.0000, 0.0000) 40 O 5.158108 7.784639 21.399780 ( 0.0000, 0.0000, 0.0000) 41 O 0.014424 6.351782 25.954686 ( 0.0000, 0.0000, 0.0000) 42 O 4.417081 7.744569 24.704867 ( 0.0000, 0.0000, 0.0000) 43 O 2.006331 7.743819 24.701561 ( 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 0.001450 0.008956 21.408156 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199277 1.560425 21.476252 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209515 -0.011264 24.912648 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013410 1.525352 24.624713 ( 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 0.002045 3.103723 21.444339 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198512 4.626078 21.455495 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.216111 3.220372 24.906410 ( 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 0.001789 6.227227 21.434642 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199394 7.798990 21.446866 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.013535 7.673103 24.741474 ( 0.0000, 0.0000, 0.0000) 69 O 3.153145 3.032051 26.590054 ( 0.0000, 0.0000, 0.0000) 70 O 3.204908 0.033972 26.604194 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.210552 6.225114 24.537711 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.016152 4.676642 24.721562 ( 0.0000, 0.0000, 1.1000) 73 O 1.982911 1.553879 24.667635 ( 0.0000, 0.0000, 0.0000) 74 H 0.701920 3.028197 26.627620 ( 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 14:10:22 -1.43 +inf -528.058946 3 1 -0.1585 iter: 2 14:11:17 -2.29 -2.42 -528.042274 4 1 +0.2342 iter: 3 14:12:12 -2.90 -2.34 -527.899473 3 1 -0.1326 iter: 4 14:13:08 -3.21 -2.43 -527.706012 3 1 +0.0225 iter: 5 14:14:03 -3.42 -2.76 -527.677189 3 1 +0.0178 iter: 6 14:14:58 -3.75 -2.89 -527.670629 2 1 +0.0429 iter: 7 14:15:54 -3.92 -2.91 -527.699323 3 1 -0.0585 iter: 8 14:16:49 -4.16 -2.73 -527.661010 3 1 +0.0418 iter: 9 14:17:44 -4.56 -3.01 -527.657917 2 1 +0.0271 iter: 10 14:18:40 -4.60 -3.10 -527.656472 2 1 +0.0230 iter: 11 14:19:35 -4.60 -3.17 -527.657811 2 1 -0.0123 iter: 12 14:20:30 -5.12 -3.11 -527.657399 2 1 +0.0394 iter: 13 14:21:26 -4.78 -3.14 -527.654871 2 1 +0.0059 iter: 14 14:22:21 -4.46 -3.30 -527.654342 2 1 +0.0028 iter: 15 14:23:17 -4.44 -3.39 -527.654777 2 1 -0.0199 iter: 16 14:24:12 -4.93 -3.37 -527.660657 2 1 +0.0507 iter: 17 14:25:07 -4.78 -3.16 -527.653413 2 1 -0.0027 iter: 18 14:26:03 -5.08 -3.59 -527.653329 2 1 -0.0017 iter: 19 14:26:58 -5.31 -3.62 -527.653284 2 1 -0.0021 iter: 20 14:27:55 -5.50 -3.64 -527.654909 2 1 +0.0287 iter: 21 14:28:50 -5.62 -3.44 -527.653131 2 1 +0.0002 iter: 22 14:29:46 -5.98 -3.71 -527.652999 2 1 +0.0033 iter: 23 14:30:41 -5.91 -3.81 -527.652917 2 1 +0.0047 iter: 24 14:31:36 -5.57 -3.87 -527.653312 2 1 +0.0208 iter: 25 14:32:32 -5.74 -3.74 -527.652854 2 1 +0.0004 iter: 26 14:33:27 -5.73 -3.85 -527.652705 2 1 +0.0092 iter: 27 14:34:22 -5.73 -4.22 -527.652717 2 1 +0.0101 iter: 28 14:35:18 -6.02 -4.25 -527.652787 2 1 +0.0122 Converged after 28 iterations. Dipole moment: (-62.705143, -46.177552, -0.220148) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.003322) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010123) 1 O ( 0.000000, 0.000000, -0.024536) 2 O ( 0.000000, 0.000000, 0.025095) 3 O ( 0.000000, 0.000000, 0.024984) 4 O ( 0.000000, 0.000000, -0.012194) 5 O ( 0.000000, 0.000000, -0.014836) 6 O ( 0.000000, 0.000000, 0.002401) 7 O ( 0.000000, 0.000000, 0.002506) 8 O ( 0.000000, 0.000000, 0.045573) 9 O ( 0.000000, 0.000000, 0.008566) 10 O ( 0.000000, 0.000000, -0.001308) 11 O ( 0.000000, 0.000000, -0.001030) 12 O ( 0.000000, 0.000000, 0.013036) 13 O ( 0.000000, 0.000000, 0.010173) 14 O ( 0.000000, 0.000000, 0.019663) 15 O ( 0.000000, 0.000000, -0.022706) 16 O ( 0.000000, 0.000000, 0.026130) 17 O ( 0.000000, 0.000000, 0.025974) 18 O ( 0.000000, 0.000000, -0.018516) 19 O ( 0.000000, 0.000000, -0.006757) 20 O ( 0.000000, 0.000000, 0.001684) 21 O ( 0.000000, 0.000000, 0.001324) 22 O ( 0.000000, 0.000000, 0.061813) 23 O ( 0.000000, 0.000000, -0.006812) 24 O ( 0.000000, 0.000000, 0.002015) 25 O ( 0.000000, 0.000000, 0.001994) 26 O ( 0.000000, 0.000000, 0.059442) 27 O ( 0.000000, 0.000000, 0.026335) 28 O ( 0.000000, 0.000000, 0.027743) 29 O ( 0.000000, 0.000000, 0.018370) 30 O ( 0.000000, 0.000000, -0.023590) 31 O ( 0.000000, 0.000000, 0.022386) 32 O ( 0.000000, 0.000000, 0.022404) 33 O ( 0.000000, 0.000000, -0.008458) 34 O ( 0.000000, 0.000000, -0.004695) 35 O ( 0.000000, 0.000000, 0.000632) 36 O ( 0.000000, 0.000000, 0.000826) 37 O ( 0.000000, 0.000000, 0.052365) 38 O ( 0.000000, 0.000000, 0.037748) 39 O ( 0.000000, 0.000000, 0.003595) 40 O ( 0.000000, 0.000000, 0.001686) 41 O ( 0.000000, 0.000000, -0.175352) 42 O ( 0.000000, 0.000000, 0.018274) 43 O ( 0.000000, 0.000000, 0.019036) 44 O ( 0.000000, 0.000000, -0.168837) 45 O ( 0.000000, 0.000000, -0.171711) 46 O ( 0.000000, 0.000000, -0.158469) 47 Ru ( 0.000000, 0.000000, 0.295785) 48 Ru ( 0.000000, 0.000000, -0.695710) 49 Ru ( 0.000000, 0.000000, 0.073610) 50 Ru ( 0.000000, 0.000000, -0.002916) 51 Ru ( 0.000000, 0.000000, 0.063508) 52 Ru ( 0.000000, 0.000000, -0.173349) 53 Ru ( 0.000000, 0.000000, -0.068830) 54 Ru ( 0.000000, 0.000000, 0.557514) 55 Ru ( 0.000000, 0.000000, 0.394865) 56 Ru ( 0.000000, 0.000000, -0.660299) 57 Ru ( 0.000000, 0.000000, 0.085472) 58 Ru ( 0.000000, 0.000000, -0.059630) 59 Ru ( 0.000000, 0.000000, -0.096656) 60 Ru ( 0.000000, 0.000000, -0.106140) 61 Ru ( 0.000000, 0.000000, -0.020889) 62 Ru ( 0.000000, 0.000000, 0.352656) 63 Ru ( 0.000000, 0.000000, -0.636328) 64 Ru ( 0.000000, 0.000000, 0.094235) 65 Ru ( 0.000000, 0.000000, -0.079272) 66 Ru ( 0.000000, 0.000000, 0.125433) 67 Ru ( 0.000000, 0.000000, -0.078689) 68 Ru ( 0.000000, 0.000000, -0.677032) 69 O ( 0.000000, 0.000000, -0.041229) 70 O ( 0.000000, 0.000000, -0.068919) 71 Ni ( 0.000000, 0.000000, 0.679435) 72 Ni ( 0.000000, 0.000000, 1.216777) 73 O ( 0.000000, 0.000000, 0.011365) 74 H ( 0.000000, 0.000000, 0.000741) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +395.704299 Potential: -555.155368 External: +0.000000 XC: -392.155227 Entropy (-ST): -0.328307 Local: +24.117663 -------------------------- Free energy: -527.816940 Extrapolated: -527.652787 Dipole-layer corrected work functions: 5.629196, 6.297107 eV Spin contamination: 4.976069 electrons Fermi level: -5.96315 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.01916 0.25134 -6.08667 0.30735 0 341 -5.98510 0.20267 -6.00303 0.22981 0 342 -5.94057 0.12966 -5.99151 0.21271 0 343 -5.93149 0.11560 -5.96271 0.16593 1 340 -6.07790 0.30282 -6.07782 0.30278 1 341 -6.02939 0.26332 -6.04967 0.28315 1 342 -5.98333 0.19985 -5.91885 0.09731 1 343 -5.89837 0.07163 -5.87385 0.04785 No gap Forces in eV/Ang: 0 O -0.00025 0.00491 -0.29588 1 O -0.00184 -0.01003 0.40423 2 O -0.48243 0.00366 -0.67536 3 O 0.48443 0.00488 -0.67616 4 O -0.00015 -0.00340 0.03543 5 O 0.00152 0.05292 0.17302 6 O 0.01342 -0.00031 -0.08668 7 O -0.01298 -0.00132 -0.08237 8 O -0.00111 0.03435 0.01109 9 O 0.00077 0.00333 -0.01481 10 O 0.00826 -0.01066 0.00762 11 O -0.00116 -0.00774 0.00920 12 O 0.00650 -0.01276 -0.00613 13 O 0.01845 -0.00712 0.00784 14 O 0.00130 -0.01100 -0.33815 15 O 0.00010 -0.00314 0.37571 16 O -0.45784 -0.00540 -0.67558 17 O 0.45747 -0.00656 -0.67515 18 O 0.00004 0.00567 -0.01309 19 O 0.00116 -0.08144 0.45655 20 O -0.01627 0.00167 -0.08337 21 O 0.01500 0.00308 -0.08198 22 O -0.00545 0.01252 0.02326 23 O 0.00729 0.01376 0.03556 24 O 0.00766 0.00302 0.00095 25 O -0.00586 0.00026 0.00391 26 O 0.01820 0.02592 0.00484 27 O -0.00921 -0.06175 0.01590 28 O -0.00420 -0.06239 0.00383 29 O 0.00093 -0.01906 -0.34975 30 O -0.00184 0.01269 0.40217 31 O -0.47646 0.00275 -0.66494 32 O 0.47642 0.00317 -0.66547 33 O 0.00115 -0.00422 0.02017 34 O 0.00317 -0.05033 0.50773 35 O -0.04473 -0.00257 -0.06032 36 O 0.04568 0.00004 -0.05462 37 O -0.00363 -0.05132 0.00445 38 O 0.00238 -0.02830 -0.04284 39 O 0.01785 0.00117 -0.01745 40 O -0.00969 0.00246 -0.01441 41 O 0.00211 -0.00301 0.01278 42 O -0.01375 0.03303 0.03313 43 O 0.00045 0.03702 0.03479 44 O 0.00047 0.01741 1.63596 45 O 0.00003 -0.00768 1.61990 46 O -0.00036 -0.01206 1.64925 47 Ru 0.00019 0.00393 1.64154 48 Ru -0.00218 -0.00054 -2.52498 49 Ru 0.00584 0.02781 0.36536 50 Ru -0.00019 0.05294 -0.32894 51 Ru -0.00080 0.00587 -0.00071 52 Ru 0.00244 -0.02229 0.00390 53 Ru -0.00330 -0.02823 0.02299 54 Ru 0.00305 -0.00708 -0.01511 55 Ru -0.00118 -0.01677 1.63681 56 Ru 0.00071 0.02653 -2.51207 57 Ru 0.00250 0.01316 0.37094 58 Ru -0.00220 0.03057 -0.31290 59 Ru -0.00152 -0.00474 0.00105 60 Ru 0.00464 0.02671 0.00045 61 Ru 0.00364 0.04894 -0.01659 62 Ru 0.00033 0.01574 1.64842 63 Ru 0.00128 -0.02433 -2.51330 64 Ru 0.00575 -0.04298 0.43814 65 Ru -0.00497 -0.03328 -0.35192 66 Ru 0.00285 -0.00955 -0.01309 67 Ru 0.00190 0.00210 -0.01531 68 Ru 0.00080 0.03126 0.00340 69 O -0.00337 0.00361 0.02159 70 O -0.00235 -0.01019 -0.03944 71 Ni -0.00348 -0.00545 0.00670 72 Ni 0.00243 -0.00994 0.00199 73 O -0.02350 0.00696 0.01647 74 H -0.00536 -0.00643 -0.00976 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HRu O O O O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 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 3.200045 0.002430 20.166774 ( 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 0.003139 -0.028387 23.357189 ( 0.0000, 0.0000, 0.0000) 9 O 3.205914 -0.009248 22.728773 ( 0.0000, 0.0000, 0.0000) 10 O 1.252302 1.550103 21.412077 ( 0.0000, 0.0000, 0.0000) 11 O 5.148840 1.551275 21.414153 ( 0.0000, 0.0000, 0.0000) 12 O 0.017050 -0.023875 25.710930 ( 0.0000, 0.0000, 0.0000) 13 O 4.436714 1.570778 24.684771 ( 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 3.198948 3.110744 20.163563 ( 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 0.008720 2.996675 23.366334 ( 0.0000, 0.0000, 0.0000) 23 O 3.205932 3.106540 22.769260 ( 0.0000, 0.0000, 0.0000) 24 O 1.238660 4.656322 21.436862 ( 0.0000, 0.0000, 0.0000) 25 O 5.160051 4.656297 21.440052 ( 0.0000, 0.0000, 0.0000) 26 O -0.037869 3.048490 25.992309 ( 0.0000, 0.0000, 0.0000) 27 O 4.421051 4.718838 24.721144 ( 0.0000, 0.0000, 0.0000) 28 O 1.994940 4.726927 24.712198 ( 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 3.199271 6.213298 20.173405 ( 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 0.007848 6.280540 23.351712 ( 0.0000, 0.0000, 0.0000) 38 O 3.200502 6.215100 22.556603 ( 0.0000, 0.0000, 0.0000) 39 O 1.241160 7.785494 21.398291 ( 0.0000, 0.0000, 0.0000) 40 O 5.157957 7.784649 21.399309 ( 0.0000, 0.0000, 0.0000) 41 O 0.014239 6.351545 25.953897 ( 0.0000, 0.0000, 0.0000) 42 O 4.417085 7.745216 24.705566 ( 0.0000, 0.0000, 0.0000) 43 O 2.006600 7.743972 24.702438 ( 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 0.001563 0.008862 21.407731 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199334 1.559372 21.475675 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209367 -0.012380 24.911853 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013862 1.525493 24.624947 ( 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 0.001937 3.103917 21.444370 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198574 4.626653 21.455513 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.216014 3.222357 24.906110 ( 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 0.001942 6.227044 21.433577 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199319 7.799687 21.445861 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.013827 7.674483 24.741276 ( 0.0000, 0.0000, 0.0000) 69 O 3.152766 3.032390 26.589972 ( 0.0000, 0.0000, 0.0000) 70 O 3.204624 0.034298 26.602453 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.210602 6.224946 24.537854 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.016171 4.676468 24.723130 ( 0.0000, 0.0000, 1.1000) 73 O 1.983014 1.554042 24.668006 ( 0.0000, 0.0000, 0.0000) 74 H 0.702239 3.028114 26.627626 ( 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 14:37:47 -3.26 +inf -528.871101 3 1 +0.3548 iter: 2 14:38:42 -2.34 -2.08 -540.894991 3 1 +1.1046 iter: 3 14:39:37 -2.56 -1.52 -527.667812 3 1 +0.2109 iter: 4 14:40:33 -3.43 -2.80 -527.658750 3 1 +0.0790 iter: 5 14:41:28 -3.79 -2.92 -527.653372 3 1 -0.1434 iter: 6 14:42:23 -3.98 -3.16 -527.648300 2 1 -0.1719 iter: 7 14:43:19 -4.40 -3.30 -527.648894 2 1 -0.2057 iter: 8 14:44:14 -4.58 -3.47 -527.647073 3 1 -0.1838 iter: 9 14:45:09 -4.75 -3.68 -527.649056 2 1 -0.1530 iter: 10 14:46:05 -4.73 -3.73 -527.651584 2 1 -0.1243 iter: 11 14:47:00 -5.48 -3.66 -527.650689 2 1 -0.1079 iter: 12 14:47:56 -5.70 -3.90 -527.651078 2 1 -0.0965 iter: 13 14:48:51 -5.56 -3.99 -527.652093 2 1 -0.0555 iter: 14 14:49:46 -5.34 -4.07 -527.652891 2 1 -0.0115 iter: 15 14:50:42 -5.64 -4.03 -527.653300 2 1 +0.0100 iter: 16 14:51:37 -5.84 -3.97 -527.653957 2 1 +0.0488 iter: 17 14:52:33 -6.07 -3.89 -527.654057 2 1 +0.0592 iter: 18 14:53:28 -6.52 -3.89 -527.654096 2 1 +0.0633 iter: 19 14:54:23 -6.41 -3.89 -527.653841 2 1 +0.0495 iter: 20 14:55:19 -6.13 -3.81 -527.653573 2 1 +0.0576 iter: 21 14:56:14 -6.31 -4.08 -527.653512 2 1 +0.0556 Converged after 21 iterations. Dipole moment: (-62.762022, -46.223085, -0.221025) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.058499) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010279) 1 O ( 0.000000, 0.000000, -0.024282) 2 O ( 0.000000, 0.000000, 0.026429) 3 O ( 0.000000, 0.000000, 0.026324) 4 O ( 0.000000, 0.000000, -0.012423) 5 O ( 0.000000, 0.000000, -0.015205) 6 O ( 0.000000, 0.000000, 0.002493) 7 O ( 0.000000, 0.000000, 0.002604) 8 O ( 0.000000, 0.000000, 0.046606) 9 O ( 0.000000, 0.000000, 0.008964) 10 O ( 0.000000, 0.000000, -0.001342) 11 O ( 0.000000, 0.000000, -0.001081) 12 O ( 0.000000, 0.000000, 0.012670) 13 O ( 0.000000, 0.000000, 0.011052) 14 O ( 0.000000, 0.000000, 0.020178) 15 O ( 0.000000, 0.000000, -0.022656) 16 O ( 0.000000, 0.000000, 0.027502) 17 O ( 0.000000, 0.000000, 0.027342) 18 O ( 0.000000, 0.000000, -0.018585) 19 O ( 0.000000, 0.000000, -0.007005) 20 O ( 0.000000, 0.000000, 0.001772) 21 O ( 0.000000, 0.000000, 0.001420) 22 O ( 0.000000, 0.000000, 0.062660) 23 O ( 0.000000, 0.000000, -0.006917) 24 O ( 0.000000, 0.000000, 0.002021) 25 O ( 0.000000, 0.000000, 0.002002) 26 O ( 0.000000, 0.000000, 0.059424) 27 O ( 0.000000, 0.000000, 0.026459) 28 O ( 0.000000, 0.000000, 0.027923) 29 O ( 0.000000, 0.000000, 0.018725) 30 O ( 0.000000, 0.000000, -0.023356) 31 O ( 0.000000, 0.000000, 0.023453) 32 O ( 0.000000, 0.000000, 0.023474) 33 O ( 0.000000, 0.000000, -0.008669) 34 O ( 0.000000, 0.000000, -0.004730) 35 O ( 0.000000, 0.000000, 0.000702) 36 O ( 0.000000, 0.000000, 0.000887) 37 O ( 0.000000, 0.000000, 0.052008) 38 O ( 0.000000, 0.000000, 0.038401) 39 O ( 0.000000, 0.000000, 0.003764) 40 O ( 0.000000, 0.000000, 0.001851) 41 O ( 0.000000, 0.000000, -0.178529) 42 O ( 0.000000, 0.000000, 0.018399) 43 O ( 0.000000, 0.000000, 0.019223) 44 O ( 0.000000, 0.000000, -0.169437) 45 O ( 0.000000, 0.000000, -0.172420) 46 O ( 0.000000, 0.000000, -0.159026) 47 Ru ( 0.000000, 0.000000, 0.305842) 48 Ru ( 0.000000, 0.000000, -0.701096) 49 Ru ( 0.000000, 0.000000, 0.074752) 50 Ru ( 0.000000, 0.000000, -0.002488) 51 Ru ( 0.000000, 0.000000, 0.067522) 52 Ru ( 0.000000, 0.000000, -0.174451) 53 Ru ( 0.000000, 0.000000, -0.071924) 54 Ru ( 0.000000, 0.000000, 0.583448) 55 Ru ( 0.000000, 0.000000, 0.419824) 56 Ru ( 0.000000, 0.000000, -0.668104) 57 Ru ( 0.000000, 0.000000, 0.085893) 58 Ru ( 0.000000, 0.000000, -0.060675) 59 Ru ( 0.000000, 0.000000, -0.102914) 60 Ru ( 0.000000, 0.000000, -0.105472) 61 Ru ( 0.000000, 0.000000, -0.020664) 62 Ru ( 0.000000, 0.000000, 0.368830) 63 Ru ( 0.000000, 0.000000, -0.637026) 64 Ru ( 0.000000, 0.000000, 0.096020) 65 Ru ( 0.000000, 0.000000, -0.082231) 66 Ru ( 0.000000, 0.000000, 0.131905) 67 Ru ( 0.000000, 0.000000, -0.081649) 68 Ru ( 0.000000, 0.000000, -0.698148) 69 O ( 0.000000, 0.000000, -0.041087) 70 O ( 0.000000, 0.000000, -0.071256) 71 Ni ( 0.000000, 0.000000, 0.687302) 72 Ni ( 0.000000, 0.000000, 1.215241) 73 O ( 0.000000, 0.000000, 0.012356) 74 H ( 0.000000, 0.000000, 0.000755) Energy contributions relative to reference atoms: (reference = -2896476.037185) Kinetic: +395.633796 Potential: -555.025992 External: +0.000000 XC: -392.216083 Entropy (-ST): -0.326764 Local: +24.118150 -------------------------- Free energy: -527.816895 Extrapolated: -527.653512 Dipole-layer corrected work functions: 5.626344, 6.296914 eV Spin contamination: 5.043280 electrons Fermi level: -5.96163 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.01877 0.25274 -6.08573 0.30762 0 341 -5.98296 0.20169 -6.00249 0.23122 0 342 -5.94275 0.13557 -5.98954 0.21202 0 343 -5.92987 0.11545 -5.96128 0.16608 1 340 -6.07694 0.30313 -6.07589 0.30255 1 341 -6.03055 0.26624 -6.04699 0.28216 1 342 -5.98316 0.20201 -5.91240 0.09067 1 343 -5.89791 0.07283 -5.87160 0.04726 No gap Forces in eV/Ang: 0 O -0.00011 0.00628 -0.29190 1 O -0.00189 -0.01009 0.40173 2 O -0.47934 0.00342 -0.67215 3 O 0.48130 0.00463 -0.67300 4 O 0.00071 0.00444 0.01791 5 O 0.00237 0.05783 0.16993 6 O 0.01391 -0.00006 -0.08045 7 O -0.01359 -0.00132 -0.07590 8 O -0.00050 -0.00085 0.00788 9 O 0.00033 -0.00304 0.00394 10 O 0.00986 -0.00811 0.00243 11 O -0.00518 -0.00456 0.00138 12 O -0.00097 -0.00547 0.01237 13 O 0.00741 -0.01810 -0.00321 14 O 0.00115 -0.01312 -0.33058 15 O 0.00017 -0.00362 0.37689 16 O -0.45406 -0.00558 -0.67109 17 O 0.45368 -0.00678 -0.67075 18 O 0.00006 -0.00083 -0.00424 19 O 0.00121 -0.08214 0.45830 20 O -0.01390 0.00363 -0.07967 21 O 0.01261 0.00479 -0.07826 22 O -0.00042 0.00804 -0.00187 23 O 0.00277 0.00536 0.02108 24 O 0.00398 -0.00690 -0.00252 25 O -0.00009 -0.00859 -0.00045 26 O 0.00788 0.02425 -0.00260 27 O 0.00081 -0.03091 0.01753 28 O -0.01344 -0.03394 0.00794 29 O 0.00083 -0.01742 -0.33990 30 O -0.00181 0.01308 0.40148 31 O -0.47424 0.00326 -0.66145 32 O 0.47419 0.00369 -0.66204 33 O 0.00304 -0.00404 -0.01025 34 O 0.00258 -0.05243 0.49428 35 O -0.04498 -0.00491 -0.05331 36 O 0.04588 -0.00177 -0.04781 37 O 0.00049 -0.01272 0.00772 38 O 0.00027 -0.00951 0.01523 39 O 0.00251 0.00338 0.01126 40 O 0.00507 0.00265 0.01301 41 O 0.00158 0.00138 -0.00900 42 O -0.00332 0.02288 -0.00409 43 O -0.00898 0.02329 -0.00704 44 O 0.00051 0.01656 1.62814 45 O 0.00006 -0.00784 1.60932 46 O -0.00035 -0.01117 1.63849 47 Ru 0.00018 0.00336 1.64277 48 Ru -0.00216 0.00022 -2.52079 49 Ru 0.00608 0.02900 0.36859 50 Ru 0.00008 0.05265 -0.32394 51 Ru -0.00112 -0.00330 0.02679 52 Ru 0.00203 0.02874 0.02209 53 Ru 0.00975 0.02046 0.00154 54 Ru -0.01078 -0.00747 -0.00277 55 Ru -0.00119 -0.01716 1.64382 56 Ru 0.00065 0.02890 -2.50824 57 Ru 0.00249 0.01223 0.37587 58 Ru -0.00230 0.03280 -0.31106 59 Ru 0.00461 -0.01315 0.00865 60 Ru 0.00259 -0.00982 -0.00506 61 Ru 0.00408 -0.03809 0.01117 62 Ru 0.00030 0.01652 1.65404 63 Ru 0.00126 -0.02743 -2.51159 64 Ru 0.00605 -0.04269 0.44672 65 Ru -0.00516 -0.03575 -0.35242 66 Ru -0.00168 0.00795 0.03321 67 Ru 0.00611 -0.02178 0.02901 68 Ru -0.00719 -0.01590 -0.03551 69 O -0.00252 -0.01099 -0.00050 70 O 0.00243 0.00046 -0.00099 71 Ni -0.00282 0.00447 0.00285 72 Ni -0.00017 0.00064 -0.01225 73 O -0.01500 0.00262 -0.00596 74 H 0.00436 -0.00726 -0.00002 Writing to Ni-BC2-OH3-re-re-re-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 4.832 4.831 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 437.011 437.011 1.0% | Hamiltonian: 18.390 0.011 0.0% | Atomic: 1.996 0.016 0.0% | XC Correction: 1.980 1.980 0.0% | Calculate atomic Hamiltonians: 0.234 0.234 0.0% | Communicate: 6.674 6.674 0.0% | Hartree integrate/restrict: 0.195 0.195 0.0% | Initialize Hamiltonian: 0.001 0.001 0.0% | Poisson: 3.818 1.730 0.0% | Communicate bwd 0: 0.370 0.370 0.0% | Communicate bwd 1: 0.373 0.373 0.0% | Communicate fwd 0: 0.307 0.307 0.0% | Communicate fwd 1: 0.417 0.417 0.0% | fft: 0.281 0.281 0.0% | fft2: 0.341 0.341 0.0% | XC 3D grid: 5.440 5.440 0.0% | vbar: 0.021 0.021 0.0% | LCAO initialization: 12.742 0.737 0.0% | LCAO eigensolver: 2.607 0.003 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 1.861 1.861 0.0% | Orbital Layouts: 0.737 0.737 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.006 0.006 0.0% | LCAO to grid: 8.311 8.311 0.0% | Set positions (LCAO WFS): 1.087 0.858 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: 0.109 0.109 0.0% | mktci: 0.117 0.117 0.0% | Redistribute: 0.023 0.023 0.0% | SCF-cycle: 40276.212 1.120 0.0% | Davidson: 39506.680 7860.603 18.5% |------| Apply hamiltonian: 987.633 987.633 2.3% || Subspace diag: 5643.142 0.299 0.0% | calc_h_matrix: 2310.404 1473.395 3.5% || Apply hamiltonian: 837.010 837.010 2.0% || diagonalize: 266.417 266.417 0.6% | rotate_psi: 3066.022 3066.022 7.2% |--| calc. matrices: 16312.912 10500.332 24.7% |---------| Apply hamiltonian: 5812.580 5812.580 13.7% |----| diagonalize: 2556.290 2556.290 6.0% |-| rotate_psi: 6146.101 6146.101 14.5% |-----| Density: 102.965 0.016 0.0% | Atomic density matrices: 12.284 12.284 0.0% | Mix: 6.328 6.328 0.0% | Multipole moments: 0.473 0.473 0.0% | Pseudo density: 83.864 83.849 0.2% | Symmetrize density: 0.015 0.015 0.0% | Hamiltonian: 505.943 0.316 0.0% | Atomic: 54.922 0.466 0.0% | XC Correction: 54.456 54.456 0.1% | Calculate atomic Hamiltonians: 6.444 6.444 0.0% | Communicate: 183.601 183.601 0.4% | Hartree integrate/restrict: 5.378 5.378 0.0% | Poisson: 104.725 47.500 0.1% | Communicate bwd 0: 10.258 10.258 0.0% | Communicate bwd 1: 10.181 10.181 0.0% | Communicate fwd 0: 8.465 8.465 0.0% | Communicate fwd 1: 11.296 11.296 0.0% | fft: 7.685 7.685 0.0% | fft2: 9.340 9.340 0.0% | XC 3D grid: 149.994 149.994 0.4% | vbar: 0.564 0.564 0.0% | Orthonormalize: 159.503 0.019 0.0% | calc_s_matrix: 25.434 25.434 0.1% | inverse-cholesky: 78.722 78.722 0.2% | projections: 0.003 0.003 0.0% | rotate_psi_s: 55.325 55.325 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 1754.538 1754.538 4.1% |-| ------------------------------------------------------------------- Total: 42503.748 100.0% Memory usage: 728.69 MiB Date: Thu Oct 20 14:56:33 2022