___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node429.cluster Date: Tue Sep 13 02:01:21 2022 Arch: x86_64 Pid: 10232 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 80 Input parameters: convergence: {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: -2900561.995552 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: 83.26 MiB Calculator: 236.39 MiB Density: 6.69 MiB Arrays: 2.10 MiB Localized functions: 4.00 MiB Mixer: 0.59 MiB Hamiltonian: 1.83 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 227.88 MiB Arrays psit_nG: 149.06 MiB Eigensolver: 77.72 MiB Projections: 0.54 MiB Projectors: 0.56 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 77 Number of atomic orbitals: 519 Number of bands in calculation: 424 Bands to converge: occupied states only Number of valence electrons: 697 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 424 bands from LCAO basis set O H O ONi O O O O Ru Ni O O O O RuO 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 3.194695 -0.003765 20.164661 ( 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 0.011273 0.030140 23.335198 ( 0.0000, 0.0000, 0.0000) 9 O 3.187486 0.017590 22.700603 ( 0.0000, 0.0000, 0.0000) 10 O 1.238877 1.552457 21.399705 ( 0.0000, 0.0000, 0.0000) 11 O 5.135531 1.552112 21.405292 ( 0.0000, 0.0000, 0.0000) 12 O 0.012842 0.066200 25.785010 ( 0.0000, 0.0000, 0.0000) 13 O 4.436041 1.546951 24.634943 ( 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 3.194524 3.110808 20.165288 ( 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 0.011589 3.073057 23.335043 ( 0.0000, 0.0000, 0.0000) 23 O 3.188115 3.087850 22.698963 ( 0.0000, 0.0000, 0.0000) 24 O 1.238700 4.658093 21.409087 ( 0.0000, 0.0000, 0.0000) 25 O 5.137148 4.658708 21.413619 ( 0.0000, 0.0000, 0.0000) 26 O 0.005483 3.027069 25.784674 ( 0.0000, 0.0000, 0.0000) 27 O 4.440036 4.614372 24.589401 ( 0.0000, 0.0000, 0.0000) 28 O 1.982771 4.639374 24.629546 ( 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 3.188820 6.216823 20.177348 ( 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 0.018548 6.214022 23.336778 ( 0.0000, 0.0000, 0.0000) 38 O 3.207213 6.215670 22.669010 ( 0.0000, 0.0000, 0.0000) 39 O 1.238517 7.773384 21.409417 ( 0.0000, 0.0000, 0.0000) 40 O 5.137144 7.772147 21.414468 ( 0.0000, 0.0000, 0.0000) 41 O -0.122215 6.209706 25.798347 ( 0.0000, 0.0000, 0.0000) 42 O 4.441483 7.815598 24.591488 ( 0.0000, 0.0000, 0.0000) 43 O 1.982756 7.789549 24.623246 ( 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 -0.010394 -0.013691 21.423158 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183207 1.553363 21.448698 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.216357 -0.025827 24.873461 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015622 1.548766 24.677540 ( 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 -0.010177 3.118277 21.423110 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.182915 4.646294 21.439546 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.215147 3.129699 24.875509 ( 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 -0.011082 6.215727 21.471104 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.182246 7.786725 21.440021 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.225549 6.216021 24.667755 ( 0.0000, 0.0000, 0.0000) 69 O 3.199262 6.211849 26.573634 ( 0.0000, 0.0000, 0.0000) 70 O 3.232145 3.054794 26.563916 ( 0.0000, 0.0000, 0.0000) 71 O 3.221866 0.039363 26.562689 ( 0.0000, 0.0000, 0.0000) 72 O 1.982750 1.553191 24.663632 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010096 7.815770 24.578194 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.009768 4.609506 24.578891 ( 0.0000, 0.0000, 1.1000) 75 O 2.200574 6.181655 27.369217 ( 0.0000, 0.0000, 0.0000) 76 H 0.627231 6.208512 26.447180 ( 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 02:02:47 +0.75 +inf -672.286582 3 1 +0.2203 iter: 2 02:03:51 -0.25 -0.99 -681.723333 37 1 +0.0432 iter: 3 02:04:57 -0.64 -0.98 -671.513719 4 1 +0.1160 iter: 4 02:06:02 -0.73 -1.00 -600.949171 37 1 +0.0793 iter: 5 02:07:07 -0.58 -1.13 -597.873190 4 1 +0.0330 iter: 6 02:08:13 -0.91 -1.13 -622.488599 5 1 +0.1928 iter: 7 02:09:18 -0.90 -1.12 -551.034269 37 1 +0.1037 iter: 8 02:10:24 -1.20 -1.32 -546.057062 36 1 +0.0347 iter: 9 02:11:30 -1.31 -1.38 -540.998906 4 1 +0.0293 iter: 10 02:12:35 -1.94 -1.45 -540.117785 4 1 +0.0148 iter: 11 02:13:41 -2.09 -1.47 -539.785366 4 1 +0.0260 iter: 12 02:14:46 -2.24 -1.48 -539.361492 3 1 +0.0105 iter: 13 02:15:52 -2.05 -1.50 -537.405694 5 1 +0.0151 iter: 14 02:16:58 -2.85 -1.57 -537.296612 3 1 +0.0153 iter: 15 02:18:03 -2.76 -1.58 -537.958691 3 1 +0.0022 iter: 16 02:19:09 -2.92 -1.58 -537.853129 3 1 +0.0229 iter: 17 02:20:14 -2.79 -1.58 -537.252170 3 1 -0.0019 iter: 18 02:21:20 -2.36 -1.66 -537.109108 4 1 +0.0055 iter: 19 02:22:26 -2.23 -1.82 -537.066951 4 1 +0.0101 iter: 20 02:23:31 -2.37 -1.98 -537.255552 4 1 +0.0282 iter: 21 02:24:37 -2.58 -2.12 -537.938297 4 1 -0.0042 iter: 22 02:25:42 -3.13 -2.03 -537.067811 3 1 +0.0068 iter: 23 02:26:48 -3.26 -2.30 -537.032302 3 1 +0.0129 iter: 24 02:27:53 -3.60 -2.37 -537.086201 3 1 +0.0028 iter: 25 02:28:59 -3.99 -2.34 -537.012042 3 1 +0.0138 iter: 26 02:30:04 -4.04 -2.42 -537.010971 3 1 +0.0065 iter: 27 02:31:09 -3.96 -2.43 -536.995414 3 1 +0.0065 iter: 28 02:32:15 -3.73 -2.45 -536.976119 3 1 +0.0064 iter: 29 02:33:20 -3.56 -2.49 -537.245514 3 1 +0.0136 iter: 30 02:34:26 -3.66 -2.25 -536.934342 3 1 +0.0077 iter: 31 02:35:31 -3.81 -2.57 -536.916700 3 1 +0.0086 iter: 32 02:36:37 -3.81 -2.61 -536.900841 3 1 +0.0088 iter: 33 02:37:42 -3.71 -2.65 -536.899319 3 1 +0.0129 iter: 34 02:38:48 -4.33 -2.62 -536.891093 3 1 +0.0083 iter: 35 02:39:54 -4.31 -2.67 -536.881158 3 1 +0.0100 iter: 36 02:40:59 -4.06 -2.71 -536.876424 3 1 +0.0071 iter: 37 02:42:04 -4.13 -2.73 -536.877553 3 1 +0.0078 iter: 38 02:43:10 -4.57 -2.71 -536.885234 2 1 +0.0066 iter: 39 02:44:16 -4.60 -2.70 -536.871845 3 1 +0.0088 iter: 40 02:45:21 -4.18 -2.77 -536.872378 3 1 +0.0093 iter: 41 02:46:27 -4.67 -2.79 -536.872953 2 1 +0.0113 iter: 42 02:47:32 -4.40 -2.80 -536.920162 3 1 +0.0041 iter: 43 02:48:37 -4.11 -2.64 -536.872537 3 1 +0.0074 iter: 44 02:49:43 -4.13 -2.94 -536.871733 3 1 +0.0075 iter: 45 02:50:49 -4.64 -3.07 -536.869468 3 1 +0.0103 iter: 46 02:51:54 -4.66 -3.15 -536.868824 3 1 +0.0048 iter: 47 02:52:59 -4.68 -3.27 -536.868244 3 1 +0.0002 iter: 48 02:54:05 -5.38 -3.35 -536.868540 2 1 -0.0005 iter: 49 02:55:11 -5.19 -3.28 -536.868638 3 1 -0.0000 iter: 50 02:56:16 -5.20 -3.37 -536.867666 2 1 +0.0004 iter: 51 02:57:22 -5.25 -3.45 -536.867216 3 1 -0.0001 iter: 52 02:58:27 -5.35 -3.49 -536.866996 3 1 -0.0007 iter: 53 02:59:33 -6.07 -3.43 -536.866939 2 1 -0.0002 iter: 54 03:00:38 -6.09 -3.53 -536.866635 3 1 -0.0006 iter: 55 03:01:44 -5.64 -3.58 -536.866480 3 1 -0.0024 iter: 56 03:02:49 -5.73 -3.62 -536.866428 3 1 -0.0030 iter: 57 03:03:55 -6.53 -3.62 -536.867016 2 1 -0.0015 iter: 58 03:05:00 -5.96 -3.55 -536.866545 3 1 -0.0008 iter: 59 03:06:05 -5.94 -3.71 -536.866589 3 1 -0.0007 iter: 60 03:07:11 -6.06 -3.75 -536.866600 3 1 -0.0009 iter: 61 03:08:16 -6.78 -3.78 -536.866820 2 1 -0.0012 iter: 62 03:09:21 -6.52 -3.75 -536.866740 3 1 -0.0023 iter: 63 03:10:27 -6.29 -3.84 -536.866847 3 1 -0.0017 iter: 64 03:11:32 -6.43 -3.90 -536.866887 2 1 -0.0026 iter: 65 03:12:38 -6.94 -3.93 -536.867088 2 1 -0.0014 iter: 66 03:13:43 -6.90 -3.88 -536.866962 2 1 -0.0022 iter: 67 03:14:49 -6.68 -3.98 -536.866972 2 1 -0.0003 iter: 68 03:15:54 -6.59 -3.99 -536.866936 2 1 -0.0013 iter: 69 03:16:59 -6.82 -3.96 -536.867279 2 1 +0.0007 iter: 70 03:18:05 -6.43 -3.86 -536.866911 3 1 -0.0000 iter: 71 03:19:10 -6.41 -3.98 -536.866881 2 1 +0.0022 iter: 72 03:20:16 -6.33 -3.99 -536.866810 3 1 +0.0019 iter: 73 03:21:21 -6.24 -4.02 -536.867849 2 1 +0.0031 Converged after 73 iterations. Dipole moment: (-55.792205, -57.488643, -0.355419) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.002301) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000002) 1 O ( 0.000000, 0.000000, 0.000030) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000011) 5 O ( 0.000000, 0.000000, -0.000008) 6 O ( 0.000000, 0.000000, 0.000007) 7 O ( 0.000000, 0.000000, 0.000007) 8 O ( 0.000000, 0.000000, 0.000034) 9 O ( 0.000000, 0.000000, 0.000012) 10 O ( 0.000000, 0.000000, 0.000009) 11 O ( 0.000000, 0.000000, 0.000013) 12 O ( 0.000000, 0.000000, -0.000180) 13 O ( 0.000000, 0.000000, 0.000008) 14 O ( 0.000000, 0.000000, 0.000003) 15 O ( 0.000000, 0.000000, 0.000030) 16 O ( 0.000000, 0.000000, -0.000008) 17 O ( 0.000000, 0.000000, -0.000008) 18 O ( 0.000000, 0.000000, -0.000011) 19 O ( 0.000000, 0.000000, -0.000008) 20 O ( 0.000000, 0.000000, 0.000009) 21 O ( 0.000000, 0.000000, 0.000009) 22 O ( 0.000000, 0.000000, 0.000032) 23 O ( 0.000000, 0.000000, 0.000013) 24 O ( 0.000000, 0.000000, 0.000016) 25 O ( 0.000000, 0.000000, 0.000014) 26 O ( 0.000000, 0.000000, -0.000188) 27 O ( 0.000000, 0.000000, 0.000010) 28 O ( 0.000000, 0.000000, 0.000010) 29 O ( 0.000000, 0.000000, -0.000004) 30 O ( 0.000000, 0.000000, 0.000039) 31 O ( 0.000000, 0.000000, -0.000008) 32 O ( 0.000000, 0.000000, -0.000008) 33 O ( 0.000000, 0.000000, -0.000010) 34 O ( 0.000000, 0.000000, -0.000021) 35 O ( 0.000000, 0.000000, 0.000009) 36 O ( 0.000000, 0.000000, 0.000009) 37 O ( 0.000000, 0.000000, 0.000120) 38 O ( 0.000000, 0.000000, 0.000020) 39 O ( 0.000000, 0.000000, 0.000015) 40 O ( 0.000000, 0.000000, 0.000014) 41 O ( 0.000000, 0.000000, 0.000041) 42 O ( 0.000000, 0.000000, 0.000011) 43 O ( 0.000000, 0.000000, 0.000005) 44 O ( 0.000000, 0.000000, 0.000123) 45 O ( 0.000000, 0.000000, 0.000122) 46 O ( 0.000000, 0.000000, 0.000053) 47 Ru ( 0.000000, 0.000000, -0.000015) 48 Ru ( 0.000000, 0.000000, 0.000666) 49 Ru ( 0.000000, 0.000000, 0.000126) 50 Ru ( 0.000000, 0.000000, -0.000106) 51 Ru ( 0.000000, 0.000000, 0.000337) 52 Ru ( 0.000000, 0.000000, -0.000602) 53 Ru ( 0.000000, 0.000000, -0.000115) 54 Ru ( 0.000000, 0.000000, -0.000737) 55 Ru ( 0.000000, 0.000000, -0.000011) 56 Ru ( 0.000000, 0.000000, 0.000262) 57 Ru ( 0.000000, 0.000000, 0.000126) 58 Ru ( 0.000000, 0.000000, -0.000122) 59 Ru ( 0.000000, 0.000000, 0.000319) 60 Ru ( 0.000000, 0.000000, 0.000085) 61 Ru ( 0.000000, 0.000000, -0.000118) 62 Ru ( 0.000000, 0.000000, -0.000148) 63 Ru ( 0.000000, 0.000000, 0.000271) 64 Ru ( 0.000000, 0.000000, 0.000090) 65 Ru ( 0.000000, 0.000000, -0.000126) 66 Ru ( 0.000000, 0.000000, 0.000412) 67 Ru ( 0.000000, 0.000000, 0.000069) 68 Ru ( 0.000000, 0.000000, -0.000127) 69 O ( 0.000000, 0.000000, 0.000257) 70 O ( 0.000000, 0.000000, -0.000118) 71 O ( 0.000000, 0.000000, -0.000116) 72 O ( 0.000000, 0.000000, 0.000007) 73 Ni ( 0.000000, 0.000000, 0.000282) 74 Ni ( 0.000000, 0.000000, 0.000324) 75 O ( 0.000000, 0.000000, 0.000394) 76 H ( 0.000000, 0.000000, 0.000001) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +404.639852 Potential: -567.213935 External: +0.000000 XC: -399.390246 Entropy (-ST): -0.433788 Local: +25.313374 -------------------------- Free energy: -537.084743 Extrapolated: -536.867849 Dipole-layer corrected work functions: 5.701522, 6.779834 eV Spin contamination: 0.003579 electrons Fermi level: -6.24068 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.31360 0.27043 -6.31355 0.27038 0 347 -6.30420 0.26027 -6.30393 0.25997 0 348 -6.28406 0.23476 -6.28392 0.23456 0 349 -6.22108 0.13441 -6.22089 0.13411 1 346 -6.31715 0.27397 -6.31691 0.27374 1 347 -6.29077 0.24381 -6.29055 0.24352 1 348 -6.23019 0.14925 -6.23015 0.14918 1 349 -6.20070 0.10337 -6.20054 0.10314 No gap Forces in eV/Ang: 0 O -0.00276 0.04822 -0.34795 1 O -0.01115 -0.01185 0.48962 2 O -0.44397 0.00005 -0.69777 3 O 0.44748 -0.00029 -0.69768 4 O -0.00729 0.00221 -0.00290 5 O -0.02794 0.12945 0.31847 6 O 0.02141 -0.00050 -0.03755 7 O -0.02390 -0.00006 -0.03511 8 O -0.00050 -0.01516 -0.01632 9 O -0.00758 -0.00893 0.01159 10 O -0.00852 -0.00438 0.02619 11 O -0.01056 -0.00640 0.01110 12 O -0.00256 0.01584 0.01011 13 O -0.00698 -0.00312 -0.01879 14 O -0.00334 -0.05064 -0.34759 15 O -0.01087 0.01204 0.49000 16 O -0.45334 -0.00651 -0.69988 17 O 0.46058 -0.00071 -0.70158 18 O -0.00751 -0.00225 -0.00995 19 O -0.02855 -0.13993 0.31955 20 O -0.00762 0.00066 -0.03899 21 O -0.00344 -0.01072 -0.05987 22 O -0.00577 0.01546 0.00809 23 O -0.00988 0.00549 0.02356 24 O 0.00510 -0.01950 0.00441 25 O -0.01133 -0.00020 0.00877 26 O -0.01357 -0.02622 0.00661 27 O 0.01078 0.01522 -0.01337 28 O -0.02247 -0.00275 0.00267 29 O -0.00544 0.00002 -0.33907 30 O 0.02146 -0.00027 0.51061 31 O -0.45373 0.00619 -0.70019 32 O 0.46003 0.00105 -0.70166 33 O 0.00380 -0.00321 -0.01130 34 O -0.03138 -0.00387 0.59818 35 O -0.00691 -0.00154 -0.04025 36 O -0.00425 0.00893 -0.06124 37 O 0.01820 -0.00074 -0.01519 38 O -0.00661 -0.00181 -0.00402 39 O 0.00682 0.01229 0.00215 40 O -0.01289 -0.01023 0.00416 41 O 0.01971 -0.00839 -0.04417 42 O 0.00753 -0.02813 -0.01497 43 O -0.02668 -0.00401 0.01351 44 O -0.00564 0.00254 1.38331 45 O -0.00643 -0.00199 1.38187 46 O 0.02925 0.00041 1.36563 47 Ru -0.00032 0.01283 1.69743 48 Ru 0.02435 0.00142 -2.31278 49 Ru 0.03411 -0.04638 0.31600 50 Ru 0.02791 0.00149 -0.40189 51 Ru -0.00615 0.02509 0.02767 52 Ru -0.02385 -0.01230 0.02143 53 Ru -0.03472 0.01062 0.03608 54 Ru 0.01916 0.00621 0.04881 55 Ru -0.00043 -0.01319 1.69695 56 Ru -0.03367 0.02081 -2.26393 57 Ru 0.03235 0.04159 0.31584 58 Ru 0.02446 0.17340 -0.34139 59 Ru -0.00584 -0.01652 0.02819 60 Ru 0.00385 -0.01447 0.02239 61 Ru -0.02085 -0.01685 0.01556 62 Ru -0.00331 0.00028 1.70663 63 Ru -0.03290 -0.02237 -2.26578 64 Ru -0.04030 -0.00006 0.38651 65 Ru 0.02438 -0.17209 -0.34167 66 Ru -0.01314 -0.00455 0.03763 67 Ru 0.00287 0.01855 0.01894 68 Ru 0.02788 -0.00126 -0.05015 69 O -0.04452 -0.00032 0.10015 70 O 0.02346 -0.02826 -0.01880 71 O 0.00745 -0.00645 -0.01128 72 O -0.01440 -0.00626 -0.01670 73 Ni -0.00650 -0.04441 0.01513 74 Ni -0.00969 0.01970 0.01352 75 O 0.09613 0.02123 -0.02435 76 H 0.00033 -0.01021 -0.02020 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O ONi O O O O Ru Ni O O O O RuO 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 3.194591 -0.003734 20.164620 ( 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 0.011266 0.029923 23.334965 ( 0.0000, 0.0000, 0.0000) 9 O 3.187378 0.017463 22.700768 ( 0.0000, 0.0000, 0.0000) 10 O 1.238755 1.552394 21.400079 ( 0.0000, 0.0000, 0.0000) 11 O 5.135380 1.552021 21.405451 ( 0.0000, 0.0000, 0.0000) 12 O 0.012806 0.066426 25.785155 ( 0.0000, 0.0000, 0.0000) 13 O 4.435941 1.546906 24.634674 ( 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 3.194416 3.110776 20.165146 ( 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 0.011507 3.073278 23.335159 ( 0.0000, 0.0000, 0.0000) 23 O 3.187974 3.087928 22.699300 ( 0.0000, 0.0000, 0.0000) 24 O 1.238773 4.657814 21.409150 ( 0.0000, 0.0000, 0.0000) 25 O 5.136987 4.658705 21.413745 ( 0.0000, 0.0000, 0.0000) 26 O 0.005289 3.026694 25.784768 ( 0.0000, 0.0000, 0.0000) 27 O 4.440190 4.614590 24.589210 ( 0.0000, 0.0000, 0.0000) 28 O 1.982450 4.639335 24.629584 ( 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 3.188874 6.216777 20.177187 ( 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 0.018808 6.214011 23.336561 ( 0.0000, 0.0000, 0.0000) 38 O 3.207119 6.215644 22.668952 ( 0.0000, 0.0000, 0.0000) 39 O 1.238614 7.773560 21.409447 ( 0.0000, 0.0000, 0.0000) 40 O 5.136960 7.772001 21.414527 ( 0.0000, 0.0000, 0.0000) 41 O -0.121934 6.209586 25.797716 ( 0.0000, 0.0000, 0.0000) 42 O 4.441590 7.815196 24.591274 ( 0.0000, 0.0000, 0.0000) 43 O 1.982375 7.789492 24.623439 ( 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 -0.010482 -0.013333 21.423553 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.182866 1.553188 21.449004 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.215861 -0.025675 24.873977 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015896 1.548855 24.678237 ( 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 -0.010260 3.118041 21.423513 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.182970 4.646087 21.439866 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214849 3.129458 24.875732 ( 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 -0.011270 6.215662 21.471642 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.182287 7.786990 21.440292 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.225947 6.216003 24.667038 ( 0.0000, 0.0000, 0.0000) 69 O 3.198626 6.211845 26.575064 ( 0.0000, 0.0000, 0.0000) 70 O 3.232480 3.054390 26.563647 ( 0.0000, 0.0000, 0.0000) 71 O 3.221972 0.039271 26.562528 ( 0.0000, 0.0000, 0.0000) 72 O 1.982544 1.553101 24.663393 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010003 7.815136 24.578410 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.009630 4.609787 24.579084 ( 0.0000, 0.0000, 1.1000) 75 O 2.201947 6.181958 27.368869 ( 0.0000, 0.0000, 0.0000) 76 H 0.627236 6.208366 26.446892 ( 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 03:23:46 -2.06 +inf -584.782488 4 1 +0.0013 iter: 2 03:24:51 -0.70 -1.34 -872.427503 35 1 +0.0004 iter: 3 03:25:57 -1.29 -0.94 -552.085409 35 1 +0.0010 iter: 4 03:27:03 -1.56 -1.54 -537.434283 35 1 +0.0006 iter: 5 03:28:08 -1.79 -2.31 -537.470036 3 1 +0.0004 iter: 6 03:29:13 -2.44 -2.21 -536.986306 2 1 +0.0005 iter: 7 03:30:20 -2.68 -2.55 -536.962427 2 1 +0.0007 iter: 8 03:31:25 -3.01 -2.60 -536.893625 3 1 +0.0007 iter: 9 03:32:31 -3.30 -2.92 -536.878867 3 1 +0.0010 iter: 10 03:33:36 -3.53 -3.09 -536.874036 2 1 +0.0007 iter: 11 03:34:42 -3.78 -3.17 -536.871105 2 1 +0.0003 iter: 12 03:35:48 -4.06 -3.27 -536.873295 3 1 -0.0000 iter: 13 03:36:54 -4.46 -3.20 -536.870324 2 1 -0.0001 iter: 14 03:37:59 -4.64 -3.30 -536.872551 2 1 -0.0001 iter: 15 03:39:05 -5.00 -3.24 -536.872429 3 1 -0.0001 iter: 16 03:40:11 -5.18 -3.24 -536.868922 3 1 -0.0001 iter: 17 03:41:16 -5.27 -3.52 -536.868764 3 1 -0.0001 iter: 18 03:42:21 -5.48 -3.56 -536.868289 3 1 -0.0000 iter: 19 03:43:27 -6.03 -3.65 -536.868310 2 1 +0.0000 iter: 20 03:44:33 -5.78 -3.65 -536.867555 3 1 +0.0001 iter: 21 03:45:38 -5.69 -3.72 -536.867091 3 1 +0.0001 iter: 22 03:46:44 -5.83 -3.90 -536.866858 3 1 +0.0001 iter: 23 03:47:49 -6.05 -4.01 -536.867010 3 1 +0.0001 Converged after 23 iterations. Dipole moment: (-55.794241, -57.502726, -0.350391) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000076) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000002) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, -0.000002) 5 O ( 0.000000, 0.000000, -0.000001) 6 O ( 0.000000, 0.000000, 0.000001) 7 O ( 0.000000, 0.000000, 0.000001) 8 O ( 0.000000, 0.000000, 0.000002) 9 O ( 0.000000, 0.000000, -0.000002) 10 O ( 0.000000, 0.000000, 0.000002) 11 O ( 0.000000, 0.000000, 0.000002) 12 O ( 0.000000, 0.000000, -0.000018) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000002) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000002) 19 O ( 0.000000, 0.000000, -0.000001) 20 O ( 0.000000, 0.000000, 0.000001) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, 0.000002) 23 O ( 0.000000, 0.000000, -0.000002) 24 O ( 0.000000, 0.000000, 0.000003) 25 O ( 0.000000, 0.000000, 0.000003) 26 O ( 0.000000, 0.000000, -0.000018) 27 O ( 0.000000, 0.000000, -0.000002) 28 O ( 0.000000, 0.000000, -0.000002) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000003) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000001) 34 O ( 0.000000, 0.000000, -0.000003) 35 O ( 0.000000, 0.000000, 0.000001) 36 O ( 0.000000, 0.000000, 0.000001) 37 O ( 0.000000, 0.000000, 0.000010) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, 0.000002) 40 O ( 0.000000, 0.000000, 0.000003) 41 O ( 0.000000, 0.000000, -0.000006) 42 O ( 0.000000, 0.000000, -0.000002) 43 O ( 0.000000, 0.000000, -0.000003) 44 O ( 0.000000, 0.000000, 0.000008) 45 O ( 0.000000, 0.000000, 0.000007) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, 0.000008) 48 Ru ( 0.000000, 0.000000, 0.000045) 49 Ru ( 0.000000, 0.000000, 0.000019) 50 Ru ( 0.000000, 0.000000, -0.000019) 51 Ru ( 0.000000, 0.000000, 0.000076) 52 Ru ( 0.000000, 0.000000, -0.000104) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, -0.000064) 55 Ru ( 0.000000, 0.000000, 0.000009) 56 Ru ( 0.000000, 0.000000, 0.000008) 57 Ru ( 0.000000, 0.000000, 0.000018) 58 Ru ( 0.000000, 0.000000, -0.000015) 59 Ru ( 0.000000, 0.000000, 0.000073) 60 Ru ( 0.000000, 0.000000, 0.000005) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, -0.000000) 63 Ru ( 0.000000, 0.000000, 0.000010) 64 Ru ( 0.000000, 0.000000, 0.000009) 65 Ru ( 0.000000, 0.000000, -0.000016) 66 Ru ( 0.000000, 0.000000, 0.000056) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 Ru ( 0.000000, 0.000000, -0.000053) 69 O ( 0.000000, 0.000000, 0.000030) 70 O ( 0.000000, 0.000000, -0.000004) 71 O ( 0.000000, 0.000000, -0.000004) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, -0.000043) 74 Ni ( 0.000000, 0.000000, -0.000038) 75 O ( 0.000000, 0.000000, 0.000047) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +405.628068 Potential: -568.035170 External: +0.000000 XC: -399.498236 Entropy (-ST): -0.435016 Local: +25.255836 -------------------------- Free energy: -537.084518 Extrapolated: -536.867010 Dipole-layer corrected work functions: 5.704869, 6.767926 eV Spin contamination: 0.000495 electrons Fermi level: -6.23640 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.31043 0.27156 -6.31043 0.27156 0 347 -6.29890 0.25910 -6.29889 0.25909 0 348 -6.28101 0.23646 -6.28100 0.23644 0 349 -6.21956 0.13887 -6.21955 0.13884 1 346 -6.31160 0.27272 -6.31159 0.27271 1 347 -6.28633 0.24359 -6.28631 0.24357 1 348 -6.22379 0.14577 -6.22379 0.14576 1 349 -6.19590 0.10263 -6.19589 0.10262 No gap Forces in eV/Ang: 0 O -0.00294 0.04865 -0.35397 1 O -0.01111 -0.01192 0.46824 2 O -0.45492 0.00005 -0.66879 3 O 0.45855 -0.00027 -0.66868 4 O -0.00658 0.00262 0.01736 5 O -0.02804 0.12951 0.30545 6 O 0.01415 -0.00056 -0.03858 7 O -0.01666 -0.00012 -0.03632 8 O -0.00018 0.00227 -0.00410 9 O -0.00817 -0.00690 0.00032 10 O -0.02303 -0.00251 0.03497 11 O 0.00177 -0.00466 0.02038 12 O -0.00284 0.00852 0.00441 13 O -0.01601 -0.00530 -0.00367 14 O -0.00354 -0.05097 -0.35364 15 O -0.01085 0.01218 0.46833 16 O -0.46424 -0.00647 -0.67121 17 O 0.47151 -0.00078 -0.67287 18 O -0.00644 -0.00404 0.01449 19 O -0.02865 -0.13978 0.30716 20 O -0.01518 0.00075 -0.04110 21 O 0.00403 -0.01065 -0.06233 22 O -0.00599 -0.00188 0.01027 23 O -0.01034 0.00069 0.00942 24 O -0.01214 -0.01710 0.01038 25 O 0.00702 -0.00259 0.01367 26 O -0.01237 -0.01659 0.00541 27 O -0.00402 0.00929 -0.00423 28 O -0.00588 -0.00422 0.00846 29 O -0.00522 -0.00007 -0.34390 30 O 0.02112 -0.00030 0.48712 31 O -0.46462 0.00613 -0.67151 32 O 0.47095 0.00111 -0.67295 33 O 0.00134 -0.00261 0.01024 34 O -0.03170 -0.00432 0.58319 35 O -0.01457 -0.00158 -0.04206 36 O 0.00331 0.00890 -0.06337 37 O 0.02079 -0.00314 -0.00763 38 O -0.00190 -0.00091 -0.01716 39 O -0.01237 0.01159 0.00786 40 O 0.00641 -0.00673 0.00883 41 O 0.02369 -0.00890 -0.00635 42 O -0.00801 -0.02011 -0.00611 43 O -0.00962 -0.00083 0.01850 44 O -0.00597 0.00242 1.40980 45 O -0.00680 -0.00190 1.40846 46 O 0.03000 0.00045 1.39298 47 Ru -0.00032 0.01285 1.75324 48 Ru 0.02418 0.00142 -2.31119 49 Ru 0.03400 -0.04603 0.30639 50 Ru 0.02786 0.00127 -0.41693 51 Ru -0.00876 0.00930 0.02462 52 Ru -0.01561 -0.00515 0.01405 53 Ru -0.02058 -0.00073 -0.00864 54 Ru 0.00375 -0.00355 -0.00820 55 Ru -0.00046 -0.01318 1.75273 56 Ru -0.03334 0.02083 -2.26242 57 Ru 0.03223 0.04122 0.30630 58 Ru 0.02498 0.17526 -0.35335 59 Ru -0.00841 -0.00960 0.02765 60 Ru -0.00210 -0.01160 0.00659 61 Ru -0.01146 -0.00512 -0.01977 62 Ru -0.00329 0.00027 1.76291 63 Ru -0.03258 -0.02241 -2.26435 64 Ru -0.03949 -0.00015 0.37908 65 Ru 0.02487 -0.17377 -0.35358 66 Ru -0.00681 -0.00262 0.01164 67 Ru -0.00242 0.00953 0.00434 68 Ru 0.01184 -0.00245 -0.02188 69 O 0.04663 0.00377 -0.02055 70 O 0.02300 -0.03700 0.00967 71 O 0.00800 0.00237 0.02529 72 O -0.00090 -0.00618 0.00170 73 Ni -0.00703 -0.03068 0.01054 74 Ni -0.00848 0.01184 0.01058 75 O -0.03122 0.01478 0.05324 76 H -0.00868 -0.01017 -0.02325 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O ONi O O O O Ru Ni O O O O RuO 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 3.194428 -0.003674 20.164881 ( 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 0.011259 0.029844 23.334774 ( 0.0000, 0.0000, 0.0000) 9 O 3.187187 0.017282 22.700862 ( 0.0000, 0.0000, 0.0000) 10 O 1.238315 1.552320 21.400850 ( 0.0000, 0.0000, 0.0000) 11 O 5.135328 1.551896 21.405868 ( 0.0000, 0.0000, 0.0000) 12 O 0.012740 0.066686 25.785304 ( 0.0000, 0.0000, 0.0000) 13 O 4.435626 1.546796 24.634471 ( 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 3.194254 3.110693 20.165306 ( 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 0.011365 3.073365 23.335388 ( 0.0000, 0.0000, 0.0000) 23 O 3.187730 3.087981 22.699633 ( 0.0000, 0.0000, 0.0000) 24 O 1.238614 4.657386 21.409353 ( 0.0000, 0.0000, 0.0000) 25 O 5.137015 4.658661 21.414035 ( 0.0000, 0.0000, 0.0000) 26 O 0.004984 3.026223 25.784907 ( 0.0000, 0.0000, 0.0000) 27 O 4.440206 4.614858 24.589039 ( 0.0000, 0.0000, 0.0000) 28 O 1.982183 4.639245 24.629743 ( 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 3.188925 6.216710 20.177267 ( 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 0.019286 6.213954 23.336321 ( 0.0000, 0.0000, 0.0000) 38 O 3.207037 6.215615 22.668642 ( 0.0000, 0.0000, 0.0000) 39 O 1.238465 7.773843 21.409592 ( 0.0000, 0.0000, 0.0000) 40 O 5.136966 7.771813 21.414703 ( 0.0000, 0.0000, 0.0000) 41 O -0.121397 6.209377 25.797274 ( 0.0000, 0.0000, 0.0000) 42 O 4.441517 7.814654 24.591060 ( 0.0000, 0.0000, 0.0000) 43 O 1.982014 7.789448 24.623844 ( 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 -0.010671 -0.012989 21.424166 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.182429 1.553010 21.449397 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.215260 -0.025606 24.874112 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.016104 1.548845 24.678477 ( 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 -0.010442 3.117758 21.424179 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.182966 4.645788 21.440145 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214503 3.129246 24.875528 ( 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 -0.011482 6.215585 21.472120 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.182270 7.787287 21.440507 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.226354 6.215953 24.666298 ( 0.0000, 0.0000, 0.0000) 69 O 3.199045 6.211904 26.575495 ( 0.0000, 0.0000, 0.0000) 70 O 3.233034 3.053571 26.563661 ( 0.0000, 0.0000, 0.0000) 71 O 3.222160 0.039260 26.562854 ( 0.0000, 0.0000, 0.0000) 72 O 1.982419 1.552953 24.663293 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.009839 7.814296 24.578698 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.009417 4.610131 24.579360 ( 0.0000, 0.0000, 1.1000) 75 O 2.202173 6.182362 27.369551 ( 0.0000, 0.0000, 0.0000) 76 H 0.627097 6.208122 26.446359 ( 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 03:50:13 -2.77 +inf -546.614487 3 1 +0.0001 iter: 2 03:51:19 -1.20 -1.58 -691.176838 34 1 +0.0001 iter: 3 03:52:25 -1.61 -1.10 -541.316897 36 1 +0.0001 iter: 4 03:53:30 -2.04 -1.82 -537.604028 4 1 +0.0000 iter: 5 03:54:35 -2.15 -2.25 -537.142419 3 1 -0.0000 iter: 6 03:55:41 -3.07 -2.38 -536.913931 3 1 +0.0000 iter: 7 03:56:46 -3.47 -2.79 -536.904943 3 1 +0.0000 iter: 8 03:57:52 -3.75 -2.82 -536.884868 3 1 +0.0000 iter: 9 03:58:57 -4.16 -3.05 -536.872203 3 1 +0.0000 iter: 10 04:00:03 -4.48 -3.34 -536.870998 3 1 +0.0001 iter: 11 04:01:09 -4.72 -3.42 -536.869834 2 1 +0.0002 iter: 12 04:02:14 -4.91 -3.48 -536.870317 2 1 -0.0001 iter: 13 04:03:20 -5.37 -3.45 -536.868814 2 1 +0.0000 iter: 14 04:04:26 -5.38 -3.55 -536.869454 2 1 +0.0001 iter: 15 04:05:32 -5.36 -3.50 -536.869323 2 1 +0.0001 iter: 16 04:06:37 -5.70 -3.50 -536.868780 3 1 -0.0001 iter: 17 04:07:43 -5.57 -3.56 -536.869247 3 1 -0.0002 iter: 18 04:08:49 -5.76 -3.42 -536.868280 3 1 -0.0002 iter: 19 04:09:55 -6.07 -3.72 -536.867608 3 1 -0.0002 iter: 20 04:11:00 -6.60 -3.99 -536.867572 2 1 -0.0002 iter: 21 04:12:05 -6.49 -4.03 -536.867304 2 1 -0.0002 Converged after 21 iterations. Dipole moment: (-55.793630, -57.527416, -0.349171) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000166) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000001) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000001) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000015) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, 0.000001) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000001) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000001) 23 O ( 0.000000, 0.000000, -0.000002) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000016) 27 O ( 0.000000, 0.000000, -0.000003) 28 O ( 0.000000, 0.000000, -0.000002) 29 O ( 0.000000, 0.000000, 0.000001) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, 0.000001) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000012) 42 O ( 0.000000, 0.000000, -0.000003) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, 0.000009) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, 0.000004) 50 Ru ( 0.000000, 0.000000, -0.000008) 51 Ru ( 0.000000, 0.000000, 0.000035) 52 Ru ( 0.000000, 0.000000, -0.000012) 53 Ru ( 0.000000, 0.000000, 0.000003) 54 Ru ( 0.000000, 0.000000, -0.000048) 55 Ru ( 0.000000, 0.000000, 0.000010) 56 Ru ( 0.000000, 0.000000, -0.000003) 57 Ru ( 0.000000, 0.000000, 0.000004) 58 Ru ( 0.000000, 0.000000, -0.000003) 59 Ru ( 0.000000, 0.000000, 0.000032) 60 Ru ( 0.000000, 0.000000, -0.000002) 61 Ru ( 0.000000, 0.000000, 0.000005) 62 Ru ( 0.000000, 0.000000, 0.000008) 63 Ru ( 0.000000, 0.000000, -0.000003) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, -0.000003) 66 Ru ( 0.000000, 0.000000, 0.000013) 67 Ru ( 0.000000, 0.000000, -0.000002) 68 Ru ( 0.000000, 0.000000, -0.000022) 69 O ( 0.000000, 0.000000, 0.000009) 70 O ( 0.000000, 0.000000, 0.000005) 71 O ( 0.000000, 0.000000, 0.000003) 72 O ( 0.000000, 0.000000, -0.000001) 73 Ni ( 0.000000, 0.000000, -0.000082) 74 Ni ( 0.000000, 0.000000, -0.000076) 75 O ( 0.000000, 0.000000, 0.000014) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +406.600126 Potential: -568.932222 External: +0.000000 XC: -399.583121 Entropy (-ST): -0.434774 Local: +25.265300 -------------------------- Free energy: -537.084691 Extrapolated: -536.867304 Dipole-layer corrected work functions: 5.704229, 6.763583 eV Spin contamination: 0.000207 electrons Fermi level: -6.23391 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.30810 0.27172 -6.30811 0.27173 0 347 -6.29607 0.25871 -6.29608 0.25872 0 348 -6.27919 0.23737 -6.27919 0.23737 0 349 -6.21822 0.14074 -6.21824 0.14077 1 346 -6.30884 0.27246 -6.30884 0.27246 1 347 -6.28390 0.24367 -6.28390 0.24367 1 348 -6.22066 0.14471 -6.22066 0.14471 1 349 -6.19302 0.10209 -6.19303 0.10209 No gap Forces in eV/Ang: 0 O -0.00315 0.04854 -0.35806 1 O -0.01117 -0.01219 0.47469 2 O -0.45470 0.00006 -0.68156 3 O 0.45849 -0.00025 -0.68154 4 O -0.00682 0.00247 0.00742 5 O -0.02878 0.13174 0.31169 6 O 0.01350 -0.00061 -0.04238 7 O -0.01594 -0.00019 -0.04044 8 O -0.00124 -0.00398 -0.01055 9 O -0.00956 -0.00884 0.00344 10 O -0.01564 -0.00231 0.03091 11 O -0.00716 -0.00514 0.01463 12 O -0.00432 0.01296 -0.00214 13 O -0.01998 -0.00687 -0.01748 14 O -0.00375 -0.05082 -0.35779 15 O -0.01090 0.01250 0.47440 16 O -0.46384 -0.00634 -0.68402 17 O 0.47111 -0.00074 -0.68549 18 O -0.00666 -0.00420 0.00567 19 O -0.02936 -0.14197 0.31451 20 O -0.01605 0.00051 -0.04510 21 O 0.00488 -0.01075 -0.06667 22 O -0.00683 0.00517 0.00098 23 O -0.01138 0.00031 0.01518 24 O -0.00121 -0.01760 0.00494 25 O -0.00211 -0.00434 0.00972 26 O -0.01248 -0.02253 -0.00140 27 O -0.00703 0.01574 -0.00532 28 O -0.00072 -0.00250 0.00451 29 O -0.00509 -0.00015 -0.34803 30 O 0.02123 -0.00030 0.49196 31 O -0.46420 0.00600 -0.68430 32 O 0.47055 0.00104 -0.68556 33 O 0.00140 -0.00278 -0.00160 34 O -0.03078 -0.00497 0.58586 35 O -0.01550 -0.00137 -0.04587 36 O 0.00419 0.00900 -0.06750 37 O 0.01761 -0.00244 -0.01767 38 O -0.00299 -0.00084 -0.01326 39 O -0.00211 0.01272 0.00201 40 O -0.00286 -0.00589 0.00458 41 O 0.02000 -0.01060 -0.01882 42 O -0.01118 -0.02781 -0.00837 43 O -0.00538 -0.00283 0.01405 44 O -0.00587 0.00244 1.38684 45 O -0.00667 -0.00194 1.38557 46 O 0.02935 0.00048 1.37043 47 Ru -0.00033 0.01287 1.71390 48 Ru 0.02415 0.00136 -2.33572 49 Ru 0.03386 -0.04554 0.30489 50 Ru 0.02788 0.00119 -0.41570 51 Ru -0.00877 -0.00283 0.00931 52 Ru -0.00774 -0.00077 -0.00117 53 Ru -0.00860 -0.00588 -0.01826 54 Ru -0.00919 -0.00673 -0.04948 55 Ru -0.00048 -0.01318 1.71339 56 Ru -0.03300 0.02071 -2.28704 57 Ru 0.03208 0.04088 0.30542 58 Ru 0.02550 0.17434 -0.35204 59 Ru -0.00849 -0.00340 0.01262 60 Ru -0.00708 -0.00557 -0.01153 61 Ru -0.00362 0.00099 -0.02642 62 Ru -0.00321 0.00025 1.72339 63 Ru -0.03226 -0.02225 -2.28896 64 Ru -0.03904 -0.00042 0.37839 65 Ru 0.02537 -0.17274 -0.35237 66 Ru -0.00245 -0.00099 -0.00633 67 Ru -0.00690 -0.00003 -0.01250 68 Ru -0.01530 -0.00314 -0.02693 69 O 0.01335 0.00498 -0.03509 70 O 0.02369 -0.03722 0.00829 71 O 0.00869 -0.00239 0.02500 72 O 0.00012 -0.00711 -0.00702 73 Ni -0.00654 -0.02112 -0.00219 74 Ni -0.00644 0.00643 -0.00067 75 O -0.02515 0.01291 0.02179 76 H 0.00527 -0.01007 -0.01110 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O ONi O O O O Ru Ni O O O O RuO 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 3.193709 -0.003418 20.165696 ( 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 0.011189 0.029314 23.333724 ( 0.0000, 0.0000, 0.0000) 9 O 3.186295 0.016423 22.701355 ( 0.0000, 0.0000, 0.0000) 10 O 1.236633 1.552010 21.404082 ( 0.0000, 0.0000, 0.0000) 11 O 5.134790 1.551338 21.407493 ( 0.0000, 0.0000, 0.0000) 12 O 0.012392 0.067972 25.785673 ( 0.0000, 0.0000, 0.0000) 13 O 4.434063 1.546244 24.633086 ( 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 3.193540 3.110317 20.165742 ( 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 0.010712 3.073966 23.336025 ( 0.0000, 0.0000, 0.0000) 23 O 3.186621 3.088181 22.701269 ( 0.0000, 0.0000, 0.0000) 24 O 1.238294 4.655507 21.410043 ( 0.0000, 0.0000, 0.0000) 25 O 5.136838 4.658391 21.415160 ( 0.0000, 0.0000, 0.0000) 26 O 0.003650 3.023965 25.785237 ( 0.0000, 0.0000, 0.0000) 27 O 4.440106 4.616263 24.588282 ( 0.0000, 0.0000, 0.0000) 28 O 1.981281 4.638916 24.630297 ( 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 3.189141 6.216413 20.177225 ( 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 0.021256 6.213725 23.334897 ( 0.0000, 0.0000, 0.0000) 38 O 3.206655 6.215496 22.667394 ( 0.0000, 0.0000, 0.0000) 39 O 1.238152 7.775121 21.410010 ( 0.0000, 0.0000, 0.0000) 40 O 5.136692 7.771039 21.415317 ( 0.0000, 0.0000, 0.0000) 41 O -0.119186 6.208394 25.794988 ( 0.0000, 0.0000, 0.0000) 42 O 4.441016 7.812005 24.590068 ( 0.0000, 0.0000, 0.0000) 43 O 1.980671 7.789187 24.625452 ( 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 -0.011510 -0.012032 21.426220 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.180867 1.552433 21.450478 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.213166 -0.025551 24.874154 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.016437 1.548637 24.677665 ( 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 -0.011248 3.116797 21.426486 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.182724 4.644730 21.440580 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213339 3.128605 24.874246 ( 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 -0.012208 6.215318 21.473392 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.181995 7.788170 21.440722 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.226984 6.215705 24.662968 ( 0.0000, 0.0000, 0.0000) 69 O 3.199881 6.212224 26.576355 ( 0.0000, 0.0000, 0.0000) 70 O 3.235480 3.049953 26.563770 ( 0.0000, 0.0000, 0.0000) 71 O 3.223007 0.039056 26.564400 ( 0.0000, 0.0000, 0.0000) 72 O 1.981965 1.552267 24.662575 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.009140 7.811062 24.579428 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.008576 4.611387 24.580104 ( 0.0000, 0.0000, 1.1000) 75 O 2.202938 6.184024 27.371553 ( 0.0000, 0.0000, 0.0000) 76 H 0.627015 6.207062 26.444504 ( 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 04:14:29 -3.20 +inf -537.197355 3 1 -0.0004 iter: 2 04:15:35 -2.69 -2.32 -542.471519 3 1 -0.0001 iter: 3 04:16:41 -2.91 -1.75 -536.976970 3 1 -0.0002 iter: 4 04:17:46 -3.37 -2.63 -536.877269 2 1 -0.0002 iter: 5 04:18:51 -3.87 -3.27 -536.869798 3 1 -0.0003 iter: 6 04:19:57 -4.74 -3.51 -536.870209 3 1 -0.0002 iter: 7 04:21:03 -5.07 -3.45 -536.867994 2 1 -0.0003 iter: 8 04:22:08 -5.42 -3.60 -536.867259 2 1 -0.0003 iter: 9 04:23:14 -5.91 -3.81 -536.867478 2 1 -0.0003 iter: 10 04:24:20 -5.89 -3.76 -536.867057 2 1 -0.0004 iter: 11 04:25:25 -6.36 -3.93 -536.867095 2 1 -0.0001 iter: 12 04:26:31 -6.19 -4.02 -536.867029 2 1 -0.0001 Converged after 12 iterations. Dipole moment: (-55.753108, -57.561786, -0.349085) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000049) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, 0.000001) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000001) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000003) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000014) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, 0.000001) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000001) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000002) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000013) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, -0.000002) 29 O ( 0.000000, 0.000000, 0.000001) 30 O ( 0.000000, 0.000000, 0.000001) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, 0.000001) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000004) 42 O ( 0.000000, 0.000000, -0.000001) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, 0.000001) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000008) 48 Ru ( 0.000000, 0.000000, 0.000004) 49 Ru ( 0.000000, 0.000000, 0.000003) 50 Ru ( 0.000000, 0.000000, -0.000006) 51 Ru ( 0.000000, 0.000000, 0.000029) 52 Ru ( 0.000000, 0.000000, -0.000013) 53 Ru ( 0.000000, 0.000000, 0.000004) 54 Ru ( 0.000000, 0.000000, -0.000050) 55 Ru ( 0.000000, 0.000000, 0.000008) 56 Ru ( 0.000000, 0.000000, 0.000000) 57 Ru ( 0.000000, 0.000000, 0.000003) 58 Ru ( 0.000000, 0.000000, -0.000002) 59 Ru ( 0.000000, 0.000000, 0.000028) 60 Ru ( 0.000000, 0.000000, 0.000002) 61 Ru ( 0.000000, 0.000000, 0.000005) 62 Ru ( 0.000000, 0.000000, 0.000008) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, -0.000002) 66 Ru ( 0.000000, 0.000000, 0.000008) 67 Ru ( 0.000000, 0.000000, 0.000002) 68 Ru ( 0.000000, 0.000000, -0.000025) 69 O ( 0.000000, 0.000000, 0.000012) 70 O ( 0.000000, 0.000000, 0.000002) 71 O ( 0.000000, 0.000000, 0.000002) 72 O ( 0.000000, 0.000000, -0.000001) 73 Ni ( 0.000000, 0.000000, -0.000042) 74 Ni ( 0.000000, 0.000000, -0.000038) 75 O ( 0.000000, 0.000000, 0.000018) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +405.682255 Potential: -568.084672 External: +0.000000 XC: -399.532984 Entropy (-ST): -0.435456 Local: +25.286099 -------------------------- Free energy: -537.084757 Extrapolated: -536.867029 Dipole-layer corrected work functions: 5.706438, 6.765532 eV Spin contamination: 0.000204 electrons Fermi level: -6.23599 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.31008 0.27162 -6.31008 0.27162 0 347 -6.29830 0.25889 -6.29830 0.25889 0 348 -6.28121 0.23729 -6.28121 0.23730 0 349 -6.22186 0.14327 -6.22186 0.14328 1 346 -6.31073 0.27227 -6.31073 0.27227 1 347 -6.28552 0.24307 -6.28552 0.24307 1 348 -6.22194 0.14341 -6.22193 0.14340 1 349 -6.19491 0.10182 -6.19491 0.10182 No gap Forces in eV/Ang: 0 O -0.00355 0.04650 -0.35147 1 O -0.01150 -0.01220 0.48436 2 O -0.45248 0.00012 -0.69599 3 O 0.45684 -0.00018 -0.69602 4 O -0.02022 0.00462 0.02829 5 O -0.03057 0.13704 0.28620 6 O 0.01632 -0.00071 -0.04068 7 O -0.01860 -0.00031 -0.04073 8 O -0.01280 0.02919 -0.06323 9 O -0.02203 -0.03354 0.01836 10 O -0.03307 -0.01011 0.06562 11 O -0.00722 -0.01910 0.02829 12 O -0.02071 0.06932 0.03833 13 O -0.03869 -0.01697 -0.02401 14 O -0.00434 -0.04890 -0.35129 15 O -0.01116 0.01263 0.48167 16 O -0.46202 -0.00645 -0.69891 17 O 0.46922 -0.00073 -0.70002 18 O -0.01866 -0.00145 0.01694 19 O -0.03131 -0.14809 0.29414 20 O -0.01365 -0.00051 -0.04385 21 O 0.00193 -0.01110 -0.06687 22 O -0.02433 -0.00807 -0.02138 23 O -0.02707 0.01026 0.07858 24 O 0.01040 -0.04884 0.00785 25 O -0.00537 -0.00444 0.01995 26 O -0.03092 -0.08987 0.02747 27 O -0.01847 0.07281 -0.00505 28 O 0.00600 -0.01867 0.00908 29 O -0.00538 -0.00051 -0.34148 30 O 0.02058 -0.00018 0.49411 31 O -0.46230 0.00603 -0.69908 32 O 0.46863 0.00094 -0.69998 33 O -0.00148 -0.00884 -0.01644 34 O -0.02682 -0.00766 0.57303 35 O -0.01311 -0.00049 -0.04375 36 O 0.00120 0.00921 -0.06681 37 O 0.03059 0.00910 -0.04179 38 O -0.01356 -0.00365 0.02413 39 O 0.00889 0.03467 -0.00157 40 O -0.01046 -0.03076 0.00741 41 O 0.02347 -0.03132 -0.04846 42 O -0.02848 -0.11977 -0.01946 43 O -0.01046 0.00757 0.02103 44 O -0.00587 0.00256 1.36432 45 O -0.00666 -0.00207 1.36304 46 O 0.02917 0.00057 1.34766 47 Ru -0.00021 0.01318 1.70942 48 Ru 0.02406 0.00112 -2.35812 49 Ru 0.03344 -0.04471 0.30676 50 Ru 0.02873 0.00141 -0.41172 51 Ru 0.00317 -0.04485 -0.03784 52 Ru 0.01882 0.01209 -0.03346 53 Ru 0.03016 -0.01272 0.00603 54 Ru -0.04655 -0.01247 0.01589 55 Ru -0.00037 -0.01342 1.70903 56 Ru -0.03271 0.02044 -2.30962 57 Ru 0.03162 0.04082 0.31071 58 Ru 0.02805 0.17147 -0.34337 59 Ru 0.00231 0.02555 -0.03958 60 Ru -0.01370 0.02086 -0.03913 61 Ru 0.01792 0.01653 0.01628 62 Ru -0.00331 0.00019 1.71889 63 Ru -0.03206 -0.02179 -2.31117 64 Ru -0.03787 -0.00187 0.38571 65 Ru 0.02781 -0.17028 -0.34408 66 Ru 0.00536 0.00556 -0.06068 67 Ru -0.01100 -0.03248 -0.03424 68 Ru -0.04718 -0.00105 0.08678 69 O 0.03915 0.02138 -0.01387 70 O 0.05385 -0.07053 -0.02322 71 O 0.03076 -0.01626 0.00480 72 O -0.01076 -0.02778 0.01390 73 Ni 0.00043 0.01687 -0.01915 74 Ni 0.00497 -0.01997 -0.01268 75 O 0.00518 0.01323 -0.00546 76 H 0.06073 -0.01445 0.01463 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O ONi O O O Ru ONi 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 3.187197 -0.001071 20.172964 ( 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 0.010659 0.023980 23.324558 ( 0.0000, 0.0000, 0.0000) 9 O 3.178161 0.008728 22.705776 ( 0.0000, 0.0000, 0.0000) 10 O 1.221286 1.549226 21.433633 ( 0.0000, 0.0000, 0.0000) 11 O 5.129755 1.546320 21.422373 ( 0.0000, 0.0000, 0.0000) 12 O 0.009349 0.079277 25.788603 ( 0.0000, 0.0000, 0.0000) 13 O 4.419762 1.541238 24.620252 ( 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 3.187055 3.106800 20.169605 ( 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 0.004851 3.079726 23.342146 ( 0.0000, 0.0000, 0.0000) 23 O 3.176513 3.089918 22.715740 ( 0.0000, 0.0000, 0.0000) 24 O 1.235255 4.638439 21.416385 ( 0.0000, 0.0000, 0.0000) 25 O 5.135191 4.655885 21.425461 ( 0.0000, 0.0000, 0.0000) 26 O -0.008500 3.003763 25.787930 ( 0.0000, 0.0000, 0.0000) 27 O 4.439297 4.628673 24.581250 ( 0.0000, 0.0000, 0.0000) 28 O 1.972862 4.636061 24.635365 ( 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 3.191174 6.213724 20.176934 ( 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 0.039350 6.211477 23.321925 ( 0.0000, 0.0000, 0.0000) 38 O 3.203225 6.214423 22.655424 ( 0.0000, 0.0000, 0.0000) 39 O 1.235184 7.786723 21.413900 ( 0.0000, 0.0000, 0.0000) 40 O 5.134189 7.764148 21.420957 ( 0.0000, 0.0000, 0.0000) 41 O -0.098746 6.199510 25.774056 ( 0.0000, 0.0000, 0.0000) 42 O 4.436554 7.788458 24.580978 ( 0.0000, 0.0000, 0.0000) 43 O 1.968287 7.786635 24.640256 ( 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 -0.019417 -0.002729 21.445720 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.166112 1.546962 21.460795 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193368 -0.024978 24.874239 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.019895 1.546765 24.669226 ( 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 -0.018841 3.107578 21.448394 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.180542 4.634652 21.444851 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.202335 3.122518 24.861858 ( 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 -0.019010 6.212781 21.485727 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.179473 7.796683 21.442891 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.233070 6.213375 24.630767 ( 0.0000, 0.0000, 0.0000) 69 O 3.207141 6.215015 26.584059 ( 0.0000, 0.0000, 0.0000) 70 O 3.257816 3.016798 26.565124 ( 0.0000, 0.0000, 0.0000) 71 O 3.230615 0.037292 26.578942 ( 0.0000, 0.0000, 0.0000) 72 O 1.977873 1.546142 24.655632 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.002580 7.780692 24.586330 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.000657 4.623306 24.587087 ( 0.0000, 0.0000, 1.1000) 75 O 2.209760 6.199427 27.390251 ( 0.0000, 0.0000, 0.0000) 76 H 0.625691 6.197283 26.427079 ( 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 04:28:51 -1.33 +inf -537.315939 4 1 -0.0000 iter: 2 04:29:57 -2.16 -2.21 -539.199140 4 1 -0.0001 iter: 3 04:31:03 -2.68 -1.86 -536.924527 3 1 -0.0000 iter: 4 04:32:08 -3.22 -2.53 -536.858148 3 1 -0.0000 iter: 5 04:33:14 -3.58 -2.61 -536.833425 3 1 -0.0000 iter: 6 04:34:20 -3.38 -2.65 -537.325496 3 1 -0.0000 iter: 7 04:35:26 -3.71 -2.21 -536.803792 3 1 -0.0000 iter: 8 04:36:31 -3.76 -2.74 -536.778747 3 1 -0.0000 iter: 9 04:37:37 -4.10 -2.89 -536.782762 3 1 -0.0000 iter: 10 04:38:42 -3.98 -2.84 -536.769779 3 1 -0.0000 iter: 11 04:39:47 -4.45 -2.98 -536.767952 2 1 -0.0000 iter: 12 04:40:53 -4.35 -3.07 -536.767004 3 1 -0.0000 iter: 13 04:41:58 -4.29 -3.07 -536.765412 3 1 -0.0000 iter: 14 04:43:04 -4.33 -3.17 -536.765164 3 1 -0.0001 iter: 15 04:44:09 -4.59 -3.17 -536.769918 3 1 -0.0001 iter: 16 04:45:15 -4.74 -3.09 -536.763710 3 1 -0.0001 iter: 17 04:46:20 -4.60 -3.37 -536.763407 2 1 -0.0001 iter: 18 04:47:26 -4.62 -3.47 -536.763465 2 1 -0.0001 iter: 19 04:48:31 -4.89 -3.47 -536.765727 3 1 -0.0000 iter: 20 04:49:37 -5.27 -3.31 -536.763466 2 1 -0.0001 iter: 21 04:50:42 -5.33 -3.51 -536.763496 2 1 -0.0001 iter: 22 04:51:48 -5.23 -3.57 -536.763420 2 1 -0.0001 iter: 23 04:52:54 -5.40 -3.59 -536.764057 2 1 -0.0000 iter: 24 04:53:59 -5.93 -3.50 -536.763350 2 1 +0.0000 iter: 25 04:55:05 -5.77 -3.60 -536.763320 2 1 -0.0000 iter: 26 04:56:11 -5.52 -3.66 -536.763183 2 1 +0.0000 iter: 27 04:57:16 -5.57 -3.72 -536.763360 2 1 -0.0000 iter: 28 04:58:21 -6.02 -3.65 -536.762969 2 1 +0.0000 iter: 29 04:59:27 -5.83 -3.69 -536.762873 2 1 -0.0000 iter: 30 05:00:33 -5.50 -3.84 -536.762694 2 1 +0.0001 iter: 31 05:01:38 -5.49 -3.90 -536.762764 2 1 +0.0000 iter: 32 05:02:44 -5.95 -3.88 -536.762558 2 1 +0.0001 iter: 33 05:03:50 -6.01 -3.85 -536.762550 2 1 +0.0001 iter: 34 05:04:56 -5.78 -3.99 -536.762482 2 1 +0.0002 iter: 35 05:06:01 -5.91 -3.98 -536.762529 2 1 +0.0002 iter: 36 05:07:07 -6.32 -3.94 -536.762409 2 1 +0.0002 iter: 37 05:08:12 -6.51 -3.91 -536.762448 2 1 +0.0003 iter: 38 05:09:18 -6.32 -3.99 -536.762413 2 1 +0.0002 iter: 39 05:10:23 -6.40 -4.00 -536.762439 2 1 +0.0003 iter: 40 05:11:29 -6.83 -4.00 -536.762368 2 1 +0.0002 Converged after 40 iterations. Dipole moment: (-55.388557, -57.864999, -0.364129) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000146) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000002) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000002) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000010) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000002) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000002) 23 O ( 0.000000, 0.000000, -0.000001) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000009) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000002) 31 O ( 0.000000, 0.000000, -0.000001) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000001) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000005) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, 0.000011) 45 O ( 0.000000, 0.000000, 0.000012) 46 O ( 0.000000, 0.000000, 0.000006) 47 Ru ( 0.000000, 0.000000, -0.000007) 48 Ru ( 0.000000, 0.000000, 0.000060) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, 0.000008) 52 Ru ( 0.000000, 0.000000, -0.000022) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, 0.000062) 55 Ru ( 0.000000, 0.000000, -0.000006) 56 Ru ( 0.000000, 0.000000, 0.000026) 57 Ru ( 0.000000, 0.000000, 0.000002) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, 0.000006) 60 Ru ( 0.000000, 0.000000, -0.000007) 61 Ru ( 0.000000, 0.000000, -0.000001) 62 Ru ( 0.000000, 0.000000, -0.000007) 63 Ru ( 0.000000, 0.000000, 0.000026) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, 0.000012) 67 Ru ( 0.000000, 0.000000, -0.000005) 68 Ru ( 0.000000, 0.000000, 0.000034) 69 O ( 0.000000, 0.000000, -0.000012) 70 O ( 0.000000, 0.000000, 0.000000) 71 O ( 0.000000, 0.000000, 0.000000) 72 O ( 0.000000, 0.000000, 0.000001) 73 Ni ( 0.000000, 0.000000, -0.000034) 74 Ni ( 0.000000, 0.000000, -0.000039) 75 O ( 0.000000, 0.000000, -0.000018) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +405.226817 Potential: -567.710305 External: +0.000000 XC: -399.392992 Entropy (-ST): -0.438232 Local: +25.333229 -------------------------- Free energy: -536.981483 Extrapolated: -536.762368 Dipole-layer corrected work functions: 5.706574, 6.811311 eV Spin contamination: 0.000209 electrons Fermi level: -6.25894 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.33187 0.27044 -6.33186 0.27043 0 347 -6.31979 0.25717 -6.31977 0.25715 0 348 -6.30125 0.23326 -6.30123 0.23323 0 349 -6.25033 0.15235 -6.25033 0.15235 1 346 -6.33516 0.27373 -6.33514 0.27371 1 347 -6.30489 0.23828 -6.30487 0.23825 1 348 -6.24480 0.14326 -6.24480 0.14325 1 349 -6.21755 0.10137 -6.21754 0.10135 No gap Forces in eV/Ang: 0 O -0.00513 0.04386 -0.35243 1 O -0.01075 -0.01394 0.50469 2 O -0.44864 0.00019 -0.69284 3 O 0.45822 0.00019 -0.69323 4 O 0.00079 0.03566 -0.09298 5 O -0.04249 0.16433 0.40349 6 O 0.02416 -0.00291 -0.05067 7 O -0.02685 -0.00250 -0.05105 8 O 0.01871 -0.01410 0.40612 9 O -0.02736 0.02094 0.06046 10 O 0.16581 0.02801 -0.06695 11 O -0.13293 0.04349 0.02259 12 O -0.02159 -0.03119 -0.07244 13 O 0.20975 -0.06454 -0.04663 14 O -0.00626 -0.04546 -0.35154 15 O -0.01011 0.01540 0.49658 16 O -0.46074 -0.00634 -0.69863 17 O 0.46762 -0.00090 -0.69677 18 O 0.01120 -0.06002 -0.01032 19 O -0.04101 -0.17730 0.43958 20 O -0.01615 -0.00276 -0.04208 21 O 0.00111 -0.01167 -0.07773 22 O 0.00777 -0.05405 0.11956 23 O 0.00760 -0.08136 -0.07372 24 O 0.02685 0.19218 0.04405 25 O -0.04038 -0.02216 0.03895 26 O 0.05875 0.10741 -0.00052 27 O -0.07037 -0.12469 0.04419 28 O 0.08162 0.03533 -0.04023 29 O -0.00809 -0.00414 -0.33922 30 O 0.01899 0.00145 0.49344 31 O -0.45989 0.00551 -0.69796 32 O 0.46650 0.00054 -0.69593 33 O -0.03793 0.00659 0.06044 34 O -0.04005 -0.02630 0.63561 35 O -0.01771 0.00026 -0.03709 36 O 0.00227 0.00856 -0.07294 37 O -0.01145 -0.04392 0.39423 38 O -0.06267 0.00321 0.11600 39 O -0.00130 -0.10584 0.01024 40 O -0.00445 0.07539 0.03001 41 O -0.57622 -0.00005 -0.07462 42 O -0.02479 0.22177 0.08513 43 O 0.06600 -0.07349 -0.13277 44 O -0.00758 0.00450 1.36083 45 O -0.00800 -0.00381 1.36109 46 O 0.02691 0.00057 1.34573 47 Ru -0.00015 0.01453 1.71908 48 Ru 0.02269 -0.00161 -2.35534 49 Ru 0.02124 -0.03790 0.31885 50 Ru 0.03857 0.00055 -0.36894 51 Ru 0.01535 -0.40517 -0.35186 52 Ru 0.10614 0.11079 -0.10255 53 Ru 0.26888 -0.07580 0.52560 54 Ru -0.34887 -0.13438 0.31142 55 Ru -0.00058 -0.01371 1.71862 56 Ru -0.03135 0.02465 -2.30001 57 Ru 0.01947 0.04043 0.33771 58 Ru 0.04373 0.15824 -0.30357 59 Ru 0.00857 0.22110 -0.29567 60 Ru -0.07059 0.13007 -0.18707 61 Ru 0.20572 0.03778 0.54750 62 Ru -0.00401 -0.00061 1.72917 63 Ru -0.03152 -0.02408 -2.30002 64 Ru -0.03543 -0.01476 0.42338 65 Ru 0.04293 -0.15157 -0.31381 66 Ru 0.08888 0.01742 -0.46692 67 Ru -0.05740 -0.24940 -0.15708 68 Ru -0.22770 0.00922 0.68249 69 O -0.33790 -0.00688 -0.16867 70 O -0.05708 0.14532 -0.59020 71 O 0.00255 -0.01805 -0.60880 72 O -0.04834 0.01009 0.03790 73 Ni 0.06841 0.53692 -0.22675 74 Ni 0.11374 -0.33053 -0.19104 75 O 0.28851 -0.01214 -0.37171 76 H 0.50688 0.00234 0.44011 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O ONi O O O O Ru 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 3.193082 -0.003163 20.166343 ( 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 0.011126 0.028924 23.333160 ( 0.0000, 0.0000, 0.0000) 9 O 3.185485 0.015675 22.701834 ( 0.0000, 0.0000, 0.0000) 10 O 1.235336 1.551770 21.406815 ( 0.0000, 0.0000, 0.0000) 11 O 5.134200 1.550890 21.408914 ( 0.0000, 0.0000, 0.0000) 12 O 0.012044 0.069114 25.785926 ( 0.0000, 0.0000, 0.0000) 13 O 4.432867 1.545685 24.631838 ( 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 3.192930 3.109937 20.166152 ( 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 0.010135 3.074382 23.336611 ( 0.0000, 0.0000, 0.0000) 23 O 3.185659 3.088269 22.702660 ( 0.0000, 0.0000, 0.0000) 24 O 1.238066 4.654062 21.410668 ( 0.0000, 0.0000, 0.0000) 25 O 5.136658 4.658125 21.416164 ( 0.0000, 0.0000, 0.0000) 26 O 0.002554 3.022057 25.785522 ( 0.0000, 0.0000, 0.0000) 27 O 4.439874 4.617429 24.587707 ( 0.0000, 0.0000, 0.0000) 28 O 1.980683 4.638652 24.630733 ( 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 3.189275 6.216160 20.177236 ( 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 0.022925 6.213502 23.334016 ( 0.0000, 0.0000, 0.0000) 38 O 3.206264 6.215397 22.666484 ( 0.0000, 0.0000, 0.0000) 39 O 1.237892 7.776136 21.410359 ( 0.0000, 0.0000, 0.0000) 40 O 5.136460 7.770435 21.415865 ( 0.0000, 0.0000, 0.0000) 41 O -0.117876 6.207521 25.792992 ( 0.0000, 0.0000, 0.0000) 42 O 4.440477 7.809829 24.589310 ( 0.0000, 0.0000, 0.0000) 43 O 1.979663 7.788909 24.626689 ( 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 -0.012195 -0.011787 21.427461 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.179750 1.552116 21.451148 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211816 -0.025648 24.874553 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.016212 1.548275 24.677002 ( 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 -0.011914 3.116293 21.427999 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.182399 4.644039 21.440588 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.212653 3.128190 24.873617 ( 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 -0.012683 6.215133 21.473764 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.181661 7.788551 21.440592 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.227067 6.215499 24.661048 ( 0.0000, 0.0000, 0.0000) 69 O 3.200421 6.212533 26.576503 ( 0.0000, 0.0000, 0.0000) 70 O 3.237543 3.046953 26.563322 ( 0.0000, 0.0000, 0.0000) 71 O 3.223765 0.038849 26.565197 ( 0.0000, 0.0000, 0.0000) 72 O 1.981563 1.551661 24.662051 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.008625 7.808993 24.579723 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.008005 4.612037 24.580467 ( 0.0000, 0.0000, 1.1000) 75 O 2.203544 6.185392 27.372937 ( 0.0000, 0.0000, 0.0000) 76 H 0.627562 6.206160 26.443451 ( 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 05:13:50 -1.40 +inf -540.607332 3 1 +0.0000 iter: 2 05:14:56 -1.58 -1.86 -577.374793 3 1 +0.0000 iter: 3 05:16:01 -1.92 -1.35 -538.131993 4 1 +0.0000 iter: 4 05:17:07 -3.00 -2.07 -537.061955 3 1 +0.0001 iter: 5 05:18:12 -3.62 -2.46 -536.988181 3 1 +0.0001 iter: 6 05:19:18 -3.70 -2.61 -536.998729 3 1 +0.0001 iter: 7 05:20:24 -3.67 -2.50 -536.940175 3 1 +0.0001 iter: 8 05:21:30 -3.99 -2.64 -536.891328 3 1 +0.0001 iter: 9 05:22:35 -4.05 -2.88 -536.884188 3 1 +0.0001 iter: 10 05:23:41 -4.11 -2.94 -536.876726 3 1 +0.0001 iter: 11 05:24:46 -4.05 -2.99 -536.887283 2 1 +0.0001 iter: 12 05:25:52 -4.30 -2.83 -536.875299 3 1 +0.0001 iter: 13 05:26:57 -4.62 -3.00 -536.872852 3 1 +0.0002 iter: 14 05:28:03 -4.70 -3.06 -536.871164 2 1 +0.0002 iter: 15 05:29:08 -4.50 -3.14 -536.870706 3 1 +0.0002 iter: 16 05:30:14 -5.03 -3.13 -536.872123 3 1 +0.0002 iter: 17 05:31:19 -4.64 -3.12 -536.867954 2 1 +0.0003 iter: 18 05:32:25 -4.35 -3.35 -536.867162 2 1 +0.0003 iter: 19 05:33:30 -4.65 -3.48 -536.866954 3 1 +0.0003 iter: 20 05:34:36 -5.02 -3.51 -536.872443 2 1 +0.0003 iter: 21 05:35:41 -5.45 -3.19 -536.866510 3 1 +0.0004 iter: 22 05:36:47 -5.70 -3.63 -536.866473 2 1 +0.0004 iter: 23 05:37:52 -5.48 -3.70 -536.866362 2 1 +0.0004 iter: 24 05:38:58 -5.63 -3.73 -536.866334 2 1 +0.0004 iter: 25 05:40:03 -5.84 -3.71 -536.866578 2 1 +0.0003 iter: 26 05:41:09 -6.11 -3.71 -536.866325 2 1 +0.0004 iter: 27 05:42:14 -6.02 -3.84 -536.866385 2 1 +0.0003 iter: 28 05:43:20 -5.82 -3.89 -536.866281 2 1 +0.0003 iter: 29 05:44:26 -6.01 -4.02 -536.866404 2 1 +0.0004 Converged after 29 iterations. Dipole moment: (-55.678406, -57.558327, -0.351650) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000274) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000001) 1 O ( 0.000000, 0.000000, 0.000001) 2 O ( 0.000000, 0.000000, -0.000001) 3 O ( 0.000000, 0.000000, -0.000001) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000001) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000002) 9 O ( 0.000000, 0.000000, -0.000002) 10 O ( 0.000000, 0.000000, 0.000001) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000026) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000001) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, -0.000002) 17 O ( 0.000000, 0.000000, -0.000002) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000001) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000003) 23 O ( 0.000000, 0.000000, -0.000003) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000025) 27 O ( 0.000000, 0.000000, 0.000003) 28 O ( 0.000000, 0.000000, 0.000003) 29 O ( 0.000000, 0.000000, -0.000002) 30 O ( 0.000000, 0.000000, 0.000001) 31 O ( 0.000000, 0.000000, -0.000002) 32 O ( 0.000000, 0.000000, -0.000002) 33 O ( 0.000000, 0.000000, -0.000001) 34 O ( 0.000000, 0.000000, 0.000001) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, -0.000002) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000016) 42 O ( 0.000000, 0.000000, 0.000003) 43 O ( 0.000000, 0.000000, 0.000004) 44 O ( 0.000000, 0.000000, 0.000008) 45 O ( 0.000000, 0.000000, 0.000008) 46 O ( 0.000000, 0.000000, 0.000007) 47 Ru ( 0.000000, 0.000000, -0.000021) 48 Ru ( 0.000000, 0.000000, 0.000030) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000009) 51 Ru ( 0.000000, 0.000000, -0.000036) 52 Ru ( 0.000000, 0.000000, -0.000016) 53 Ru ( 0.000000, 0.000000, 0.000003) 54 Ru ( 0.000000, 0.000000, 0.000080) 55 Ru ( 0.000000, 0.000000, -0.000021) 56 Ru ( 0.000000, 0.000000, 0.000027) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, 0.000004) 59 Ru ( 0.000000, 0.000000, -0.000036) 60 Ru ( 0.000000, 0.000000, -0.000010) 61 Ru ( 0.000000, 0.000000, 0.000002) 62 Ru ( 0.000000, 0.000000, -0.000024) 63 Ru ( 0.000000, 0.000000, 0.000027) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000004) 66 Ru ( 0.000000, 0.000000, -0.000007) 67 Ru ( 0.000000, 0.000000, -0.000009) 68 Ru ( 0.000000, 0.000000, 0.000059) 69 O ( 0.000000, 0.000000, -0.000029) 70 O ( 0.000000, 0.000000, 0.000003) 71 O ( 0.000000, 0.000000, 0.000003) 72 O ( 0.000000, 0.000000, 0.000001) 73 Ni ( 0.000000, 0.000000, 0.000097) 74 Ni ( 0.000000, 0.000000, 0.000090) 75 O ( 0.000000, 0.000000, -0.000046) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +405.481654 Potential: -567.882283 External: +0.000000 XC: -399.515004 Entropy (-ST): -0.435353 Local: +25.266906 -------------------------- Free energy: -537.084080 Extrapolated: -536.866404 Dipole-layer corrected work functions: 5.703626, 6.770503 eV Spin contamination: 0.000355 electrons Fermi level: -6.23706 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.30974 0.27018 -6.30972 0.27016 0 347 -6.30016 0.25979 -6.30014 0.25976 0 348 -6.28146 0.23615 -6.28144 0.23613 0 349 -6.22182 0.14145 -6.22179 0.14141 1 346 -6.31242 0.27288 -6.31241 0.27287 1 347 -6.28638 0.24279 -6.28637 0.24278 1 348 -6.22413 0.14523 -6.22413 0.14523 1 349 -6.19627 0.10221 -6.19625 0.10219 No gap Forces in eV/Ang: 0 O -0.00356 0.04536 -0.34957 1 O -0.01128 -0.01276 0.48566 2 O -0.44978 0.00017 -0.69182 3 O 0.45450 -0.00014 -0.69177 4 O -0.01265 0.00110 0.00737 5 O -0.03207 0.13671 0.29984 6 O 0.01759 -0.00066 -0.03660 7 O -0.01989 -0.00037 -0.03732 8 O -0.01490 0.03370 -0.02394 9 O -0.01350 -0.02056 0.00777 10 O 0.00211 -0.00550 0.01773 11 O -0.00068 -0.01085 0.00622 12 O -0.01972 0.04810 0.04637 13 O 0.00729 -0.01487 -0.00862 14 O -0.00449 -0.04752 -0.34933 15 O -0.01088 0.01326 0.48317 16 O -0.45956 -0.00643 -0.69457 17 O 0.46678 -0.00075 -0.69546 18 O -0.01078 0.00181 0.00531 19 O -0.03269 -0.14844 0.30899 20 O -0.01257 -0.00084 -0.03827 21 O 0.00045 -0.01031 -0.06212 22 O -0.02166 -0.01945 -0.01788 23 O -0.01869 0.00370 0.04320 24 O 0.01451 -0.01118 -0.00173 25 O -0.00122 -0.00495 0.00388 26 O -0.01980 -0.06465 0.03114 27 O -0.01130 0.03014 0.00661 28 O 0.01354 -0.01433 0.00147 29 O -0.00539 -0.00111 -0.34076 30 O 0.02039 -0.00002 0.49619 31 O -0.45977 0.00595 -0.69478 32 O 0.46616 0.00085 -0.69550 33 O -0.00728 -0.00385 -0.01081 34 O -0.02700 -0.00783 0.57901 35 O -0.01237 -0.00053 -0.03765 36 O -0.00004 0.00812 -0.06158 37 O 0.01016 0.01369 0.01116 38 O -0.01761 -0.00193 0.03373 39 O 0.01079 0.00861 -0.01018 40 O -0.00477 -0.01594 -0.00305 41 O 0.04120 -0.01979 -0.03249 42 O -0.01185 -0.05311 -0.00630 43 O 0.00160 0.00946 0.00204 44 O -0.00600 0.00311 1.37314 45 O -0.00686 -0.00271 1.37209 46 O 0.02940 0.00070 1.35689 47 Ru -0.00021 0.01313 1.71483 48 Ru 0.02381 0.00110 -2.33930 49 Ru 0.03149 -0.04479 0.30601 50 Ru 0.02961 0.00160 -0.40349 51 Ru 0.00917 -0.02535 0.00410 52 Ru 0.00645 -0.00364 -0.01313 53 Ru 0.01481 0.00256 0.02400 54 Ru -0.04405 -0.00641 0.07276 55 Ru -0.00037 -0.01330 1.71467 56 Ru -0.03297 0.02182 -2.28845 57 Ru 0.02976 0.04195 0.31267 58 Ru 0.02889 0.16789 -0.34057 59 Ru 0.00794 0.01618 -0.00650 60 Ru -0.01641 0.01244 -0.02102 61 Ru 0.02388 -0.01073 0.00607 62 Ru -0.00338 0.00014 1.72520 63 Ru -0.03238 -0.02325 -2.29018 64 Ru -0.03884 -0.00322 0.39095 65 Ru 0.02869 -0.16630 -0.34137 66 Ru -0.00261 0.00543 -0.01659 67 Ru -0.01384 -0.01741 -0.01535 68 Ru -0.00758 0.00450 0.08159 69 O 0.03160 0.01873 -0.00942 70 O 0.01909 -0.01867 -0.03920 71 O 0.02234 -0.01282 -0.02479 72 O -0.00280 -0.01469 0.02505 73 Ni 0.01012 0.01279 -0.02687 74 Ni 0.01310 -0.01377 -0.01812 75 O 0.04474 -0.00191 -0.05385 76 H 0.06016 -0.00548 0.02563 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O ONi O O O O Ru 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 3.192994 -0.003152 20.166281 ( 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 0.011019 0.029065 23.333295 ( 0.0000, 0.0000, 0.0000) 9 O 3.185364 0.015574 22.701832 ( 0.0000, 0.0000, 0.0000) 10 O 1.235464 1.551753 21.406891 ( 0.0000, 0.0000, 0.0000) 11 O 5.134150 1.550843 21.408952 ( 0.0000, 0.0000, 0.0000) 12 O 0.011898 0.069329 25.786208 ( 0.0000, 0.0000, 0.0000) 13 O 4.433081 1.545534 24.631698 ( 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 3.192856 3.109913 20.166142 ( 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 0.009960 3.074255 23.336599 ( 0.0000, 0.0000, 0.0000) 23 O 3.185486 3.088229 22.702752 ( 0.0000, 0.0000, 0.0000) 24 O 1.238154 4.654122 21.410650 ( 0.0000, 0.0000, 0.0000) 25 O 5.136657 4.658038 21.416178 ( 0.0000, 0.0000, 0.0000) 26 O 0.002387 3.021668 25.785702 ( 0.0000, 0.0000, 0.0000) 27 O 4.439803 4.617383 24.587768 ( 0.0000, 0.0000, 0.0000) 28 O 1.980787 4.638588 24.630733 ( 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 3.189205 6.216148 20.177220 ( 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 0.023040 6.213573 23.334357 ( 0.0000, 0.0000, 0.0000) 38 O 3.206090 6.215391 22.666560 ( 0.0000, 0.0000, 0.0000) 39 O 1.237930 7.776106 21.410265 ( 0.0000, 0.0000, 0.0000) 40 O 5.136448 7.770413 21.415824 ( 0.0000, 0.0000, 0.0000) 41 O -0.117263 6.207385 25.792694 ( 0.0000, 0.0000, 0.0000) 42 O 4.440436 7.809823 24.589285 ( 0.0000, 0.0000, 0.0000) 43 O 1.979685 7.788927 24.626717 ( 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 -0.012217 -0.011756 21.428019 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.179535 1.551931 21.451292 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211598 -0.025560 24.874684 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015906 1.548211 24.677346 ( 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 -0.011942 3.116230 21.428471 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.182203 4.643933 21.440531 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.212761 3.127873 24.873263 ( 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 -0.012816 6.215140 21.474036 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.181479 7.788619 21.440554 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.227239 6.215531 24.661037 ( 0.0000, 0.0000, 0.0000) 69 O 3.200642 6.212662 26.576138 ( 0.0000, 0.0000, 0.0000) 70 O 3.237645 3.046834 26.563028 ( 0.0000, 0.0000, 0.0000) 71 O 3.223918 0.038784 26.565074 ( 0.0000, 0.0000, 0.0000) 72 O 1.981606 1.551613 24.662176 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.008676 7.808719 24.579504 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.008055 4.612116 24.580330 ( 0.0000, 0.0000, 1.1000) 75 O 2.203915 6.185437 27.372491 ( 0.0000, 0.0000, 0.0000) 76 H 0.627943 6.206072 26.443530 ( 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 05:46:46 -3.24 +inf -539.916227 3 1 +0.0002 iter: 2 05:47:52 -1.70 -1.81 -594.067037 37 1 +0.0006 iter: 3 05:48:58 -2.14 -1.29 -538.651758 36 1 +0.0002 iter: 4 05:50:03 -2.66 -2.03 -537.178236 4 1 +0.0002 iter: 5 05:51:09 -2.72 -2.41 -536.967292 3 1 +0.0004 iter: 6 05:52:15 -3.68 -2.59 -536.879215 3 1 +0.0003 iter: 7 05:53:20 -4.36 -3.12 -536.874866 3 1 +0.0004 iter: 8 05:54:26 -4.65 -3.22 -536.869390 2 1 +0.0005 iter: 9 05:55:32 -4.90 -3.48 -536.867952 3 1 +0.0002 iter: 10 05:56:37 -5.51 -3.64 -536.867926 2 1 +0.0002 iter: 11 05:57:42 -5.75 -3.56 -536.867511 2 1 +0.0002 iter: 12 05:58:48 -5.74 -3.73 -536.867209 2 1 +0.0002 iter: 13 05:59:54 -5.94 -3.85 -536.867033 2 1 +0.0001 iter: 14 06:01:00 -5.98 -3.90 -536.867128 3 1 +0.0001 iter: 15 06:02:05 -6.26 -3.62 -536.866855 2 1 +0.0001 iter: 16 06:03:11 -6.73 -3.97 -536.866700 2 1 +0.0002 iter: 17 06:04:16 -6.51 -4.04 -536.866468 2 1 +0.0000 Converged after 17 iterations. Dipole moment: (-55.670273, -57.583926, -0.350193) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000040) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000001) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, -0.000001) 3 O ( 0.000000, 0.000000, -0.000001) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000001) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000004) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000020) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, -0.000001) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, -0.000001) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000001) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000005) 23 O ( 0.000000, 0.000000, -0.000001) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000020) 27 O ( 0.000000, 0.000000, 0.000003) 28 O ( 0.000000, 0.000000, 0.000003) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, -0.000001) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000001) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000003) 42 O ( 0.000000, 0.000000, 0.000003) 43 O ( 0.000000, 0.000000, 0.000003) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, -0.000014) 48 Ru ( 0.000000, 0.000000, 0.000002) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, 0.000005) 51 Ru ( 0.000000, 0.000000, -0.000025) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, -0.000002) 54 Ru ( 0.000000, 0.000000, 0.000077) 55 Ru ( 0.000000, 0.000000, -0.000014) 56 Ru ( 0.000000, 0.000000, -0.000002) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, 0.000003) 59 Ru ( 0.000000, 0.000000, -0.000025) 60 Ru ( 0.000000, 0.000000, -0.000008) 61 Ru ( 0.000000, 0.000000, -0.000002) 62 Ru ( 0.000000, 0.000000, -0.000016) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, -0.000002) 65 Ru ( 0.000000, 0.000000, 0.000003) 66 Ru ( 0.000000, 0.000000, -0.000005) 67 Ru ( 0.000000, 0.000000, -0.000007) 68 Ru ( 0.000000, 0.000000, 0.000054) 69 O ( 0.000000, 0.000000, -0.000028) 70 O ( 0.000000, 0.000000, 0.000000) 71 O ( 0.000000, 0.000000, 0.000000) 72 O ( 0.000000, 0.000000, 0.000001) 73 Ni ( 0.000000, 0.000000, 0.000040) 74 Ni ( 0.000000, 0.000000, 0.000037) 75 O ( 0.000000, 0.000000, -0.000044) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +406.213121 Potential: -568.586395 External: +0.000000 XC: -399.553267 Entropy (-ST): -0.435084 Local: +25.277615 -------------------------- Free energy: -537.084010 Extrapolated: -536.866468 Dipole-layer corrected work functions: 5.705860, 6.768315 eV Spin contamination: 0.000287 electrons Fermi level: -6.23709 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.31007 0.27049 -6.31006 0.27048 0 347 -6.29996 0.25953 -6.29996 0.25953 0 348 -6.28190 0.23673 -6.28190 0.23673 0 349 -6.22282 0.14305 -6.22282 0.14304 1 346 -6.31224 0.27268 -6.31224 0.27268 1 347 -6.28654 0.24296 -6.28655 0.24297 1 348 -6.22362 0.14436 -6.22363 0.14437 1 349 -6.19598 0.10177 -6.19598 0.10177 No gap Forces in eV/Ang: 0 O -0.00370 0.04622 -0.36037 1 O -0.01122 -0.01255 0.48252 2 O -0.45502 0.00013 -0.68716 3 O 0.45992 -0.00015 -0.68733 4 O -0.00377 0.00774 -0.02058 5 O -0.03243 0.13716 0.33590 6 O 0.01641 -0.00104 -0.04233 7 O -0.01911 -0.00063 -0.04178 8 O -0.00166 -0.02935 0.08123 9 O -0.01122 -0.00389 0.01144 10 O 0.03376 0.00483 -0.01522 11 O -0.02537 0.00624 -0.00872 12 O -0.01261 -0.01208 -0.02595 13 O 0.03842 -0.01860 -0.01670 14 O -0.00436 -0.04848 -0.36015 15 O -0.01088 0.01305 0.48125 16 O -0.46487 -0.00634 -0.69035 17 O 0.47213 -0.00081 -0.69115 18 O -0.00270 -0.01480 -0.00311 19 O -0.03244 -0.14898 0.34511 20 O -0.01454 -0.00049 -0.04436 21 O 0.00293 -0.01129 -0.06915 22 O -0.00344 0.01043 0.02623 23 O -0.01226 -0.01760 0.00015 24 O 0.00691 0.02081 -0.00065 25 O -0.00285 -0.00916 -0.00046 26 O -0.00300 -0.00490 -0.01825 27 O -0.02190 -0.02603 0.00587 28 O 0.02200 0.00044 -0.00305 29 O -0.00560 -0.00093 -0.35032 30 O 0.02083 0.00009 0.49528 31 O -0.46505 0.00588 -0.69046 32 O 0.47151 0.00094 -0.69105 33 O -0.00631 0.00007 0.01036 34 O -0.03231 -0.00926 0.59706 35 O -0.01459 -0.00054 -0.04377 36 O 0.00282 0.00930 -0.06861 37 O 0.01499 -0.00908 0.04715 38 O -0.00996 0.00126 -0.00564 39 O -0.00168 -0.01061 -0.00545 40 O -0.00058 0.00938 -0.00232 41 O -0.05100 -0.00153 0.01973 42 O -0.01850 0.03787 -0.00108 43 O 0.02298 -0.00168 -0.01306 44 O -0.00617 0.00279 1.37809 45 O -0.00687 -0.00231 1.37728 46 O 0.02839 0.00058 1.36191 47 Ru -0.00022 0.01307 1.69887 48 Ru 0.02375 0.00086 -2.34766 49 Ru 0.03247 -0.04354 0.31333 50 Ru 0.02964 0.00101 -0.39881 51 Ru -0.01144 -0.06108 -0.07666 52 Ru 0.01620 0.02523 -0.01847 53 Ru 0.04371 -0.04042 0.04779 54 Ru -0.05273 -0.02603 0.01192 55 Ru -0.00041 -0.01321 1.69842 56 Ru -0.03273 0.02117 -2.29762 57 Ru 0.03078 0.03976 0.31531 58 Ru 0.02844 0.16919 -0.33903 59 Ru -0.01147 0.02725 -0.06161 60 Ru -0.00966 0.01992 -0.02872 61 Ru 0.02242 0.03286 0.05597 62 Ru -0.00335 0.00013 1.70834 63 Ru -0.03207 -0.02241 -2.29934 64 Ru -0.03825 -0.00283 0.38593 65 Ru 0.02817 -0.16637 -0.34112 66 Ru 0.02238 -0.00167 -0.07502 67 Ru -0.00930 -0.04563 -0.02881 68 Ru -0.06338 -0.00599 0.09433 69 O -0.05971 -0.00228 -0.07349 70 O -0.01557 0.01375 -0.07217 71 O 0.00296 -0.01381 -0.06169 72 O -0.00096 -0.00018 0.00732 73 Ni 0.00068 0.07049 -0.02925 74 Ni 0.01242 -0.05266 -0.02369 75 O 0.01939 -0.01121 -0.08138 76 H 0.05458 -0.00812 0.02464 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O ONi O O O O Ru Ni O O O O RuO 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 3.192757 -0.003274 20.164706 ( 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 0.009886 0.030902 23.336116 ( 0.0000, 0.0000, 0.0000) 9 O 3.184925 0.015295 22.701347 ( 0.0000, 0.0000, 0.0000) 10 O 1.238763 1.551909 21.404155 ( 0.0000, 0.0000, 0.0000) 11 O 5.134137 1.550933 21.407467 ( 0.0000, 0.0000, 0.0000) 12 O 0.010555 0.070247 25.788730 ( 0.0000, 0.0000, 0.0000) 13 O 4.437182 1.544387 24.631631 ( 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 3.192770 3.109993 20.165589 ( 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 0.008711 3.072414 23.335871 ( 0.0000, 0.0000, 0.0000) 23 O 3.184664 3.087526 22.702223 ( 0.0000, 0.0000, 0.0000) 24 O 1.239491 4.656684 21.409636 ( 0.0000, 0.0000, 0.0000) 25 O 5.136894 4.657338 21.415058 ( 0.0000, 0.0000, 0.0000) 26 O 0.001885 3.019598 25.787124 ( 0.0000, 0.0000, 0.0000) 27 O 4.438964 4.615365 24.589253 ( 0.0000, 0.0000, 0.0000) 28 O 1.983028 4.638165 24.630173 ( 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 3.188198 6.216326 20.177130 ( 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 0.022345 6.214573 23.339456 ( 0.0000, 0.0000, 0.0000) 38 O 3.204613 6.215459 22.668577 ( 0.0000, 0.0000, 0.0000) 39 O 1.238659 7.774481 21.408726 ( 0.0000, 0.0000, 0.0000) 40 O 5.136628 7.770949 21.414657 ( 0.0000, 0.0000, 0.0000) 41 O -0.112865 6.206952 25.792386 ( 0.0000, 0.0000, 0.0000) 42 O 4.440321 7.812558 24.589922 ( 0.0000, 0.0000, 0.0000) 43 O 1.981548 7.789542 24.625329 ( 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 -0.011665 -0.012671 21.431173 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.179065 1.550766 21.451514 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211792 -0.025084 24.875877 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012142 1.547640 24.681889 ( 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 -0.011480 3.116671 21.430523 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.180389 4.644077 21.439379 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.215174 3.125607 24.870892 ( 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 -0.013267 6.215464 21.475248 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.179827 7.788132 21.439808 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.227933 6.216060 24.665031 ( 0.0000, 0.0000, 0.0000) 69 O 3.202030 6.213711 26.570805 ( 0.0000, 0.0000, 0.0000) 70 O 3.236007 3.049404 26.559753 ( 0.0000, 0.0000, 0.0000) 71 O 3.224696 0.038146 26.562220 ( 0.0000, 0.0000, 0.0000) 72 O 1.982591 1.551786 24.664428 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.009895 7.809459 24.576366 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.009509 4.611382 24.578083 ( 0.0000, 0.0000, 1.1000) 75 O 2.206873 6.183960 27.365128 ( 0.0000, 0.0000, 0.0000) 76 H 0.632044 6.206189 26.446018 ( 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 06:06:37 -2.83 +inf -537.006895 3 1 -0.0000 iter: 2 06:07:43 -3.04 -2.55 -538.718332 3 1 -0.0000 iter: 3 06:08:49 -3.14 -1.93 -537.040980 3 1 -0.0000 iter: 4 06:09:54 -4.06 -2.49 -536.877150 3 1 -0.0000 iter: 5 06:11:00 -4.85 -3.19 -536.869636 3 1 -0.0000 iter: 6 06:12:05 -5.00 -3.36 -536.869771 3 1 -0.0000 iter: 7 06:13:11 -5.72 -3.22 -536.867403 2 1 -0.0000 iter: 8 06:14:17 -5.38 -3.47 -536.865809 2 1 -0.0000 iter: 9 06:15:22 -5.46 -3.60 -536.865502 2 1 +0.0000 iter: 10 06:16:28 -5.58 -3.70 -536.865676 2 1 +0.0000 iter: 11 06:17:34 -5.75 -3.55 -536.865446 2 1 +0.0001 iter: 12 06:18:39 -6.19 -3.74 -536.865288 2 1 +0.0001 iter: 13 06:19:45 -6.02 -3.82 -536.865279 2 1 -0.0000 iter: 14 06:20:50 -5.97 -3.87 -536.865151 2 1 -0.0001 iter: 15 06:21:58 -6.22 -3.96 -536.865363 2 1 -0.0001 iter: 16 06:23:07 -6.13 -3.85 -536.865109 2 1 -0.0001 iter: 17 06:24:13 -5.90 -4.08 -536.865115 2 1 -0.0002 iter: 18 06:25:19 -6.04 -4.19 -536.865081 2 1 -0.0002 Converged after 18 iterations. Dipole moment: (-55.578739, -57.663703, -0.345638) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000144) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000002) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000001) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000002) 27 O ( 0.000000, 0.000000, 0.000002) 28 O ( 0.000000, 0.000000, 0.000002) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000001) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000003) 42 O ( 0.000000, 0.000000, 0.000002) 43 O ( 0.000000, 0.000000, 0.000002) 44 O ( 0.000000, 0.000000, -0.000004) 45 O ( 0.000000, 0.000000, -0.000004) 46 O ( 0.000000, 0.000000, -0.000004) 47 Ru ( 0.000000, 0.000000, 0.000002) 48 Ru ( 0.000000, 0.000000, -0.000015) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, 0.000000) 52 Ru ( 0.000000, 0.000000, 0.000006) 53 Ru ( 0.000000, 0.000000, -0.000004) 54 Ru ( 0.000000, 0.000000, 0.000012) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000014) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000001) 60 Ru ( 0.000000, 0.000000, -0.000009) 61 Ru ( 0.000000, 0.000000, -0.000004) 62 Ru ( 0.000000, 0.000000, 0.000002) 63 Ru ( 0.000000, 0.000000, -0.000015) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, 0.000001) 67 Ru ( 0.000000, 0.000000, -0.000009) 68 Ru ( 0.000000, 0.000000, 0.000039) 69 O ( 0.000000, 0.000000, -0.000027) 70 O ( 0.000000, 0.000000, -0.000002) 71 O ( 0.000000, 0.000000, -0.000002) 72 O ( 0.000000, 0.000000, 0.000001) 73 Ni ( 0.000000, 0.000000, -0.000013) 74 Ni ( 0.000000, 0.000000, -0.000010) 75 O ( 0.000000, 0.000000, -0.000041) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +406.607011 Potential: -568.799938 External: +0.000000 XC: -399.718988 Entropy (-ST): -0.435701 Local: +25.264685 -------------------------- Free energy: -537.082931 Extrapolated: -536.865081 Dipole-layer corrected work functions: 5.705403, 6.754039 eV Spin contamination: 0.000099 electrons Fermi level: -6.22972 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.30332 0.27112 -6.30333 0.27113 0 347 -6.29246 0.25937 -6.29247 0.25938 0 348 -6.27381 0.23573 -6.27382 0.23575 0 349 -6.21853 0.14809 -6.21853 0.14810 1 346 -6.30434 0.27215 -6.30436 0.27216 1 347 -6.27916 0.24295 -6.27918 0.24297 1 348 -6.21597 0.14389 -6.21597 0.14389 1 349 -6.18810 0.10104 -6.18810 0.10105 No gap Forces in eV/Ang: 0 O -0.00366 0.04532 -0.35367 1 O -0.01156 -0.01168 0.48393 2 O -0.44979 0.00022 -0.69277 3 O 0.45456 -0.00001 -0.69288 4 O 0.00567 -0.00324 0.01065 5 O -0.02989 0.13130 0.35610 6 O 0.01703 0.00009 -0.04581 7 O -0.02134 0.00051 -0.04697 8 O 0.01004 -0.02075 0.00612 9 O -0.01049 -0.00219 0.02150 10 O -0.06736 -0.00670 0.03705 11 O -0.01060 -0.00421 0.02359 12 O 0.00341 -0.05495 -0.00140 13 O -0.09003 -0.01553 -0.01229 14 O -0.00428 -0.04911 -0.35287 15 O -0.01126 0.01312 0.48069 16 O -0.45958 -0.00652 -0.69581 17 O 0.46668 -0.00075 -0.69681 18 O 0.00007 -0.01561 0.01196 19 O -0.02845 -0.14257 0.35788 20 O -0.01341 0.00106 -0.04481 21 O 0.00092 -0.01160 -0.07194 22 O 0.01703 0.00981 0.04844 23 O -0.00209 -0.01658 0.00644 24 O -0.06036 -0.01912 0.03391 25 O -0.02667 0.01328 0.03343 26 O 0.00436 0.04832 -0.00950 27 O 0.04112 0.01181 -0.01864 28 O -0.00158 -0.01737 -0.00302 29 O -0.00497 0.00026 -0.34370 30 O 0.02024 -0.00014 0.49661 31 O -0.45977 0.00601 -0.69596 32 O 0.46610 0.00075 -0.69664 33 O 0.01402 -0.00519 0.00298 34 O -0.03839 -0.00990 0.59431 35 O -0.01334 -0.00289 -0.04537 36 O 0.00082 0.00839 -0.07266 37 O 0.00684 -0.01912 -0.13020 38 O 0.02405 -0.00214 -0.03328 39 O -0.04629 0.01150 0.03979 40 O -0.02922 -0.00755 0.03252 41 O -0.01309 0.01673 0.06930 42 O 0.00570 -0.01211 -0.00920 43 O -0.00911 0.01242 0.00168 44 O -0.00700 0.00239 1.36837 45 O -0.00717 -0.00159 1.36745 46 O 0.02953 0.00028 1.35128 47 Ru 0.00003 0.01280 1.71238 48 Ru 0.02388 0.00010 -2.34952 49 Ru 0.03410 -0.04369 0.29580 50 Ru 0.03029 0.00050 -0.38635 51 Ru -0.00093 0.00606 -0.12610 52 Ru 0.05681 0.04490 -0.04689 53 Ru 0.03850 -0.03611 -0.13968 54 Ru 0.11275 -0.00522 -0.06208 55 Ru -0.00017 -0.01329 1.71141 56 Ru -0.03297 0.02085 -2.29923 57 Ru 0.03215 0.03896 0.30920 58 Ru 0.02795 0.16700 -0.33178 59 Ru 0.00856 -0.00204 -0.12148 60 Ru 0.05953 0.02735 0.01064 61 Ru -0.02307 0.06853 0.00329 62 Ru -0.00326 0.00039 1.72309 63 Ru -0.03190 -0.02182 -2.30165 64 Ru -0.03599 -0.00208 0.37865 65 Ru 0.02750 -0.16308 -0.33308 66 Ru 0.00418 -0.01294 -0.03684 67 Ru 0.05120 -0.04287 -0.00511 68 Ru -0.00653 -0.02120 -0.10045 69 O 0.08597 -0.00228 -0.02746 70 O 0.01031 -0.02999 0.00260 71 O 0.00717 0.00883 0.12957 72 O -0.05097 -0.02157 -0.02285 73 Ni -0.00925 0.05870 0.06771 74 Ni 0.00177 -0.04907 0.03686 75 O -0.07257 0.00258 0.08842 76 H 0.01511 -0.01125 -0.02892 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O ONi O O O O Ru Ni O O O O RuO 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 3.192922 -0.003214 20.165599 ( 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 0.010585 0.029696 23.334658 ( 0.0000, 0.0000, 0.0000) 9 O 3.185124 0.015459 22.701730 ( 0.0000, 0.0000, 0.0000) 10 O 1.236630 1.551798 21.405843 ( 0.0000, 0.0000, 0.0000) 11 O 5.134061 1.550877 21.408403 ( 0.0000, 0.0000, 0.0000) 12 O 0.011337 0.069421 25.787249 ( 0.0000, 0.0000, 0.0000) 13 O 4.434500 1.544958 24.631589 ( 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 3.192824 3.109859 20.165927 ( 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 0.009509 3.073536 23.336562 ( 0.0000, 0.0000, 0.0000) 23 O 3.185121 3.087828 22.702508 ( 0.0000, 0.0000, 0.0000) 24 O 1.238457 4.655184 21.410368 ( 0.0000, 0.0000, 0.0000) 25 O 5.136621 4.657791 21.415844 ( 0.0000, 0.0000, 0.0000) 26 O 0.002198 3.021041 25.786243 ( 0.0000, 0.0000, 0.0000) 27 O 4.439640 4.616493 24.588318 ( 0.0000, 0.0000, 0.0000) 28 O 1.981737 4.638340 24.630468 ( 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 3.188834 6.216205 20.177205 ( 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 0.022779 6.213900 23.336031 ( 0.0000, 0.0000, 0.0000) 38 O 3.205554 6.215413 22.667249 ( 0.0000, 0.0000, 0.0000) 39 O 1.238030 7.775428 21.409783 ( 0.0000, 0.0000, 0.0000) 40 O 5.136382 7.770635 21.415468 ( 0.0000, 0.0000, 0.0000) 41 O -0.115467 6.207289 25.792873 ( 0.0000, 0.0000, 0.0000) 42 O 4.440432 7.811060 24.589518 ( 0.0000, 0.0000, 0.0000) 43 O 1.980444 7.789233 24.626109 ( 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 -0.012003 -0.012112 21.428810 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.179559 1.551628 21.451211 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211827 -0.025528 24.874643 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014808 1.547932 24.679075 ( 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 -0.011722 3.116394 21.428822 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.181697 4.644101 21.440112 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213682 3.127194 24.872305 ( 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 -0.012996 6.215209 21.474422 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.181001 7.788221 21.440230 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.227529 6.215657 24.662240 ( 0.0000, 0.0000, 0.0000) 69 O 3.201494 6.213086 26.573763 ( 0.0000, 0.0000, 0.0000) 70 O 3.236956 3.047845 26.561544 ( 0.0000, 0.0000, 0.0000) 71 O 3.224274 0.038544 26.564356 ( 0.0000, 0.0000, 0.0000) 72 O 1.981786 1.551605 24.663016 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.009154 7.809305 24.578461 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.008688 4.611566 24.579529 ( 0.0000, 0.0000, 1.1000) 75 O 2.204997 6.184819 27.369613 ( 0.0000, 0.0000, 0.0000) 76 H 0.629799 6.206063 26.444471 ( 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 06:27:39 -3.19 +inf -536.890193 3 1 -0.0002 iter: 2 06:28:45 -3.95 -2.91 -536.899538 3 1 -0.0003 iter: 3 06:29:50 -4.17 -2.83 -536.915493 3 1 -0.0002 iter: 4 06:30:56 -4.57 -2.78 -536.870434 3 1 -0.0002 iter: 5 06:32:01 -5.35 -3.36 -536.868428 3 1 -0.0002 iter: 6 06:33:07 -5.50 -3.58 -536.867789 2 1 -0.0003 iter: 7 06:34:12 -5.97 -3.68 -536.867905 2 1 -0.0001 iter: 8 06:35:18 -5.94 -3.56 -536.867484 2 1 -0.0000 iter: 9 06:36:24 -5.95 -3.79 -536.867195 2 1 -0.0001 iter: 10 06:37:29 -6.16 -3.92 -536.867161 2 1 -0.0000 iter: 11 06:38:34 -6.43 -4.01 -536.867258 2 1 -0.0001 Converged after 11 iterations. Dipole moment: (-55.653392, -57.585947, -0.351015) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000067) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000002) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000001) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000002) 27 O ( 0.000000, 0.000000, 0.000002) 28 O ( 0.000000, 0.000000, 0.000003) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000001) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000001) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000002) 42 O ( 0.000000, 0.000000, 0.000002) 43 O ( 0.000000, 0.000000, 0.000003) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000002) 48 Ru ( 0.000000, 0.000000, 0.000002) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, 0.000000) 52 Ru ( 0.000000, 0.000000, 0.000002) 53 Ru ( 0.000000, 0.000000, -0.000004) 54 Ru ( 0.000000, 0.000000, 0.000013) 55 Ru ( 0.000000, 0.000000, 0.000002) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, 0.000001) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000000) 60 Ru ( 0.000000, 0.000000, -0.000011) 61 Ru ( 0.000000, 0.000000, -0.000003) 62 Ru ( 0.000000, 0.000000, 0.000003) 63 Ru ( 0.000000, 0.000000, -0.000002) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, 0.000002) 67 Ru ( 0.000000, 0.000000, -0.000011) 68 Ru ( 0.000000, 0.000000, 0.000055) 69 O ( 0.000000, 0.000000, -0.000030) 70 O ( 0.000000, 0.000000, -0.000001) 71 O ( 0.000000, 0.000000, -0.000001) 72 O ( 0.000000, 0.000000, 0.000001) 73 Ni ( 0.000000, 0.000000, -0.000014) 74 Ni ( 0.000000, 0.000000, -0.000011) 75 O ( 0.000000, 0.000000, -0.000046) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +406.277814 Potential: -568.610572 External: +0.000000 XC: -399.603503 Entropy (-ST): -0.435153 Local: +25.286579 -------------------------- Free energy: -537.084835 Extrapolated: -536.867258 Dipole-layer corrected work functions: 5.702934, 6.767884 eV Spin contamination: 0.000125 electrons Fermi level: -6.23541 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.30833 0.27043 -6.30833 0.27043 0 347 -6.29878 0.26010 -6.29878 0.26010 0 348 -6.27959 0.23586 -6.27959 0.23586 0 349 -6.22079 0.14247 -6.22079 0.14247 1 346 -6.31085 0.27296 -6.31085 0.27297 1 347 -6.28488 0.24299 -6.28489 0.24300 1 348 -6.22269 0.14557 -6.22269 0.14557 1 349 -6.19440 0.10191 -6.19440 0.10191 No gap Forces in eV/Ang: 0 O -0.00302 0.04735 -0.34744 1 O -0.01070 -0.01195 0.48459 2 O -0.44945 0.00015 -0.69052 3 O 0.45422 -0.00009 -0.69025 4 O -0.00323 0.00175 0.02319 5 O -0.02994 0.13404 0.37713 6 O 0.01599 -0.00060 -0.03950 7 O -0.01936 -0.00040 -0.03819 8 O -0.00542 -0.00952 0.02779 9 O -0.00905 -0.02031 0.05937 10 O -0.10333 -0.00317 0.03643 11 O -0.03764 -0.00463 0.02524 12 O -0.00495 -0.09959 -0.03964 13 O -0.14061 -0.02566 -0.01145 14 O -0.00396 -0.05039 -0.34723 15 O -0.01035 0.01265 0.48242 16 O -0.45932 -0.00650 -0.69337 17 O 0.46644 -0.00081 -0.69416 18 O -0.00688 -0.04122 0.02242 19 O -0.03052 -0.14615 0.37763 20 O -0.01500 -0.00044 -0.04074 21 O 0.00265 -0.01051 -0.06326 22 O -0.00078 -0.00783 0.09733 23 O 0.00313 0.00141 -0.00698 24 O -0.07948 -0.03914 0.01355 25 O -0.04888 0.01516 0.01724 26 O -0.00653 0.08802 -0.02150 27 O 0.03108 0.03299 -0.00839 28 O 0.00046 -0.00619 0.00933 29 O -0.00486 -0.00024 -0.33664 30 O 0.02143 0.00010 0.49652 31 O -0.45944 0.00610 -0.69361 32 O 0.46576 0.00088 -0.69419 33 O 0.00338 -0.00293 0.00163 34 O -0.03012 -0.00924 0.60592 35 O -0.01451 -0.00107 -0.03998 36 O 0.00183 0.00808 -0.06263 37 O 0.02683 -0.04081 -0.13445 38 O 0.00519 -0.00930 -0.01404 39 O -0.05514 0.02162 0.02062 40 O -0.04756 -0.00642 0.01633 41 O -0.00332 0.02163 0.06625 42 O 0.00815 -0.02057 0.00184 43 O -0.02287 -0.01689 0.00965 44 O -0.00659 0.00286 1.37714 45 O -0.00705 -0.00228 1.37621 46 O 0.02919 0.00049 1.36085 47 Ru -0.00013 0.01312 1.71371 48 Ru 0.02353 0.00067 -2.33264 49 Ru 0.03078 -0.04352 0.30968 50 Ru 0.03059 0.00156 -0.39636 51 Ru -0.00003 -0.03688 -0.04481 52 Ru 0.02408 0.01797 -0.00739 53 Ru 0.03156 -0.02136 -0.01598 54 Ru -0.01619 -0.02054 0.04641 55 Ru -0.00036 -0.01326 1.71317 56 Ru -0.03334 0.02111 -2.28240 57 Ru 0.02907 0.03885 0.31765 58 Ru 0.02992 0.16937 -0.33258 59 Ru 0.00245 0.02039 -0.05067 60 Ru -0.00061 0.01611 -0.01886 61 Ru 0.01771 0.02035 0.00643 62 Ru -0.00345 0.00010 1.72344 63 Ru -0.03264 -0.02234 -2.28445 64 Ru -0.04182 -0.00256 0.38960 65 Ru 0.02973 -0.16650 -0.33264 66 Ru 0.01242 0.00074 -0.02130 67 Ru -0.00386 -0.03747 -0.01743 68 Ru -0.03559 -0.00167 0.07498 69 O 0.12700 0.01139 0.01659 70 O 0.02570 -0.04482 -0.00329 71 O 0.00232 0.00131 0.06615 72 O -0.12691 -0.01433 -0.01247 73 Ni -0.00237 0.06602 0.01272 74 Ni 0.00206 -0.05638 -0.00084 75 O -0.06078 -0.00389 0.08403 76 H 0.02914 -0.00838 -0.00434 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O ONi O O O Ru ONi 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 3.193249 -0.002885 20.168622 ( 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 0.012495 0.025348 23.331399 ( 0.0000, 0.0000, 0.0000) 9 O 3.185604 0.015451 22.704494 ( 0.0000, 0.0000, 0.0000) 10 O 1.227870 1.551520 21.411668 ( 0.0000, 0.0000, 0.0000) 11 O 5.132478 1.550699 21.411735 ( 0.0000, 0.0000, 0.0000) 12 O 0.013648 0.064096 25.780788 ( 0.0000, 0.0000, 0.0000) 13 O 4.423081 1.546155 24.630889 ( 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 3.192771 3.108229 20.167248 ( 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 0.011714 3.076990 23.341386 ( 0.0000, 0.0000, 0.0000) 23 O 3.186660 3.089036 22.702600 ( 0.0000, 0.0000, 0.0000) 24 O 1.233694 4.649635 21.412446 ( 0.0000, 0.0000, 0.0000) 25 O 5.134459 4.659379 21.418231 ( 0.0000, 0.0000, 0.0000) 26 O 0.002842 3.027934 25.782549 ( 0.0000, 0.0000, 0.0000) 27 O 4.442125 4.620473 24.585311 ( 0.0000, 0.0000, 0.0000) 28 O 1.977555 4.639188 24.631731 ( 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 3.190729 6.215852 20.177410 ( 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 0.025068 6.210606 23.323282 ( 0.0000, 0.0000, 0.0000) 38 O 3.208211 6.215006 22.662644 ( 0.0000, 0.0000, 0.0000) 39 O 1.235082 7.778838 21.413019 ( 0.0000, 0.0000, 0.0000) 40 O 5.134432 7.769785 21.417916 ( 0.0000, 0.0000, 0.0000) 41 O -0.123057 6.208811 25.794979 ( 0.0000, 0.0000, 0.0000) 42 O 4.441075 7.806581 24.588414 ( 0.0000, 0.0000, 0.0000) 43 O 1.976250 7.787229 24.628959 ( 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 -0.013355 -0.011140 21.423245 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.180229 1.553795 21.451392 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211462 -0.026875 24.872668 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.020738 1.548245 24.671708 ( 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 -0.012856 3.115763 21.425132 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.184553 4.643708 21.441778 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.209688 3.131185 24.876015 ( 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 -0.012016 6.214570 21.472650 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.183460 7.788544 21.441180 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.225411 6.214679 24.655785 ( 0.0000, 0.0000, 0.0000) 69 O 3.201604 6.211432 26.583989 ( 0.0000, 0.0000, 0.0000) 70 O 3.240644 3.041841 26.567241 ( 0.0000, 0.0000, 0.0000) 71 O 3.222786 0.039706 26.571166 ( 0.0000, 0.0000, 0.0000) 72 O 1.975990 1.551107 24.658073 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.006742 7.808904 24.584263 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.005897 4.611697 24.583410 ( 0.0000, 0.0000, 1.1000) 75 O 2.198705 6.187606 27.384733 ( 0.0000, 0.0000, 0.0000) 76 H 0.623030 6.205452 26.439570 ( 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 06:40:55 -2.07 +inf -549.099774 4 1 +0.0000 iter: 2 06:42:01 -1.12 -1.54 -715.174599 36 1 +0.0000 iter: 3 06:43:06 -1.46 -1.07 -541.726502 33 1 -0.0000 iter: 4 06:44:12 -1.87 -1.79 -537.157048 4 1 -0.0000 iter: 5 06:45:17 -2.20 -2.43 -537.047218 3 1 -0.0000 iter: 6 06:46:23 -2.99 -2.44 -536.909742 3 1 -0.0000 iter: 7 06:47:28 -3.44 -2.72 -536.872017 3 1 -0.0000 iter: 8 06:48:34 -3.65 -2.98 -536.863630 3 1 -0.0000 iter: 9 06:49:39 -4.04 -2.98 -536.854831 3 1 -0.0000 iter: 10 06:50:45 -4.38 -3.18 -536.854086 2 1 -0.0000 iter: 11 06:51:50 -4.54 -3.21 -536.855465 2 1 -0.0000 iter: 12 06:52:56 -4.66 -3.18 -536.852284 3 1 -0.0000 iter: 13 06:54:01 -4.81 -3.31 -536.852011 2 1 -0.0000 iter: 14 06:55:07 -4.92 -3.31 -536.850265 3 1 -0.0000 iter: 15 06:56:12 -5.34 -3.43 -536.851056 2 1 -0.0000 iter: 16 06:57:18 -5.39 -3.36 -536.849574 3 1 -0.0000 iter: 17 06:58:24 -5.35 -3.51 -536.849522 2 1 -0.0001 iter: 18 06:59:29 -5.39 -3.54 -536.848933 3 1 -0.0001 iter: 19 07:00:35 -5.57 -3.64 -536.849258 2 1 -0.0000 iter: 20 07:01:41 -5.65 -3.62 -536.848786 3 1 +0.0000 iter: 21 07:02:46 -5.59 -3.74 -536.848702 2 1 +0.0000 iter: 22 07:03:52 -5.69 -3.78 -536.848624 2 1 -0.0000 iter: 23 07:04:57 -6.34 -3.73 -536.848836 2 1 -0.0000 iter: 24 07:06:03 -6.21 -3.77 -536.848560 2 1 -0.0000 iter: 25 07:07:08 -5.99 -3.82 -536.848543 2 1 -0.0000 iter: 26 07:08:14 -6.18 -3.83 -536.848552 2 1 -0.0000 iter: 27 07:09:20 -6.06 -3.82 -536.850136 2 1 -0.0000 iter: 28 07:10:26 -5.74 -3.52 -536.848541 2 1 +0.0000 iter: 29 07:11:31 -5.89 -3.92 -536.848554 2 1 -0.0000 iter: 30 07:12:37 -6.05 -3.99 -536.848566 2 1 +0.0000 iter: 31 07:13:42 -5.80 -4.10 -536.849158 2 1 -0.0000 iter: 32 07:14:48 -6.14 -3.87 -536.848598 2 1 +0.0000 iter: 33 07:15:54 -6.73 -4.30 -536.848686 2 1 -0.0000 Converged after 33 iterations. Dipole moment: (-55.803338, -57.065432, -0.360762) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000008) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000005) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000001) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000005) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000001) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000001) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, 0.000003) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000004) 52 Ru ( 0.000000, 0.000000, -0.000002) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, 0.000026) 55 Ru ( 0.000000, 0.000000, -0.000001) 56 Ru ( 0.000000, 0.000000, -0.000000) 57 Ru ( 0.000000, 0.000000, 0.000001) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, -0.000004) 60 Ru ( 0.000000, 0.000000, -0.000006) 61 Ru ( 0.000000, 0.000000, -0.000001) 62 Ru ( 0.000000, 0.000000, -0.000002) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, 0.000002) 67 Ru ( 0.000000, 0.000000, -0.000006) 68 Ru ( 0.000000, 0.000000, 0.000030) 69 O ( 0.000000, 0.000000, -0.000014) 70 O ( 0.000000, 0.000000, 0.000000) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, -0.000006) 74 Ni ( 0.000000, 0.000000, -0.000005) 75 O ( 0.000000, 0.000000, -0.000022) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +403.469540 Potential: -566.258752 External: +0.000000 XC: -399.141449 Entropy (-ST): -0.434727 Local: +25.299338 -------------------------- Free energy: -537.066050 Extrapolated: -536.848686 Dipole-layer corrected work functions: 5.706734, 6.801254 eV Spin contamination: 0.000099 electrons Fermi level: -6.25399 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.32638 0.26988 -6.32638 0.26988 0 347 -6.31713 0.25983 -6.31712 0.25982 0 348 -6.30038 0.23887 -6.30038 0.23887 0 349 -6.23461 0.13476 -6.23461 0.13476 1 346 -6.32996 0.27348 -6.32997 0.27348 1 347 -6.30374 0.24335 -6.30374 0.24336 1 348 -6.24057 0.14442 -6.24057 0.14442 1 349 -6.21362 0.10281 -6.21362 0.10281 No gap Forces in eV/Ang: 0 O -0.00319 0.05046 -0.34891 1 O -0.01039 -0.01372 0.48767 2 O -0.44755 -0.00000 -0.69952 3 O 0.45258 -0.00039 -0.69996 4 O -0.01748 0.01744 -0.05303 5 O -0.03615 0.14768 0.31029 6 O 0.01791 -0.00243 -0.03810 7 O -0.01812 -0.00148 -0.03793 8 O -0.00757 0.02469 0.08874 9 O -0.02504 -0.00694 -0.01060 10 O 0.19654 0.01436 -0.08755 11 O 0.00058 0.00976 -0.06065 12 O -0.02224 0.07518 0.01816 13 O 0.27959 -0.01457 -0.01401 14 O -0.00382 -0.05073 -0.34802 15 O -0.00987 0.01250 0.48836 16 O -0.45720 -0.00630 -0.70289 17 O 0.46469 -0.00086 -0.70387 18 O -0.00764 0.00778 -0.02148 19 O -0.03733 -0.15935 0.33086 20 O -0.01353 -0.00161 -0.03960 21 O 0.00384 -0.01195 -0.06486 22 O -0.03509 -0.03894 -0.09545 23 O -0.03104 -0.00692 0.02349 24 O 0.14420 0.07954 -0.04564 25 O 0.05215 -0.02941 -0.04011 26 O -0.01503 -0.09332 0.02662 27 O -0.11770 -0.05187 0.04226 28 O 0.07410 0.01210 -0.01209 29 O -0.00682 -0.00269 -0.33492 30 O 0.01946 0.00033 0.50050 31 O -0.45764 0.00590 -0.70290 32 O 0.46415 0.00134 -0.70381 33 O -0.02235 0.00561 0.01305 34 O -0.03123 -0.00721 0.59339 35 O -0.01386 0.00103 -0.03913 36 O 0.00409 0.01042 -0.06454 37 O -0.01187 -0.00212 0.31599 38 O -0.05010 0.00233 0.08244 39 O 0.10117 -0.03895 -0.06796 40 O 0.04963 0.00667 -0.04329 41 O -0.15888 -0.03089 -0.08098 42 O -0.05624 0.05647 0.01515 43 O 0.08400 -0.01049 -0.03322 44 O -0.00532 0.00329 1.36325 45 O -0.00668 -0.00284 1.36217 46 O 0.02783 0.00115 1.34603 47 Ru -0.00047 0.01353 1.70171 48 Ru 0.02266 0.00246 -2.35078 49 Ru 0.03032 -0.04409 0.32755 50 Ru 0.02839 0.00260 -0.41228 51 Ru -0.04420 -0.09744 0.04650 52 Ru -0.05277 -0.03486 0.03971 53 Ru -0.02314 0.00383 0.32951 54 Ru -0.23478 -0.02361 0.07854 55 Ru -0.00062 -0.01346 1.70177 56 Ru -0.03233 0.02170 -2.30234 57 Ru 0.02724 0.03591 0.31593 58 Ru 0.02740 0.18117 -0.35043 59 Ru -0.06198 0.04093 0.07508 60 Ru -0.08743 0.00393 -0.05528 61 Ru 0.03290 -0.06250 0.09379 62 Ru -0.00334 -0.00006 1.70924 63 Ru -0.03208 -0.02371 -2.30250 64 Ru -0.03411 -0.00193 0.38598 65 Ru 0.02687 -0.18120 -0.35635 66 Ru -0.03917 0.00247 -0.13841 67 Ru -0.07211 -0.01957 -0.02595 68 Ru -0.06233 0.02206 0.31637 69 O -0.31590 0.00344 -0.00617 70 O -0.04493 0.08973 -0.16449 71 O 0.00602 -0.03236 -0.37533 72 O 0.12205 0.01901 0.05974 73 Ni 0.01499 0.04173 -0.15373 74 Ni 0.02342 -0.03172 -0.09661 75 O 0.31049 -0.01848 -0.34344 76 H 0.15311 0.00009 0.13429 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O ONi O O O O Ru 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 3.192960 -0.003135 20.166243 ( 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 0.010946 0.028798 23.334351 ( 0.0000, 0.0000, 0.0000) 9 O 3.185067 0.015315 22.702752 ( 0.0000, 0.0000, 0.0000) 10 O 1.234315 1.551729 21.407153 ( 0.0000, 0.0000, 0.0000) 11 O 5.133467 1.550813 21.409173 ( 0.0000, 0.0000, 0.0000) 12 O 0.011765 0.067462 25.785759 ( 0.0000, 0.0000, 0.0000) 13 O 4.431497 1.544937 24.631267 ( 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 3.192757 3.109197 20.166297 ( 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 0.009912 3.074045 23.338166 ( 0.0000, 0.0000, 0.0000) 23 O 3.185396 3.088033 22.702400 ( 0.0000, 0.0000, 0.0000) 24 O 1.237036 4.653941 21.410860 ( 0.0000, 0.0000, 0.0000) 25 O 5.135821 4.658212 21.416435 ( 0.0000, 0.0000, 0.0000) 26 O 0.002254 3.023179 25.785412 ( 0.0000, 0.0000, 0.0000) 27 O 4.440323 4.617382 24.587686 ( 0.0000, 0.0000, 0.0000) 28 O 1.981046 4.638458 24.630734 ( 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 3.189249 6.216122 20.177266 ( 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 0.023365 6.212833 23.332749 ( 0.0000, 0.0000, 0.0000) 38 O 3.206087 6.215250 22.666277 ( 0.0000, 0.0000, 0.0000) 39 O 1.237127 7.776185 21.410539 ( 0.0000, 0.0000, 0.0000) 40 O 5.135612 7.770429 21.416065 ( 0.0000, 0.0000, 0.0000) 41 O -0.117109 6.207779 25.793734 ( 0.0000, 0.0000, 0.0000) 42 O 4.440617 7.810232 24.589347 ( 0.0000, 0.0000, 0.0000) 43 O 1.979554 7.788678 24.626702 ( 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 -0.012421 -0.012047 21.427695 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.179710 1.552041 21.451363 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211660 -0.025853 24.874318 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015847 1.547855 24.677759 ( 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 -0.012092 3.116297 21.428051 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.182223 4.644057 21.440353 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.212890 3.127904 24.872832 ( 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 -0.013008 6.215027 21.473953 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.181429 7.788092 21.440358 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.227040 6.215465 24.661246 ( 0.0000, 0.0000, 0.0000) 69 O 3.202087 6.212857 26.576053 ( 0.0000, 0.0000, 0.0000) 70 O 3.237821 3.046437 26.562493 ( 0.0000, 0.0000, 0.0000) 71 O 3.224010 0.038800 26.565930 ( 0.0000, 0.0000, 0.0000) 72 O 1.979778 1.551409 24.661919 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.008650 7.809563 24.579622 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.008145 4.611196 24.580233 ( 0.0000, 0.0000, 1.1000) 75 O 2.203985 6.185368 27.372825 ( 0.0000, 0.0000, 0.0000) 76 H 0.628955 6.205845 26.443600 ( 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 07:18:15 -2.47 +inf -537.266867 3 1 -0.0000 iter: 2 07:19:21 -2.63 -2.33 -541.531534 3 1 -0.0000 iter: 3 07:20:26 -2.70 -1.72 -537.737869 4 1 -0.0000 iter: 4 07:21:32 -3.61 -2.14 -536.954901 3 1 -0.0000 iter: 5 07:22:37 -4.17 -2.72 -536.892917 3 1 -0.0000 iter: 6 07:23:43 -4.14 -2.98 -536.904383 3 1 -0.0000 iter: 7 07:24:49 -4.96 -2.77 -536.875325 3 1 -0.0000 iter: 8 07:25:54 -5.07 -3.12 -536.872909 2 1 -0.0000 iter: 9 07:27:00 -4.87 -3.14 -536.868505 2 1 -0.0000 iter: 10 07:28:07 -5.19 -3.39 -536.868193 3 1 -0.0000 iter: 11 07:29:12 -5.22 -3.40 -536.868543 3 1 -0.0000 iter: 12 07:30:18 -5.71 -3.39 -536.867311 2 1 -0.0000 iter: 13 07:31:24 -5.39 -3.55 -536.867469 3 1 -0.0000 iter: 14 07:32:30 -5.36 -3.54 -536.867196 2 1 -0.0000 iter: 15 07:33:36 -5.45 -3.60 -536.866910 2 1 -0.0001 iter: 16 07:34:42 -5.34 -3.75 -536.866946 2 1 -0.0000 iter: 17 07:35:47 -5.39 -3.75 -536.866781 2 1 -0.0001 iter: 18 07:36:53 -6.13 -3.69 -536.866563 2 1 -0.0001 iter: 19 07:37:59 -6.06 -3.99 -536.866389 2 1 -0.0001 iter: 20 07:39:04 -6.44 -4.05 -536.866385 2 1 -0.0001 Converged after 20 iterations. Dipole moment: (-55.650690, -57.414619, -0.351888) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000043) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000008) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000001) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000008) 27 O ( 0.000000, 0.000000, 0.000002) 28 O ( 0.000000, 0.000000, 0.000002) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000001) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000002) 42 O ( 0.000000, 0.000000, 0.000002) 43 O ( 0.000000, 0.000000, 0.000002) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, -0.000003) 48 Ru ( 0.000000, 0.000000, 0.000001) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, 0.000002) 51 Ru ( 0.000000, 0.000000, -0.000006) 52 Ru ( 0.000000, 0.000000, -0.000002) 53 Ru ( 0.000000, 0.000000, -0.000002) 54 Ru ( 0.000000, 0.000000, 0.000039) 55 Ru ( 0.000000, 0.000000, -0.000003) 56 Ru ( 0.000000, 0.000000, -0.000002) 57 Ru ( 0.000000, 0.000000, 0.000001) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, -0.000006) 60 Ru ( 0.000000, 0.000000, -0.000009) 61 Ru ( 0.000000, 0.000000, -0.000002) 62 Ru ( 0.000000, 0.000000, -0.000005) 63 Ru ( 0.000000, 0.000000, -0.000002) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, 0.000002) 67 Ru ( 0.000000, 0.000000, -0.000009) 68 Ru ( 0.000000, 0.000000, 0.000049) 69 O ( 0.000000, 0.000000, -0.000024) 70 O ( 0.000000, 0.000000, 0.000000) 71 O ( 0.000000, 0.000000, 0.000000) 72 O ( 0.000000, 0.000000, 0.000001) 73 Ni ( 0.000000, 0.000000, -0.000011) 74 Ni ( 0.000000, 0.000000, -0.000011) 75 O ( 0.000000, 0.000000, -0.000038) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +405.133260 Potential: -567.589757 External: +0.000000 XC: -399.463168 Entropy (-ST): -0.435060 Local: +25.270810 -------------------------- Free energy: -537.083915 Extrapolated: -536.866385 Dipole-layer corrected work functions: 5.705485, 6.773083 eV Spin contamination: 0.000147 electrons Fermi level: -6.23928 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.31285 0.27109 -6.31285 0.27109 0 347 -6.30209 0.25945 -6.30209 0.25945 0 348 -6.28459 0.23741 -6.28460 0.23741 0 349 -6.22489 0.14284 -6.22489 0.14285 1 346 -6.31431 0.27256 -6.31432 0.27256 1 347 -6.28886 0.24313 -6.28886 0.24313 1 348 -6.22537 0.14363 -6.22537 0.14363 1 349 -6.19817 0.10177 -6.19818 0.10177 No gap Forces in eV/Ang: 0 O -0.00366 0.04874 -0.35216 1 O -0.01107 -0.01249 0.48368 2 O -0.45161 0.00013 -0.69165 3 O 0.45650 -0.00017 -0.69194 4 O -0.00162 0.00369 -0.02460 5 O -0.03244 0.13710 0.32671 6 O 0.01626 -0.00089 -0.04382 7 O -0.01877 -0.00020 -0.04464 8 O 0.00234 0.00129 0.04487 9 O -0.01406 0.00284 -0.00726 10 O 0.08252 0.00204 -0.01884 11 O 0.00206 0.00290 -0.01642 12 O -0.00657 0.01747 0.00914 13 O 0.11082 -0.01075 -0.00303 14 O -0.00425 -0.05121 -0.35118 15 O -0.01067 0.01296 0.48264 16 O -0.46121 -0.00632 -0.69493 17 O 0.46847 -0.00077 -0.69588 18 O -0.00009 0.00488 -0.00561 19 O -0.03143 -0.14837 0.33702 20 O -0.01474 0.00010 -0.04367 21 O 0.00335 -0.01181 -0.07042 22 O -0.00304 -0.01117 -0.03393 23 O -0.01448 -0.01888 0.01545 24 O 0.04569 0.03139 -0.00373 25 O 0.02158 -0.01136 -0.00151 26 O -0.00015 -0.03852 0.00539 27 O -0.03081 -0.03008 0.01399 28 O 0.02810 -0.00388 -0.00752 29 O -0.00587 -0.00092 -0.33976 30 O 0.01991 -0.00003 0.49723 31 O -0.46152 0.00585 -0.69504 32 O 0.46793 0.00098 -0.69579 33 O -0.00250 -0.00015 0.00930 34 O -0.03654 -0.00876 0.59327 35 O -0.01489 -0.00139 -0.04374 36 O 0.00352 0.00924 -0.07060 37 O -0.00204 0.00499 0.11413 38 O -0.00453 0.00287 0.00963 39 O 0.02692 -0.01732 -0.00976 40 O 0.01916 0.00147 -0.00346 41 O -0.05618 -0.01157 0.01361 42 O -0.02055 0.02794 0.00327 43 O 0.03627 0.00944 -0.01394 44 O -0.00628 0.00275 1.36569 45 O -0.00699 -0.00205 1.36470 46 O 0.02895 0.00066 1.34878 47 Ru -0.00028 0.01326 1.71684 48 Ru 0.02358 0.00108 -2.35026 49 Ru 0.03289 -0.04379 0.30464 50 Ru 0.02935 0.00128 -0.40359 51 Ru -0.01167 -0.03668 -0.04904 52 Ru 0.01661 0.01743 -0.01092 53 Ru 0.02219 -0.01680 0.06004 54 Ru -0.01294 -0.01072 -0.04705 55 Ru -0.00047 -0.01355 1.71623 56 Ru -0.03264 0.02130 -2.30085 57 Ru 0.03034 0.03675 0.30725 58 Ru 0.02792 0.17514 -0.34442 59 Ru -0.01107 0.01517 -0.03434 60 Ru 0.00415 0.01102 -0.00932 61 Ru 0.00467 0.01257 0.03365 62 Ru -0.00325 0.00023 1.72601 63 Ru -0.03190 -0.02272 -2.30251 64 Ru -0.03445 -0.00190 0.37771 65 Ru 0.02735 -0.17279 -0.34742 66 Ru -0.00277 -0.00682 -0.06802 67 Ru 0.00378 -0.02641 -0.01215 68 Ru -0.02776 -0.00327 0.05496 69 O -0.09689 0.00068 -0.03457 70 O -0.01860 0.02294 -0.07020 71 O 0.00514 -0.01514 -0.10625 72 O 0.06560 -0.00160 0.02499 73 Ni 0.00225 0.05009 -0.02086 74 Ni 0.01139 -0.04205 -0.01566 75 O 0.08530 -0.00748 -0.11023 76 H 0.06317 -0.00536 0.03116 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O ONi O O O O Ru Ni O O O O RuO 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 3.192901 -0.003307 20.165167 ( 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 0.010297 0.030439 23.335641 ( 0.0000, 0.0000, 0.0000) 9 O 3.184778 0.015301 22.702026 ( 0.0000, 0.0000, 0.0000) 10 O 1.237297 1.551763 21.405326 ( 0.0000, 0.0000, 0.0000) 11 O 5.133969 1.550828 21.408099 ( 0.0000, 0.0000, 0.0000) 12 O 0.010973 0.068684 25.788047 ( 0.0000, 0.0000, 0.0000) 13 O 4.435317 1.544333 24.631570 ( 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 3.192791 3.109651 20.165934 ( 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 0.009221 3.072596 23.336695 ( 0.0000, 0.0000, 0.0000) 23 O 3.184847 3.087431 22.702425 ( 0.0000, 0.0000, 0.0000) 24 O 1.238438 4.655818 21.410270 ( 0.0000, 0.0000, 0.0000) 25 O 5.136428 4.657728 21.415774 ( 0.0000, 0.0000, 0.0000) 26 O 0.002078 3.021126 25.786698 ( 0.0000, 0.0000, 0.0000) 27 O 4.439734 4.615972 24.588777 ( 0.0000, 0.0000, 0.0000) 28 O 1.982606 4.638021 24.630264 ( 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 3.188671 6.216216 20.177220 ( 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 0.022591 6.213882 23.336989 ( 0.0000, 0.0000, 0.0000) 38 O 3.205341 6.215360 22.667767 ( 0.0000, 0.0000, 0.0000) 39 O 1.237944 7.774986 21.409605 ( 0.0000, 0.0000, 0.0000) 40 O 5.136106 7.770651 21.415380 ( 0.0000, 0.0000, 0.0000) 41 O -0.114409 6.207336 25.793851 ( 0.0000, 0.0000, 0.0000) 42 O 4.440485 7.811824 24.589801 ( 0.0000, 0.0000, 0.0000) 43 O 1.981057 7.789464 24.625686 ( 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 -0.011881 -0.012457 21.429078 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.179961 1.551585 21.451124 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.212109 -0.025460 24.874562 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014609 1.547704 24.679566 ( 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 -0.011538 3.116563 21.428736 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.181629 4.644298 21.439906 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214267 3.126706 24.871332 ( 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 -0.013366 6.215147 21.474441 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.180888 7.787715 21.440026 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.227822 6.215737 24.663184 ( 0.0000, 0.0000, 0.0000) 69 O 3.202719 6.213550 26.572649 ( 0.0000, 0.0000, 0.0000) 70 O 3.236582 3.048331 26.560295 ( 0.0000, 0.0000, 0.0000) 71 O 3.224574 0.038336 26.563764 ( 0.0000, 0.0000, 0.0000) 72 O 1.981657 1.551423 24.663768 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.009498 7.810359 24.578007 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.009188 4.610526 24.579056 ( 0.0000, 0.0000, 1.1000) 75 O 2.206257 6.184340 27.367747 ( 0.0000, 0.0000, 0.0000) 76 H 0.631748 6.205991 26.445241 ( 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 07:41:25 -3.07 +inf -538.092855 4 1 -0.0000 iter: 2 07:42:31 -2.28 -2.07 -556.503790 3 1 -0.0000 iter: 3 07:43:36 -2.41 -1.44 -537.123647 4 1 -0.0000 iter: 4 07:44:42 -3.62 -2.45 -536.897138 3 1 -0.0001 iter: 5 07:45:47 -4.29 -2.98 -536.883353 3 1 -0.0001 iter: 6 07:46:53 -4.40 -3.10 -536.874636 3 1 -0.0001 iter: 7 07:47:59 -4.46 -3.14 -536.893017 3 1 -0.0001 iter: 8 07:49:04 -4.83 -2.94 -536.868990 3 1 -0.0001 iter: 9 07:50:10 -5.23 -3.57 -536.868652 2 1 -0.0001 iter: 10 07:51:16 -5.57 -3.53 -536.868286 2 1 -0.0001 iter: 11 07:52:21 -5.41 -3.57 -536.868090 3 1 -0.0000 iter: 12 07:53:27 -6.05 -3.85 -536.867762 2 1 -0.0000 iter: 13 07:54:33 -5.96 -3.82 -536.867793 2 1 -0.0000 iter: 14 07:55:38 -6.13 -3.95 -536.867733 2 1 -0.0000 iter: 15 07:56:44 -6.30 -3.99 -536.867666 2 1 -0.0000 iter: 16 07:57:50 -6.38 -4.02 -536.867950 2 1 -0.0000 Converged after 16 iterations. Dipole moment: (-55.659645, -57.548065, -0.344954) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000027) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000002) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000002) 27 O ( 0.000000, 0.000000, 0.000002) 28 O ( 0.000000, 0.000000, 0.000002) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000001) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000001) 42 O ( 0.000000, 0.000000, 0.000002) 43 O ( 0.000000, 0.000000, 0.000002) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, -0.000002) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000005) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, 0.000004) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, -0.000006) 57 Ru ( 0.000000, 0.000000, 0.000001) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000004) 60 Ru ( 0.000000, 0.000000, -0.000008) 61 Ru ( 0.000000, 0.000000, 0.000001) 62 Ru ( 0.000000, 0.000000, 0.000000) 63 Ru ( 0.000000, 0.000000, -0.000006) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000001) 67 Ru ( 0.000000, 0.000000, -0.000008) 68 Ru ( 0.000000, 0.000000, 0.000038) 69 O ( 0.000000, 0.000000, -0.000022) 70 O ( 0.000000, 0.000000, 0.000002) 71 O ( 0.000000, 0.000000, 0.000002) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, 0.000018) 74 Ni ( 0.000000, 0.000000, 0.000017) 75 O ( 0.000000, 0.000000, -0.000034) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +406.214631 Potential: -568.515974 External: +0.000000 XC: -399.616160 Entropy (-ST): -0.435467 Local: +25.267287 -------------------------- Free energy: -537.085683 Extrapolated: -536.867950 Dipole-layer corrected work functions: 5.711246, 6.757807 eV Spin contamination: 0.000116 electrons Fermi level: -6.23453 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.31027 0.27326 -6.31027 0.27326 0 347 -6.29702 0.25909 -6.29702 0.25910 0 348 -6.28018 0.23788 -6.28019 0.23789 0 349 -6.22455 0.15009 -6.22454 0.15009 1 346 -6.30871 0.27171 -6.30871 0.27171 1 347 -6.28369 0.24258 -6.28370 0.24259 1 348 -6.21820 0.13970 -6.21820 0.13970 1 349 -6.19255 0.10054 -6.19255 0.10055 No gap Forces in eV/Ang: 0 O -0.00426 0.04705 -0.35567 1 O -0.01087 -0.01265 0.48086 2 O -0.45590 0.00015 -0.69588 3 O 0.46069 -0.00011 -0.69615 4 O 0.00210 0.00535 -0.02168 5 O -0.03167 0.13314 0.33444 6 O 0.01542 -0.00072 -0.04681 7 O -0.01832 -0.00034 -0.04724 8 O -0.00077 -0.01212 0.02070 9 O -0.01046 0.00285 -0.00706 10 O 0.05099 -0.00087 -0.01407 11 O 0.00036 0.00201 -0.01233 12 O -0.00702 0.02290 0.01208 13 O 0.07316 -0.01191 -0.00001 14 O -0.00489 -0.05041 -0.35534 15 O -0.01048 0.01343 0.48073 16 O -0.46553 -0.00647 -0.69928 17 O 0.47267 -0.00071 -0.69991 18 O 0.00035 0.00229 -0.00991 19 O -0.03066 -0.14563 0.33957 20 O -0.01625 -0.00101 -0.04868 21 O 0.00460 -0.01245 -0.07434 22 O 0.00683 -0.00123 -0.03278 23 O -0.01096 -0.02167 0.02557 24 O 0.02517 0.02447 0.00453 25 O 0.01302 -0.01358 0.00260 26 O 0.00412 -0.03992 0.00153 27 O -0.03886 -0.02038 0.01324 28 O 0.03843 0.00307 0.00934 29 O -0.00498 -0.00016 -0.34639 30 O 0.01984 -0.00002 0.49567 31 O -0.46575 0.00601 -0.69944 32 O 0.47204 0.00083 -0.69979 33 O -0.00097 -0.00314 0.00441 34 O -0.03496 -0.00902 0.59450 35 O -0.01580 -0.00075 -0.04955 36 O 0.00408 0.00961 -0.07504 37 O 0.01154 0.01383 0.02566 38 O 0.01005 0.00400 -0.02185 39 O 0.00889 -0.01752 0.00218 40 O 0.01167 0.00432 0.00162 41 O -0.05177 -0.00980 0.04436 42 O -0.04182 0.01539 0.01066 43 O 0.04759 -0.00038 0.00474 44 O -0.00612 0.00239 1.33558 45 O -0.00671 -0.00151 1.33446 46 O 0.02836 0.00038 1.31911 47 Ru -0.00020 0.01272 1.71212 48 Ru 0.02291 0.00049 -2.39075 49 Ru 0.03222 -0.04293 0.29835 50 Ru 0.02853 -0.00007 -0.40030 51 Ru -0.01476 -0.02469 -0.09411 52 Ru 0.01285 0.01740 -0.04199 53 Ru 0.04186 -0.05204 -0.00431 54 Ru -0.00905 -0.01780 -0.06649 55 Ru -0.00041 -0.01308 1.71137 56 Ru -0.03193 0.02078 -2.34141 57 Ru 0.03029 0.03852 0.30344 58 Ru 0.02876 0.17062 -0.34185 59 Ru -0.01447 0.00646 -0.06971 60 Ru -0.00653 0.01906 -0.02946 61 Ru 0.00044 0.06524 0.02041 62 Ru -0.00324 0.00026 1.72253 63 Ru -0.03092 -0.02182 -2.34358 64 Ru -0.03644 -0.00270 0.37009 65 Ru 0.02849 -0.16644 -0.34212 66 Ru 0.02987 -0.00018 -0.09728 67 Ru -0.00657 -0.02728 -0.03179 68 Ru -0.07812 -0.01274 -0.02549 69 O -0.11510 -0.01158 -0.09917 70 O -0.01564 0.00987 -0.03051 71 O 0.00855 -0.01415 -0.02501 72 O 0.04922 -0.00438 0.01600 73 Ni -0.00157 0.02766 0.02486 74 Ni 0.00978 -0.01695 0.02229 75 O -0.00518 -0.00241 -0.08243 76 H 0.03290 -0.00922 -0.00918 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O ONi O O O O Ru Ni O O O O RuO 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 3.192866 -0.003444 20.163876 ( 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 0.009427 0.032378 23.336761 ( 0.0000, 0.0000, 0.0000) 9 O 3.184397 0.015266 22.701158 ( 0.0000, 0.0000, 0.0000) 10 O 1.240737 1.551730 21.403204 ( 0.0000, 0.0000, 0.0000) 11 O 5.134651 1.550806 21.406845 ( 0.0000, 0.0000, 0.0000) 12 O 0.009984 0.070404 25.791098 ( 0.0000, 0.0000, 0.0000) 13 O 4.440014 1.543516 24.632135 ( 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 3.192809 3.110174 20.165425 ( 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 0.008525 3.070758 23.334636 ( 0.0000, 0.0000, 0.0000) 23 O 3.184169 3.086604 22.702840 ( 0.0000, 0.0000, 0.0000) 24 O 1.240025 4.658069 21.409694 ( 0.0000, 0.0000, 0.0000) 25 O 5.137196 4.657023 21.415056 ( 0.0000, 0.0000, 0.0000) 26 O 0.001906 3.018327 25.788388 ( 0.0000, 0.0000, 0.0000) 27 O 4.438569 4.614358 24.590237 ( 0.0000, 0.0000, 0.0000) 28 O 1.984874 4.637651 24.630127 ( 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 3.187985 6.216257 20.177164 ( 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 0.022022 6.215370 23.341175 ( 0.0000, 0.0000, 0.0000) 38 O 3.204707 6.215510 22.669003 ( 0.0000, 0.0000, 0.0000) 39 O 1.238754 7.773434 21.408654 ( 0.0000, 0.0000, 0.0000) 40 O 5.136734 7.770922 21.414632 ( 0.0000, 0.0000, 0.0000) 41 O -0.111366 6.206716 25.794707 ( 0.0000, 0.0000, 0.0000) 42 O 4.439717 7.813522 24.590625 ( 0.0000, 0.0000, 0.0000) 43 O 1.983299 7.790154 24.624936 ( 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 -0.011414 -0.012729 21.430157 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.179956 1.550866 21.450449 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.212843 -0.025632 24.874538 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012954 1.547357 24.681521 ( 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 -0.011089 3.116672 21.429262 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.180531 4.644634 21.439022 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.215778 3.126134 24.869363 ( 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 -0.013261 6.215408 21.474247 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.179873 7.787383 21.439321 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.227799 6.215925 24.664257 ( 0.0000, 0.0000, 0.0000) 69 O 3.202433 6.214157 26.567617 ( 0.0000, 0.0000, 0.0000) 70 O 3.235160 3.050363 26.558082 ( 0.0000, 0.0000, 0.0000) 71 O 3.225380 0.037697 26.561798 ( 0.0000, 0.0000, 0.0000) 72 O 1.984008 1.551380 24.666113 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010461 7.810740 24.576993 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.010427 4.610228 24.578479 ( 0.0000, 0.0000, 1.1000) 75 O 2.208120 6.183276 27.361566 ( 0.0000, 0.0000, 0.0000) 76 H 0.634832 6.206036 26.446471 ( 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 08:00:11 -1.91 +inf -578.510821 4 1 +0.0000 iter: 2 08:01:17 -0.82 -1.33 -807.160007 36 1 -0.0000 iter: 3 08:02:22 -1.34 -1.03 -548.680083 37 1 -0.0000 iter: 4 08:03:28 -1.51 -1.53 -539.172013 35 1 -0.0000 iter: 5 08:04:34 -2.58 -2.02 -537.143080 3 1 -0.0000 iter: 6 08:05:40 -2.98 -2.46 -536.977833 3 1 -0.0000 iter: 7 08:06:45 -3.37 -2.68 -536.975996 3 1 -0.0000 iter: 8 08:07:51 -3.83 -2.60 -536.903406 3 1 -0.0000 iter: 9 08:08:57 -4.17 -2.88 -536.888297 3 1 -0.0000 iter: 10 08:10:03 -4.10 -2.95 -536.874270 3 1 -0.0000 iter: 11 08:11:08 -4.51 -3.12 -536.873864 3 1 -0.0000 iter: 12 08:12:14 -4.90 -3.15 -536.870718 3 1 -0.0000 iter: 13 08:13:20 -4.74 -3.25 -536.869934 3 1 -0.0000 iter: 14 08:14:26 -4.83 -3.29 -536.868369 3 1 -0.0000 iter: 15 08:15:31 -5.38 -3.37 -536.868045 2 1 +0.0000 iter: 16 08:16:37 -5.21 -3.39 -536.866605 3 1 +0.0000 iter: 17 08:17:42 -5.11 -3.50 -536.865812 3 1 +0.0000 iter: 18 08:18:48 -5.32 -3.58 -536.865440 3 1 +0.0000 iter: 19 08:19:54 -5.69 -3.57 -536.865697 2 1 +0.0000 iter: 20 08:21:00 -5.88 -3.59 -536.864910 3 1 +0.0000 iter: 21 08:22:05 -5.72 -3.75 -536.864667 3 1 +0.0000 iter: 22 08:23:11 -5.78 -3.79 -536.864575 3 1 +0.0000 iter: 23 08:24:17 -6.26 -3.72 -536.864980 2 1 +0.0000 iter: 24 08:25:22 -6.05 -3.74 -536.864429 3 1 +0.0000 iter: 25 08:26:28 -5.95 -3.80 -536.864390 2 1 -0.0000 iter: 26 08:27:34 -5.94 -3.79 -536.864320 2 1 -0.0000 iter: 27 08:28:39 -5.69 -3.81 -536.867518 3 1 +0.0000 iter: 28 08:29:45 -5.56 -3.39 -536.864291 3 1 +0.0000 iter: 29 08:30:50 -6.08 -3.95 -536.864326 2 1 +0.0000 iter: 30 08:31:56 -6.18 -4.14 -536.864416 2 1 +0.0000 Converged after 30 iterations. Dipole moment: (-55.673901, -57.690095, -0.346694) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000002) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000000) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000001) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000001) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, -0.000001) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, -0.000002) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, -0.000001) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, 0.000000) 62 Ru ( 0.000000, 0.000000, 0.000000) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000001) 67 Ru ( 0.000000, 0.000000, -0.000001) 68 Ru ( 0.000000, 0.000000, 0.000004) 69 O ( 0.000000, 0.000000, -0.000002) 70 O ( 0.000000, 0.000000, 0.000000) 71 O ( 0.000000, 0.000000, 0.000000) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000007) 74 Ni ( 0.000000, 0.000000, 0.000006) 75 O ( 0.000000, 0.000000, -0.000003) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +406.358503 Potential: -568.549896 External: +0.000000 XC: -399.717702 Entropy (-ST): -0.435335 Local: +25.262347 -------------------------- Free energy: -537.082084 Extrapolated: -536.864416 Dipole-layer corrected work functions: 5.705619, 6.757459 eV Spin contamination: 0.000023 electrons Fermi level: -6.23154 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.30640 0.27239 -6.30640 0.27239 0 347 -6.29393 0.25897 -6.29393 0.25897 0 348 -6.27636 0.23674 -6.27636 0.23674 0 349 -6.21949 0.14668 -6.21949 0.14668 1 346 -6.30592 0.27191 -6.30593 0.27191 1 347 -6.28129 0.24336 -6.28129 0.24336 1 348 -6.21743 0.14331 -6.21743 0.14331 1 349 -6.19013 0.10135 -6.19013 0.10135 No gap Forces in eV/Ang: 0 O -0.00381 0.04583 -0.34374 1 O -0.01123 -0.01183 0.47955 2 O -0.45451 0.00023 -0.69440 3 O 0.45904 0.00000 -0.69425 4 O 0.00678 -0.00260 0.02648 5 O -0.02912 0.12814 0.34640 6 O 0.01413 0.00011 -0.04153 7 O -0.01828 0.00026 -0.04222 8 O 0.01278 -0.04603 -0.00713 9 O -0.00125 -0.00237 0.01244 10 O -0.09480 -0.00703 0.02723 11 O -0.02111 -0.00258 0.01993 12 O 0.00528 -0.04773 -0.02427 13 O -0.12182 -0.00611 -0.01799 14 O -0.00461 -0.05032 -0.34354 15 O -0.01083 0.01329 0.47802 16 O -0.46442 -0.00677 -0.69747 17 O 0.47148 -0.00086 -0.69831 18 O 0.00015 -0.01458 0.01136 19 O -0.02774 -0.14072 0.34618 20 O -0.01711 0.00013 -0.04232 21 O 0.00449 -0.01145 -0.06751 22 O 0.02547 0.02908 0.06786 23 O 0.00472 -0.00639 -0.00511 24 O -0.06955 -0.03310 0.02594 25 O -0.02800 0.00805 0.02341 26 O 0.00596 0.06063 -0.02901 27 O 0.04815 0.02245 -0.02693 28 O -0.03299 -0.00794 0.00217 29 O -0.00478 0.00078 -0.33445 30 O 0.02056 -0.00010 0.49421 31 O -0.46458 0.00625 -0.69764 32 O 0.47080 0.00084 -0.69816 33 O 0.01252 -0.00588 0.00062 34 O -0.03627 -0.01006 0.59371 35 O -0.01653 -0.00227 -0.04293 36 O 0.00383 0.00813 -0.06789 37 O 0.01738 -0.02327 -0.15326 38 O 0.01827 -0.00373 -0.05835 39 O -0.05167 0.01814 0.02943 40 O -0.02491 -0.00038 0.02125 41 O -0.03376 0.01518 0.03317 42 O 0.01593 -0.02318 -0.01200 43 O -0.04088 -0.00611 0.00484 44 O -0.00671 0.00234 1.36009 45 O -0.00698 -0.00135 1.35911 46 O 0.02955 0.00013 1.34339 47 Ru -0.00011 0.01263 1.71904 48 Ru 0.02378 -0.00023 -2.36162 49 Ru 0.03344 -0.04339 0.29748 50 Ru 0.02952 -0.00001 -0.39564 51 Ru 0.00591 -0.00544 -0.09649 52 Ru 0.04384 0.03436 -0.03202 53 Ru 0.05661 -0.02322 -0.06490 54 Ru 0.08368 -0.01796 -0.01203 55 Ru -0.00032 -0.01315 1.71802 56 Ru -0.03293 0.02094 -2.31135 57 Ru 0.03162 0.03981 0.31114 58 Ru 0.02886 0.16706 -0.33600 59 Ru 0.01542 0.00024 -0.09746 60 Ru 0.04103 0.00756 0.00582 61 Ru 0.00298 0.04515 0.02667 62 Ru -0.00345 0.00042 1.72948 63 Ru -0.03176 -0.02160 -2.31416 64 Ru -0.03915 -0.00328 0.37792 65 Ru 0.02862 -0.16212 -0.33508 66 Ru 0.02623 -0.00412 -0.01277 67 Ru 0.03197 -0.02168 -0.00945 68 Ru -0.01168 -0.01318 -0.07379 69 O 0.10440 -0.00836 -0.03966 70 O 0.01668 -0.03689 0.01119 71 O 0.01116 0.00699 0.08834 72 O -0.08482 -0.01341 -0.03507 73 Ni -0.00890 0.04567 0.07230 74 Ni -0.00175 -0.03619 0.04282 75 O -0.09834 -0.00431 0.10673 76 H 0.01909 -0.01225 -0.02750 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O ONi O O O O Ru Ni O O O O RuO 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 3.192931 -0.003352 20.164737 ( 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 0.010008 0.031056 23.335906 ( 0.0000, 0.0000, 0.0000) 9 O 3.184576 0.015290 22.701723 ( 0.0000, 0.0000, 0.0000) 10 O 1.238405 1.551693 21.404608 ( 0.0000, 0.0000, 0.0000) 11 O 5.134221 1.550792 21.407666 ( 0.0000, 0.0000, 0.0000) 12 O 0.010620 0.069220 25.789280 ( 0.0000, 0.0000, 0.0000) 13 O 4.436989 1.543955 24.631797 ( 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 3.192796 3.109814 20.165752 ( 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 0.009102 3.071878 23.335936 ( 0.0000, 0.0000, 0.0000) 23 O 3.184578 3.087026 22.702710 ( 0.0000, 0.0000, 0.0000) 24 O 1.238875 4.656610 21.410177 ( 0.0000, 0.0000, 0.0000) 25 O 5.136695 4.657433 21.415612 ( 0.0000, 0.0000, 0.0000) 26 O 0.002054 3.020152 25.787326 ( 0.0000, 0.0000, 0.0000) 27 O 4.439285 4.615405 24.589317 ( 0.0000, 0.0000, 0.0000) 28 O 1.983515 4.637890 24.630341 ( 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 3.188475 6.216185 20.177221 ( 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 0.022527 6.214422 23.338023 ( 0.0000, 0.0000, 0.0000) 38 O 3.205263 6.215406 22.667850 ( 0.0000, 0.0000, 0.0000) 39 O 1.238089 7.774387 21.409387 ( 0.0000, 0.0000, 0.0000) 40 O 5.136316 7.770740 21.415194 ( 0.0000, 0.0000, 0.0000) 41 O -0.113585 6.207107 25.794569 ( 0.0000, 0.0000, 0.0000) 42 O 4.440045 7.812361 24.590189 ( 0.0000, 0.0000, 0.0000) 43 O 1.981954 7.789624 24.625558 ( 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 -0.011782 -0.012484 21.429037 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.180015 1.551358 21.450697 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.212595 -0.025748 24.874454 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014331 1.547458 24.679971 ( 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 -0.011416 3.116504 21.428587 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.181272 4.644415 21.439540 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214764 3.126828 24.870577 ( 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 -0.013162 6.215237 21.474038 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.180526 7.787595 21.439670 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.227554 6.215728 24.662865 ( 0.0000, 0.0000, 0.0000) 69 O 3.202465 6.213689 26.570414 ( 0.0000, 0.0000, 0.0000) 70 O 3.236106 3.048921 26.559519 ( 0.0000, 0.0000, 0.0000) 71 O 3.224980 0.038069 26.563206 ( 0.0000, 0.0000, 0.0000) 72 O 1.982446 1.551333 24.664634 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.009814 7.810497 24.578211 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.009651 4.610386 24.579281 ( 0.0000, 0.0000, 1.1000) 75 O 2.206709 6.183975 27.365556 ( 0.0000, 0.0000, 0.0000) 76 H 0.633085 6.205904 26.445432 ( 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 08:34:17 -3.39 +inf -537.273376 3 1 -0.0000 iter: 2 08:35:22 -2.74 -2.30 -543.994962 2 1 -0.0000 iter: 3 08:36:28 -2.91 -1.63 -536.893196 3 1 -0.0000 iter: 4 08:37:34 -3.65 -2.94 -536.873015 3 1 -0.0000 iter: 5 08:38:39 -4.17 -3.33 -536.869822 3 1 -0.0000 iter: 6 08:39:45 -4.55 -3.55 -536.868270 3 1 -0.0000 iter: 7 08:40:50 -5.46 -3.74 -536.868487 2 1 -0.0000 iter: 8 08:41:56 -5.39 -3.54 -536.868110 3 1 -0.0000 iter: 9 08:43:01 -5.93 -3.71 -536.867605 2 1 -0.0000 iter: 10 08:44:07 -6.04 -3.91 -536.867444 2 1 -0.0000 iter: 11 08:45:12 -6.12 -4.00 -536.867288 2 1 -0.0000 Converged after 11 iterations. Dipole moment: (-55.676625, -57.580156, -0.348058) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000017) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000001) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000001) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000001) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, -0.000005) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000002) 52 Ru ( 0.000000, 0.000000, 0.000000) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, -0.000006) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, -0.000006) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, -0.000002) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000000) 62 Ru ( 0.000000, 0.000000, 0.000001) 63 Ru ( 0.000000, 0.000000, -0.000005) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000001) 67 Ru ( 0.000000, 0.000000, -0.000000) 68 Ru ( 0.000000, 0.000000, 0.000005) 69 O ( 0.000000, 0.000000, -0.000003) 70 O ( 0.000000, 0.000000, 0.000000) 71 O ( 0.000000, 0.000000, 0.000000) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000010) 74 Ni ( 0.000000, 0.000000, 0.000010) 75 O ( 0.000000, 0.000000, -0.000005) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +406.713662 Potential: -568.971684 External: +0.000000 XC: -399.675043 Entropy (-ST): -0.434986 Local: +25.283269 -------------------------- Free energy: -537.084781 Extrapolated: -536.867288 Dipole-layer corrected work functions: 5.707601, 6.763578 eV Spin contamination: 0.000038 electrons Fermi level: -6.23559 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.31008 0.27201 -6.31008 0.27201 0 347 -6.29816 0.25918 -6.29816 0.25919 0 348 -6.28075 0.23720 -6.28075 0.23720 0 349 -6.22229 0.14462 -6.22228 0.14462 1 346 -6.31029 0.27223 -6.31029 0.27223 1 347 -6.28535 0.24337 -6.28535 0.24337 1 348 -6.22176 0.14376 -6.22176 0.14376 1 349 -6.19425 0.10145 -6.19425 0.10145 No gap Forces in eV/Ang: 0 O -0.00346 0.04736 -0.35267 1 O -0.01097 -0.01192 0.48975 2 O -0.45116 0.00021 -0.69457 3 O 0.45579 -0.00003 -0.69450 4 O -0.00018 -0.00247 0.03722 5 O -0.03022 0.13184 0.36309 6 O 0.01696 -0.00029 -0.03948 7 O -0.02074 -0.00007 -0.03960 8 O 0.00348 -0.05047 -0.00630 9 O -0.00541 -0.01366 0.03572 10 O -0.13723 -0.00299 0.04139 11 O -0.04447 -0.00352 0.02695 12 O 0.00193 -0.08956 -0.06601 13 O -0.18750 -0.00533 -0.01826 14 O -0.00436 -0.05111 -0.35240 15 O -0.01053 0.01288 0.48768 16 O -0.46080 -0.00661 -0.69762 17 O 0.46788 -0.00087 -0.69841 18 O -0.00555 -0.03036 0.01825 19 O -0.02992 -0.14449 0.36525 20 O -0.01388 -0.00025 -0.04036 21 O 0.00144 -0.01129 -0.06411 22 O 0.01260 0.03518 0.10235 23 O 0.00643 0.01010 -0.02283 24 O -0.08854 -0.05775 0.01687 25 O -0.05081 0.01675 0.02024 26 O -0.00242 0.09944 -0.04728 27 O 0.05855 0.05100 -0.02098 28 O -0.04218 0.00795 0.00842 29 O -0.00448 0.00020 -0.34243 30 O 0.02099 0.00005 0.50098 31 O -0.46095 0.00613 -0.69780 32 O 0.46718 0.00089 -0.69833 33 O 0.01004 -0.00304 -0.00720 34 O -0.03324 -0.00968 0.59567 35 O -0.01326 -0.00164 -0.04039 36 O 0.00064 0.00832 -0.06417 37 O 0.02004 -0.04980 -0.19105 38 O 0.01345 -0.00894 -0.04284 39 O -0.05827 0.03510 0.02508 40 O -0.04488 -0.00317 0.01905 41 O -0.02567 0.02340 0.03981 42 O 0.02847 -0.04627 -0.00599 43 O -0.05916 -0.03393 0.01297 44 O -0.00650 0.00261 1.36315 45 O -0.00687 -0.00182 1.36227 46 O 0.02910 0.00037 1.34722 47 Ru -0.00016 0.01284 1.70332 48 Ru 0.02335 0.00037 -2.35952 49 Ru 0.03192 -0.04316 0.30455 50 Ru 0.03010 0.00087 -0.39109 51 Ru 0.00570 -0.02002 -0.06262 52 Ru 0.03294 0.01774 -0.02383 53 Ru 0.04001 -0.02188 -0.03503 54 Ru 0.02935 -0.01658 0.02056 55 Ru -0.00038 -0.01318 1.70254 56 Ru -0.03290 0.02081 -2.30974 57 Ru 0.02982 0.03848 0.31550 58 Ru 0.02965 0.16923 -0.32927 59 Ru 0.01120 0.01005 -0.07022 60 Ru 0.01384 0.01239 -0.01135 61 Ru 0.01155 0.02836 0.00695 62 Ru -0.00347 0.00027 1.71322 63 Ru -0.03198 -0.02187 -2.31213 64 Ru -0.03964 -0.00299 0.38548 65 Ru 0.02934 -0.16548 -0.32918 66 Ru 0.01405 -0.00083 -0.01348 67 Ru 0.00803 -0.02587 -0.01691 68 Ru -0.02594 -0.00484 0.00202 69 O 0.14620 0.00265 -0.01192 70 O 0.02964 -0.04803 0.01841 71 O 0.00238 0.00207 0.07137 72 O -0.14336 -0.00973 -0.02968 73 Ni -0.00526 0.04841 0.03986 74 Ni -0.00150 -0.04278 0.02033 75 O -0.10400 0.00075 0.12653 76 H 0.01543 -0.00992 -0.01974 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O ONi O O O O Ru 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 3.192878 -0.003292 20.167361 ( 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 0.011056 0.026246 23.334429 ( 0.0000, 0.0000, 0.0000) 9 O 3.184730 0.014861 22.704605 ( 0.0000, 0.0000, 0.0000) 10 O 1.228667 1.551896 21.408831 ( 0.0000, 0.0000, 0.0000) 11 O 5.131098 1.550821 21.410154 ( 0.0000, 0.0000, 0.0000) 12 O 0.012112 0.062059 25.781329 ( 0.0000, 0.0000, 0.0000) 13 O 4.423270 1.545103 24.630509 ( 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 3.192521 3.107685 20.166772 ( 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 0.010137 3.075950 23.342691 ( 0.0000, 0.0000, 0.0000) 23 O 3.185824 3.088895 22.700194 ( 0.0000, 0.0000, 0.0000) 24 O 1.233630 4.651435 21.411131 ( 0.0000, 0.0000, 0.0000) 25 O 5.133213 4.659249 21.417035 ( 0.0000, 0.0000, 0.0000) 26 O 0.002128 3.028935 25.782702 ( 0.0000, 0.0000, 0.0000) 27 O 4.443074 4.619550 24.587068 ( 0.0000, 0.0000, 0.0000) 28 O 1.979012 4.639642 24.631000 ( 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 3.189738 6.216222 20.176691 ( 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 0.023613 6.209771 23.325218 ( 0.0000, 0.0000, 0.0000) 38 O 3.206685 6.214793 22.665116 ( 0.0000, 0.0000, 0.0000) 39 O 1.235216 7.777832 21.411406 ( 0.0000, 0.0000, 0.0000) 40 O 5.133311 7.770406 21.416775 ( 0.0000, 0.0000, 0.0000) 41 O -0.118391 6.209202 25.795419 ( 0.0000, 0.0000, 0.0000) 42 O 4.442475 7.808768 24.589401 ( 0.0000, 0.0000, 0.0000) 43 O 1.976870 7.786293 24.627325 ( 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 -0.012631 -0.012136 21.427154 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.180146 1.551843 21.451167 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211161 -0.026357 24.873466 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.016418 1.547819 24.677243 ( 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 -0.012244 3.116324 21.427230 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.182272 4.644406 21.440045 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.212494 3.128104 24.871594 ( 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 -0.013856 6.214780 21.473939 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.181358 7.787528 21.440074 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.226485 6.215471 24.661000 ( 0.0000, 0.0000, 0.0000) 69 O 3.206674 6.213077 26.577894 ( 0.0000, 0.0000, 0.0000) 70 O 3.238945 3.044935 26.563717 ( 0.0000, 0.0000, 0.0000) 71 O 3.223325 0.038869 26.567721 ( 0.0000, 0.0000, 0.0000) 72 O 1.973385 1.551453 24.660548 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.008393 7.810510 24.580119 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.007832 4.609919 24.580316 ( 0.0000, 0.0000, 1.1000) 75 O 2.201569 6.185940 27.377722 ( 0.0000, 0.0000, 0.0000) 76 H 0.628566 6.205638 26.442907 ( 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 08:47:33 -2.48 +inf -537.081240 4 1 -0.0000 iter: 2 08:48:39 -3.17 -2.44 -536.920616 4 1 -0.0000 iter: 3 08:49:44 -3.71 -2.74 -536.921449 3 1 -0.0000 iter: 4 08:50:50 -3.88 -2.71 -536.991034 3 1 -0.0000 iter: 5 08:51:56 -4.09 -2.52 -536.871206 3 1 -0.0001 iter: 6 08:53:01 -4.56 -3.12 -536.865895 3 1 -0.0001 iter: 7 08:54:07 -5.04 -3.15 -536.861996 3 1 -0.0000 iter: 8 08:55:12 -5.15 -3.35 -536.861926 2 1 +0.0000 iter: 9 08:56:18 -5.31 -3.25 -536.859242 3 1 +0.0000 iter: 10 08:57:24 -5.47 -3.40 -536.859391 3 1 +0.0000 iter: 11 08:58:30 -5.08 -3.41 -536.857853 3 1 +0.0000 iter: 12 08:59:35 -4.99 -3.57 -536.857704 2 1 +0.0000 iter: 13 09:00:41 -5.64 -3.54 -536.859924 2 1 +0.0000 iter: 14 09:01:47 -4.97 -3.35 -536.858007 3 1 +0.0000 iter: 15 09:02:53 -4.99 -3.48 -536.857501 2 1 +0.0000 iter: 16 09:03:59 -5.23 -3.72 -536.857307 2 1 +0.0000 iter: 17 09:05:04 -5.67 -3.95 -536.857347 2 1 +0.0000 iter: 18 09:06:10 -6.62 -4.05 -536.857162 2 1 +0.0000 Converged after 18 iterations. Dipole moment: (-55.587751, -56.868111, -0.360016) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000010) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000000) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000001) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, -0.000000) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000003) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, -0.000004) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, -0.000002) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, -0.000002) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000001) 62 Ru ( 0.000000, 0.000000, 0.000000) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000001) 67 Ru ( 0.000000, 0.000000, -0.000000) 68 Ru ( 0.000000, 0.000000, 0.000005) 69 O ( 0.000000, 0.000000, -0.000003) 70 O ( 0.000000, 0.000000, 0.000000) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000012) 74 Ni ( 0.000000, 0.000000, 0.000011) 75 O ( 0.000000, 0.000000, -0.000004) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +404.577527 Potential: -567.244940 External: +0.000000 XC: -399.257401 Entropy (-ST): -0.434323 Local: +25.284813 -------------------------- Free energy: -537.074323 Extrapolated: -536.857162 Dipole-layer corrected work functions: 5.705890, 6.798146 eV Spin contamination: 0.000032 electrons Fermi level: -6.25202 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.32511 0.27060 -6.32511 0.27060 0 347 -6.31489 0.25953 -6.31489 0.25953 0 348 -6.29810 0.23845 -6.29810 0.23845 0 349 -6.23624 0.14059 -6.23624 0.14058 1 346 -6.32785 0.27335 -6.32785 0.27335 1 347 -6.30243 0.24423 -6.30244 0.24423 1 348 -6.23784 0.14319 -6.23784 0.14319 1 349 -6.21057 0.10129 -6.21057 0.10129 No gap Forces in eV/Ang: 0 O -0.00360 0.05118 -0.35087 1 O -0.01022 -0.01322 0.48287 2 O -0.45173 -0.00008 -0.69348 3 O 0.45695 -0.00038 -0.69352 4 O -0.02747 0.01130 -0.02357 5 O -0.03632 0.13795 0.33826 6 O 0.01716 -0.00268 -0.03947 7 O -0.01856 -0.00234 -0.03781 8 O -0.03143 0.01972 0.02850 9 O -0.03701 -0.01376 0.00937 10 O 0.12556 0.00649 -0.01839 11 O 0.01344 0.00189 -0.00976 12 O -0.03285 0.05799 0.03046 13 O 0.18510 -0.01449 0.00433 14 O -0.00445 -0.05123 -0.35027 15 O -0.00973 0.01293 0.48087 16 O -0.46145 -0.00615 -0.69655 17 O 0.46863 -0.00072 -0.69721 18 O -0.02228 0.00120 -0.00957 19 O -0.04016 -0.15096 0.34724 20 O -0.01529 -0.00330 -0.03974 21 O 0.00513 -0.01266 -0.06160 22 O -0.04937 -0.04081 -0.08214 23 O -0.02445 0.00242 0.02815 24 O 0.08813 0.03264 -0.04046 25 O 0.02563 -0.02967 -0.04345 26 O -0.03158 -0.05979 0.06416 27 O -0.10056 -0.04146 0.01729 28 O 0.09054 0.02055 0.00555 29 O -0.00571 -0.00240 -0.34017 30 O 0.01936 -0.00048 0.49457 31 O -0.46149 0.00600 -0.69698 32 O 0.46782 0.00126 -0.69747 33 O -0.03758 -0.00237 0.00472 34 O -0.02954 -0.00453 0.60014 35 O -0.01308 0.00151 -0.04206 36 O 0.00254 0.01045 -0.06382 37 O 0.00448 -0.00949 0.21799 38 O -0.04253 0.00289 0.01092 39 O 0.05191 -0.02221 -0.04167 40 O 0.02914 0.00665 -0.03485 41 O -0.08163 -0.01919 -0.05575 42 O -0.07518 0.03299 0.00421 43 O 0.08944 -0.01946 -0.00492 44 O -0.00573 0.00330 1.36136 45 O -0.00672 -0.00253 1.35968 46 O 0.02777 0.00109 1.34462 47 Ru -0.00068 0.01354 1.71295 48 Ru 0.02246 0.00216 -2.35318 49 Ru 0.02961 -0.04411 0.32194 50 Ru 0.02788 -0.00023 -0.40630 51 Ru -0.08803 -0.06117 -0.02388 52 Ru -0.07574 -0.02181 0.00220 53 Ru -0.04117 -0.07152 0.18101 54 Ru -0.22088 -0.03238 0.03300 55 Ru -0.00095 -0.01349 1.71300 56 Ru -0.03156 0.02147 -2.30392 57 Ru 0.02735 0.03628 0.31645 58 Ru 0.02928 0.17550 -0.34436 59 Ru -0.11019 0.02209 0.04276 60 Ru -0.09015 0.01609 -0.05446 61 Ru -0.04963 0.06991 0.14325 62 Ru -0.00354 -0.00018 1.72109 63 Ru -0.03125 -0.02363 -2.30617 64 Ru -0.03802 -0.00069 0.37554 65 Ru 0.02908 -0.17260 -0.34492 66 Ru -0.00564 0.01233 -0.20397 67 Ru -0.06730 -0.01390 -0.00952 68 Ru -0.09336 -0.00768 0.16597 69 O -0.33250 -0.00799 0.10783 70 O -0.01891 0.03546 -0.16536 71 O -0.00453 -0.02360 -0.20070 72 O 0.07622 0.00368 0.05265 73 Ni 0.00157 -0.02556 -0.06594 74 Ni 0.01477 0.03370 -0.01928 75 O 0.28975 -0.01130 -0.29310 76 H 0.08760 -0.00135 0.05088 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O ONi O O O O Ru 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 3.192677 -0.003298 20.166229 ( 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 0.010312 0.028433 23.335289 ( 0.0000, 0.0000, 0.0000) 9 O 3.184282 0.014877 22.703393 ( 0.0000, 0.0000, 0.0000) 10 O 1.233144 1.551809 21.407159 ( 0.0000, 0.0000, 0.0000) 11 O 5.132448 1.550760 21.409204 ( 0.0000, 0.0000, 0.0000) 12 O 0.011142 0.065278 25.785108 ( 0.0000, 0.0000, 0.0000) 13 O 4.429780 1.544375 24.631020 ( 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 3.192426 3.108525 20.166390 ( 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 0.009292 3.073898 23.339637 ( 0.0000, 0.0000, 0.0000) 23 O 3.184985 3.088056 22.701286 ( 0.0000, 0.0000, 0.0000) 24 O 1.236027 4.653749 21.410581 ( 0.0000, 0.0000, 0.0000) 25 O 5.134760 4.658262 21.416284 ( 0.0000, 0.0000, 0.0000) 26 O 0.001738 3.024862 25.785151 ( 0.0000, 0.0000, 0.0000) 27 O 4.441104 4.617522 24.588157 ( 0.0000, 0.0000, 0.0000) 28 O 1.981447 4.638986 24.630808 ( 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 3.188940 6.216171 20.176981 ( 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 0.023309 6.211620 23.331578 ( 0.0000, 0.0000, 0.0000) 38 O 3.205773 6.215046 22.666060 ( 0.0000, 0.0000, 0.0000) 39 O 1.236438 7.776265 21.410372 ( 0.0000, 0.0000, 0.0000) 40 O 5.134685 7.770586 21.415965 ( 0.0000, 0.0000, 0.0000) 41 O -0.115875 6.208170 25.794848 ( 0.0000, 0.0000, 0.0000) 42 O 4.441092 7.810486 24.589769 ( 0.0000, 0.0000, 0.0000) 43 O 1.979424 7.787517 24.626669 ( 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 -0.012818 -0.012330 21.428344 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.179490 1.551301 21.451044 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211276 -0.026534 24.874346 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014460 1.547398 24.678742 ( 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 -0.012536 3.116294 21.428457 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.181263 4.644365 21.439581 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213145 3.127809 24.871207 ( 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 -0.013767 6.215019 21.473243 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.180532 7.787609 21.439878 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.226791 6.215503 24.661920 ( 0.0000, 0.0000, 0.0000) 69 O 3.204192 6.213431 26.574494 ( 0.0000, 0.0000, 0.0000) 70 O 3.237766 3.046579 26.560911 ( 0.0000, 0.0000, 0.0000) 71 O 3.224181 0.038389 26.565202 ( 0.0000, 0.0000, 0.0000) 72 O 1.977352 1.551342 24.662740 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.009042 7.809934 24.579147 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.008741 4.610431 24.579949 ( 0.0000, 0.0000, 1.1000) 75 O 2.205072 6.185078 27.371138 ( 0.0000, 0.0000, 0.0000) 76 H 0.631283 6.205605 26.444011 ( 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 09:08:31 -2.74 +inf -540.715948 3 1 -0.0000 iter: 2 09:09:37 -1.86 -1.85 -580.552610 32 1 -0.0000 iter: 3 09:10:42 -2.01 -1.34 -537.681361 4 1 -0.0000 iter: 4 09:11:48 -3.22 -2.17 -536.977744 3 1 +0.0000 iter: 5 09:12:54 -3.97 -2.59 -536.910131 3 1 +0.0000 iter: 6 09:13:59 -4.17 -2.81 -536.948564 2 1 +0.0000 iter: 7 09:15:05 -4.12 -2.62 -536.880268 3 1 -0.0000 iter: 8 09:16:11 -4.65 -3.17 -536.871070 3 1 +0.0000 iter: 9 09:17:16 -4.93 -3.37 -536.870193 2 1 +0.0000 iter: 10 09:18:22 -5.30 -3.34 -536.869367 2 1 +0.0000 iter: 11 09:19:27 -5.34 -3.48 -536.868348 2 1 +0.0000 iter: 12 09:20:33 -5.20 -3.43 -536.867451 2 1 +0.0000 iter: 13 09:21:39 -5.54 -3.63 -536.867320 2 1 +0.0000 iter: 14 09:22:44 -5.72 -3.70 -536.867469 2 1 +0.0000 iter: 15 09:23:50 -6.28 -3.74 -536.867257 2 1 +0.0000 iter: 16 09:24:56 -5.68 -3.70 -536.867415 2 1 +0.0000 iter: 17 09:26:01 -5.45 -3.74 -536.866961 2 1 +0.0000 iter: 18 09:27:07 -5.56 -3.98 -536.866749 2 1 +0.0000 iter: 19 09:28:12 -5.81 -4.04 -536.866573 2 1 +0.0000 iter: 20 09:29:17 -6.64 -4.14 -536.866694 2 1 +0.0000 Converged after 20 iterations. Dipole moment: (-55.487085, -57.144844, -0.354823) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000010) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000001) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000002) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000002) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000000) 48 Ru ( 0.000000, 0.000000, 0.000001) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000002) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, -0.000012) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000001) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, 0.000001) 62 Ru ( 0.000000, 0.000000, 0.000001) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000002) 67 Ru ( 0.000000, 0.000000, -0.000000) 68 Ru ( 0.000000, 0.000000, 0.000008) 69 O ( 0.000000, 0.000000, -0.000005) 70 O ( 0.000000, 0.000000, 0.000000) 71 O ( 0.000000, 0.000000, 0.000000) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000017) 74 Ni ( 0.000000, 0.000000, 0.000016) 75 O ( 0.000000, 0.000000, -0.000007) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +405.452764 Potential: -567.914333 External: +0.000000 XC: -399.470713 Entropy (-ST): -0.434636 Local: +25.282906 -------------------------- Free energy: -537.084012 Extrapolated: -536.866694 Dipole-layer corrected work functions: 5.702323, 6.778825 eV Spin contamination: 0.000048 electrons Fermi level: -6.24057 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.31341 0.27034 -6.31341 0.27034 0 347 -6.30370 0.25982 -6.30370 0.25982 0 348 -6.28551 0.23689 -6.28551 0.23689 0 349 -6.22485 0.14067 -6.22484 0.14066 1 346 -6.31621 0.27315 -6.31621 0.27315 1 347 -6.29061 0.24373 -6.29061 0.24373 1 348 -6.22751 0.14501 -6.22751 0.14501 1 349 -6.19951 0.10184 -6.19951 0.10184 No gap Forces in eV/Ang: 0 O -0.00357 0.04858 -0.34690 1 O -0.01091 -0.01229 0.48116 2 O -0.45242 0.00005 -0.68770 3 O 0.45751 -0.00023 -0.68779 4 O -0.00399 0.00204 -0.01906 5 O -0.03310 0.13570 0.33718 6 O 0.01509 -0.00116 -0.03996 7 O -0.01792 -0.00068 -0.04190 8 O -0.00084 -0.00070 0.03332 9 O -0.01468 0.00241 -0.00594 10 O 0.07899 -0.00105 -0.00869 11 O 0.01069 -0.00086 -0.00920 12 O -0.00413 0.02127 0.01585 13 O 0.10265 -0.01163 -0.00509 14 O -0.00427 -0.05074 -0.34631 15 O -0.01050 0.01303 0.47862 16 O -0.46210 -0.00628 -0.69077 17 O 0.46934 -0.00077 -0.69167 18 O -0.00307 0.00468 0.00054 19 O -0.03292 -0.14813 0.34550 20 O -0.01604 -0.00059 -0.03965 21 O 0.00433 -0.01167 -0.06594 22 O -0.00604 -0.01103 -0.03203 23 O -0.00867 -0.01827 0.02066 24 O 0.03993 0.02174 -0.00561 25 O 0.01919 -0.01552 -0.00663 26 O -0.00098 -0.03870 0.01444 27 O -0.02666 -0.02863 0.00188 28 O 0.01405 -0.00947 -0.00706 29 O -0.00565 -0.00107 -0.33545 30 O 0.01989 -0.00050 0.49410 31 O -0.46235 0.00593 -0.69104 32 O 0.46872 0.00108 -0.69177 33 O -0.00663 -0.00149 0.00624 34 O -0.03661 -0.00751 0.58957 35 O -0.01520 -0.00124 -0.04041 36 O 0.00336 0.00876 -0.06659 37 O 0.00205 0.00506 0.11576 38 O -0.01099 0.00247 0.00149 39 O 0.02112 -0.01562 -0.00756 40 O 0.01613 0.00020 -0.00548 41 O -0.04278 -0.01132 0.00369 42 O -0.01834 0.01950 -0.00155 43 O 0.02309 0.01330 -0.00824 44 O -0.00638 0.00318 1.37630 45 O -0.00716 -0.00225 1.37507 46 O 0.02919 0.00075 1.35932 47 Ru -0.00032 0.01326 1.71787 48 Ru 0.02352 0.00120 -2.33753 49 Ru 0.03291 -0.04440 0.31248 50 Ru 0.02982 0.00059 -0.39288 51 Ru -0.01949 -0.03504 -0.05105 52 Ru 0.00800 0.01863 0.00024 53 Ru 0.01168 -0.00305 0.04561 54 Ru -0.01659 -0.00065 -0.00685 55 Ru -0.00056 -0.01343 1.71730 56 Ru -0.03268 0.02147 -2.28759 57 Ru 0.03038 0.03526 0.31677 58 Ru 0.02884 0.17077 -0.33663 59 Ru -0.02025 0.01980 -0.03353 60 Ru 0.00411 0.00357 -0.00266 61 Ru -0.00835 0.00272 0.05064 62 Ru -0.00331 0.00007 1.72669 63 Ru -0.03205 -0.02307 -2.28997 64 Ru -0.03626 -0.00045 0.38201 65 Ru 0.02835 -0.16789 -0.33887 66 Ru -0.00934 -0.01032 -0.04139 67 Ru 0.00477 -0.01927 -0.00024 68 Ru -0.00091 -0.00390 0.04787 69 O -0.08957 -0.00187 0.02501 70 O -0.00816 0.00394 -0.06415 71 O 0.00454 -0.00646 -0.07006 72 O 0.07919 -0.00597 0.01848 73 Ni -0.00433 0.02610 -0.01469 74 Ni 0.00348 -0.02428 -0.00873 75 O 0.07152 -0.00605 -0.07323 76 H 0.05336 -0.00449 0.01633 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O ONi O O O O Ru Ni O O O O RuO 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 3.192784 -0.003392 20.164962 ( 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 0.009970 0.030448 23.336102 ( 0.0000, 0.0000, 0.0000) 9 O 3.184099 0.015142 22.702051 ( 0.0000, 0.0000, 0.0000) 10 O 1.237933 1.551604 21.405264 ( 0.0000, 0.0000, 0.0000) 11 O 5.133958 1.550668 21.408014 ( 0.0000, 0.0000, 0.0000) 12 O 0.010586 0.068304 25.788852 ( 0.0000, 0.0000, 0.0000) 13 O 4.436378 1.543673 24.631432 ( 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 3.192581 3.109500 20.166039 ( 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 0.009023 3.072005 23.336583 ( 0.0000, 0.0000, 0.0000) 23 O 3.184460 3.086895 22.702647 ( 0.0000, 0.0000, 0.0000) 24 O 1.238410 4.656112 21.410250 ( 0.0000, 0.0000, 0.0000) 25 O 5.136371 4.657319 21.415719 ( 0.0000, 0.0000, 0.0000) 26 O 0.001856 3.020875 25.787185 ( 0.0000, 0.0000, 0.0000) 27 O 4.439630 4.615507 24.589007 ( 0.0000, 0.0000, 0.0000) 28 O 1.983159 4.637896 24.630384 ( 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 3.188453 6.216106 20.177217 ( 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 0.022869 6.213717 23.337723 ( 0.0000, 0.0000, 0.0000) 38 O 3.205180 6.215308 22.667023 ( 0.0000, 0.0000, 0.0000) 39 O 1.237678 7.774604 21.409581 ( 0.0000, 0.0000, 0.0000) 40 O 5.136011 7.770687 21.415329 ( 0.0000, 0.0000, 0.0000) 41 O -0.114114 6.207195 25.794908 ( 0.0000, 0.0000, 0.0000) 42 O 4.440127 7.812087 24.590088 ( 0.0000, 0.0000, 0.0000) 43 O 1.981489 7.789250 24.625805 ( 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 -0.012391 -0.012778 21.428343 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.179990 1.551507 21.450830 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.212425 -0.025866 24.874678 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014468 1.547348 24.679775 ( 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 -0.012006 3.116608 21.428169 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.181348 4.644268 21.439573 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214250 3.126883 24.870918 ( 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 -0.013607 6.214979 21.473671 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.180569 7.787441 21.439754 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.227829 6.215591 24.662482 ( 0.0000, 0.0000, 0.0000) 69 O 3.202725 6.213714 26.571432 ( 0.0000, 0.0000, 0.0000) 70 O 3.236566 3.048049 26.558775 ( 0.0000, 0.0000, 0.0000) 71 O 3.225095 0.038073 26.563177 ( 0.0000, 0.0000, 0.0000) 72 O 1.982114 1.551088 24.664547 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.009572 7.810476 24.578679 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.009527 4.610043 24.579647 ( 0.0000, 0.0000, 1.1000) 75 O 2.207163 6.184076 27.366135 ( 0.0000, 0.0000, 0.0000) 76 H 0.634107 6.205620 26.445109 ( 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 09:31:38 -3.02 +inf -538.255927 3 1 +0.0000 iter: 2 09:32:43 -2.10 -2.02 -559.142176 4 1 +0.0000 iter: 3 09:33:49 -2.49 -1.46 -537.899904 4 1 +0.0000 iter: 4 09:34:55 -2.85 -2.14 -536.997494 3 1 -0.0000 iter: 5 09:36:00 -3.04 -2.60 -536.900896 3 1 +0.0000 iter: 6 09:37:06 -4.12 -2.81 -536.873785 3 1 +0.0000 iter: 7 09:38:11 -4.72 -3.31 -536.872476 3 1 +0.0000 iter: 8 09:39:17 -5.01 -3.36 -536.870078 2 1 +0.0000 iter: 9 09:40:23 -4.93 -3.44 -536.880371 3 1 +0.0000 iter: 10 09:41:29 -5.20 -3.04 -536.868546 3 1 +0.0000 iter: 11 09:42:34 -5.63 -3.62 -536.868359 2 1 +0.0000 iter: 12 09:43:40 -5.53 -3.70 -536.868310 2 1 +0.0000 iter: 13 09:44:46 -5.80 -3.77 -536.868041 2 1 +0.0000 iter: 14 09:45:51 -5.84 -3.85 -536.868496 2 1 +0.0000 iter: 15 09:46:57 -5.98 -3.71 -536.868018 2 1 +0.0000 iter: 16 09:48:03 -5.98 -3.95 -536.868041 2 1 +0.0000 iter: 17 09:49:08 -5.84 -3.90 -536.867877 2 1 +0.0000 iter: 18 09:50:14 -5.89 -4.07 -536.867781 2 1 +0.0000 iter: 19 09:51:20 -6.04 -4.14 -536.867642 2 1 +0.0000 Converged after 19 iterations. Dipole moment: (-55.576485, -57.449009, -0.348315) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000008) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000002) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000002) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000001) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, 0.000002) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000002) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, 0.000007) 55 Ru ( 0.000000, 0.000000, -0.000001) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000002) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, -0.000001) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, -0.000001) 68 Ru ( 0.000000, 0.000000, 0.000010) 69 O ( 0.000000, 0.000000, -0.000004) 70 O ( 0.000000, 0.000000, 0.000000) 71 O ( 0.000000, 0.000000, 0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, 0.000005) 74 Ni ( 0.000000, 0.000000, 0.000004) 75 O ( 0.000000, 0.000000, -0.000007) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +406.262651 Potential: -568.557926 External: +0.000000 XC: -399.629684 Entropy (-ST): -0.435045 Local: +25.274840 -------------------------- Free energy: -537.085165 Extrapolated: -536.867642 Dipole-layer corrected work functions: 5.704607, 6.761365 eV Spin contamination: 0.000033 electrons Fermi level: -6.23299 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.30736 0.27190 -6.30736 0.27190 0 347 -6.29567 0.25931 -6.29567 0.25931 0 348 -6.27844 0.23760 -6.27843 0.23760 0 349 -6.21931 0.14401 -6.21931 0.14401 1 346 -6.30776 0.27230 -6.30777 0.27230 1 347 -6.28276 0.24338 -6.28276 0.24338 1 348 -6.21890 0.14335 -6.21890 0.14335 1 349 -6.19172 0.10155 -6.19172 0.10154 No gap Forces in eV/Ang: 0 O -0.00375 0.04702 -0.35194 1 O -0.01105 -0.01227 0.48192 2 O -0.45119 0.00020 -0.68843 3 O 0.45594 -0.00006 -0.68858 4 O 0.00783 -0.00076 0.00254 5 O -0.03146 0.13282 0.33706 6 O 0.01647 -0.00021 -0.04387 7 O -0.01997 0.00022 -0.04616 8 O 0.01145 -0.02306 0.00205 9 O -0.00011 0.00096 0.00149 10 O -0.02824 -0.00355 0.00630 11 O -0.01088 -0.00167 -0.00076 12 O 0.00603 -0.01689 -0.01213 13 O -0.03080 -0.00530 -0.01473 14 O -0.00445 -0.05107 -0.35145 15 O -0.01060 0.01315 0.48094 16 O -0.46081 -0.00651 -0.69155 17 O 0.46800 -0.00081 -0.69255 18 O 0.00453 -0.00378 0.00084 19 O -0.02950 -0.14557 0.34266 20 O -0.01406 0.00010 -0.04406 21 O 0.00206 -0.01220 -0.07143 22 O 0.01989 0.01407 0.01550 23 O 0.00142 -0.00996 0.00802 24 O -0.02010 -0.00783 0.01453 25 O -0.00796 0.00139 0.01560 26 O 0.01039 0.01141 -0.01913 27 O 0.01482 0.00169 -0.01377 28 O -0.01101 -0.01097 -0.00381 29 O -0.00529 0.00022 -0.34166 30 O 0.02017 0.00004 0.49554 31 O -0.46113 0.00598 -0.69158 32 O 0.46742 0.00089 -0.69235 33 O 0.01232 -0.00282 0.00036 34 O -0.03939 -0.01013 0.58811 35 O -0.01387 -0.00216 -0.04484 36 O 0.00194 0.00879 -0.07206 37 O 0.01110 -0.00740 -0.05847 38 O 0.01702 -0.00239 -0.01335 39 O -0.01658 0.00078 0.01324 40 O -0.00862 -0.00491 0.01191 41 O -0.01026 -0.00078 0.06304 42 O 0.00757 -0.00561 -0.00801 43 O -0.00853 0.00458 -0.00087 44 O -0.00636 0.00257 1.36401 45 O -0.00693 -0.00153 1.36297 46 O 0.02951 0.00031 1.34701 47 Ru -0.00021 0.01290 1.71699 48 Ru 0.02329 0.00037 -2.35027 49 Ru 0.03287 -0.04320 0.29732 50 Ru 0.03001 0.00096 -0.40127 51 Ru 0.01485 -0.00955 -0.04427 52 Ru 0.02704 0.01446 -0.01517 53 Ru 0.03817 -0.01743 -0.03961 54 Ru 0.04254 -0.01240 -0.02968 55 Ru -0.00041 -0.01333 1.71593 56 Ru -0.03302 0.02086 -2.30078 57 Ru 0.03031 0.03697 0.30697 58 Ru 0.02881 0.17105 -0.34268 59 Ru 0.02050 -0.00135 -0.04593 60 Ru 0.01611 0.00515 0.00032 61 Ru 0.01539 0.02139 -0.02469 62 Ru -0.00329 0.00034 1.72671 63 Ru -0.03203 -0.02184 -2.30282 64 Ru -0.03644 -0.00251 0.37572 65 Ru 0.02830 -0.16750 -0.34406 66 Ru 0.01552 -0.00457 -0.00404 67 Ru 0.00959 -0.01431 -0.01217 68 Ru -0.03026 -0.00618 -0.01174 69 O 0.04057 -0.00352 -0.04931 70 O 0.00319 -0.01677 0.02798 71 O 0.00865 -0.00179 0.03065 72 O -0.01383 -0.00573 -0.01160 73 Ni -0.00390 0.03865 0.02290 74 Ni -0.00034 -0.03392 0.00873 75 O -0.07456 -0.00096 0.04828 76 H 0.00649 -0.00855 -0.02848 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O ONi O O O O Ru Ni O O O O RuO 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 3.192839 -0.003390 20.165264 ( 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 0.010163 0.029843 23.335821 ( 0.0000, 0.0000, 0.0000) 9 O 3.184132 0.015115 22.702356 ( 0.0000, 0.0000, 0.0000) 10 O 1.236731 1.551602 21.405713 ( 0.0000, 0.0000, 0.0000) 11 O 5.133611 1.550661 21.408250 ( 0.0000, 0.0000, 0.0000) 12 O 0.010804 0.067480 25.787993 ( 0.0000, 0.0000, 0.0000) 13 O 4.434832 1.543797 24.631229 ( 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 3.192590 3.109281 20.166117 ( 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 0.009276 3.072467 23.337265 ( 0.0000, 0.0000, 0.0000) 23 O 3.184628 3.087069 22.702442 ( 0.0000, 0.0000, 0.0000) 24 O 1.237781 4.655529 21.410420 ( 0.0000, 0.0000, 0.0000) 25 O 5.135977 4.657523 21.415938 ( 0.0000, 0.0000, 0.0000) 26 O 0.001946 3.021903 25.786652 ( 0.0000, 0.0000, 0.0000) 27 O 4.440070 4.615925 24.588658 ( 0.0000, 0.0000, 0.0000) 28 O 1.982670 4.638025 24.630430 ( 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 3.188671 6.216089 20.177159 ( 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 0.023036 6.213171 23.336029 ( 0.0000, 0.0000, 0.0000) 38 O 3.205462 6.215222 22.666676 ( 0.0000, 0.0000, 0.0000) 39 O 1.237311 7.774945 21.409857 ( 0.0000, 0.0000, 0.0000) 40 O 5.135666 7.770609 21.415550 ( 0.0000, 0.0000, 0.0000) 41 O -0.114721 6.207405 25.795441 ( 0.0000, 0.0000, 0.0000) 42 O 4.440414 7.811700 24.589951 ( 0.0000, 0.0000, 0.0000) 43 O 1.980959 7.788908 24.625990 ( 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 -0.012421 -0.012700 21.428064 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.180035 1.551538 21.450862 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.212396 -0.026070 24.874459 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014863 1.547282 24.679295 ( 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 -0.012020 3.116492 21.427977 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.181466 4.644254 21.439659 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214037 3.127190 24.870842 ( 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 -0.013588 6.214931 21.473593 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.180644 7.787465 21.439779 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.227467 6.215528 24.662188 ( 0.0000, 0.0000, 0.0000) 69 O 3.203134 6.213592 26.572178 ( 0.0000, 0.0000, 0.0000) 70 O 3.236866 3.047570 26.559480 ( 0.0000, 0.0000, 0.0000) 71 O 3.224959 0.038153 26.563736 ( 0.0000, 0.0000, 0.0000) 72 O 1.981080 1.551093 24.664035 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.009397 7.810577 24.579050 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.009313 4.609914 24.579853 ( 0.0000, 0.0000, 1.1000) 75 O 2.206385 6.184288 27.367612 ( 0.0000, 0.0000, 0.0000) 76 H 0.633580 6.205551 26.444601 ( 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 09:53:41 -3.57 +inf -537.831204 3 1 +0.0000 iter: 2 09:54:47 -2.42 -2.12 -553.101083 3 1 +0.0000 iter: 3 09:55:52 -2.61 -1.48 -536.903777 3 1 +0.0000 iter: 4 09:56:57 -3.54 -2.95 -536.877276 3 1 +0.0000 iter: 5 09:58:03 -4.17 -3.29 -536.872827 2 1 +0.0000 iter: 6 09:59:08 -4.34 -3.38 -536.874526 2 1 +0.0000 iter: 7 10:00:14 -4.96 -3.34 -536.869510 2 1 +0.0000 iter: 8 10:01:19 -5.32 -3.60 -536.868990 2 1 +0.0000 iter: 9 10:02:25 -5.40 -3.77 -536.868641 2 1 +0.0000 iter: 10 10:03:30 -5.40 -3.85 -536.868669 2 1 +0.0000 iter: 11 10:04:35 -6.21 -3.93 -536.868376 2 1 +0.0000 iter: 12 10:05:41 -5.89 -4.02 -536.868458 2 1 +0.0000 iter: 13 10:06:46 -6.34 -4.02 -536.868360 2 1 +0.0000 Converged after 13 iterations. Dipole moment: (-55.598231, -57.360669, -0.351148) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000012) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000002) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000002) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000001) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000002) 48 Ru ( 0.000000, 0.000000, 0.000003) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000003) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, 0.000007) 55 Ru ( 0.000000, 0.000000, -0.000001) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000003) 60 Ru ( 0.000000, 0.000000, -0.000002) 61 Ru ( 0.000000, 0.000000, 0.000000) 62 Ru ( 0.000000, 0.000000, -0.000001) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, -0.000002) 68 Ru ( 0.000000, 0.000000, 0.000011) 69 O ( 0.000000, 0.000000, -0.000005) 70 O ( 0.000000, 0.000000, 0.000000) 71 O ( 0.000000, 0.000000, 0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, 0.000007) 74 Ni ( 0.000000, 0.000000, 0.000006) 75 O ( 0.000000, 0.000000, -0.000008) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +406.415443 Potential: -568.732682 External: +0.000000 XC: -399.611826 Entropy (-ST): -0.434381 Local: +25.277894 -------------------------- Free energy: -537.085551 Extrapolated: -536.868360 Dipole-layer corrected work functions: 5.704601, 6.769954 eV Spin contamination: 0.000041 electrons Fermi level: -6.23728 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.31083 0.27107 -6.31083 0.27107 0 347 -6.30042 0.25984 -6.30042 0.25984 0 348 -6.28231 0.23703 -6.28231 0.23703 0 349 -6.22183 0.14113 -6.22183 0.14113 1 346 -6.31269 0.27293 -6.31269 0.27293 1 347 -6.28722 0.24361 -6.28722 0.24361 1 348 -6.22439 0.14530 -6.22439 0.14530 1 349 -6.19626 0.10190 -6.19626 0.10190 No gap Forces in eV/Ang: 0 O -0.00365 0.04743 -0.34579 1 O -0.01094 -0.01234 0.48406 2 O -0.45044 0.00014 -0.69253 3 O 0.45531 -0.00014 -0.69255 4 O -0.00304 0.00481 0.01232 5 O -0.03269 0.13286 0.34725 6 O 0.01550 -0.00069 -0.03757 7 O -0.01875 -0.00051 -0.03775 8 O -0.00445 -0.04219 0.01194 9 O -0.00927 -0.00619 0.01649 10 O -0.05997 -0.00135 0.01145 11 O -0.02780 -0.00163 0.00639 12 O -0.00731 -0.03130 -0.04281 13 O -0.07119 -0.00329 -0.01361 14 O -0.00447 -0.05067 -0.34531 15 O -0.01043 0.01306 0.48273 16 O -0.46028 -0.00663 -0.69558 17 O 0.46747 -0.00088 -0.69624 18 O -0.00558 -0.01572 -0.00076 19 O -0.03292 -0.14640 0.35316 20 O -0.01564 -0.00102 -0.03800 21 O 0.00367 -0.01165 -0.06228 22 O 0.00224 0.02827 0.04581 23 O -0.00290 0.00233 -0.00044 24 O -0.03015 -0.02159 -0.00242 25 O -0.02515 0.00315 0.00047 26 O -0.00371 0.02739 -0.02750 27 O 0.01371 0.00985 -0.00441 28 O -0.00574 0.01253 0.00789 29 O -0.00506 -0.00035 -0.33593 30 O 0.02127 -0.00002 0.49794 31 O -0.46041 0.00621 -0.69576 32 O 0.46673 0.00103 -0.69618 33 O -0.00123 -0.00311 -0.00010 34 O -0.03370 -0.00894 0.59760 35 O -0.01489 -0.00106 -0.03882 36 O 0.00272 0.00865 -0.06292 37 O 0.01818 -0.02455 -0.07030 38 O -0.00291 -0.00479 -0.02269 39 O -0.02094 0.00874 0.00114 40 O -0.01933 -0.00300 0.00075 41 O -0.00305 0.00517 0.03485 42 O 0.00597 -0.00946 -0.00143 43 O -0.00985 -0.02630 0.00643 44 O -0.00616 0.00287 1.37232 45 O -0.00677 -0.00192 1.37123 46 O 0.02867 0.00043 1.35596 47 Ru -0.00014 0.01271 1.70481 48 Ru 0.02321 0.00050 -2.33967 49 Ru 0.03156 -0.04312 0.31433 50 Ru 0.03031 0.00104 -0.38709 51 Ru -0.00100 -0.02102 -0.05113 52 Ru 0.00949 0.00845 -0.01537 53 Ru 0.02947 -0.02536 0.00921 54 Ru -0.00669 -0.01502 0.02564 55 Ru -0.00036 -0.01297 1.70413 56 Ru -0.03307 0.02100 -2.28977 57 Ru 0.02924 0.03754 0.32165 58 Ru 0.02985 0.16885 -0.32739 59 Ru -0.00029 0.00502 -0.04560 60 Ru -0.00345 0.00880 -0.01316 61 Ru 0.00814 0.02792 0.02246 62 Ru -0.00339 0.00017 1.71419 63 Ru -0.03223 -0.02203 -2.29198 64 Ru -0.04035 -0.00288 0.38798 65 Ru 0.02956 -0.16548 -0.32799 66 Ru 0.02002 0.00124 -0.02921 67 Ru -0.00536 -0.01585 -0.01237 68 Ru -0.02923 -0.00470 0.03032 69 O 0.04685 -0.00385 -0.04983 70 O 0.00607 -0.01770 0.01693 71 O 0.00282 -0.00397 0.01918 72 O -0.06647 -0.00243 -0.01106 73 Ni -0.00364 0.02998 0.01260 74 Ni 0.00092 -0.02544 0.00798 75 O -0.05749 -0.00363 0.05178 76 H 0.01706 -0.00783 -0.01475 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O ONi O O O O Ru 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 3.194104 -0.003667 20.166844 ( 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 0.012408 0.026972 23.332873 ( 0.0000, 0.0000, 0.0000) 9 O 3.185060 0.015437 22.703552 ( 0.0000, 0.0000, 0.0000) 10 O 1.230369 1.551280 21.407469 ( 0.0000, 0.0000, 0.0000) 11 O 5.132469 1.550577 21.408866 ( 0.0000, 0.0000, 0.0000) 12 O 0.013028 0.062964 25.784529 ( 0.0000, 0.0000, 0.0000) 13 O 4.427205 1.544462 24.629995 ( 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 3.193388 3.108623 20.166536 ( 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 0.012493 3.074356 23.339692 ( 0.0000, 0.0000, 0.0000) 23 O 3.186301 3.087381 22.702193 ( 0.0000, 0.0000, 0.0000) 24 O 1.234148 4.652673 21.412338 ( 0.0000, 0.0000, 0.0000) 25 O 5.134317 4.658709 21.417934 ( 0.0000, 0.0000, 0.0000) 26 O 0.003817 3.027941 25.783766 ( 0.0000, 0.0000, 0.0000) 27 O 4.442929 4.617998 24.585730 ( 0.0000, 0.0000, 0.0000) 28 O 1.979544 4.637304 24.630068 ( 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 3.190892 6.215861 20.176800 ( 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 0.023761 6.210710 23.324907 ( 0.0000, 0.0000, 0.0000) 38 O 3.208629 6.214713 22.664888 ( 0.0000, 0.0000, 0.0000) 39 O 1.235038 7.776297 21.412199 ( 0.0000, 0.0000, 0.0000) 40 O 5.133994 7.769887 21.417402 ( 0.0000, 0.0000, 0.0000) 41 O -0.120126 6.208453 25.802144 ( 0.0000, 0.0000, 0.0000) 42 O 4.442307 7.809489 24.588806 ( 0.0000, 0.0000, 0.0000) 43 O 1.977997 7.788503 24.626448 ( 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 -0.011249 -0.012261 21.425071 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.182005 1.552412 21.450658 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.214556 -0.027238 24.871476 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.020297 1.546477 24.674402 ( 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 -0.010419 3.115653 21.425194 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.183376 4.644138 21.440790 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213884 3.129516 24.868943 ( 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 -0.012627 6.214521 21.473628 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.181920 7.787517 21.439757 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.224095 6.215057 24.659754 ( 0.0000, 0.0000, 0.0000) 69 O 3.205422 6.212527 26.576833 ( 0.0000, 0.0000, 0.0000) 70 O 3.238218 3.044921 26.565213 ( 0.0000, 0.0000, 0.0000) 71 O 3.224668 0.038749 26.567402 ( 0.0000, 0.0000, 0.0000) 72 O 1.976854 1.550874 24.660700 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.008372 7.813326 24.582835 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.008088 4.607767 24.581712 ( 0.0000, 0.0000, 1.1000) 75 O 2.199738 6.185069 27.377059 ( 0.0000, 0.0000, 0.0000) 76 H 0.630512 6.205122 26.440538 ( 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 10:09:07 -2.32 +inf -543.739624 4 1 +0.0000 iter: 2 10:10:12 -1.34 -1.65 -651.994286 35 1 +0.0000 iter: 3 10:11:18 -1.62 -1.17 -538.638849 34 1 +0.0000 iter: 4 10:12:24 -2.15 -2.03 -536.987633 4 1 +0.0000 iter: 5 10:13:29 -2.53 -2.62 -536.924732 3 1 +0.0000 iter: 6 10:14:34 -3.34 -2.69 -536.881549 3 1 +0.0000 iter: 7 10:15:40 -3.70 -2.98 -536.867015 3 1 +0.0000 iter: 8 10:16:45 -4.06 -3.14 -536.863629 2 1 +0.0000 iter: 9 10:17:50 -4.53 -3.18 -536.861426 2 1 +0.0000 iter: 10 10:18:56 -4.87 -3.26 -536.860959 3 1 +0.0000 iter: 11 10:20:01 -4.92 -3.27 -536.859087 3 1 +0.0000 iter: 12 10:21:07 -4.82 -3.34 -536.857847 2 1 +0.0000 iter: 13 10:22:12 -4.94 -3.41 -536.860881 3 1 +0.0000 iter: 14 10:23:18 -5.24 -3.18 -536.857524 3 1 +0.0000 iter: 15 10:24:23 -5.36 -3.42 -536.856786 3 1 +0.0000 iter: 16 10:25:29 -5.15 -3.55 -536.856312 3 1 +0.0000 iter: 17 10:26:34 -5.16 -3.65 -536.856144 3 1 +0.0000 iter: 18 10:27:40 -5.98 -3.66 -536.856419 2 1 +0.0000 iter: 19 10:28:46 -5.63 -3.67 -536.855809 3 1 +0.0000 iter: 20 10:29:51 -5.63 -3.89 -536.855780 2 1 +0.0000 iter: 21 10:30:57 -5.84 -3.92 -536.855682 2 1 +0.0000 iter: 22 10:32:03 -6.08 -3.98 -536.856738 3 1 +0.0000 iter: 23 10:33:09 -6.15 -3.65 -536.855743 2 1 +0.0000 iter: 24 10:34:14 -6.40 -4.08 -536.855769 2 1 +0.0000 Converged after 24 iterations. Dipole moment: (-56.186550, -56.904688, -0.367326) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000007) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000002) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000002) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000001) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000002) 48 Ru ( 0.000000, 0.000000, 0.000002) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000004) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, 0.000004) 55 Ru ( 0.000000, 0.000000, -0.000002) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000003) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, 0.000000) 62 Ru ( 0.000000, 0.000000, -0.000002) 63 Ru ( 0.000000, 0.000000, -0.000002) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000001) 67 Ru ( 0.000000, 0.000000, -0.000001) 68 Ru ( 0.000000, 0.000000, 0.000007) 69 O ( 0.000000, 0.000000, -0.000004) 70 O ( 0.000000, 0.000000, 0.000001) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, 0.000009) 74 Ni ( 0.000000, 0.000000, 0.000008) 75 O ( 0.000000, 0.000000, -0.000006) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +403.637796 Potential: -566.430797 External: +0.000000 XC: -399.135550 Entropy (-ST): -0.433531 Local: +25.289547 -------------------------- Free energy: -537.072535 Extrapolated: -536.855769 Dipole-layer corrected work functions: 5.703695, 6.818131 eV Spin contamination: 0.000041 electrons Fermi level: -6.26091 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.33470 0.27131 -6.33470 0.27131 0 347 -6.32352 0.25923 -6.32352 0.25923 0 348 -6.30777 0.23951 -6.30777 0.23951 0 349 -6.24307 0.13724 -6.24307 0.13723 1 346 -6.33691 0.27351 -6.33691 0.27351 1 347 -6.31182 0.24486 -6.31182 0.24487 1 348 -6.24692 0.14349 -6.24692 0.14349 1 349 -6.21988 0.10187 -6.21988 0.10187 No gap Forces in eV/Ang: 0 O -0.00328 0.04941 -0.34867 1 O -0.01066 -0.01430 0.47980 2 O -0.45417 0.00004 -0.68507 3 O 0.45905 -0.00026 -0.68526 4 O -0.02949 0.01634 -0.03035 5 O -0.02991 0.13584 0.31645 6 O 0.01480 -0.00204 -0.03926 7 O -0.01631 -0.00175 -0.03574 8 O -0.01579 0.02159 0.05764 9 O -0.02293 -0.01113 -0.01894 10 O 0.19497 0.00488 -0.03002 11 O 0.03234 0.00344 -0.01361 12 O -0.02550 0.10048 0.00692 13 O 0.25251 -0.01009 0.01520 14 O -0.00412 -0.05129 -0.34777 15 O -0.00981 0.01358 0.48007 16 O -0.46377 -0.00647 -0.68791 17 O 0.47098 -0.00098 -0.68899 18 O -0.02121 0.00402 -0.01078 19 O -0.03120 -0.15135 0.32227 20 O -0.01548 -0.00250 -0.04233 21 O 0.00595 -0.01252 -0.06164 22 O -0.03734 -0.04775 -0.07830 23 O -0.02588 -0.00139 0.01331 24 O 0.13668 0.03441 -0.05291 25 O 0.06378 -0.04772 -0.04184 26 O -0.02736 -0.12472 0.02145 27 O -0.10252 -0.01612 0.03194 28 O 0.06996 0.05506 0.00447 29 O -0.00588 -0.00171 -0.33858 30 O 0.01884 0.00022 0.49324 31 O -0.46391 0.00612 -0.68806 32 O 0.47013 0.00138 -0.68906 33 O -0.04315 -0.00224 0.01756 34 O -0.02980 -0.00694 0.59934 35 O -0.01453 0.00053 -0.04343 36 O 0.00517 0.01012 -0.06194 37 O -0.00359 0.01019 0.35206 38 O -0.07002 0.00894 0.02544 39 O 0.09790 -0.02248 -0.06141 40 O 0.05985 0.01664 -0.04104 41 O -0.19049 -0.03443 -0.26234 42 O -0.05588 0.01568 0.00836 43 O 0.07446 -0.03441 -0.00504 44 O -0.00536 0.00312 1.36321 45 O -0.00656 -0.00226 1.36181 46 O 0.02795 0.00094 1.34702 47 Ru -0.00057 0.01340 1.72843 48 Ru 0.02223 0.00171 -2.34388 49 Ru 0.03036 -0.04334 0.31518 50 Ru 0.02684 0.00084 -0.41791 51 Ru -0.10235 -0.07535 0.00431 52 Ru -0.08852 -0.02412 0.01165 53 Ru -0.06234 -0.00359 0.29689 54 Ru -0.22614 0.01629 0.09877 55 Ru -0.00077 -0.01347 1.72816 56 Ru -0.03169 0.02135 -2.29472 57 Ru 0.02685 0.03756 0.31161 58 Ru 0.02730 0.17832 -0.35282 59 Ru -0.12369 0.04523 0.06413 60 Ru -0.08077 0.01371 -0.05286 61 Ru -0.02495 -0.03039 0.35204 62 Ru -0.00332 -0.00004 1.73720 63 Ru -0.03108 -0.02307 -2.29577 64 Ru -0.03593 -0.00352 0.37371 65 Ru 0.02697 -0.17532 -0.35477 66 Ru -0.03399 0.00603 -0.18146 67 Ru -0.05610 -0.02375 -0.00521 68 Ru -0.02258 -0.00184 0.17412 69 O -0.43701 -0.01165 0.18754 70 O -0.02053 0.04413 -0.35257 71 O 0.00243 -0.02563 -0.29703 72 O 0.12765 0.00273 0.05067 73 Ni 0.00267 -0.07599 -0.07898 74 Ni 0.00756 0.05904 -0.03056 75 O 0.40966 -0.00144 -0.38516 76 H 0.18659 -0.00461 0.14587 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O ONi O O O O Ru Ni O O O O RuO 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 3.192976 -0.003386 20.165587 ( 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 0.010437 0.029107 23.335434 ( 0.0000, 0.0000, 0.0000) 9 O 3.184145 0.015112 22.702571 ( 0.0000, 0.0000, 0.0000) 10 O 1.235484 1.551516 21.406025 ( 0.0000, 0.0000, 0.0000) 11 O 5.133319 1.550613 21.408374 ( 0.0000, 0.0000, 0.0000) 12 O 0.011044 0.066699 25.787249 ( 0.0000, 0.0000, 0.0000) 13 O 4.433464 1.543848 24.630945 ( 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 3.192632 3.109083 20.166136 ( 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 0.009754 3.072863 23.337858 ( 0.0000, 0.0000, 0.0000) 23 O 3.184810 3.087119 22.702402 ( 0.0000, 0.0000, 0.0000) 24 O 1.237154 4.654968 21.410602 ( 0.0000, 0.0000, 0.0000) 25 O 5.135626 4.657628 21.416175 ( 0.0000, 0.0000, 0.0000) 26 O 0.002156 3.022820 25.786068 ( 0.0000, 0.0000, 0.0000) 27 O 4.440540 4.616242 24.588211 ( 0.0000, 0.0000, 0.0000) 28 O 1.982237 4.638105 24.630457 ( 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 3.188935 6.216010 20.177134 ( 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 0.023306 6.212626 23.334246 ( 0.0000, 0.0000, 0.0000) 38 O 3.205806 6.215108 22.666156 ( 0.0000, 0.0000, 0.0000) 39 O 1.236911 7.775143 21.410117 ( 0.0000, 0.0000, 0.0000) 40 O 5.135352 7.770488 21.415763 ( 0.0000, 0.0000, 0.0000) 41 O -0.115539 6.207527 25.796366 ( 0.0000, 0.0000, 0.0000) 42 O 4.440739 7.811341 24.589787 ( 0.0000, 0.0000, 0.0000) 43 O 1.980516 7.788546 24.626146 ( 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 -0.012403 -0.012684 21.427537 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.180150 1.551562 21.450833 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.212722 -0.026349 24.874427 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015494 1.547086 24.678951 ( 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 -0.011953 3.116310 21.427573 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.181599 4.644194 21.439753 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214009 3.127554 24.871027 ( 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 -0.013402 6.214879 21.473414 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.180687 7.787498 21.439763 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.226949 6.215416 24.661832 ( 0.0000, 0.0000, 0.0000) 69 O 3.203461 6.213381 26.572683 ( 0.0000, 0.0000, 0.0000) 70 O 3.237109 3.047030 26.560082 ( 0.0000, 0.0000, 0.0000) 71 O 3.225006 0.038201 26.564180 ( 0.0000, 0.0000, 0.0000) 72 O 1.980088 1.551034 24.663509 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.009212 7.810816 24.579782 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.009119 4.609632 24.580291 ( 0.0000, 0.0000, 1.1000) 75 O 2.205476 6.184384 27.369054 ( 0.0000, 0.0000, 0.0000) 76 H 0.633599 6.205377 26.443941 ( 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 10:36:35 -2.57 +inf -538.913351 3 1 +0.0000 iter: 2 10:37:41 -2.05 -1.99 -564.366637 4 1 +0.0000 iter: 3 10:38:46 -2.14 -1.40 -537.841528 4 1 -0.0000 iter: 4 10:39:51 -3.22 -2.14 -536.977025 3 1 +0.0000 iter: 5 10:40:57 -4.02 -2.60 -536.914067 3 1 +0.0000 iter: 6 10:42:02 -3.98 -2.86 -536.987648 3 1 +0.0000 iter: 7 10:43:08 -4.23 -2.54 -536.879153 3 1 +0.0000 iter: 8 10:44:13 -4.41 -3.14 -536.871946 3 1 +0.0000 iter: 9 10:45:19 -4.87 -3.32 -536.871319 3 1 +0.0000 iter: 10 10:46:24 -4.83 -3.33 -536.882910 3 1 +0.0000 iter: 11 10:47:29 -5.12 -3.02 -536.870393 3 1 +0.0000 iter: 12 10:48:35 -5.30 -3.38 -536.869561 3 1 +0.0000 iter: 13 10:49:41 -5.24 -3.53 -536.869322 2 1 +0.0000 iter: 14 10:50:46 -5.83 -3.56 -536.869710 2 1 +0.0000 iter: 15 10:51:51 -5.26 -3.42 -536.869653 3 1 +0.0000 iter: 16 10:52:57 -5.36 -3.52 -536.868885 3 1 +0.0000 iter: 17 10:54:02 -5.41 -3.67 -536.868508 2 1 +0.0000 iter: 18 10:55:08 -5.76 -3.88 -536.868868 2 1 -0.0000 iter: 19 10:56:13 -5.54 -3.70 -536.868169 2 1 -0.0000 iter: 20 10:57:19 -6.27 -3.88 -536.868142 2 1 -0.0000 iter: 21 10:58:24 -6.35 -4.03 -536.868052 2 1 -0.0000 Converged after 21 iterations. Dipole moment: (-55.663584, -57.253845, -0.352459) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000004) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000001) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000001) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000001) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, -0.000002) 48 Ru ( 0.000000, 0.000000, 0.000003) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000003) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, 0.000000) 55 Ru ( 0.000000, 0.000000, -0.000002) 56 Ru ( 0.000000, 0.000000, -0.000002) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000003) 60 Ru ( 0.000000, 0.000000, -0.000002) 61 Ru ( 0.000000, 0.000000, 0.000000) 62 Ru ( 0.000000, 0.000000, -0.000001) 63 Ru ( 0.000000, 0.000000, -0.000003) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000001) 67 Ru ( 0.000000, 0.000000, -0.000002) 68 Ru ( 0.000000, 0.000000, 0.000012) 69 O ( 0.000000, 0.000000, -0.000007) 70 O ( 0.000000, 0.000000, 0.000000) 71 O ( 0.000000, 0.000000, 0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, 0.000010) 74 Ni ( 0.000000, 0.000000, 0.000009) 75 O ( 0.000000, 0.000000, -0.000010) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +405.466244 Potential: -567.882406 External: +0.000000 XC: -399.514474 Entropy (-ST): -0.434643 Local: +25.279906 -------------------------- Free energy: -537.085374 Extrapolated: -536.868052 Dipole-layer corrected work functions: 5.704096, 6.773426 eV Spin contamination: 0.000052 electrons Fermi level: -6.23876 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.31270 0.27146 -6.31270 0.27146 0 347 -6.30165 0.25955 -6.30165 0.25955 0 348 -6.28433 0.23776 -6.28433 0.23776 0 349 -6.22370 0.14175 -6.22370 0.14175 1 346 -6.31400 0.27277 -6.31401 0.27277 1 347 -6.28878 0.24371 -6.28878 0.24371 1 348 -6.22514 0.14410 -6.22514 0.14410 1 349 -6.19765 0.10176 -6.19765 0.10176 No gap Forces in eV/Ang: 0 O -0.00390 0.04790 -0.35080 1 O -0.01113 -0.01246 0.48209 2 O -0.45277 0.00013 -0.68888 3 O 0.45770 -0.00015 -0.68918 4 O -0.00240 0.00552 -0.01345 5 O -0.03247 0.13541 0.33014 6 O 0.01609 -0.00085 -0.04122 7 O -0.01881 -0.00037 -0.04398 8 O 0.00150 -0.00794 0.02066 9 O -0.00739 -0.00043 -0.01196 10 O 0.06186 -0.00177 -0.00302 11 O 0.01376 -0.00043 -0.00596 12 O -0.00611 0.02992 0.00515 13 O 0.07970 -0.00379 -0.00691 14 O -0.00461 -0.05110 -0.35023 15 O -0.01058 0.01314 0.48118 16 O -0.46249 -0.00647 -0.69206 17 O 0.46973 -0.00085 -0.69303 18 O -0.00069 0.00364 -0.00385 19 O -0.03145 -0.14840 0.33556 20 O -0.01504 -0.00046 -0.04181 21 O 0.00362 -0.01206 -0.06884 22 O -0.00100 -0.00191 -0.02655 23 O -0.00881 -0.01082 0.00698 24 O 0.03709 0.01399 -0.00534 25 O 0.02246 -0.01642 -0.00294 26 O -0.00107 -0.04779 0.00288 27 O -0.02678 -0.00831 0.00267 28 O 0.01429 -0.00298 -0.00161 29 O -0.00588 -0.00045 -0.33944 30 O 0.02008 -0.00009 0.49638 31 O -0.46276 0.00601 -0.69218 32 O 0.46908 0.00104 -0.69296 33 O -0.00423 -0.00314 0.00693 34 O -0.03731 -0.00893 0.59651 35 O -0.01480 -0.00145 -0.04223 36 O 0.00339 0.00897 -0.06892 37 O 0.00677 0.00978 0.08768 38 O -0.01091 0.00472 -0.00116 39 O 0.02319 -0.01049 -0.00842 40 O 0.01896 0.00293 -0.00446 41 O -0.04354 -0.01466 -0.01900 42 O -0.01792 0.00158 -0.00148 43 O 0.02244 0.01043 -0.00138 44 O -0.00618 0.00283 1.37046 45 O -0.00690 -0.00188 1.36936 46 O 0.02908 0.00057 1.35373 47 Ru -0.00020 0.01301 1.71995 48 Ru 0.02345 0.00073 -2.34449 49 Ru 0.03390 -0.04360 0.30662 50 Ru 0.02958 0.00105 -0.39999 51 Ru -0.00411 -0.02289 -0.03957 52 Ru 0.01166 0.01210 -0.00684 53 Ru 0.02303 -0.02107 0.00161 54 Ru 0.00451 -0.00894 -0.04825 55 Ru -0.00040 -0.01331 1.71926 56 Ru -0.03298 0.02149 -2.29481 57 Ru 0.03098 0.03658 0.31157 58 Ru 0.02854 0.17374 -0.34250 59 Ru -0.00234 0.00709 -0.02708 60 Ru 0.00780 0.00753 -0.00346 61 Ru 0.00217 0.02144 0.01558 62 Ru -0.00317 0.00020 1.72925 63 Ru -0.03214 -0.02269 -2.29685 64 Ru -0.03576 -0.00240 0.37817 65 Ru 0.02801 -0.17026 -0.34425 66 Ru 0.00190 -0.00772 -0.03387 67 Ru 0.00674 -0.01723 -0.00759 68 Ru -0.02198 -0.00490 0.02162 69 O -0.10160 -0.00456 0.02656 70 O -0.00577 0.00534 -0.04731 71 O 0.00684 -0.01115 -0.03817 72 O 0.06467 -0.00400 0.00816 73 Ni -0.00112 0.02285 -0.00325 74 Ni 0.00456 -0.02224 -0.00243 75 O 0.07990 0.00159 -0.09220 76 H 0.03784 -0.00646 0.00958 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O ONi O O O O Ru Ni O O O O RuO 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 3.192718 -0.003261 20.165338 ( 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 0.010041 0.029309 23.336060 ( 0.0000, 0.0000, 0.0000) 9 O 3.183825 0.014998 22.702309 ( 0.0000, 0.0000, 0.0000) 10 O 1.236680 1.551503 21.405967 ( 0.0000, 0.0000, 0.0000) 11 O 5.133574 1.550564 21.408348 ( 0.0000, 0.0000, 0.0000) 12 O 0.010557 0.067604 25.787807 ( 0.0000, 0.0000, 0.0000) 13 O 4.435032 1.543677 24.630965 ( 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 3.192452 3.109155 20.166073 ( 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 0.009193 3.072677 23.337459 ( 0.0000, 0.0000, 0.0000) 23 O 3.184382 3.086972 22.702517 ( 0.0000, 0.0000, 0.0000) 24 O 1.237865 4.655394 21.410288 ( 0.0000, 0.0000, 0.0000) 25 O 5.136012 4.657278 21.415894 ( 0.0000, 0.0000, 0.0000) 26 O 0.001761 3.021383 25.786545 ( 0.0000, 0.0000, 0.0000) 27 O 4.439952 4.615911 24.588665 ( 0.0000, 0.0000, 0.0000) 28 O 1.982764 4.638140 24.630583 ( 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 3.188551 6.215977 20.177287 ( 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 0.023458 6.213036 23.336445 ( 0.0000, 0.0000, 0.0000) 38 O 3.205156 6.215213 22.666228 ( 0.0000, 0.0000, 0.0000) 39 O 1.237319 7.774892 21.409716 ( 0.0000, 0.0000, 0.0000) 40 O 5.135722 7.770567 21.415470 ( 0.0000, 0.0000, 0.0000) 41 O -0.114585 6.207181 25.795438 ( 0.0000, 0.0000, 0.0000) 42 O 4.440314 7.811542 24.589937 ( 0.0000, 0.0000, 0.0000) 43 O 1.981064 7.788660 24.626207 ( 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 -0.012507 -0.012838 21.427676 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.180000 1.551515 21.450877 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.212667 -0.026454 24.874462 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015098 1.547015 24.679180 ( 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 -0.012063 3.116355 21.427738 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.181488 4.644198 21.439679 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214042 3.127470 24.870758 ( 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 -0.013520 6.214815 21.473453 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.180614 7.787406 21.439745 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.227434 6.215428 24.662107 ( 0.0000, 0.0000, 0.0000) 69 O 3.202917 6.213540 26.571960 ( 0.0000, 0.0000, 0.0000) 70 O 3.237001 3.047220 26.559249 ( 0.0000, 0.0000, 0.0000) 71 O 3.225211 0.037986 26.563772 ( 0.0000, 0.0000, 0.0000) 72 O 1.981144 1.550972 24.664069 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.009335 7.810603 24.579385 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.009337 4.609624 24.580130 ( 0.0000, 0.0000, 1.1000) 75 O 2.206941 6.184356 27.367262 ( 0.0000, 0.0000, 0.0000) 76 H 0.634372 6.205285 26.444305 ( 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 11:00:45 -3.95 +inf -536.966868 3 1 -0.0000 iter: 2 11:01:56 -3.36 -2.63 -538.327217 3 1 -0.0000 iter: 3 11:03:02 -3.40 -1.99 -536.922862 3 1 -0.0000 iter: 4 11:04:07 -4.52 -2.75 -536.873087 3 1 -0.0000 iter: 5 11:05:13 -5.29 -3.50 -536.870499 3 1 -0.0000 iter: 6 11:06:19 -5.61 -3.66 -536.869151 2 1 -0.0000 iter: 7 11:07:24 -6.21 -3.68 -536.868933 2 1 -0.0000 iter: 8 11:08:29 -6.14 -3.95 -536.868418 2 1 -0.0000 iter: 9 11:09:35 -6.30 -4.09 -536.868359 2 1 +0.0000 Converged after 9 iterations. Dipole moment: (-55.603216, -57.285776, -0.349109) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000003) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000002) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000001) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000002) 48 Ru ( 0.000000, 0.000000, 0.000002) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000003) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, 0.000005) 55 Ru ( 0.000000, 0.000000, -0.000002) 56 Ru ( 0.000000, 0.000000, 0.000001) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000002) 60 Ru ( 0.000000, 0.000000, -0.000002) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, -0.000001) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000001) 67 Ru ( 0.000000, 0.000000, -0.000002) 68 Ru ( 0.000000, 0.000000, 0.000012) 69 O ( 0.000000, 0.000000, -0.000007) 70 O ( 0.000000, 0.000000, 0.000000) 71 O ( 0.000000, 0.000000, 0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, 0.000005) 74 Ni ( 0.000000, 0.000000, 0.000004) 75 O ( 0.000000, 0.000000, -0.000011) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +406.091495 Potential: -568.413374 External: +0.000000 XC: -399.614982 Entropy (-ST): -0.434682 Local: +25.285843 -------------------------- Free energy: -537.085700 Extrapolated: -536.868359 Dipole-layer corrected work functions: 5.705602, 6.764769 eV Spin contamination: 0.000049 electrons Fermi level: -6.23519 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.30925 0.27159 -6.30925 0.27159 0 347 -6.29815 0.25963 -6.29815 0.25963 0 348 -6.28060 0.23756 -6.28061 0.23756 0 349 -6.22018 0.14185 -6.22018 0.14185 1 346 -6.31039 0.27273 -6.31039 0.27273 1 347 -6.28507 0.24353 -6.28507 0.24354 1 348 -6.22176 0.14443 -6.22176 0.14443 1 349 -6.19414 0.10186 -6.19414 0.10186 No gap Forces in eV/Ang: 0 O -0.00393 0.04751 -0.35016 1 O -0.01070 -0.01248 0.48234 2 O -0.45305 0.00012 -0.69403 3 O 0.45799 -0.00015 -0.69406 4 O -0.01008 0.01045 -0.01424 5 O -0.03125 0.13213 0.34283 6 O 0.01584 -0.00092 -0.03905 7 O -0.01907 -0.00080 -0.03825 8 O -0.00772 -0.01960 0.03403 9 O -0.01418 -0.00684 -0.00656 10 O 0.06321 -0.00163 -0.00269 11 O 0.01215 0.00033 -0.00196 12 O -0.01569 0.05543 0.01567 13 O 0.09916 -0.01043 -0.00839 14 O -0.00472 -0.05097 -0.34967 15 O -0.01021 0.01316 0.48231 16 O -0.46298 -0.00668 -0.69731 17 O 0.47019 -0.00079 -0.69786 18 O -0.00861 0.00065 -0.00461 19 O -0.03098 -0.14677 0.34179 20 O -0.01620 -0.00155 -0.03930 21 O 0.00427 -0.01192 -0.06288 22 O -0.00636 0.00671 -0.01979 23 O -0.01523 -0.01208 0.01920 24 O 0.03739 0.01380 -0.01122 25 O 0.02358 -0.02649 -0.01065 26 O -0.00907 -0.07849 0.01652 27 O -0.05258 -0.01409 0.00329 28 O 0.02963 -0.00548 0.00890 29 O -0.00563 -0.00039 -0.34031 30 O 0.02094 -0.00002 0.49926 31 O -0.46312 0.00625 -0.69750 32 O 0.46944 0.00096 -0.69781 33 O -0.01215 -0.00572 0.01070 34 O -0.03222 -0.00937 0.61216 35 O -0.01528 -0.00065 -0.04014 36 O 0.00322 0.00893 -0.06338 37 O 0.02344 0.02273 0.10143 38 O -0.02127 0.00684 -0.01370 39 O 0.01851 -0.01050 -0.01340 40 O 0.02272 0.00904 -0.01159 41 O -0.01303 -0.02210 -0.04508 42 O -0.04269 0.00316 -0.00507 43 O 0.03768 0.00726 0.00244 44 O -0.00591 0.00317 1.36519 45 O -0.00660 -0.00220 1.36400 46 O 0.02835 0.00048 1.34881 47 Ru -0.00027 0.01288 1.70655 48 Ru 0.02318 0.00057 -2.34794 49 Ru 0.03013 -0.04244 0.31040 50 Ru 0.03065 0.00113 -0.39704 51 Ru -0.00346 -0.02851 -0.04924 52 Ru -0.01526 0.00691 -0.01667 53 Ru 0.02773 -0.03424 0.01428 54 Ru -0.04895 -0.01443 0.02326 55 Ru -0.00049 -0.01313 1.70606 56 Ru -0.03298 0.02161 -2.29722 57 Ru 0.02812 0.03808 0.31467 58 Ru 0.03077 0.17097 -0.33431 59 Ru -0.00720 0.01090 -0.03003 60 Ru -0.02675 0.00788 -0.02174 61 Ru 0.01300 0.03935 0.02970 62 Ru -0.00346 0.00013 1.71562 63 Ru -0.03211 -0.02269 -2.29952 64 Ru -0.04202 -0.00382 0.37949 65 Ru 0.03057 -0.16799 -0.33386 66 Ru 0.03234 0.00601 -0.07511 67 Ru -0.02456 -0.01319 -0.01237 68 Ru -0.05939 -0.00598 0.03130 69 O -0.16365 -0.01084 0.03002 70 O -0.00215 -0.00381 -0.03358 71 O 0.01161 -0.00901 -0.02535 72 O 0.05776 -0.00576 0.01176 73 Ni 0.00020 0.00910 -0.00435 74 Ni 0.00408 -0.00317 0.00193 75 O 0.12919 0.00107 -0.15712 76 H 0.01746 -0.00920 -0.02333 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O ONi O O O O Ru Ni O O O O RuO 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 3.192393 -0.003003 20.164915 ( 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 0.009662 0.029419 23.337081 ( 0.0000, 0.0000, 0.0000) 9 O 3.183399 0.014858 22.701696 ( 0.0000, 0.0000, 0.0000) 10 O 1.239078 1.551399 21.405818 ( 0.0000, 0.0000, 0.0000) 11 O 5.134464 1.550531 21.408333 ( 0.0000, 0.0000, 0.0000) 12 O 0.009973 0.070016 25.789457 ( 0.0000, 0.0000, 0.0000) 13 O 4.439002 1.543260 24.631003 ( 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 3.192186 3.109428 20.166067 ( 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 0.008837 3.072399 23.336453 ( 0.0000, 0.0000, 0.0000) 23 O 3.183779 3.086442 22.703188 ( 0.0000, 0.0000, 0.0000) 24 O 1.239078 4.656205 21.410014 ( 0.0000, 0.0000, 0.0000) 25 O 5.137176 4.656319 21.415553 ( 0.0000, 0.0000, 0.0000) 26 O 0.001374 3.018103 25.787782 ( 0.0000, 0.0000, 0.0000) 27 O 4.438187 4.615019 24.588979 ( 0.0000, 0.0000, 0.0000) 28 O 1.983814 4.637619 24.630924 ( 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 3.188081 6.215803 20.177823 ( 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 0.024194 6.214374 23.340507 ( 0.0000, 0.0000, 0.0000) 38 O 3.204381 6.215493 22.665763 ( 0.0000, 0.0000, 0.0000) 39 O 1.237789 7.774331 21.409291 ( 0.0000, 0.0000, 0.0000) 40 O 5.136815 7.770885 21.415067 ( 0.0000, 0.0000, 0.0000) 41 O -0.113033 6.206294 25.793881 ( 0.0000, 0.0000, 0.0000) 42 O 4.438872 7.811989 24.589874 ( 0.0000, 0.0000, 0.0000) 43 O 1.982379 7.789337 24.626349 ( 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 -0.012334 -0.012948 21.427572 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.179160 1.551421 21.450777 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.213037 -0.026894 24.874129 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014076 1.546743 24.680528 ( 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 -0.011975 3.116321 21.427897 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.180651 4.643982 21.439432 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214524 3.127931 24.870217 ( 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 -0.012617 6.215050 21.472534 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.179813 7.787635 21.439735 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.226798 6.215344 24.661761 ( 0.0000, 0.0000, 0.0000) 69 O 3.199325 6.213363 26.571881 ( 0.0000, 0.0000, 0.0000) 70 O 3.236932 3.047069 26.558931 ( 0.0000, 0.0000, 0.0000) 71 O 3.225779 0.037894 26.563821 ( 0.0000, 0.0000, 0.0000) 72 O 1.983752 1.550764 24.664839 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.009447 7.809949 24.579447 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.009465 4.610143 24.580389 ( 0.0000, 0.0000, 1.1000) 75 O 2.210560 6.184381 27.362689 ( 0.0000, 0.0000, 0.0000) 76 H 0.634416 6.205009 26.443101 ( 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 11:11:56 -3.30 +inf -536.967034 3 1 -0.0000 iter: 2 11:13:01 -3.42 -2.66 -537.588637 4 1 +0.0000 iter: 3 11:14:07 -3.34 -2.15 -537.227134 3 1 -0.0000 iter: 4 11:15:12 -3.90 -2.32 -536.882874 3 1 -0.0000 iter: 5 11:16:17 -4.53 -3.14 -536.868596 3 1 +0.0000 iter: 6 11:17:23 -4.93 -3.52 -536.867624 2 1 +0.0000 iter: 7 11:18:28 -5.86 -3.44 -536.867032 2 1 +0.0000 iter: 8 11:19:33 -5.75 -3.64 -536.865488 2 1 -0.0000 iter: 9 11:20:39 -5.79 -3.79 -536.865217 2 1 -0.0000 iter: 10 11:21:44 -5.90 -3.86 -536.865019 2 1 +0.0000 iter: 11 11:22:50 -5.85 -3.82 -536.865378 2 1 -0.0000 iter: 12 11:23:55 -5.73 -3.72 -536.865133 2 1 +0.0000 iter: 13 11:25:00 -5.80 -3.87 -536.865249 2 1 -0.0000 iter: 14 11:26:05 -5.54 -3.87 -536.864963 2 1 -0.0000 iter: 15 11:27:11 -5.81 -4.07 -536.865091 2 1 -0.0000 iter: 16 11:28:16 -5.94 -4.08 -536.864966 2 1 -0.0000 iter: 17 11:29:21 -5.94 -4.21 -536.864983 2 1 -0.0000 iter: 18 11:30:27 -6.25 -4.25 -536.864903 2 1 -0.0000 Converged after 18 iterations. Dipole moment: (-55.642513, -57.383727, -0.341994) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000033) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000002) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000002) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, -0.000002) 48 Ru ( 0.000000, 0.000000, -0.000002) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000003) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, 0.000007) 55 Ru ( 0.000000, 0.000000, -0.000002) 56 Ru ( 0.000000, 0.000000, -0.000003) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000003) 60 Ru ( 0.000000, 0.000000, -0.000004) 61 Ru ( 0.000000, 0.000000, -0.000001) 62 Ru ( 0.000000, 0.000000, -0.000002) 63 Ru ( 0.000000, 0.000000, -0.000003) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000001) 67 Ru ( 0.000000, 0.000000, -0.000004) 68 Ru ( 0.000000, 0.000000, 0.000021) 69 O ( 0.000000, 0.000000, -0.000012) 70 O ( 0.000000, 0.000000, -0.000000) 71 O ( 0.000000, 0.000000, 0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, 0.000004) 74 Ni ( 0.000000, 0.000000, 0.000003) 75 O ( 0.000000, 0.000000, -0.000018) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +406.577526 Potential: -568.726143 External: +0.000000 XC: -399.793081 Entropy (-ST): -0.435424 Local: +25.294507 -------------------------- Free energy: -537.082615 Extrapolated: -536.864903 Dipole-layer corrected work functions: 5.706615, 6.744196 eV Spin contamination: 0.000054 electrons Fermi level: -6.22541 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.30004 0.27216 -6.30004 0.27216 0 347 -6.28829 0.25955 -6.28829 0.25955 0 348 -6.27070 0.23739 -6.27071 0.23739 0 349 -6.21108 0.14296 -6.21108 0.14296 1 346 -6.30003 0.27215 -6.30003 0.27215 1 347 -6.27480 0.24288 -6.27480 0.24289 1 348 -6.21163 0.14386 -6.21163 0.14386 1 349 -6.18444 0.10197 -6.18444 0.10197 No gap Forces in eV/Ang: 0 O -0.00347 0.04576 -0.35092 1 O -0.01102 -0.01199 0.48513 2 O -0.45001 0.00017 -0.69359 3 O 0.45473 -0.00010 -0.69363 4 O 0.00632 -0.00447 0.00793 5 O -0.02939 0.13387 0.33682 6 O 0.01656 -0.00013 -0.04123 7 O -0.02082 0.00000 -0.04296 8 O 0.01176 -0.02329 -0.02440 9 O 0.00310 0.00062 0.01323 10 O -0.08181 -0.00483 0.00133 11 O -0.03606 -0.00341 -0.00179 12 O 0.00554 -0.06712 -0.00105 13 O -0.11045 -0.00247 -0.01326 14 O -0.00430 -0.04988 -0.35084 15 O -0.01054 0.01306 0.48408 16 O -0.45991 -0.00668 -0.69686 17 O 0.46716 -0.00087 -0.69757 18 O 0.00278 -0.01000 -0.00155 19 O -0.02814 -0.14808 0.34477 20 O -0.01503 -0.00029 -0.04115 21 O 0.00176 -0.01112 -0.06722 22 O 0.01987 0.01450 0.03769 23 O 0.00326 -0.00092 -0.00166 24 O -0.04625 -0.01830 0.01164 25 O -0.03437 0.02082 0.01529 26 O 0.01133 0.07009 -0.01997 27 O 0.05011 0.03127 -0.00231 28 O -0.04194 -0.00221 -0.00035 29 O -0.00493 0.00007 -0.34001 30 O 0.02053 0.00001 0.49881 31 O -0.46014 0.00616 -0.69693 32 O 0.46650 0.00093 -0.69741 33 O 0.01220 0.00216 -0.01310 34 O -0.03341 -0.01077 0.58587 35 O -0.01515 -0.00192 -0.04053 36 O 0.00171 0.00780 -0.06622 37 O 0.01519 -0.02647 -0.17068 38 O 0.00767 -0.00880 -0.00546 39 O -0.02391 0.01054 0.00748 40 O -0.03563 -0.00996 0.00979 41 O -0.05567 0.01463 0.06892 42 O 0.03592 -0.02778 0.00487 43 O -0.04637 -0.01014 0.00094 44 O -0.00641 0.00294 1.35873 45 O -0.00705 -0.00186 1.35800 46 O 0.02953 0.00022 1.34220 47 Ru -0.00009 0.01259 1.71159 48 Ru 0.02347 -0.00010 -2.35423 49 Ru 0.03219 -0.04228 0.29880 50 Ru 0.03097 0.00201 -0.39977 51 Ru 0.01365 -0.00643 -0.02219 52 Ru 0.05520 0.01718 -0.01520 53 Ru 0.05046 0.02964 0.02484 54 Ru 0.06839 -0.00571 -0.04200 55 Ru -0.00028 -0.01295 1.71082 56 Ru -0.03334 0.02215 -2.30382 57 Ru 0.02995 0.03702 0.30833 58 Ru 0.02987 0.16869 -0.34087 59 Ru 0.02443 -0.00007 -0.04220 60 Ru 0.04417 0.00207 -0.00573 61 Ru 0.02754 -0.03603 0.02459 62 Ru -0.00336 0.00030 1.72109 63 Ru -0.03242 -0.02269 -2.30593 64 Ru -0.03973 -0.00353 0.37962 65 Ru 0.02948 -0.16554 -0.34246 66 Ru -0.00358 -0.01315 0.05792 67 Ru 0.03510 -0.01605 -0.02623 68 Ru 0.00905 -0.00056 0.02131 69 O 0.40385 0.00207 -0.32770 70 O 0.00489 -0.01065 -0.00344 71 O 0.01021 -0.00470 -0.01533 72 O -0.08395 -0.00196 -0.01446 73 Ni -0.00880 0.05362 0.01203 74 Ni -0.00650 -0.05281 -0.00677 75 O -0.41200 -0.02016 0.33666 76 H 0.02099 -0.00978 -0.00358 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O ONi O O O O Ru Ni O O O O RuO 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 3.192598 -0.003132 20.164980 ( 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 0.009970 0.029193 23.336496 ( 0.0000, 0.0000, 0.0000) 9 O 3.183581 0.014932 22.701947 ( 0.0000, 0.0000, 0.0000) 10 O 1.238017 1.551382 21.405825 ( 0.0000, 0.0000, 0.0000) 11 O 5.133987 1.550514 21.408249 ( 0.0000, 0.0000, 0.0000) 12 O 0.010285 0.068886 25.788967 ( 0.0000, 0.0000, 0.0000) 13 O 4.437322 1.543371 24.630777 ( 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 3.192336 3.109321 20.165957 ( 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 0.009206 3.072566 23.336816 ( 0.0000, 0.0000, 0.0000) 23 O 3.184025 3.086562 22.703034 ( 0.0000, 0.0000, 0.0000) 24 O 1.238557 4.655866 21.410221 ( 0.0000, 0.0000, 0.0000) 25 O 5.136610 4.656721 21.415812 ( 0.0000, 0.0000, 0.0000) 26 O 0.001648 3.019534 25.787235 ( 0.0000, 0.0000, 0.0000) 27 O 4.439076 4.615460 24.588721 ( 0.0000, 0.0000, 0.0000) 28 O 1.983195 4.637710 24.630716 ( 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 3.188398 6.215856 20.177501 ( 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 0.024016 6.213784 23.338243 ( 0.0000, 0.0000, 0.0000) 38 O 3.204783 6.215348 22.665905 ( 0.0000, 0.0000, 0.0000) 39 O 1.237610 7.774527 21.409502 ( 0.0000, 0.0000, 0.0000) 40 O 5.136233 7.770704 21.415293 ( 0.0000, 0.0000, 0.0000) 41 O -0.114141 6.206628 25.794805 ( 0.0000, 0.0000, 0.0000) 42 O 4.439599 7.811690 24.589832 ( 0.0000, 0.0000, 0.0000) 43 O 1.981675 7.789122 24.626259 ( 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 -0.012320 -0.012876 21.427511 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.179728 1.551506 21.450764 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.213169 -0.026611 24.874405 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014988 1.546779 24.679554 ( 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 -0.011859 3.116243 21.427673 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.181213 4.644023 21.439551 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214490 3.127583 24.870514 ( 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 -0.012989 6.214862 21.473170 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.180294 7.787512 21.439608 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.226922 6.215339 24.661659 ( 0.0000, 0.0000, 0.0000) 69 O 3.201938 6.213380 26.570718 ( 0.0000, 0.0000, 0.0000) 70 O 3.236980 3.047054 26.558865 ( 0.0000, 0.0000, 0.0000) 71 O 3.225689 0.037863 26.563532 ( 0.0000, 0.0000, 0.0000) 72 O 1.982615 1.550804 24.664369 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.009336 7.810423 24.579594 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.009358 4.609670 24.580309 ( 0.0000, 0.0000, 1.1000) 75 O 2.207705 6.184314 27.365560 ( 0.0000, 0.0000, 0.0000) 76 H 0.634670 6.205004 26.443425 ( 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 11:32:48 -3.52 +inf -537.249918 3 1 -0.0000 iter: 2 11:33:53 -2.81 -2.31 -543.351636 3 1 -0.0000 iter: 3 11:34:59 -3.05 -1.65 -536.913677 3 1 -0.0000 iter: 4 11:36:04 -3.77 -2.79 -536.883791 3 1 -0.0000 iter: 5 11:37:10 -4.19 -3.02 -536.873941 3 1 -0.0000 iter: 6 11:38:15 -4.28 -3.25 -536.873359 3 1 -0.0001 iter: 7 11:39:21 -5.37 -3.25 -536.869240 3 1 -0.0001 iter: 8 11:40:27 -5.59 -3.65 -536.868901 3 1 -0.0001 iter: 9 11:41:32 -5.86 -3.70 -536.868367 2 1 -0.0000 iter: 10 11:42:37 -5.83 -3.93 -536.868223 2 1 -0.0000 iter: 11 11:43:43 -5.47 -3.97 -536.867952 2 1 -0.0000 iter: 12 11:44:49 -6.07 -3.84 -536.867975 2 1 -0.0000 iter: 13 11:45:54 -5.93 -4.17 -536.867877 2 1 +0.0000 iter: 14 11:47:00 -6.04 -4.09 -536.867882 2 1 -0.0000 Converged after 14 iterations. Dipole moment: (-55.660455, -57.330220, -0.347160) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000001) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000002) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000002) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000001) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000003) 48 Ru ( 0.000000, 0.000000, 0.000002) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000003) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, 0.000009) 55 Ru ( 0.000000, 0.000000, -0.000003) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, -0.000003) 60 Ru ( 0.000000, 0.000000, -0.000003) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, -0.000002) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, -0.000002) 68 Ru ( 0.000000, 0.000000, 0.000025) 69 O ( 0.000000, 0.000000, -0.000010) 70 O ( 0.000000, 0.000000, 0.000000) 71 O ( 0.000000, 0.000000, 0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, 0.000006) 74 Ni ( 0.000000, 0.000000, 0.000005) 75 O ( 0.000000, 0.000000, -0.000016) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +406.313964 Potential: -568.541831 External: +0.000000 XC: -399.664328 Entropy (-ST): -0.434883 Local: +25.241754 -------------------------- Free energy: -537.085324 Extrapolated: -536.867882 Dipole-layer corrected work functions: 5.706256, 6.759510 eV Spin contamination: 0.000070 electrons Fermi level: -6.23288 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.30726 0.27190 -6.30726 0.27190 0 347 -6.29574 0.25951 -6.29574 0.25951 0 348 -6.27852 0.23785 -6.27852 0.23785 0 349 -6.21849 0.14284 -6.21849 0.14284 1 346 -6.30776 0.27240 -6.30776 0.27240 1 347 -6.28265 0.24338 -6.28265 0.24338 1 348 -6.21895 0.14359 -6.21895 0.14360 1 349 -6.19178 0.10177 -6.19178 0.10177 No gap Forces in eV/Ang: 0 O -0.00372 0.04674 -0.35058 1 O -0.01071 -0.01230 0.48553 2 O -0.45201 0.00016 -0.69216 3 O 0.45676 -0.00011 -0.69215 4 O 0.00320 -0.00289 0.00765 5 O -0.03168 0.13268 0.33812 6 O 0.01695 -0.00056 -0.04219 7 O -0.02031 -0.00038 -0.04327 8 O 0.00376 -0.01954 -0.01663 9 O -0.00054 -0.00136 0.01550 10 O -0.07225 -0.00279 0.00093 11 O -0.03792 -0.00284 0.00050 12 O -0.00086 -0.05365 -0.01397 13 O -0.09842 -0.00189 -0.01616 14 O -0.00457 -0.05049 -0.35034 15 O -0.01019 0.01306 0.48468 16 O -0.46192 -0.00668 -0.69543 17 O 0.46918 -0.00093 -0.69610 18 O 0.00066 -0.01028 -0.00215 19 O -0.03123 -0.14712 0.34623 20 O -0.01469 -0.00078 -0.04187 21 O 0.00268 -0.01171 -0.06753 22 O 0.01025 0.00754 0.03157 23 O 0.00107 0.00174 0.00114 24 O -0.04142 -0.01999 0.00439 25 O -0.03326 0.01595 0.00723 26 O 0.00346 0.05242 -0.01989 27 O 0.03173 0.01590 -0.01600 28 O -0.02362 0.00823 0.00038 29 O -0.00528 -0.00027 -0.34013 30 O 0.02067 0.00015 0.49855 31 O -0.46210 0.00620 -0.69551 32 O 0.46845 0.00103 -0.69593 33 O 0.00630 0.00161 -0.00954 34 O -0.03415 -0.01020 0.58651 35 O -0.01418 -0.00134 -0.04223 36 O 0.00203 0.00857 -0.06769 37 O 0.01731 -0.02439 -0.13233 38 O 0.00450 -0.00792 -0.00661 39 O -0.02436 0.01005 0.00375 40 O -0.03253 -0.00923 0.00426 41 O -0.04013 0.00945 0.05142 42 O 0.02082 -0.01260 -0.01210 43 O -0.02772 -0.01925 -0.00119 44 O -0.00618 0.00276 1.36399 45 O -0.00681 -0.00174 1.36305 46 O 0.02897 0.00032 1.34749 47 Ru -0.00022 0.01271 1.71327 48 Ru 0.02296 0.00019 -2.35319 49 Ru 0.03146 -0.04221 0.30000 50 Ru 0.02988 0.00170 -0.40127 51 Ru -0.00109 -0.02155 -0.03048 52 Ru 0.01628 0.00900 -0.01003 53 Ru 0.03012 -0.01193 -0.00447 54 Ru -0.00124 -0.01163 0.00006 55 Ru -0.00042 -0.01307 1.71255 56 Ru -0.03314 0.02138 -2.30334 57 Ru 0.02902 0.03791 0.30769 58 Ru 0.02941 0.16963 -0.33956 59 Ru 0.00084 0.00881 -0.03121 60 Ru 0.00501 0.00555 -0.01382 61 Ru 0.01374 0.01134 0.00142 62 Ru -0.00339 0.00027 1.72217 63 Ru -0.03223 -0.02214 -2.30535 64 Ru -0.03953 -0.00422 0.37787 65 Ru 0.02906 -0.16644 -0.34014 66 Ru 0.01445 0.00084 -0.00557 67 Ru 0.00318 -0.01422 -0.01434 68 Ru -0.04813 -0.00224 0.03322 69 O 0.26626 -0.00159 -0.21030 70 O 0.00089 0.00277 0.00484 71 O 0.00543 -0.01500 -0.00224 72 O -0.07459 -0.00121 -0.01208 73 Ni -0.00025 0.03263 0.00272 74 Ni 0.00177 -0.03041 -0.00275 75 O -0.25084 -0.01042 0.18925 76 H 0.01816 -0.00873 -0.00814 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O ONi O O O O Ru 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 3.193250 -0.003545 20.165085 ( 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 0.010780 0.028931 23.335139 ( 0.0000, 0.0000, 0.0000) 9 O 3.184114 0.015210 22.702495 ( 0.0000, 0.0000, 0.0000) 10 O 1.235362 1.551329 21.405530 ( 0.0000, 0.0000, 0.0000) 11 O 5.132754 1.550497 21.407967 ( 0.0000, 0.0000, 0.0000) 12 O 0.011093 0.066240 25.788117 ( 0.0000, 0.0000, 0.0000) 13 O 4.433406 1.543543 24.630126 ( 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 3.192819 3.109169 20.165738 ( 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 0.010335 3.072526 23.337517 ( 0.0000, 0.0000, 0.0000) 23 O 3.184700 3.086669 22.702852 ( 0.0000, 0.0000, 0.0000) 24 O 1.236933 4.655168 21.410866 ( 0.0000, 0.0000, 0.0000) 25 O 5.135266 4.657658 21.416485 ( 0.0000, 0.0000, 0.0000) 26 O 0.002438 3.022811 25.786068 ( 0.0000, 0.0000, 0.0000) 27 O 4.441015 4.615846 24.587397 ( 0.0000, 0.0000, 0.0000) 28 O 1.981916 4.637777 24.630090 ( 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 3.189265 6.215992 20.176862 ( 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 0.023757 6.212629 23.332679 ( 0.0000, 0.0000, 0.0000) 38 O 3.206051 6.214983 22.666206 ( 0.0000, 0.0000, 0.0000) 39 O 1.236745 7.774839 21.410173 ( 0.0000, 0.0000, 0.0000) 40 O 5.134833 7.770257 21.415878 ( 0.0000, 0.0000, 0.0000) 41 O -0.116361 6.207311 25.797672 ( 0.0000, 0.0000, 0.0000) 42 O 4.441145 7.811668 24.589043 ( 0.0000, 0.0000, 0.0000) 43 O 1.980285 7.788732 24.625765 ( 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 -0.012253 -0.012975 21.427275 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.180199 1.551545 21.450852 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.213384 -0.026835 24.873535 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015834 1.546669 24.678765 ( 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 -0.011724 3.116240 21.427342 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.181584 4.644069 21.439733 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214546 3.127828 24.869771 ( 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 -0.013025 6.214871 21.473452 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.180572 7.787393 21.439631 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.225206 6.215285 24.661342 ( 0.0000, 0.0000, 0.0000) 69 O 3.207627 6.213248 26.568606 ( 0.0000, 0.0000, 0.0000) 70 O 3.236850 3.047503 26.559604 ( 0.0000, 0.0000, 0.0000) 71 O 3.225542 0.037554 26.563594 ( 0.0000, 0.0000, 0.0000) 72 O 1.980051 1.550881 24.663265 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.009362 7.811320 24.580010 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.009314 4.608922 24.580301 ( 0.0000, 0.0000, 1.1000) 75 O 2.202151 6.184222 27.370431 ( 0.0000, 0.0000, 0.0000) 76 H 0.634834 6.204950 26.443309 ( 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 11:49:20 -3.05 +inf -537.086889 4 1 +0.0000 iter: 2 11:50:26 -3.18 -2.43 -538.658985 3 1 -0.0000 iter: 3 11:51:31 -3.46 -1.93 -536.907142 3 1 +0.0000 iter: 4 11:52:36 -4.03 -2.86 -536.887912 3 1 +0.0000 iter: 5 11:53:42 -4.47 -3.01 -536.876325 3 1 +0.0000 iter: 6 11:54:47 -4.25 -3.17 -536.898438 3 1 -0.0000 iter: 7 11:55:53 -4.90 -2.83 -536.868754 3 1 -0.0000 iter: 8 11:56:59 -5.48 -3.45 -536.868872 3 1 -0.0000 iter: 9 11:58:04 -5.48 -3.40 -536.867832 3 1 -0.0000 iter: 10 11:59:09 -5.19 -3.51 -536.866627 3 1 -0.0000 iter: 11 12:00:15 -5.77 -3.76 -536.867197 2 1 -0.0000 iter: 12 12:01:20 -5.08 -3.63 -536.866655 3 1 -0.0000 iter: 13 12:02:26 -5.35 -3.57 -536.866296 2 1 -0.0000 iter: 14 12:03:31 -5.24 -3.73 -536.865934 2 1 -0.0000 iter: 15 12:04:37 -5.18 -3.99 -536.865982 2 1 -0.0000 iter: 16 12:05:42 -5.96 -4.19 -536.865879 2 1 -0.0000 iter: 17 12:06:47 -5.70 -4.08 -536.866125 2 1 +0.0000 iter: 18 12:07:53 -6.02 -4.03 -536.865960 2 1 -0.0000 Converged after 18 iterations. Dipole moment: (-55.761092, -57.127257, -0.360800) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000004) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000002) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000001) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000002) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000002) 48 Ru ( 0.000000, 0.000000, 0.000001) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000003) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, 0.000010) 55 Ru ( 0.000000, 0.000000, -0.000001) 56 Ru ( 0.000000, 0.000000, -0.000000) 57 Ru ( 0.000000, 0.000000, 0.000001) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000003) 60 Ru ( 0.000000, 0.000000, -0.000004) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, -0.000002) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, -0.000004) 68 Ru ( 0.000000, 0.000000, 0.000028) 69 O ( 0.000000, 0.000000, -0.000011) 70 O ( 0.000000, 0.000000, 0.000001) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, 0.000003) 74 Ni ( 0.000000, 0.000000, 0.000002) 75 O ( 0.000000, 0.000000, -0.000018) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +405.128378 Potential: -567.662192 External: +0.000000 XC: -399.369377 Entropy (-ST): -0.433821 Local: +25.254141 -------------------------- Free energy: -537.082871 Extrapolated: -536.865960 Dipole-layer corrected work functions: 5.705040, 6.799676 eV Spin contamination: 0.000068 electrons Fermi level: -6.25236 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.32608 0.27124 -6.32608 0.27124 0 347 -6.31497 0.25923 -6.31497 0.25923 0 348 -6.29808 0.23797 -6.29808 0.23797 0 349 -6.23722 0.14162 -6.23722 0.14162 1 346 -6.32793 0.27309 -6.32793 0.27309 1 347 -6.30308 0.24463 -6.30309 0.24464 1 348 -6.23876 0.14414 -6.23876 0.14414 1 349 -6.21111 0.10157 -6.21111 0.10157 No gap Forces in eV/Ang: 0 O -0.00354 0.04805 -0.35049 1 O -0.01082 -0.01345 0.48316 2 O -0.44939 0.00013 -0.69194 3 O 0.45424 -0.00013 -0.69200 4 O -0.01156 0.00763 0.00454 5 O -0.03226 0.13082 0.33431 6 O 0.01715 -0.00096 -0.04290 7 O -0.02012 -0.00086 -0.04187 8 O -0.00530 -0.00877 0.01934 9 O -0.01384 -0.00763 -0.00131 10 O 0.02713 -0.00105 -0.00119 11 O 0.00584 -0.00039 0.00081 12 O -0.01066 0.02243 -0.01610 13 O 0.04600 -0.00224 0.00685 14 O -0.00437 -0.05121 -0.34988 15 O -0.01013 0.01388 0.48239 16 O -0.45916 -0.00665 -0.69497 17 O 0.46634 -0.00107 -0.69579 18 O -0.01029 -0.00668 0.00416 19 O -0.03252 -0.14548 0.34009 20 O -0.01347 -0.00153 -0.04398 21 O 0.00221 -0.01186 -0.06665 22 O -0.00712 -0.00584 -0.00418 23 O -0.01176 -0.00007 0.00029 24 O 0.02339 -0.00561 -0.01803 25 O 0.01341 -0.01609 -0.01441 26 O -0.00969 -0.03256 0.00131 27 O -0.03342 -0.00274 -0.00792 28 O 0.01636 0.02140 -0.00041 29 O -0.00565 -0.00058 -0.34051 30 O 0.01946 0.00020 0.49616 31 O -0.45931 0.00622 -0.69510 32 O 0.46556 0.00125 -0.69572 33 O -0.01605 -0.00456 0.00926 34 O -0.03319 -0.00877 0.59604 35 O -0.01258 -0.00071 -0.04520 36 O 0.00129 0.00889 -0.06734 37 O 0.01014 -0.00285 0.10277 38 O -0.02215 0.00222 -0.01388 39 O 0.01490 -0.00065 -0.01570 40 O 0.01493 0.00397 -0.01455 41 O -0.03585 -0.01243 -0.04452 42 O -0.02738 -0.00474 -0.01303 43 O 0.01661 -0.02125 -0.00258 44 O -0.00605 0.00270 1.36332 45 O -0.00675 -0.00171 1.36218 46 O 0.02834 0.00050 1.34739 47 Ru -0.00040 0.01292 1.71353 48 Ru 0.02269 0.00065 -2.34792 49 Ru 0.03138 -0.04247 0.30316 50 Ru 0.02986 0.00129 -0.40490 51 Ru -0.03257 -0.02759 -0.04125 52 Ru -0.02428 0.00401 -0.01630 53 Ru -0.00107 -0.02254 0.05958 54 Ru -0.06314 -0.01130 0.04303 55 Ru -0.00060 -0.01320 1.71293 56 Ru -0.03214 0.02102 -2.29791 57 Ru 0.02861 0.03739 0.30779 58 Ru 0.02918 0.17219 -0.34302 59 Ru -0.03772 0.01228 -0.01841 60 Ru -0.02151 0.01523 -0.02390 61 Ru -0.00956 0.02170 0.08820 62 Ru -0.00339 0.00017 1.72279 63 Ru -0.03122 -0.02215 -2.29979 64 Ru -0.03802 -0.00378 0.37353 65 Ru 0.02885 -0.16883 -0.34418 66 Ru -0.00595 -0.00044 -0.09002 67 Ru -0.01472 -0.02356 -0.01206 68 Ru -0.01786 -0.00376 0.04191 69 O -0.37859 -0.01234 0.29667 70 O 0.00004 -0.00351 -0.07118 71 O 0.00477 -0.00764 -0.04929 72 O 0.01566 -0.00573 0.01383 73 Ni -0.00367 -0.01061 -0.00986 74 Ni 0.00052 0.01026 -0.00106 75 O 0.40376 0.01453 -0.34057 76 H 0.04581 -0.00690 0.00672 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O ONi O O O O Ru Ni O O O O RuO 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 3.192908 -0.003342 20.165127 ( 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 0.010375 0.028966 23.335780 ( 0.0000, 0.0000, 0.0000) 9 O 3.183785 0.015071 22.702210 ( 0.0000, 0.0000, 0.0000) 10 O 1.236361 1.551320 21.405622 ( 0.0000, 0.0000, 0.0000) 11 O 5.133266 1.550486 21.408105 ( 0.0000, 0.0000, 0.0000) 12 O 0.010650 0.067283 25.788489 ( 0.0000, 0.0000, 0.0000) 13 O 4.435040 1.543449 24.630467 ( 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 3.192545 3.109174 20.165877 ( 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 0.009826 3.072470 23.337318 ( 0.0000, 0.0000, 0.0000) 23 O 3.184322 3.086603 22.702817 ( 0.0000, 0.0000, 0.0000) 24 O 1.237552 4.655422 21.410471 ( 0.0000, 0.0000, 0.0000) 25 O 5.135861 4.657191 21.416098 ( 0.0000, 0.0000, 0.0000) 26 O 0.002039 3.021391 25.786597 ( 0.0000, 0.0000, 0.0000) 27 O 4.440123 4.615633 24.587933 ( 0.0000, 0.0000, 0.0000) 28 O 1.982474 4.637911 24.630405 ( 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 3.188779 6.215914 20.177219 ( 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 0.024020 6.213070 23.335244 ( 0.0000, 0.0000, 0.0000) 38 O 3.205330 6.215130 22.665852 ( 0.0000, 0.0000, 0.0000) 39 O 1.237052 7.774679 21.409780 ( 0.0000, 0.0000, 0.0000) 40 O 5.135464 7.770473 21.415522 ( 0.0000, 0.0000, 0.0000) 41 O -0.115415 6.206974 25.796412 ( 0.0000, 0.0000, 0.0000) 42 O 4.440414 7.811707 24.589332 ( 0.0000, 0.0000, 0.0000) 43 O 1.980885 7.788697 24.626005 ( 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 -0.012456 -0.012958 21.427346 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.179841 1.551493 21.450769 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.213301 -0.026769 24.874058 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015295 1.546636 24.679327 ( 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 -0.011963 3.116214 21.427516 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.181350 4.644042 21.439546 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214516 3.127694 24.870291 ( 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 -0.013054 6.214846 21.473160 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.180396 7.787409 21.439559 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.225996 6.215292 24.661461 ( 0.0000, 0.0000, 0.0000) 69 O 3.204656 6.213233 26.569898 ( 0.0000, 0.0000, 0.0000) 70 O 3.236886 3.047300 26.559056 ( 0.0000, 0.0000, 0.0000) 71 O 3.225692 0.037634 26.563492 ( 0.0000, 0.0000, 0.0000) 72 O 1.981023 1.550821 24.663856 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.009326 7.810756 24.579889 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.009320 4.609315 24.580372 ( 0.0000, 0.0000, 1.1000) 75 O 2.205487 6.184284 27.367459 ( 0.0000, 0.0000, 0.0000) 76 H 0.635011 6.204882 26.443205 ( 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 12:10:13 -3.57 +inf -536.988489 3 1 -0.0000 iter: 2 12:11:19 -3.27 -2.58 -538.620448 3 1 -0.0000 iter: 3 12:12:25 -3.24 -1.95 -537.024852 3 1 -0.0000 iter: 4 12:13:30 -4.08 -2.50 -536.879208 3 1 -0.0000 iter: 5 12:14:36 -4.91 -3.27 -536.871791 3 1 -0.0000 iter: 6 12:15:42 -5.25 -3.55 -536.872053 2 1 -0.0000 iter: 7 12:16:47 -6.05 -3.34 -536.870753 2 1 -0.0000 iter: 8 12:17:53 -5.79 -3.59 -536.869327 2 1 -0.0000 iter: 9 12:18:59 -5.70 -3.73 -536.868906 3 1 -0.0000 iter: 10 12:20:04 -5.97 -3.90 -536.868824 2 1 -0.0000 iter: 11 12:21:11 -5.88 -3.80 -536.869136 3 1 -0.0000 iter: 12 12:22:16 -5.83 -3.72 -536.868714 2 1 -0.0000 iter: 13 12:23:22 -6.10 -4.00 -536.868709 2 1 -0.0000 iter: 14 12:24:28 -5.67 -3.96 -536.868534 2 1 -0.0000 iter: 15 12:25:33 -5.69 -4.21 -536.868504 2 1 -0.0000 iter: 16 12:26:39 -5.72 -4.29 -536.868399 2 1 -0.0000 iter: 17 12:27:45 -6.12 -4.15 -536.868477 2 1 -0.0000 Converged after 17 iterations. Dipole moment: (-55.688135, -57.197834, -0.354248) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000035) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000002) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000002) 27 O ( 0.000000, 0.000000, 0.000002) 28 O ( 0.000000, 0.000000, 0.000002) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000001) 42 O ( 0.000000, 0.000000, 0.000002) 43 O ( 0.000000, 0.000000, 0.000002) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, 0.000001) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, 0.000004) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000002) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, -0.000002) 54 Ru ( 0.000000, 0.000000, 0.000012) 55 Ru ( 0.000000, 0.000000, -0.000001) 56 Ru ( 0.000000, 0.000000, 0.000002) 57 Ru ( 0.000000, 0.000000, 0.000001) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, -0.000003) 60 Ru ( 0.000000, 0.000000, -0.000008) 61 Ru ( 0.000000, 0.000000, -0.000002) 62 Ru ( 0.000000, 0.000000, -0.000002) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000008) 68 Ru ( 0.000000, 0.000000, 0.000040) 69 O ( 0.000000, 0.000000, -0.000021) 70 O ( 0.000000, 0.000000, 0.000000) 71 O ( 0.000000, 0.000000, 0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, -0.000001) 74 Ni ( 0.000000, 0.000000, -0.000002) 75 O ( 0.000000, 0.000000, -0.000034) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +405.605218 Potential: -568.028494 External: +0.000000 XC: -399.523085 Entropy (-ST): -0.434273 Local: +25.295020 -------------------------- Free energy: -537.085613 Extrapolated: -536.868477 Dipole-layer corrected work functions: 5.704612, 6.779369 eV Spin contamination: 0.000094 electrons Fermi level: -6.24199 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.31549 0.27101 -6.31548 0.27101 0 347 -6.30496 0.25964 -6.30496 0.25964 0 348 -6.28739 0.23753 -6.28740 0.23754 0 349 -6.22651 0.14107 -6.22651 0.14107 1 346 -6.31749 0.27302 -6.31749 0.27302 1 347 -6.29232 0.24412 -6.29233 0.24412 1 348 -6.22868 0.14461 -6.22868 0.14461 1 349 -6.20092 0.10182 -6.20092 0.10182 No gap Forces in eV/Ang: 0 O -0.00357 0.04665 -0.34820 1 O -0.01102 -0.01281 0.48351 2 O -0.44966 0.00014 -0.69086 3 O 0.45454 -0.00012 -0.69100 4 O -0.00107 0.00227 0.00275 5 O -0.03215 0.13330 0.33590 6 O 0.01750 -0.00075 -0.03996 7 O -0.02080 -0.00051 -0.04183 8 O 0.00237 -0.01514 0.00947 9 O -0.00433 -0.00377 0.00292 10 O -0.00340 -0.00221 0.00334 11 O -0.00380 -0.00181 0.00097 12 O -0.00424 -0.00607 -0.00811 13 O 0.00038 -0.00274 -0.00887 14 O -0.00437 -0.05024 -0.34779 15 O -0.01041 0.01352 0.48266 16 O -0.45961 -0.00662 -0.69391 17 O 0.46684 -0.00104 -0.69478 18 O -0.00113 -0.00512 0.00217 19 O -0.03146 -0.14775 0.34262 20 O -0.01352 -0.00060 -0.04032 21 O 0.00178 -0.01172 -0.06613 22 O 0.00366 0.00473 0.00831 23 O -0.00338 -0.00237 0.00414 24 O 0.00124 -0.00740 -0.00231 25 O 0.00033 -0.00460 0.00125 26 O -0.00084 -0.00410 -0.00421 27 O -0.00128 0.00191 -0.00022 28 O -0.00532 -0.00103 -0.00338 29 O -0.00556 -0.00034 -0.33768 30 O 0.02007 0.00010 0.49751 31 O -0.45983 0.00614 -0.69400 32 O 0.46614 0.00118 -0.69466 33 O -0.00098 -0.00242 0.00066 34 O -0.03556 -0.00967 0.59106 35 O -0.01313 -0.00152 -0.04064 36 O 0.00133 0.00861 -0.06601 37 O 0.01250 -0.00699 0.00755 38 O -0.00728 -0.00112 -0.01033 39 O 0.00065 0.00129 -0.00271 40 O -0.00025 -0.00212 -0.00135 41 O -0.02545 -0.00618 0.02133 42 O -0.00037 -0.00836 0.00034 43 O -0.00370 -0.00341 -0.00188 44 O -0.00618 0.00277 1.37077 45 O -0.00687 -0.00175 1.36974 46 O 0.02892 0.00044 1.35424 47 Ru -0.00026 0.01275 1.71330 48 Ru 0.02307 0.00043 -2.34382 49 Ru 0.03295 -0.04344 0.30776 50 Ru 0.02997 0.00157 -0.39765 51 Ru -0.00850 -0.02026 -0.03201 52 Ru 0.01135 0.00833 -0.00642 53 Ru 0.01599 -0.00557 0.02029 54 Ru -0.00232 -0.00585 0.00676 55 Ru -0.00045 -0.01306 1.71263 56 Ru -0.03293 0.02147 -2.29356 57 Ru 0.03014 0.03760 0.31372 58 Ru 0.02875 0.17042 -0.33976 59 Ru -0.00730 0.00856 -0.02634 60 Ru 0.00649 0.00864 -0.00718 61 Ru 0.00136 0.00416 0.02956 62 Ru -0.00334 0.00022 1.72262 63 Ru -0.03202 -0.02244 -2.29550 64 Ru -0.03725 -0.00328 0.38105 65 Ru 0.02833 -0.16717 -0.34116 66 Ru -0.00262 -0.00499 -0.01158 67 Ru 0.00692 -0.01738 -0.00917 68 Ru 0.00344 -0.00247 0.03631 69 O -0.06585 -0.00670 0.04983 70 O 0.00295 -0.01098 -0.01968 71 O 0.00891 -0.00231 -0.01811 72 O 0.00173 -0.00460 -0.00040 73 Ni -0.00578 0.01806 -0.00082 74 Ni -0.00257 -0.01872 -0.00261 75 O 0.06657 0.00323 -0.06388 76 H 0.02327 -0.00753 -0.00371 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O ONi O O O O Ru Ni O O O O RuO 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 3.192867 -0.003304 20.165191 ( 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 0.010353 0.028767 23.335929 ( 0.0000, 0.0000, 0.0000) 9 O 3.183683 0.015020 22.702170 ( 0.0000, 0.0000, 0.0000) 10 O 1.236337 1.551276 21.405719 ( 0.0000, 0.0000, 0.0000) 11 O 5.133306 1.550443 21.408160 ( 0.0000, 0.0000, 0.0000) 12 O 0.010539 0.067233 25.788470 ( 0.0000, 0.0000, 0.0000) 13 O 4.435138 1.543407 24.630366 ( 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 3.192506 3.109110 20.165926 ( 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 0.009810 3.072510 23.337427 ( 0.0000, 0.0000, 0.0000) 23 O 3.184230 3.086563 22.702790 ( 0.0000, 0.0000, 0.0000) 24 O 1.237581 4.655346 21.410402 ( 0.0000, 0.0000, 0.0000) 25 O 5.135932 4.657075 21.416085 ( 0.0000, 0.0000, 0.0000) 26 O 0.001969 3.021229 25.786620 ( 0.0000, 0.0000, 0.0000) 27 O 4.440097 4.615604 24.588032 ( 0.0000, 0.0000, 0.0000) 28 O 1.982418 4.637904 24.630407 ( 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 3.188719 6.215873 20.177273 ( 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 0.024236 6.213004 23.335520 ( 0.0000, 0.0000, 0.0000) 38 O 3.205141 6.215124 22.665588 ( 0.0000, 0.0000, 0.0000) 39 O 1.237053 7.774662 21.409707 ( 0.0000, 0.0000, 0.0000) 40 O 5.135528 7.770465 21.415474 ( 0.0000, 0.0000, 0.0000) 41 O -0.115400 6.206851 25.796675 ( 0.0000, 0.0000, 0.0000) 42 O 4.440410 7.811630 24.589430 ( 0.0000, 0.0000, 0.0000) 43 O 1.980853 7.788637 24.626061 ( 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 -0.012595 -0.013044 21.427228 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.179916 1.551501 21.450797 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.213359 -0.026740 24.874183 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015436 1.546584 24.679281 ( 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 -0.012072 3.116201 21.427436 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.181469 4.644052 21.439534 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214466 3.127580 24.870378 ( 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 -0.013204 6.214738 21.473379 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.180514 7.787313 21.439498 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.226429 6.215263 24.661595 ( 0.0000, 0.0000, 0.0000) 69 O 3.204117 6.213158 26.570269 ( 0.0000, 0.0000, 0.0000) 70 O 3.236957 3.047069 26.558905 ( 0.0000, 0.0000, 0.0000) 71 O 3.225858 0.037645 26.563446 ( 0.0000, 0.0000, 0.0000) 72 O 1.981174 1.550759 24.663904 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.009226 7.810727 24.579953 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.009252 4.609184 24.580411 ( 0.0000, 0.0000, 1.1000) 75 O 2.206193 6.184354 27.366830 ( 0.0000, 0.0000, 0.0000) 76 H 0.635296 6.204747 26.443046 ( 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 12:30:05 -3.84 +inf -537.507374 3 1 -0.0000 iter: 2 12:31:11 -2.46 -2.17 -547.951927 3 1 -0.0001 iter: 3 12:32:17 -2.84 -1.60 -537.256682 4 1 -0.0000 iter: 4 12:33:23 -3.16 -2.34 -536.899149 3 1 -0.0000 iter: 5 12:34:29 -3.49 -2.98 -536.874513 3 1 -0.0000 iter: 6 12:35:34 -4.46 -3.21 -536.871000 3 1 -0.0000 iter: 7 12:36:41 -4.94 -3.68 -536.869380 3 1 -0.0000 iter: 8 12:37:46 -5.33 -3.98 -536.869015 2 1 -0.0000 iter: 9 12:38:52 -5.55 -3.95 -536.869368 3 1 -0.0000 iter: 10 12:39:58 -6.08 -3.64 -536.868785 3 1 -0.0000 iter: 11 12:41:03 -6.50 -4.18 -536.868780 2 1 -0.0000 Converged after 11 iterations. Dipole moment: (-55.671021, -57.177405, -0.352326) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000035) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000003) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000002) 27 O ( 0.000000, 0.000000, 0.000002) 28 O ( 0.000000, 0.000000, 0.000002) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000001) 42 O ( 0.000000, 0.000000, 0.000002) 43 O ( 0.000000, 0.000000, 0.000003) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, 0.000001) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, 0.000004) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000002) 52 Ru ( 0.000000, 0.000000, -0.000003) 53 Ru ( 0.000000, 0.000000, -0.000002) 54 Ru ( 0.000000, 0.000000, 0.000013) 55 Ru ( 0.000000, 0.000000, -0.000001) 56 Ru ( 0.000000, 0.000000, 0.000003) 57 Ru ( 0.000000, 0.000000, 0.000001) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, -0.000002) 60 Ru ( 0.000000, 0.000000, -0.000008) 61 Ru ( 0.000000, 0.000000, -0.000002) 62 Ru ( 0.000000, 0.000000, -0.000002) 63 Ru ( 0.000000, 0.000000, 0.000003) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, 0.000001) 67 Ru ( 0.000000, 0.000000, -0.000008) 68 Ru ( 0.000000, 0.000000, 0.000054) 69 O ( 0.000000, 0.000000, -0.000026) 70 O ( 0.000000, 0.000000, -0.000000) 71 O ( 0.000000, 0.000000, -0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, -0.000004) 74 Ni ( 0.000000, 0.000000, -0.000005) 75 O ( 0.000000, 0.000000, -0.000042) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +406.080004 Potential: -568.441445 External: +0.000000 XC: -399.580374 Entropy (-ST): -0.434096 Local: +25.290082 -------------------------- Free energy: -537.085828 Extrapolated: -536.868780 Dipole-layer corrected work functions: 5.705278, 6.774205 eV Spin contamination: 0.000120 electrons Fermi level: -6.23974 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.31353 0.27131 -6.31353 0.27131 0 347 -6.30297 0.25993 -6.30297 0.25993 0 348 -6.28527 0.23770 -6.28527 0.23770 0 349 -6.22425 0.14104 -6.22425 0.14105 1 346 -6.31527 0.27305 -6.31528 0.27305 1 347 -6.28994 0.24394 -6.28994 0.24395 1 348 -6.22649 0.14472 -6.22649 0.14472 1 349 -6.19868 0.10184 -6.19868 0.10184 No gap Forces in eV/Ang: 0 O -0.00396 0.04648 -0.35330 1 O -0.01084 -0.01256 0.47869 2 O -0.45337 0.00015 -0.69501 3 O 0.45840 -0.00013 -0.69514 4 O -0.00482 0.00631 -0.00042 5 O -0.03244 0.13310 0.33973 6 O 0.01621 -0.00080 -0.04201 7 O -0.01942 -0.00059 -0.04236 8 O 0.00002 -0.03132 0.02007 9 O -0.00889 -0.00537 -0.00182 10 O -0.00209 -0.00250 -0.00177 11 O -0.00248 -0.00212 -0.00282 12 O -0.00831 -0.00006 -0.02192 13 O 0.00403 -0.00489 -0.01009 14 O -0.00474 -0.05022 -0.35275 15 O -0.01025 0.01319 0.47802 16 O -0.46341 -0.00674 -0.69819 17 O 0.47066 -0.00095 -0.69878 18 O -0.00460 -0.00885 -0.00110 19 O -0.03197 -0.14808 0.34480 20 O -0.01487 -0.00120 -0.04241 21 O 0.00321 -0.01196 -0.06696 22 O 0.00147 0.01667 0.01561 23 O -0.00730 -0.00301 -0.00071 24 O 0.00282 -0.00933 -0.00978 25 O 0.00196 -0.00876 -0.00533 26 O -0.00445 -0.01381 -0.01549 27 O -0.00796 0.00786 -0.00964 28 O 0.00136 0.00148 0.00109 29 O -0.00587 -0.00028 -0.34333 30 O 0.02128 0.00017 0.49361 31 O -0.46360 0.00629 -0.69828 32 O 0.46995 0.00110 -0.69865 33 O -0.00489 -0.00312 0.00125 34 O -0.03409 -0.01010 0.59370 35 O -0.01432 -0.00101 -0.04302 36 O 0.00266 0.00884 -0.06716 37 O 0.01421 -0.00538 0.03092 38 O -0.01786 -0.00055 -0.01408 39 O 0.00107 0.00235 -0.00985 40 O 0.00117 -0.00027 -0.00808 41 O -0.01027 -0.01233 -0.02624 42 O -0.00476 -0.01639 -0.01167 43 O 0.00404 -0.00790 0.00063 44 O -0.00608 0.00292 1.38456 45 O -0.00672 -0.00192 1.38354 46 O 0.02833 0.00046 1.36870 47 Ru -0.00022 0.01263 1.70301 48 Ru 0.02282 0.00046 -2.34892 49 Ru 0.03174 -0.04203 0.30832 50 Ru 0.03050 0.00175 -0.40012 51 Ru -0.00427 -0.01878 -0.03387 52 Ru -0.00632 0.00641 -0.01668 53 Ru 0.00973 -0.01528 0.01057 54 Ru -0.02086 -0.00858 0.00435 55 Ru -0.00042 -0.01294 1.70231 56 Ru -0.03308 0.02162 -2.29855 57 Ru 0.02909 0.03675 0.31411 58 Ru 0.02963 0.17112 -0.34084 59 Ru -0.00607 0.00668 -0.02512 60 Ru -0.01204 0.00666 -0.01728 61 Ru -0.00006 0.01682 0.02257 62 Ru -0.00334 0.00020 1.71193 63 Ru -0.03219 -0.02261 -2.30045 64 Ru -0.03990 -0.00377 0.38017 65 Ru 0.02923 -0.16833 -0.34194 66 Ru 0.01012 0.00046 -0.04559 67 Ru -0.01080 -0.01325 -0.01272 68 Ru -0.02646 -0.00314 0.00973 69 O -0.16221 -0.00999 0.11795 70 O 0.00177 -0.00835 -0.01582 71 O 0.00941 -0.00648 -0.01250 72 O 0.00440 -0.00545 -0.00029 73 Ni -0.00001 0.00900 -0.00604 74 Ni 0.00246 -0.00818 -0.00424 75 O 0.16281 0.00395 -0.14527 76 H 0.02382 -0.00853 -0.00914 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O ONi O O O O Ru Ni O O O O RuO 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 3.192895 -0.003320 20.165257 ( 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 0.010387 0.028611 23.335890 ( 0.0000, 0.0000, 0.0000) 9 O 3.183639 0.015004 22.702152 ( 0.0000, 0.0000, 0.0000) 10 O 1.236187 1.551230 21.405714 ( 0.0000, 0.0000, 0.0000) 11 O 5.133285 1.550398 21.408138 ( 0.0000, 0.0000, 0.0000) 12 O 0.010491 0.066922 25.788320 ( 0.0000, 0.0000, 0.0000) 13 O 4.434955 1.543431 24.630246 ( 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 3.192529 3.109053 20.165939 ( 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 0.009877 3.072480 23.337481 ( 0.0000, 0.0000, 0.0000) 23 O 3.184220 3.086562 22.702686 ( 0.0000, 0.0000, 0.0000) 24 O 1.237575 4.655217 21.410310 ( 0.0000, 0.0000, 0.0000) 25 O 5.135899 4.657035 21.416063 ( 0.0000, 0.0000, 0.0000) 26 O 0.001985 3.021381 25.786534 ( 0.0000, 0.0000, 0.0000) 27 O 4.440250 4.615599 24.588057 ( 0.0000, 0.0000, 0.0000) 28 O 1.982275 4.637984 24.630289 ( 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 3.188702 6.215846 20.177230 ( 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 0.024328 6.212804 23.335525 ( 0.0000, 0.0000, 0.0000) 38 O 3.205038 6.215087 22.665402 ( 0.0000, 0.0000, 0.0000) 39 O 1.237081 7.774646 21.409637 ( 0.0000, 0.0000, 0.0000) 40 O 5.135480 7.770418 21.415425 ( 0.0000, 0.0000, 0.0000) 41 O -0.115689 6.206798 25.797298 ( 0.0000, 0.0000, 0.0000) 42 O 4.440574 7.811560 24.589506 ( 0.0000, 0.0000, 0.0000) 43 O 1.980732 7.788496 24.626011 ( 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 -0.012818 -0.013192 21.426995 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.180108 1.551518 21.450788 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.213428 -0.026733 24.874233 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015640 1.546554 24.679055 ( 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 -0.012260 3.116229 21.427252 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.181682 4.644156 21.439513 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214355 3.127491 24.870503 ( 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 -0.013510 6.214593 21.473589 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.180739 7.787112 21.439419 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.226885 6.215236 24.661843 ( 0.0000, 0.0000, 0.0000) 69 O 3.203128 6.213058 26.571359 ( 0.0000, 0.0000, 0.0000) 70 O 3.236953 3.046975 26.558679 ( 0.0000, 0.0000, 0.0000) 71 O 3.225994 0.037617 26.563303 ( 0.0000, 0.0000, 0.0000) 72 O 1.981203 1.550708 24.663897 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.009126 7.810797 24.579997 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.009194 4.608971 24.580412 ( 0.0000, 0.0000, 1.1000) 75 O 2.207457 6.184433 27.365709 ( 0.0000, 0.0000, 0.0000) 76 H 0.635761 6.204634 26.443044 ( 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 12:43:24 -3.96 +inf -537.208545 3 1 -0.0000 iter: 2 12:44:30 -2.74 -2.32 -542.641992 3 1 -0.0001 iter: 3 12:45:36 -3.02 -1.75 -537.047023 3 1 -0.0000 iter: 4 12:46:42 -3.38 -2.51 -536.883474 2 1 -0.0000 iter: 5 12:47:47 -3.77 -3.14 -536.870407 3 1 -0.0000 iter: 6 12:48:53 -4.71 -3.50 -536.869726 3 1 -0.0000 iter: 7 12:49:59 -5.08 -3.93 -536.868429 2 1 -0.0000 iter: 8 12:51:05 -5.62 -4.20 -536.868423 2 1 -0.0001 iter: 9 12:52:11 -5.97 -4.36 -536.868417 2 1 -0.0001 iter: 10 12:53:17 -6.51 -4.16 -536.868478 2 1 -0.0001 Converged after 10 iterations. Dipole moment: (-55.639305, -57.136120, -0.349945) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000071) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000004) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000001) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000004) 27 O ( 0.000000, 0.000000, 0.000003) 28 O ( 0.000000, 0.000000, 0.000003) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000001) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000001) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000002) 42 O ( 0.000000, 0.000000, 0.000003) 43 O ( 0.000000, 0.000000, 0.000004) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000002) 48 Ru ( 0.000000, 0.000000, -0.000003) 49 Ru ( 0.000000, 0.000000, 0.000002) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000002) 52 Ru ( 0.000000, 0.000000, -0.000002) 53 Ru ( 0.000000, 0.000000, -0.000003) 54 Ru ( 0.000000, 0.000000, 0.000023) 55 Ru ( 0.000000, 0.000000, -0.000002) 56 Ru ( 0.000000, 0.000000, 0.000001) 57 Ru ( 0.000000, 0.000000, 0.000002) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, -0.000002) 60 Ru ( 0.000000, 0.000000, -0.000012) 61 Ru ( 0.000000, 0.000000, -0.000004) 62 Ru ( 0.000000, 0.000000, -0.000003) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, 0.000002) 67 Ru ( 0.000000, 0.000000, -0.000012) 68 Ru ( 0.000000, 0.000000, 0.000074) 69 O ( 0.000000, 0.000000, -0.000035) 70 O ( 0.000000, 0.000000, -0.000000) 71 O ( 0.000000, 0.000000, -0.000000) 72 O ( 0.000000, 0.000000, 0.000001) 73 Ni ( 0.000000, 0.000000, -0.000010) 74 Ni ( 0.000000, 0.000000, -0.000011) 75 O ( 0.000000, 0.000000, -0.000055) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +406.067969 Potential: -568.405639 External: +0.000000 XC: -399.613700 Entropy (-ST): -0.434735 Local: +25.300260 -------------------------- Free energy: -537.085845 Extrapolated: -536.868478 Dipole-layer corrected work functions: 5.704725, 6.766428 eV Spin contamination: 0.000156 electrons Fermi level: -6.23558 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.30947 0.27142 -6.30947 0.27142 0 347 -6.29863 0.25973 -6.29863 0.25973 0 348 -6.28105 0.23763 -6.28105 0.23763 0 349 -6.22033 0.14145 -6.22033 0.14145 1 346 -6.31078 0.27273 -6.31079 0.27274 1 347 -6.28546 0.24354 -6.28547 0.24355 1 348 -6.22217 0.14446 -6.22218 0.14447 1 349 -6.19456 0.10189 -6.19456 0.10190 No gap Forces in eV/Ang: 0 O -0.00384 0.04759 -0.35139 1 O -0.01077 -0.01249 0.48181 2 O -0.45144 0.00014 -0.69125 3 O 0.45638 -0.00012 -0.69146 4 O -0.00006 0.00232 -0.00309 5 O -0.03302 0.13310 0.33699 6 O 0.01522 -0.00086 -0.04208 7 O -0.01832 -0.00061 -0.04304 8 O 0.00175 -0.01470 0.00524 9 O -0.00373 -0.00332 0.00508 10 O -0.00917 -0.00236 -0.00269 11 O -0.01284 -0.00280 -0.00313 12 O -0.00489 -0.01675 -0.01734 13 O -0.00795 -0.00265 -0.00630 14 O -0.00464 -0.05134 -0.35096 15 O -0.01019 0.01312 0.48107 16 O -0.46130 -0.00658 -0.69440 17 O 0.46853 -0.00092 -0.69524 18 O 0.00001 -0.00755 -0.00460 19 O -0.03243 -0.14839 0.34350 20 O -0.01609 -0.00077 -0.04217 21 O 0.00440 -0.01198 -0.06774 22 O 0.00335 0.00118 0.00866 23 O -0.00211 -0.00079 0.00036 24 O -0.00498 -0.01140 -0.00582 25 O -0.00724 -0.00045 -0.00072 26 O -0.00134 0.00618 -0.01169 27 O 0.00268 0.00759 -0.00343 28 O 0.00054 -0.00166 -0.00154 29 O -0.00569 -0.00041 -0.34056 30 O 0.02085 0.00015 0.49649 31 O -0.46153 0.00612 -0.69448 32 O 0.46784 0.00106 -0.69512 33 O 0.00072 -0.00124 -0.00400 34 O -0.03565 -0.01045 0.58941 35 O -0.01576 -0.00139 -0.04251 36 O 0.00403 0.00886 -0.06767 37 O 0.01018 -0.01365 0.00216 38 O -0.00626 -0.00278 -0.00411 39 O -0.00334 0.00339 -0.00573 40 O -0.00890 -0.00592 -0.00351 41 O -0.03470 -0.00902 0.01622 42 O 0.00543 -0.01335 -0.00307 43 O 0.00420 -0.00437 -0.00017 44 O -0.00602 0.00298 1.36899 45 O -0.00672 -0.00200 1.36799 46 O 0.02899 0.00050 1.35247 47 Ru -0.00032 0.01284 1.71291 48 Ru 0.02289 0.00050 -2.34716 49 Ru 0.03180 -0.04254 0.30538 50 Ru 0.03086 0.00174 -0.40225 51 Ru 0.00445 -0.01589 -0.02139 52 Ru -0.00897 0.00546 -0.01048 53 Ru 0.00777 -0.01498 -0.00325 54 Ru -0.01824 -0.00919 -0.00046 55 Ru -0.00051 -0.01316 1.71219 56 Ru -0.03324 0.02185 -2.29698 57 Ru 0.02907 0.03677 0.31092 58 Ru 0.02993 0.17354 -0.34213 59 Ru 0.00270 0.00463 -0.01567 60 Ru -0.01677 -0.00059 -0.01282 61 Ru 0.00243 0.01595 0.00145 62 Ru -0.00335 0.00020 1.72201 63 Ru -0.03239 -0.02288 -2.29886 64 Ru -0.03925 -0.00350 0.37687 65 Ru 0.02953 -0.17065 -0.34334 66 Ru 0.01677 0.00133 -0.03935 67 Ru -0.01671 -0.00510 -0.00986 68 Ru -0.02170 -0.00305 0.00407 69 O -0.11831 -0.00867 0.07910 70 O 0.00221 -0.00757 -0.00101 71 O 0.01067 -0.00415 -0.00420 72 O -0.01032 -0.00358 0.00185 73 Ni -0.00195 0.01387 -0.00372 74 Ni -0.00103 -0.01399 -0.00319 75 O 0.12182 0.00022 -0.10153 76 H 0.01394 -0.00785 -0.01316 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O ONi O O O O Ru Ni O O O O RuO 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 3.193203 -0.003501 20.165638 ( 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 0.010689 0.028030 23.335241 ( 0.0000, 0.0000, 0.0000) 9 O 3.183516 0.014916 22.702424 ( 0.0000, 0.0000, 0.0000) 10 O 1.234443 1.550938 21.405706 ( 0.0000, 0.0000, 0.0000) 11 O 5.132557 1.550077 21.408050 ( 0.0000, 0.0000, 0.0000) 12 O 0.010319 0.064173 25.787280 ( 0.0000, 0.0000, 0.0000) 13 O 4.432927 1.543574 24.629766 ( 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 3.192784 3.108587 20.165928 ( 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 0.010435 3.071866 23.338022 ( 0.0000, 0.0000, 0.0000) 23 O 3.184352 3.086649 22.702089 ( 0.0000, 0.0000, 0.0000) 24 O 1.236788 4.654085 21.409937 ( 0.0000, 0.0000, 0.0000) 25 O 5.135213 4.657185 21.416174 ( 0.0000, 0.0000, 0.0000) 26 O 0.002173 3.023284 25.785929 ( 0.0000, 0.0000, 0.0000) 27 O 4.441623 4.615862 24.588270 ( 0.0000, 0.0000, 0.0000) 28 O 1.981410 4.638196 24.629641 ( 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 3.188874 6.215749 20.176823 ( 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 0.024902 6.211127 23.334117 ( 0.0000, 0.0000, 0.0000) 38 O 3.204845 6.214733 22.664620 ( 0.0000, 0.0000, 0.0000) 39 O 1.236716 7.774768 21.409410 ( 0.0000, 0.0000, 0.0000) 40 O 5.134667 7.769833 21.415339 ( 0.0000, 0.0000, 0.0000) 41 O -0.118461 6.206497 25.802365 ( 0.0000, 0.0000, 0.0000) 42 O 4.441984 7.810880 24.590106 ( 0.0000, 0.0000, 0.0000) 43 O 1.980068 7.787766 24.625803 ( 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 -0.013396 -0.013973 21.425992 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.180694 1.551624 21.450712 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.213782 -0.026855 24.873753 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.016504 1.546245 24.678151 ( 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 -0.012703 3.116318 21.426421 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.182157 4.644341 21.439328 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213969 3.127227 24.870269 ( 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 -0.014404 6.213966 21.474089 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.181216 7.786411 21.438981 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.229015 6.215052 24.662737 ( 0.0000, 0.0000, 0.0000) 69 O 3.197734 6.212407 26.577263 ( 0.0000, 0.0000, 0.0000) 70 O 3.237088 3.046183 26.558478 ( 0.0000, 0.0000, 0.0000) 71 O 3.226971 0.037607 26.563209 ( 0.0000, 0.0000, 0.0000) 72 O 1.980220 1.550418 24.664002 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.008516 7.811524 24.580382 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.008713 4.607483 24.580484 ( 0.0000, 0.0000, 1.1000) 75 O 2.214654 6.184699 27.360054 ( 0.0000, 0.0000, 0.0000) 76 H 0.637736 6.203921 26.442266 ( 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 12:55:37 -2.96 +inf -537.022975 3 1 -0.0002 iter: 2 12:56:43 -3.33 -2.65 -537.270161 4 1 -0.0002 iter: 3 12:57:49 -3.10 -2.27 -538.408989 3 1 -0.0001 iter: 4 12:58:55 -3.37 -2.02 -536.933111 3 1 -0.0002 iter: 5 13:00:01 -3.78 -2.76 -536.868803 3 1 -0.0002 iter: 6 13:01:07 -4.38 -3.38 -536.863966 3 1 -0.0002 iter: 7 13:02:12 -4.84 -3.52 -536.862348 3 1 -0.0002 iter: 8 13:03:19 -5.23 -3.62 -536.863005 2 1 -0.0002 iter: 9 13:04:24 -5.39 -3.44 -536.861527 2 1 -0.0002 iter: 10 13:05:30 -5.61 -3.52 -536.861013 3 1 -0.0002 iter: 11 13:06:36 -5.35 -3.79 -536.860535 2 1 -0.0002 iter: 12 13:07:42 -5.09 -3.83 -536.860328 3 1 -0.0002 iter: 13 13:08:48 -4.90 -3.86 -536.860179 2 1 -0.0003 iter: 14 13:09:54 -5.28 -3.88 -536.860469 2 1 -0.0002 iter: 15 13:10:59 -5.28 -3.58 -536.860424 3 1 -0.0001 iter: 16 13:12:05 -5.28 -3.78 -536.860131 2 1 -0.0002 iter: 17 13:13:11 -5.47 -3.93 -536.859998 2 1 -0.0002 iter: 18 13:14:17 -5.76 -4.12 -536.859756 3 1 -0.0002 iter: 19 13:15:23 -6.49 -4.01 -536.859983 2 1 -0.0001 Converged after 19 iterations. Dipole moment: (-55.497679, -56.860095, -0.339054) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000129) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000001) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000002) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000006) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000002) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000004) 27 O ( 0.000000, 0.000000, 0.000003) 28 O ( 0.000000, 0.000000, 0.000004) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000003) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000010) 42 O ( 0.000000, 0.000000, 0.000003) 43 O ( 0.000000, 0.000000, 0.000004) 44 O ( 0.000000, 0.000000, 0.000003) 45 O ( 0.000000, 0.000000, 0.000003) 46 O ( 0.000000, 0.000000, 0.000002) 47 Ru ( 0.000000, 0.000000, -0.000004) 48 Ru ( 0.000000, 0.000000, 0.000017) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, 0.000006) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, -0.000007) 54 Ru ( 0.000000, 0.000000, 0.000049) 55 Ru ( 0.000000, 0.000000, -0.000004) 56 Ru ( 0.000000, 0.000000, 0.000009) 57 Ru ( 0.000000, 0.000000, 0.000001) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, 0.000004) 60 Ru ( 0.000000, 0.000000, -0.000014) 61 Ru ( 0.000000, 0.000000, -0.000007) 62 Ru ( 0.000000, 0.000000, -0.000005) 63 Ru ( 0.000000, 0.000000, 0.000007) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, 0.000007) 67 Ru ( 0.000000, 0.000000, -0.000014) 68 Ru ( 0.000000, 0.000000, 0.000105) 69 O ( 0.000000, 0.000000, -0.000042) 70 O ( 0.000000, 0.000000, -0.000002) 71 O ( 0.000000, 0.000000, -0.000001) 72 O ( 0.000000, 0.000000, 0.000001) 73 Ni ( 0.000000, 0.000000, -0.000078) 74 Ni ( 0.000000, 0.000000, -0.000074) 75 O ( 0.000000, 0.000000, -0.000067) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +406.614414 Potential: -568.739073 External: +0.000000 XC: -399.838788 Entropy (-ST): -0.435013 Local: +25.320971 -------------------------- Free energy: -537.077489 Extrapolated: -536.859983 Dipole-layer corrected work functions: 5.703371, 6.732030 eV Spin contamination: 0.000299 electrons Fermi level: -6.21770 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.29140 0.27122 -6.29140 0.27122 0 347 -6.28127 0.26032 -6.28126 0.26032 0 348 -6.26268 0.23695 -6.26268 0.23695 0 349 -6.20164 0.14013 -6.20166 0.14016 1 346 -6.29285 0.27267 -6.29284 0.27267 1 347 -6.26658 0.24221 -6.26659 0.24222 1 348 -6.20504 0.14567 -6.20504 0.14568 1 349 -6.17705 0.10241 -6.17705 0.10241 No gap Forces in eV/Ang: 0 O -0.00369 0.04863 -0.34881 1 O -0.01096 -0.01193 0.48245 2 O -0.44915 0.00010 -0.68958 3 O 0.45415 -0.00016 -0.68987 4 O -0.00644 -0.00126 -0.00981 5 O -0.03586 0.13151 0.32589 6 O 0.01757 -0.00157 -0.04105 7 O -0.01961 -0.00135 -0.04048 8 O -0.00682 -0.00033 0.00357 9 O -0.00230 -0.01213 -0.00072 10 O 0.04340 -0.00274 -0.00407 11 O 0.00780 -0.00196 -0.00096 12 O -0.00497 0.04666 0.00394 13 O 0.07502 -0.00519 0.00427 14 O -0.00447 -0.05213 -0.34832 15 O -0.01035 0.01225 0.48243 16 O -0.45863 -0.00648 -0.69264 17 O 0.46594 -0.00077 -0.69359 18 O -0.00351 0.00775 -0.00477 19 O -0.03605 -0.14848 0.33386 20 O -0.01419 -0.00128 -0.03914 21 O 0.00325 -0.01313 -0.06447 22 O -0.00934 -0.00562 -0.02778 23 O -0.00273 0.00360 0.01532 24 O 0.02038 0.00915 -0.00935 25 O 0.00303 -0.01220 -0.00739 26 O -0.00717 -0.04691 0.01981 27 O -0.03135 -0.01122 0.01378 28 O 0.03770 0.00034 0.01908 29 O -0.00613 -0.00086 -0.33903 30 O 0.02114 0.00020 0.50011 31 O -0.45880 0.00607 -0.69277 32 O 0.46522 0.00096 -0.69354 33 O -0.00591 -0.00554 -0.00121 34 O -0.03788 -0.01055 0.59970 35 O -0.01346 -0.00092 -0.04032 36 O 0.00241 0.01017 -0.06511 37 O 0.00885 0.00916 0.10171 38 O -0.00295 0.00215 0.03111 39 O 0.00279 -0.01319 -0.00764 40 O 0.00943 -0.01004 -0.00537 41 O 0.01387 -0.02384 -0.05194 42 O -0.01871 -0.00368 0.00509 43 O 0.03860 -0.00061 0.01577 44 O -0.00590 0.00332 1.37148 45 O -0.00667 -0.00237 1.37025 46 O 0.03004 0.00075 1.35372 47 Ru -0.00052 0.01290 1.71468 48 Ru 0.02333 0.00091 -2.33715 49 Ru 0.03157 -0.04249 0.31156 50 Ru 0.03093 0.00198 -0.40340 51 Ru 0.00383 -0.00825 -0.00295 52 Ru -0.05069 -0.00912 -0.00360 53 Ru -0.01496 -0.03218 -0.00274 54 Ru -0.07056 -0.01868 0.04672 55 Ru -0.00070 -0.01315 1.71403 56 Ru -0.03406 0.02247 -2.28771 57 Ru 0.02897 0.03663 0.31262 58 Ru 0.03023 0.17666 -0.34047 59 Ru -0.00660 -0.01282 0.01125 60 Ru -0.05325 -0.02013 -0.01430 61 Ru -0.00535 0.03546 -0.01235 62 Ru -0.00343 0.00010 1.72290 63 Ru -0.03332 -0.02380 -2.28942 64 Ru -0.04043 -0.00408 0.37315 65 Ru 0.03003 -0.17350 -0.34164 66 Ru 0.03894 0.01225 -0.07356 67 Ru -0.05046 0.02246 0.00763 68 Ru -0.02137 -0.00499 0.02853 69 O 0.73628 0.02042 -0.66892 70 O 0.00007 0.00410 0.01729 71 O 0.00924 -0.00869 -0.00344 72 O 0.01448 -0.00533 0.01333 73 Ni 0.00853 -0.03346 -0.00572 74 Ni 0.00286 0.02554 0.01058 75 O -0.78586 -0.03878 0.66263 76 H -0.02450 -0.00697 -0.02191 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O ONi O O O O Ru Ni O O O O RuO 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 3.192906 -0.003323 20.165262 ( 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 0.010412 0.028295 23.335829 ( 0.0000, 0.0000, 0.0000) 9 O 3.183546 0.014923 22.702253 ( 0.0000, 0.0000, 0.0000) 10 O 1.235819 1.551148 21.405679 ( 0.0000, 0.0000, 0.0000) 11 O 5.133024 1.550307 21.408099 ( 0.0000, 0.0000, 0.0000) 12 O 0.010385 0.066393 25.787975 ( 0.0000, 0.0000, 0.0000) 13 O 4.434637 1.543416 24.630092 ( 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 3.192534 3.108901 20.165842 ( 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 0.009961 3.072431 23.337664 ( 0.0000, 0.0000, 0.0000) 23 O 3.184196 3.086596 22.702591 ( 0.0000, 0.0000, 0.0000) 24 O 1.237410 4.654908 21.410132 ( 0.0000, 0.0000, 0.0000) 25 O 5.135673 4.657023 21.416023 ( 0.0000, 0.0000, 0.0000) 26 O 0.001953 3.021660 25.786359 ( 0.0000, 0.0000, 0.0000) 27 O 4.440465 4.615695 24.588051 ( 0.0000, 0.0000, 0.0000) 28 O 1.982197 4.638044 24.630232 ( 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 3.188705 6.215803 20.177104 ( 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 0.024564 6.212398 23.335498 ( 0.0000, 0.0000, 0.0000) 38 O 3.204886 6.214999 22.665249 ( 0.0000, 0.0000, 0.0000) 39 O 1.236981 7.774682 21.409496 ( 0.0000, 0.0000, 0.0000) 40 O 5.135240 7.770252 21.415333 ( 0.0000, 0.0000, 0.0000) 41 O -0.116271 6.206606 25.797974 ( 0.0000, 0.0000, 0.0000) 42 O 4.440850 7.811311 24.589547 ( 0.0000, 0.0000, 0.0000) 43 O 1.980712 7.788258 24.626033 ( 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 -0.012867 -0.013368 21.426806 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.179841 1.551475 21.450714 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.213386 -0.026926 24.874170 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015403 1.546394 24.679200 ( 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 -0.012341 3.116186 21.427169 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.181389 4.644067 21.439348 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214271 3.127610 24.870409 ( 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 -0.013411 6.214554 21.473184 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.180457 7.787111 21.439325 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.227014 6.215172 24.661823 ( 0.0000, 0.0000, 0.0000) 69 O 3.202391 6.212895 26.571996 ( 0.0000, 0.0000, 0.0000) 70 O 3.237019 3.046762 26.558713 ( 0.0000, 0.0000, 0.0000) 71 O 3.226283 0.037558 26.563279 ( 0.0000, 0.0000, 0.0000) 72 O 1.980848 1.550621 24.663928 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.009034 7.810777 24.580039 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.009098 4.608783 24.580452 ( 0.0000, 0.0000, 1.1000) 75 O 2.208618 6.184425 27.364940 ( 0.0000, 0.0000, 0.0000) 76 H 0.636143 6.204412 26.442647 ( 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 13:17:44 -2.67 +inf -542.824994 3 1 -0.0000 iter: 2 13:18:50 -1.41 -1.68 -638.426219 34 1 -0.0001 iter: 3 13:19:56 -1.76 -1.21 -538.707282 35 1 -0.0002 iter: 4 13:21:01 -2.30 -2.03 -537.016442 4 1 -0.0001 iter: 5 13:22:07 -2.65 -2.59 -536.952356 3 1 +0.0000 iter: 6 13:23:13 -3.68 -2.64 -536.902773 3 1 +0.0001 iter: 7 13:24:19 -3.73 -2.94 -536.884234 2 1 +0.0002 iter: 8 13:25:25 -4.30 -3.03 -536.873984 3 1 +0.0003 iter: 9 13:26:30 -4.74 -3.35 -536.872635 2 1 +0.0003 iter: 10 13:27:36 -5.03 -3.45 -536.872242 2 1 +0.0002 iter: 11 13:28:42 -5.23 -3.43 -536.870676 2 1 +0.0001 iter: 12 13:29:48 -5.26 -3.56 -536.870788 2 1 +0.0001 iter: 13 13:30:53 -5.10 -3.49 -536.869571 3 1 +0.0002 iter: 14 13:31:59 -5.18 -3.60 -536.869424 2 1 +0.0002 iter: 15 13:33:05 -5.21 -3.60 -536.868572 3 1 +0.0003 iter: 16 13:34:11 -5.72 -3.72 -536.868780 2 1 +0.0001 iter: 17 13:35:16 -5.65 -3.73 -536.868394 2 1 -0.0001 iter: 18 13:36:22 -5.37 -3.89 -536.868265 2 1 -0.0003 iter: 19 13:37:28 -5.39 -3.98 -536.868192 2 1 -0.0003 iter: 20 13:38:34 -6.03 -3.86 -536.868455 2 1 -0.0002 iter: 21 13:39:40 -5.86 -3.86 -536.868120 2 1 -0.0002 iter: 22 13:40:45 -5.84 -4.10 -536.868095 2 1 -0.0001 iter: 23 13:41:51 -5.96 -4.12 -536.868064 2 1 -0.0001 iter: 24 13:42:56 -6.54 -4.05 -536.868351 2 1 -0.0001 Converged after 24 iterations. Dipole moment: (-55.603886, -57.052146, -0.351771) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000079) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, -0.000001) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, 0.000003) 9 O ( 0.000000, 0.000000, 0.000006) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, -0.000019) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, 0.000001) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000001) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000001) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, 0.000003) 23 O ( 0.000000, 0.000000, 0.000006) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000001) 26 O ( 0.000000, 0.000000, -0.000021) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, -0.000001) 37 O ( 0.000000, 0.000000, 0.000003) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, -0.000002) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, 0.000002) 45 O ( 0.000000, 0.000000, 0.000002) 46 O ( 0.000000, 0.000000, 0.000002) 47 Ru ( 0.000000, 0.000000, -0.000002) 48 Ru ( 0.000000, 0.000000, 0.000009) 49 Ru ( 0.000000, 0.000000, -0.000015) 50 Ru ( 0.000000, 0.000000, 0.000004) 51 Ru ( 0.000000, 0.000000, -0.000003) 52 Ru ( 0.000000, 0.000000, 0.000093) 53 Ru ( 0.000000, 0.000000, -0.000006) 54 Ru ( 0.000000, 0.000000, -0.000088) 55 Ru ( 0.000000, 0.000000, -0.000002) 56 Ru ( 0.000000, 0.000000, 0.000008) 57 Ru ( 0.000000, 0.000000, -0.000015) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, -0.000006) 60 Ru ( 0.000000, 0.000000, 0.000003) 61 Ru ( 0.000000, 0.000000, -0.000005) 62 Ru ( 0.000000, 0.000000, -0.000006) 63 Ru ( 0.000000, 0.000000, 0.000008) 64 Ru ( 0.000000, 0.000000, -0.000007) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, 0.000004) 67 Ru ( 0.000000, 0.000000, 0.000002) 68 Ru ( 0.000000, 0.000000, -0.000025) 69 O ( 0.000000, 0.000000, 0.000008) 70 O ( 0.000000, 0.000000, -0.000006) 71 O ( 0.000000, 0.000000, -0.000006) 72 O ( 0.000000, 0.000000, -0.000001) 73 Ni ( 0.000000, 0.000000, -0.000009) 74 Ni ( 0.000000, 0.000000, -0.000005) 75 O ( 0.000000, 0.000000, 0.000013) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +406.006250 Potential: -568.297510 External: +0.000000 XC: -399.615586 Entropy (-ST): -0.434913 Local: +25.255951 -------------------------- Free energy: -537.085808 Extrapolated: -536.868351 Dipole-layer corrected work functions: 5.697783, 6.765026 eV Spin contamination: 0.000246 electrons Fermi level: -6.23140 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.30475 0.27086 -6.30475 0.27086 0 347 -6.29487 0.26021 -6.29488 0.26022 0 348 -6.27618 0.23668 -6.27620 0.23670 0 349 -6.21498 0.13954 -6.21499 0.13955 1 346 -6.30694 0.27305 -6.30694 0.27305 1 347 -6.28113 0.24332 -6.28113 0.24332 1 348 -6.21867 0.14556 -6.21867 0.14556 1 349 -6.19076 0.10243 -6.19076 0.10242 No gap Forces in eV/Ang: 0 O -0.00344 0.04822 -0.33971 1 O -0.01089 -0.01241 0.48039 2 O -0.45319 0.00013 -0.67716 3 O 0.45811 -0.00013 -0.67714 4 O -0.00222 0.00004 0.00218 5 O -0.03253 0.13188 0.33075 6 O 0.01486 -0.00088 -0.03879 7 O -0.01818 -0.00066 -0.03931 8 O 0.00174 -0.00118 0.00913 9 O -0.00451 -0.00217 0.00379 10 O -0.00395 -0.00223 0.00576 11 O -0.00784 -0.00281 0.00515 12 O -0.00385 -0.01488 -0.00812 13 O -0.00947 -0.00287 0.00330 14 O -0.00428 -0.05177 -0.33918 15 O -0.01029 0.01310 0.47950 16 O -0.46293 -0.00647 -0.68030 17 O 0.47021 -0.00090 -0.68120 18 O -0.00162 -0.00403 0.00382 19 O -0.03211 -0.14722 0.33856 20 O -0.01648 -0.00060 -0.03865 21 O 0.00443 -0.01159 -0.06365 22 O 0.00156 -0.00685 0.00930 23 O -0.00338 -0.00324 0.00232 24 O -0.00668 -0.00662 -0.00004 25 O -0.00044 -0.00097 0.00212 26 O -0.00148 0.00478 -0.00447 27 O 0.00826 -0.00292 -0.00488 28 O -0.00613 -0.00811 0.00404 29 O -0.00569 -0.00056 -0.32811 30 O 0.02054 0.00011 0.49542 31 O -0.46315 0.00601 -0.68039 32 O 0.46952 0.00104 -0.68111 33 O -0.00287 -0.00061 0.00381 34 O -0.03543 -0.01014 0.58815 35 O -0.01616 -0.00165 -0.03879 36 O 0.00406 0.00839 -0.06341 37 O 0.01258 -0.01007 -0.00416 38 O -0.00824 -0.00198 0.00258 39 O -0.00589 0.00212 -0.00035 40 O -0.00155 -0.00553 -0.00036 41 O -0.02584 -0.01066 0.02080 42 O 0.01095 -0.00339 -0.00580 43 O -0.00367 0.00506 0.00405 44 O -0.00625 0.00300 1.37397 45 O -0.00700 -0.00200 1.37300 46 O 0.02954 0.00055 1.35703 47 Ru -0.00037 0.01303 1.74331 48 Ru 0.02331 0.00054 -2.32099 49 Ru 0.03220 -0.04275 0.30634 50 Ru 0.03107 0.00203 -0.40191 51 Ru -0.00138 -0.01609 -0.01363 52 Ru 0.00257 0.00703 0.00232 53 Ru 0.00775 0.00406 0.00599 54 Ru -0.00522 -0.00519 -0.00534 55 Ru -0.00055 -0.01333 1.74261 56 Ru -0.03346 0.02192 -2.27086 57 Ru 0.02941 0.03617 0.31148 58 Ru 0.02997 0.17351 -0.34100 59 Ru -0.00086 0.00577 -0.00976 60 Ru -0.00307 -0.00087 -0.00042 61 Ru -0.00156 -0.00596 0.01682 62 Ru -0.00337 0.00019 1.75244 63 Ru -0.03260 -0.02299 -2.27274 64 Ru -0.03978 -0.00322 0.37797 65 Ru 0.02953 -0.17056 -0.34268 66 Ru 0.00482 -0.00628 -0.00725 67 Ru -0.00327 -0.00732 -0.00126 68 Ru -0.02930 -0.00304 0.00110 69 O -0.04148 -0.00684 0.06795 70 O 0.00152 -0.00749 -0.00236 71 O 0.00968 -0.00156 -0.00239 72 O 0.00135 -0.00421 0.00932 73 Ni -0.00251 0.01689 -0.00506 74 Ni -0.00100 -0.01937 -0.00518 75 O 0.07672 -0.00400 -0.03364 76 H 0.00534 -0.00668 -0.01367 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O ONi O O O O Ru Ni O O O O RuO 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 3.192896 -0.003339 20.165311 ( 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 0.010475 0.028198 23.335896 ( 0.0000, 0.0000, 0.0000) 9 O 3.183464 0.014882 22.702286 ( 0.0000, 0.0000, 0.0000) 10 O 1.235686 1.551084 21.405801 ( 0.0000, 0.0000, 0.0000) 11 O 5.132908 1.550239 21.408183 ( 0.0000, 0.0000, 0.0000) 12 O 0.010337 0.066072 25.787832 ( 0.0000, 0.0000, 0.0000) 13 O 4.434470 1.543372 24.630057 ( 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 3.192525 3.108829 20.165891 ( 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 0.010037 3.072312 23.337793 ( 0.0000, 0.0000, 0.0000) 23 O 3.184142 3.086541 22.702590 ( 0.0000, 0.0000, 0.0000) 24 O 1.237288 4.654746 21.410126 ( 0.0000, 0.0000, 0.0000) 25 O 5.135647 4.656982 21.416083 ( 0.0000, 0.0000, 0.0000) 26 O 0.001937 3.021768 25.786282 ( 0.0000, 0.0000, 0.0000) 27 O 4.440650 4.615634 24.587971 ( 0.0000, 0.0000, 0.0000) 28 O 1.982051 4.637941 24.630254 ( 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 3.188691 6.215774 20.177137 ( 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 0.024817 6.212171 23.335450 ( 0.0000, 0.0000, 0.0000) 38 O 3.204771 6.214953 22.665169 ( 0.0000, 0.0000, 0.0000) 39 O 1.236873 7.774699 21.409491 ( 0.0000, 0.0000, 0.0000) 40 O 5.135193 7.770134 21.415337 ( 0.0000, 0.0000, 0.0000) 41 O -0.116676 6.206403 25.798519 ( 0.0000, 0.0000, 0.0000) 42 O 4.441074 7.811229 24.589488 ( 0.0000, 0.0000, 0.0000) 43 O 1.980612 7.788273 24.626117 ( 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 -0.012967 -0.013541 21.426673 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.179824 1.551525 21.450796 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.213408 -0.026878 24.874150 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015460 1.546289 24.678970 ( 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 -0.012424 3.116176 21.427117 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.181374 4.643994 21.439372 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214164 3.127483 24.870484 ( 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 -0.013446 6.214411 21.473213 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.180434 7.787045 21.439313 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.226850 6.215103 24.661638 ( 0.0000, 0.0000, 0.0000) 69 O 3.202231 6.212773 26.572647 ( 0.0000, 0.0000, 0.0000) 70 O 3.237087 3.046535 26.558708 ( 0.0000, 0.0000, 0.0000) 71 O 3.226508 0.037538 26.563314 ( 0.0000, 0.0000, 0.0000) 72 O 1.980885 1.550529 24.664020 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.008940 7.810856 24.580072 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.009019 4.608525 24.580454 ( 0.0000, 0.0000, 1.1000) 75 O 2.209309 6.184408 27.364836 ( 0.0000, 0.0000, 0.0000) 76 H 0.636316 6.204233 26.442299 ( 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 13:45:17 -2.88 +inf -545.200486 2 1 -0.0001 iter: 2 13:46:23 -1.26 -1.60 -674.821740 35 1 -0.0000 iter: 3 13:47:29 -1.75 -1.14 -540.766561 35 1 +0.0001 iter: 4 13:48:34 -2.21 -1.85 -537.656240 4 1 +0.0000 iter: 5 13:49:40 -2.26 -2.22 -537.138694 3 1 -0.0000 iter: 6 13:50:46 -3.19 -2.39 -536.906878 2 1 -0.0000 iter: 7 13:51:52 -3.61 -2.84 -536.899477 3 1 -0.0000 iter: 8 13:52:58 -3.86 -2.86 -536.886791 3 1 +0.0000 iter: 9 13:54:04 -4.23 -3.05 -536.873521 3 1 +0.0000 iter: 10 13:55:09 -4.48 -3.33 -536.871820 3 1 +0.0000 iter: 11 13:56:15 -4.71 -3.45 -536.870781 2 1 +0.0000 iter: 12 13:57:21 -4.89 -3.51 -536.870955 2 1 +0.0000 iter: 13 13:58:27 -5.27 -3.49 -536.869644 2 1 +0.0001 iter: 14 13:59:33 -5.26 -3.59 -536.870237 2 1 +0.0000 iter: 15 14:00:38 -5.30 -3.52 -536.870046 2 1 -0.0000 iter: 16 14:01:44 -5.71 -3.53 -536.869649 3 1 -0.0000 iter: 17 14:02:50 -5.56 -3.58 -536.870458 3 1 -0.0000 iter: 18 14:03:56 -5.70 -3.39 -536.869143 3 1 -0.0000 iter: 19 14:05:01 -6.06 -3.74 -536.868522 3 1 -0.0000 iter: 20 14:06:07 -6.54 -4.04 -536.868465 2 1 -0.0000 Converged after 20 iterations. Dipole moment: (-55.587786, -57.013490, -0.347104) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000043) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000003) 9 O ( 0.000000, 0.000000, 0.000001) 10 O ( 0.000000, 0.000000, 0.000001) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000014) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, 0.000001) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000002) 23 O ( 0.000000, 0.000000, 0.000001) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000015) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000002) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000001) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, 0.000003) 49 Ru ( 0.000000, 0.000000, -0.000005) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, 0.000009) 52 Ru ( 0.000000, 0.000000, 0.000031) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, -0.000061) 55 Ru ( 0.000000, 0.000000, 0.000002) 56 Ru ( 0.000000, 0.000000, -0.000003) 57 Ru ( 0.000000, 0.000000, -0.000005) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000007) 60 Ru ( 0.000000, 0.000000, 0.000004) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, 0.000001) 63 Ru ( 0.000000, 0.000000, -0.000003) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, -0.000001) 66 Ru ( 0.000000, 0.000000, 0.000002) 67 Ru ( 0.000000, 0.000000, 0.000003) 68 Ru ( 0.000000, 0.000000, -0.000015) 69 O ( 0.000000, 0.000000, 0.000007) 70 O ( 0.000000, 0.000000, -0.000001) 71 O ( 0.000000, 0.000000, -0.000001) 72 O ( 0.000000, 0.000000, -0.000001) 73 Ni ( 0.000000, 0.000000, -0.000001) 74 Ni ( 0.000000, 0.000000, 0.000003) 75 O ( 0.000000, 0.000000, 0.000011) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +407.385730 Potential: -569.612575 External: +0.000000 XC: -399.702771 Entropy (-ST): -0.433989 Local: +25.278146 -------------------------- Free energy: -537.085460 Extrapolated: -536.868465 Dipole-layer corrected work functions: 5.706001, 6.759083 eV Spin contamination: 0.000131 electrons Fermi level: -6.23254 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.30638 0.27136 -6.30638 0.27136 0 347 -6.29569 0.25985 -6.29570 0.25985 0 348 -6.27825 0.23796 -6.27826 0.23796 0 349 -6.21708 0.14110 -6.21708 0.14110 1 346 -6.30783 0.27281 -6.30783 0.27282 1 347 -6.28248 0.24360 -6.28248 0.24360 1 348 -6.21914 0.14446 -6.21914 0.14446 1 349 -6.19150 0.10186 -6.19150 0.10186 No gap Forces in eV/Ang: 0 O -0.00384 0.04800 -0.36196 1 O -0.01109 -0.01267 0.47487 2 O -0.45308 0.00012 -0.68389 3 O 0.45814 -0.00014 -0.68409 4 O -0.00332 -0.00043 -0.00300 5 O -0.03418 0.13271 0.33093 6 O 0.01560 -0.00104 -0.04427 7 O -0.01863 -0.00080 -0.04515 8 O -0.00124 -0.02081 0.00633 9 O -0.00530 -0.00476 -0.00100 10 O 0.00635 -0.00287 0.00010 11 O -0.00031 -0.00255 0.00047 12 O -0.00447 0.00055 -0.02377 13 O 0.00545 -0.00406 -0.01861 14 O -0.00459 -0.05178 -0.36141 15 O -0.01049 0.01323 0.47438 16 O -0.46280 -0.00652 -0.68703 17 O 0.47009 -0.00092 -0.68778 18 O -0.00255 -0.00003 -0.00118 19 O -0.03380 -0.14867 0.33802 20 O -0.01606 -0.00088 -0.04353 21 O 0.00449 -0.01213 -0.06910 22 O -0.00128 0.01258 -0.00069 23 O -0.00475 -0.00220 0.00416 24 O 0.00188 -0.00181 -0.00486 25 O 0.00122 -0.00583 -0.00195 26 O -0.00266 -0.00907 -0.01846 27 O -0.00469 -0.00602 -0.00934 28 O 0.00028 -0.00108 -0.00001 29 O -0.00585 -0.00050 -0.35162 30 O 0.02110 0.00019 0.48942 31 O -0.46301 0.00608 -0.68712 32 O 0.46940 0.00107 -0.68767 33 O -0.00345 -0.00273 -0.00412 34 O -0.03536 -0.01046 0.59322 35 O -0.01568 -0.00139 -0.04411 36 O 0.00407 0.00893 -0.06925 37 O 0.00927 -0.00229 0.03011 38 O -0.00912 -0.00063 0.00259 39 O -0.00240 -0.00358 -0.00505 40 O 0.00231 -0.00641 -0.00344 41 O 0.01564 -0.01544 -0.02856 42 O -0.00001 -0.00397 -0.01256 43 O 0.00185 -0.00234 -0.00108 44 O -0.00601 0.00286 1.38952 45 O -0.00673 -0.00183 1.38848 46 O 0.02894 0.00055 1.37300 47 Ru -0.00032 0.01285 1.70225 48 Ru 0.02319 0.00055 -2.34292 49 Ru 0.03236 -0.04196 0.30295 50 Ru 0.03063 0.00221 -0.40726 51 Ru -0.00311 -0.01173 -0.01294 52 Ru -0.00865 0.00095 -0.00605 53 Ru 0.00761 -0.01147 -0.00559 54 Ru -0.02311 -0.00791 -0.02549 55 Ru -0.00051 -0.01315 1.70157 56 Ru -0.03315 0.02144 -2.29281 57 Ru 0.02963 0.03593 0.30709 58 Ru 0.02950 0.17220 -0.34630 59 Ru -0.00541 0.00007 -0.00696 60 Ru -0.01343 0.00054 -0.01227 61 Ru 0.00302 0.01085 -0.00343 62 Ru -0.00334 0.00017 1.71127 63 Ru -0.03229 -0.02250 -2.29460 64 Ru -0.03907 -0.00369 0.37405 65 Ru 0.02908 -0.16943 -0.34792 66 Ru 0.00861 0.00047 -0.03057 67 Ru -0.01259 -0.00488 -0.00663 68 Ru -0.01717 -0.00270 0.00180 69 O 0.14507 -0.00079 -0.16224 70 O -0.00075 -0.00479 0.00997 71 O 0.00823 -0.00425 0.00218 72 O 0.00881 -0.00488 -0.01247 73 Ni -0.00038 -0.00432 -0.01014 74 Ni -0.00058 -0.00080 -0.00568 75 O -0.20479 -0.01306 0.14150 76 H 0.00305 -0.00798 -0.01030 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O ONi O O O O Ru Ni O O O O RuO 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 3.192851 -0.003335 20.165326 ( 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 0.010496 0.028074 23.335979 ( 0.0000, 0.0000, 0.0000) 9 O 3.183389 0.014840 22.702288 ( 0.0000, 0.0000, 0.0000) 10 O 1.235681 1.551046 21.405919 ( 0.0000, 0.0000, 0.0000) 11 O 5.132881 1.550199 21.408264 ( 0.0000, 0.0000, 0.0000) 12 O 0.010304 0.066054 25.787707 ( 0.0000, 0.0000, 0.0000) 13 O 4.434451 1.543309 24.629950 ( 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 3.192483 3.108809 20.165928 ( 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 0.010046 3.072356 23.337864 ( 0.0000, 0.0000, 0.0000) 23 O 3.184067 3.086490 22.702670 ( 0.0000, 0.0000, 0.0000) 24 O 1.237240 4.654682 21.410153 ( 0.0000, 0.0000, 0.0000) 25 O 5.135687 4.656931 21.416133 ( 0.0000, 0.0000, 0.0000) 26 O 0.001894 3.021671 25.786164 ( 0.0000, 0.0000, 0.0000) 27 O 4.440671 4.615582 24.587809 ( 0.0000, 0.0000, 0.0000) 28 O 1.981970 4.637846 24.630298 ( 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 3.188670 6.215749 20.177167 ( 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 0.024992 6.212135 23.335564 ( 0.0000, 0.0000, 0.0000) 38 O 3.204677 6.214940 22.665154 ( 0.0000, 0.0000, 0.0000) 39 O 1.236801 7.774712 21.409498 ( 0.0000, 0.0000, 0.0000) 40 O 5.135224 7.770061 21.415348 ( 0.0000, 0.0000, 0.0000) 41 O -0.116612 6.206229 25.798322 ( 0.0000, 0.0000, 0.0000) 42 O 4.441125 7.811167 24.589302 ( 0.0000, 0.0000, 0.0000) 43 O 1.980545 7.788322 24.626178 ( 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 -0.012995 -0.013608 21.426667 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.179722 1.551537 21.450849 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.213411 -0.026873 24.874160 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015378 1.546222 24.678783 ( 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 -0.012456 3.116154 21.427162 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.181287 4.643932 21.439370 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214144 3.127444 24.870510 ( 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 -0.013390 6.214371 21.473102 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.180342 7.787045 21.439317 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.226534 6.215066 24.661393 ( 0.0000, 0.0000, 0.0000) 69 O 3.202514 6.212725 26.572515 ( 0.0000, 0.0000, 0.0000) 70 O 3.237150 3.046381 26.558763 ( 0.0000, 0.0000, 0.0000) 71 O 3.226622 0.037509 26.563364 ( 0.0000, 0.0000, 0.0000) 72 O 1.980985 1.550463 24.663973 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.008917 7.810803 24.580041 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.008993 4.608482 24.580433 ( 0.0000, 0.0000, 1.1000) 75 O 2.208981 6.184372 27.365251 ( 0.0000, 0.0000, 0.0000) 76 H 0.636315 6.204128 26.442073 ( 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 14:08:28 -4.67 +inf -536.869654 3 1 -0.0001 iter: 2 14:09:33 -5.10 -3.42 -536.876466 3 1 -0.0001 iter: 3 14:10:39 -5.38 -3.17 -536.869400 3 1 -0.0001 iter: 4 14:11:44 -5.84 -3.48 -536.868946 2 1 -0.0001 iter: 5 14:12:50 -5.88 -3.64 -536.868417 2 1 -0.0001 iter: 6 14:13:56 -5.53 -3.93 -536.868305 3 1 -0.0001 iter: 7 14:15:01 -6.28 -4.18 -536.868391 2 1 -0.0001 Converged after 7 iterations. Dipole moment: (-55.593793, -56.995912, -0.348243) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000049) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, -0.000001) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000003) 9 O ( 0.000000, 0.000000, 0.000002) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000017) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000001) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000001) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000003) 23 O ( 0.000000, 0.000000, 0.000002) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000018) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, -0.000001) 29 O ( 0.000000, 0.000000, 0.000001) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000003) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000001) 42 O ( 0.000000, 0.000000, -0.000001) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, 0.000003) 48 Ru ( 0.000000, 0.000000, 0.000004) 49 Ru ( 0.000000, 0.000000, -0.000004) 50 Ru ( 0.000000, 0.000000, -0.000004) 51 Ru ( 0.000000, 0.000000, 0.000014) 52 Ru ( 0.000000, 0.000000, 0.000023) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, -0.000075) 55 Ru ( 0.000000, 0.000000, 0.000003) 56 Ru ( 0.000000, 0.000000, -0.000006) 57 Ru ( 0.000000, 0.000000, -0.000004) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000012) 60 Ru ( 0.000000, 0.000000, 0.000004) 61 Ru ( 0.000000, 0.000000, 0.000002) 62 Ru ( 0.000000, 0.000000, 0.000004) 63 Ru ( 0.000000, 0.000000, -0.000006) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000001) 66 Ru ( 0.000000, 0.000000, 0.000001) 67 Ru ( 0.000000, 0.000000, 0.000004) 68 Ru ( 0.000000, 0.000000, -0.000016) 69 O ( 0.000000, 0.000000, 0.000008) 70 O ( 0.000000, 0.000000, -0.000001) 71 O ( 0.000000, 0.000000, -0.000001) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000002) 74 Ni ( 0.000000, 0.000000, 0.000007) 75 O ( 0.000000, 0.000000, 0.000011) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +405.335213 Potential: -567.660671 External: +0.000000 XC: -399.598180 Entropy (-ST): -0.434459 Local: +25.272477 -------------------------- Free energy: -537.085620 Extrapolated: -536.868391 Dipole-layer corrected work functions: 5.705052, 6.761590 eV Spin contamination: 0.000153 electrons Fermi level: -6.23332 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.30724 0.27144 -6.30724 0.27144 0 347 -6.29633 0.25968 -6.29633 0.25969 0 348 -6.27876 0.23758 -6.27876 0.23759 0 349 -6.21769 0.14082 -6.21768 0.14082 1 346 -6.30843 0.27263 -6.30843 0.27264 1 347 -6.28302 0.24329 -6.28302 0.24330 1 348 -6.21996 0.14453 -6.21996 0.14453 1 349 -6.19248 0.10215 -6.19249 0.10215 No gap Forces in eV/Ang: 0 O -0.00368 0.04755 -0.34408 1 O -0.01096 -0.01255 0.48268 2 O -0.45071 0.00012 -0.69334 3 O 0.45571 -0.00015 -0.69345 4 O -0.00484 0.00112 -0.00008 5 O -0.03393 0.13279 0.33007 6 O 0.01884 -0.00103 -0.03915 7 O -0.02187 -0.00079 -0.04022 8 O -0.00028 -0.00246 0.00218 9 O -0.00625 -0.00762 0.00735 10 O 0.01331 -0.00368 0.00167 11 O -0.00120 -0.00278 0.00066 12 O -0.00395 0.00581 0.00090 13 O 0.01864 -0.00594 0.00526 14 O -0.00448 -0.05138 -0.34347 15 O -0.01034 0.01311 0.48229 16 O -0.46062 -0.00663 -0.69668 17 O 0.46792 -0.00084 -0.69739 18 O -0.00400 -0.00052 0.00286 19 O -0.03354 -0.14895 0.33654 20 O -0.01310 -0.00115 -0.03877 21 O 0.00147 -0.01243 -0.06465 22 O -0.00110 -0.00546 -0.00575 23 O -0.00646 -0.00178 0.01594 24 O 0.00558 -0.00169 -0.00359 25 O 0.00177 -0.00627 -0.00082 26 O -0.00300 -0.01551 0.00605 27 O -0.02396 -0.01112 -0.00053 28 O 0.01646 -0.00259 0.00825 29 O -0.00591 -0.00052 -0.33396 30 O 0.02003 0.00021 0.49773 31 O -0.46082 0.00618 -0.69676 32 O 0.46722 0.00100 -0.69728 33 O -0.00209 -0.00359 0.00285 34 O -0.03602 -0.01059 0.59910 35 O -0.01275 -0.00113 -0.03925 36 O 0.00110 0.00919 -0.06471 37 O 0.01476 -0.00049 0.02385 38 O -0.00581 -0.00021 0.00854 39 O 0.00017 -0.00397 -0.00464 40 O 0.00294 -0.00934 -0.00316 41 O -0.01746 -0.02096 0.00145 42 O -0.01775 -0.00170 -0.00480 43 O 0.01675 -0.00086 0.00669 44 O -0.00613 0.00300 1.35906 45 O -0.00684 -0.00197 1.35800 46 O 0.02916 0.00056 1.34213 47 Ru -0.00029 0.01296 1.72119 48 Ru 0.02293 0.00057 -2.34664 49 Ru 0.03236 -0.04215 0.30562 50 Ru 0.03073 0.00234 -0.40233 51 Ru -0.00149 -0.01234 -0.01613 52 Ru -0.00773 0.00064 -0.00764 53 Ru 0.00786 -0.01616 0.00722 54 Ru -0.02066 -0.00690 0.01707 55 Ru -0.00048 -0.01326 1.72053 56 Ru -0.03317 0.02197 -2.29645 57 Ru 0.02962 0.03608 0.30943 58 Ru 0.02957 0.17231 -0.34113 59 Ru -0.00371 0.00193 -0.01093 60 Ru -0.00862 0.00252 -0.00996 61 Ru 0.00328 0.01543 0.00867 62 Ru -0.00345 0.00018 1.73009 63 Ru -0.03231 -0.02304 -2.29825 64 Ru -0.03824 -0.00382 0.37425 65 Ru 0.02910 -0.16964 -0.34281 66 Ru 0.00394 0.00013 -0.03186 67 Ru -0.00771 -0.00629 -0.00490 68 Ru -0.00841 -0.00216 0.05180 69 O 0.20715 0.00008 -0.17516 70 O 0.00150 0.00089 0.00163 71 O 0.01137 -0.01087 -0.00772 72 O 0.00745 -0.00694 0.01015 73 Ni -0.00002 -0.00063 -0.00470 74 Ni -0.00019 -0.00489 0.00042 75 O -0.18574 -0.01264 0.15454 76 H 0.00731 -0.00892 -0.01047 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O ONi O O O Ru ONi 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 3.190150 -0.002850 20.165443 ( 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 0.011172 0.022345 23.341328 ( 0.0000, 0.0000, 0.0000) 9 O 3.179134 0.012588 22.702865 ( 0.0000, 0.0000, 0.0000) 10 O 1.237475 1.549162 21.411063 ( 0.0000, 0.0000, 0.0000) 11 O 5.131356 1.548344 21.411916 ( 0.0000, 0.0000, 0.0000) 12 O 0.008201 0.065213 25.783068 ( 0.0000, 0.0000, 0.0000) 13 O 4.435909 1.539922 24.626675 ( 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 3.190035 3.107644 20.167533 ( 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 0.010024 3.073533 23.341210 ( 0.0000, 0.0000, 0.0000) 23 O 3.179784 3.083759 22.706698 ( 0.0000, 0.0000, 0.0000) 24 O 1.235894 4.652375 21.410622 ( 0.0000, 0.0000, 0.0000) 25 O 5.137666 4.653776 21.417729 ( 0.0000, 0.0000, 0.0000) 26 O -0.000550 3.016004 25.782242 ( 0.0000, 0.0000, 0.0000) 27 O 4.439416 4.611092 24.581041 ( 0.0000, 0.0000, 0.0000) 28 O 1.980064 4.633555 24.633552 ( 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 3.187048 6.214461 20.179336 ( 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 0.034389 6.210486 23.342719 ( 0.0000, 0.0000, 0.0000) 38 O 3.199092 6.214487 22.664364 ( 0.0000, 0.0000, 0.0000) 39 O 1.233926 7.774626 21.409032 ( 0.0000, 0.0000, 0.0000) 40 O 5.136957 7.766717 21.415086 ( 0.0000, 0.0000, 0.0000) 41 O -0.114987 6.196665 25.789898 ( 0.0000, 0.0000, 0.0000) 42 O 4.441840 7.810036 24.581056 ( 0.0000, 0.0000, 0.0000) 43 O 1.979349 7.790328 24.629945 ( 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 -0.014795 -0.016538 21.426827 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.174118 1.551636 21.453473 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.213009 -0.026822 24.875778 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.011143 1.543055 24.671954 ( 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 -0.014482 3.114753 21.429902 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.177178 4.640838 21.439183 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.212953 3.125251 24.872379 ( 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 -0.011534 6.212072 21.468365 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.176043 7.787145 21.439605 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.212163 6.213257 24.652031 ( 0.0000, 0.0000, 0.0000) 69 O 3.222858 6.210118 26.561997 ( 0.0000, 0.0000, 0.0000) 70 O 3.239749 3.040165 26.560671 ( 0.0000, 0.0000, 0.0000) 71 O 3.232595 0.035281 26.565042 ( 0.0000, 0.0000, 0.0000) 72 O 1.986666 1.547219 24.663747 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.007797 7.807317 24.578393 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.007738 4.606481 24.579611 ( 0.0000, 0.0000, 1.1000) 75 O 2.194249 6.182215 27.386433 ( 0.0000, 0.0000, 0.0000) 76 H 0.636895 6.198621 26.430672 ( 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 14:17:23 -1.81 +inf -542.101413 4 1 -0.0001 iter: 2 14:18:29 -1.50 -1.73 -613.249765 34 1 +0.0001 iter: 3 14:19:35 -1.69 -1.25 -537.772285 34 1 -0.0000 iter: 4 14:20:41 -2.22 -2.14 -537.441501 3 1 -0.0000 iter: 5 14:21:46 -2.91 -2.29 -537.164736 3 1 +0.0000 iter: 6 14:22:52 -3.06 -2.47 -537.390655 4 1 -0.0000 iter: 7 14:23:58 -3.12 -2.23 -537.216083 3 1 +0.0000 iter: 8 14:25:03 -3.49 -2.30 -536.890430 3 1 -0.0000 iter: 9 14:26:09 -4.41 -2.76 -536.860583 2 1 -0.0000 iter: 10 14:27:15 -4.15 -2.97 -536.845190 3 1 -0.0000 iter: 11 14:28:20 -4.18 -3.11 -536.845140 3 1 -0.0000 iter: 12 14:29:26 -4.63 -3.04 -536.842497 3 1 -0.0000 iter: 13 14:30:32 -4.76 -3.08 -536.841637 2 1 -0.0001 iter: 14 14:31:38 -4.54 -3.08 -536.834870 3 1 -0.0000 iter: 15 14:32:43 -3.93 -3.28 -536.830173 3 1 -0.0001 iter: 16 14:33:49 -4.59 -3.33 -536.829719 3 1 -0.0001 iter: 17 14:34:55 -4.17 -3.39 -536.831480 3 1 -0.0001 iter: 18 14:36:00 -4.60 -3.17 -536.826614 3 1 -0.0001 iter: 19 14:37:06 -4.56 -3.63 -536.826646 2 1 -0.0001 iter: 20 14:38:12 -4.83 -3.58 -536.826271 2 1 -0.0001 iter: 21 14:39:18 -5.09 -3.80 -536.826342 2 1 -0.0001 iter: 22 14:40:24 -5.34 -3.81 -536.826620 2 1 -0.0001 iter: 23 14:41:30 -5.91 -3.81 -536.826427 2 1 -0.0001 iter: 24 14:42:35 -5.99 -3.93 -536.826530 2 1 -0.0001 iter: 25 14:43:41 -6.21 -3.94 -536.826469 2 1 -0.0001 iter: 26 14:44:47 -6.66 -4.03 -536.826501 2 1 -0.0001 Converged after 26 iterations. Dipole moment: (-55.607979, -56.123366, -0.387582) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000164) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000002) 1 O ( 0.000000, 0.000000, 0.000001) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, -0.000002) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000006) 9 O ( 0.000000, 0.000000, 0.000003) 10 O ( 0.000000, 0.000000, 0.000001) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000035) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, 0.000002) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, -0.000002) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000006) 23 O ( 0.000000, 0.000000, 0.000003) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000035) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, 0.000002) 30 O ( 0.000000, 0.000000, 0.000001) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, 0.000001) 33 O ( 0.000000, 0.000000, -0.000001) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000004) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000001) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000002) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, -0.000007) 47 Ru ( 0.000000, 0.000000, 0.000007) 48 Ru ( 0.000000, 0.000000, 0.000027) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, -0.000002) 51 Ru ( 0.000000, 0.000000, 0.000016) 52 Ru ( 0.000000, 0.000000, 0.000007) 53 Ru ( 0.000000, 0.000000, -0.000005) 54 Ru ( 0.000000, 0.000000, -0.000162) 55 Ru ( 0.000000, 0.000000, 0.000008) 56 Ru ( 0.000000, 0.000000, -0.000026) 57 Ru ( 0.000000, 0.000000, 0.000001) 58 Ru ( 0.000000, 0.000000, -0.000003) 59 Ru ( 0.000000, 0.000000, 0.000019) 60 Ru ( 0.000000, 0.000000, 0.000005) 61 Ru ( 0.000000, 0.000000, -0.000005) 62 Ru ( 0.000000, 0.000000, 0.000017) 63 Ru ( 0.000000, 0.000000, -0.000023) 64 Ru ( 0.000000, 0.000000, 0.000003) 65 Ru ( 0.000000, 0.000000, -0.000003) 66 Ru ( 0.000000, 0.000000, -0.000005) 67 Ru ( 0.000000, 0.000000, 0.000005) 68 Ru ( 0.000000, 0.000000, -0.000007) 69 O ( 0.000000, 0.000000, -0.000009) 70 O ( 0.000000, 0.000000, -0.000005) 71 O ( 0.000000, 0.000000, -0.000005) 72 O ( 0.000000, 0.000000, -0.000001) 73 Ni ( 0.000000, 0.000000, 0.000041) 74 Ni ( 0.000000, 0.000000, 0.000043) 75 O ( 0.000000, 0.000000, -0.000014) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +402.974572 Potential: -565.971861 External: +0.000000 XC: -398.828986 Entropy (-ST): -0.430131 Local: +25.214839 -------------------------- Free energy: -537.041567 Extrapolated: -536.826501 Dipole-layer corrected work functions: 5.702655, 6.878545 eV Spin contamination: 0.000294 electrons Fermi level: -6.29060 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.36441 0.27133 -6.36442 0.27134 0 347 -6.35442 0.26061 -6.35444 0.26063 0 348 -6.33907 0.24167 -6.33909 0.24169 0 349 -6.26717 0.12832 -6.26717 0.12831 1 346 -6.36808 0.27495 -6.36809 0.27497 1 347 -6.34365 0.24763 -6.34366 0.24764 1 348 -6.27745 0.14488 -6.27745 0.14488 1 349 -6.25032 0.10294 -6.25032 0.10295 No gap Forces in eV/Ang: 0 O -0.00397 0.04542 -0.34530 1 O -0.00999 -0.01515 0.48370 2 O -0.45166 0.00014 -0.68243 3 O 0.45814 -0.00022 -0.68218 4 O 0.00769 0.00478 0.02336 5 O -0.04007 0.13578 0.33462 6 O 0.01349 -0.00036 -0.03451 7 O -0.01959 -0.00023 -0.04446 8 O -0.00799 0.01208 -0.14573 9 O 0.00392 0.00009 -0.02217 10 O -0.09514 -0.00879 -0.03229 11 O -0.00909 -0.01225 -0.01406 12 O 0.01506 -0.04203 0.02237 13 O -0.02837 0.02203 -0.00990 14 O -0.00477 -0.05266 -0.34538 15 O -0.00937 0.01595 0.48544 16 O -0.46325 -0.00664 -0.68646 17 O 0.47064 -0.00197 -0.68524 18 O -0.00119 -0.00961 -0.01979 19 O -0.03779 -0.16120 0.35472 20 O -0.01972 -0.00195 -0.03352 21 O 0.00647 -0.01084 -0.06508 22 O -0.00522 -0.03930 -0.05733 23 O 0.00505 0.02465 -0.03198 24 O 0.01175 0.00154 -0.00721 25 O -0.06699 0.01977 0.01119 26 O 0.02142 0.01454 0.02124 27 O -0.12456 0.02215 0.01788 28 O -0.01964 0.00794 -0.00266 29 O -0.00727 -0.00080 -0.33312 30 O 0.01757 0.00117 0.49138 31 O -0.46338 0.00608 -0.68616 32 O 0.46986 0.00192 -0.68483 33 O 0.00888 -0.00327 -0.02600 34 O -0.02882 -0.02196 0.57787 35 O -0.02030 -0.00172 -0.03378 36 O 0.00703 0.00532 -0.06454 37 O -0.01085 -0.01305 -0.21514 38 O -0.03774 -0.01424 -0.07808 39 O 0.03811 -0.02537 -0.00977 40 O -0.06364 -0.01756 0.01263 41 O -0.15366 0.04656 -0.04690 42 O -0.14908 -0.03291 0.03260 43 O -0.03695 -0.03920 -0.01007 44 O -0.00635 0.00276 1.35961 45 O -0.00724 -0.00068 1.35961 46 O 0.02523 -0.00003 1.34604 47 Ru -0.00010 0.01226 1.72631 48 Ru 0.01977 -0.00108 -2.33887 49 Ru 0.03215 -0.03828 0.30751 50 Ru 0.03457 0.00758 -0.39425 51 Ru 0.00119 0.05823 0.03012 52 Ru 0.10864 -0.03585 -0.02177 53 Ru 0.10095 -0.09742 0.06806 54 Ru 0.12627 0.02670 0.08269 55 Ru -0.00026 -0.01277 1.72568 56 Ru -0.03027 0.02120 -2.28509 57 Ru 0.02969 0.03123 0.31736 58 Ru 0.03147 0.16106 -0.34260 59 Ru 0.02695 -0.05023 -0.04435 60 Ru 0.11462 0.05281 0.02336 61 Ru 0.09434 0.04476 0.06903 62 Ru -0.00324 0.00031 1.73638 63 Ru -0.02911 -0.02087 -2.28578 64 Ru -0.03591 -0.00876 0.38842 65 Ru 0.03020 -0.15967 -0.34897 66 Ru -0.07728 0.00360 0.17940 67 Ru 0.10314 -0.03695 -0.01745 68 Ru 0.19994 0.01503 0.23940 69 O -1.36933 -0.04201 1.07433 70 O -0.01672 0.05160 -0.06277 71 O 0.01287 -0.02016 -0.05365 72 O -0.18074 0.00759 -0.02015 73 Ni -0.00209 -0.02136 0.01838 74 Ni -0.00272 -0.03349 -0.01502 75 O 1.39064 0.04154 -1.20444 76 H 0.17860 -0.02657 0.11302 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O ONi O O O O Ru Ni O O O O RuO 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 3.192367 -0.003217 20.165404 ( 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 0.010343 0.026974 23.336588 ( 0.0000, 0.0000, 0.0000) 9 O 3.182688 0.014449 22.702460 ( 0.0000, 0.0000, 0.0000) 10 O 1.235545 1.550795 21.406530 ( 0.0000, 0.0000, 0.0000) 11 O 5.132485 1.549925 21.408761 ( 0.0000, 0.0000, 0.0000) 12 O 0.009847 0.065640 25.786665 ( 0.0000, 0.0000, 0.0000) 13 O 4.434307 1.542935 24.629422 ( 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 3.192039 3.108518 20.166018 ( 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 0.009780 3.072668 23.338480 ( 0.0000, 0.0000, 0.0000) 23 O 3.183428 3.086319 22.702934 ( 0.0000, 0.0000, 0.0000) 24 O 1.237047 4.654273 21.409896 ( 0.0000, 0.0000, 0.0000) 25 O 5.135626 4.656516 21.416112 ( 0.0000, 0.0000, 0.0000) 26 O 0.001416 3.021098 25.785538 ( 0.0000, 0.0000, 0.0000) 27 O 4.440231 4.614983 24.587137 ( 0.0000, 0.0000, 0.0000) 28 O 1.981814 4.637651 24.630843 ( 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 3.188278 6.215559 20.177351 ( 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 0.026304 6.211660 23.336383 ( 0.0000, 0.0000, 0.0000) 38 O 3.203565 6.214834 22.664812 ( 0.0000, 0.0000, 0.0000) 39 O 1.236481 7.774662 21.409189 ( 0.0000, 0.0000, 0.0000) 40 O 5.135226 7.769594 21.415139 ( 0.0000, 0.0000, 0.0000) 41 O -0.116368 6.205018 25.796765 ( 0.0000, 0.0000, 0.0000) 42 O 4.440961 7.811028 24.588405 ( 0.0000, 0.0000, 0.0000) 43 O 1.980407 7.788073 24.626739 ( 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 -0.013443 -0.013926 21.426802 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.178829 1.551314 21.451165 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.213308 -0.027206 24.874776 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014448 1.545820 24.678418 ( 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 -0.012962 3.115844 21.427603 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.180656 4.643611 21.439203 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214015 3.127329 24.871026 ( 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 -0.013317 6.214115 21.472541 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.179726 7.787046 21.439334 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.225349 6.214859 24.660945 ( 0.0000, 0.0000, 0.0000) 69 O 3.204924 6.212327 26.570888 ( 0.0000, 0.0000, 0.0000) 70 O 3.237440 3.045714 26.558901 ( 0.0000, 0.0000, 0.0000) 71 O 3.227412 0.037117 26.563456 ( 0.0000, 0.0000, 0.0000) 72 O 1.980939 1.550087 24.663876 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.008757 7.809961 24.579685 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.008809 4.608350 24.580289 ( 0.0000, 0.0000, 1.1000) 75 O 2.207410 6.184039 27.367593 ( 0.0000, 0.0000, 0.0000) 76 H 0.636808 6.203306 26.440822 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:47:07 -2.07 +inf -538.419126 4 1 -0.0002 iter: 2 14:48:13 -2.21 -2.14 -549.245207 4 1 +0.0001 iter: 3 14:49:19 -2.17 -1.54 -542.168700 4 1 -0.0000 iter: 4 14:50:25 -2.97 -1.76 -538.064811 3 1 -0.0001 iter: 5 14:51:30 -3.10 -2.12 -537.086165 3 1 -0.0002 iter: 6 14:52:36 -3.16 -2.56 -537.275234 3 1 +0.0000 iter: 7 14:53:42 -4.03 -2.29 -536.959833 3 1 -0.0000 iter: 8 14:54:48 -4.52 -2.63 -536.959591 2 1 +0.0001 iter: 9 14:55:53 -4.06 -2.61 -536.887206 3 1 -0.0001 iter: 10 14:56:59 -4.63 -3.08 -536.883118 3 1 -0.0001 iter: 11 14:58:05 -4.30 -3.13 -536.881343 3 1 -0.0001 iter: 12 14:59:11 -4.21 -3.14 -536.876672 2 1 -0.0001 iter: 13 15:00:17 -4.32 -3.26 -536.877704 3 1 -0.0001 iter: 14 15:01:22 -4.57 -3.17 -536.873794 3 1 -0.0001 iter: 15 15:02:28 -4.61 -3.33 -536.875327 3 1 -0.0001 iter: 16 15:03:34 -4.51 -3.22 -536.873662 2 1 -0.0001 iter: 17 15:04:40 -4.51 -3.28 -536.873724 2 1 -0.0001 iter: 18 15:05:45 -4.47 -3.26 -536.872649 3 1 -0.0001 iter: 19 15:06:51 -4.82 -3.34 -536.871220 2 1 -0.0001 iter: 20 15:07:57 -4.92 -3.46 -536.870344 2 1 -0.0001 iter: 21 15:09:03 -4.93 -3.61 -536.869950 2 1 -0.0001 iter: 22 15:10:09 -4.95 -3.68 -536.870064 3 1 -0.0001 iter: 23 15:11:14 -5.76 -3.54 -536.870019 3 1 -0.0001 iter: 24 15:12:20 -5.47 -3.64 -536.869252 2 1 -0.0001 iter: 25 15:13:26 -5.16 -3.84 -536.869089 2 1 -0.0001 iter: 26 15:14:32 -5.24 -3.85 -536.869039 2 1 -0.0001 iter: 27 15:15:37 -5.79 -3.75 -536.871854 3 1 -0.0001 iter: 28 15:16:43 -5.32 -3.38 -536.868905 3 1 -0.0001 iter: 29 15:17:49 -5.44 -4.01 -536.868881 2 1 -0.0001 iter: 30 15:18:55 -5.43 -4.07 -536.868862 2 1 -0.0002 iter: 31 15:20:00 -5.65 -4.09 -536.870782 2 1 -0.0001 iter: 32 15:21:06 -5.66 -3.50 -536.868906 2 1 -0.0001 iter: 33 15:22:12 -5.69 -4.31 -536.868954 2 1 -0.0001 iter: 34 15:23:18 -5.74 -4.34 -536.868969 2 1 -0.0001 iter: 35 15:24:24 -6.10 -4.37 -536.869395 2 1 -0.0001 Converged after 35 iterations. Dipole moment: (-55.513722, -56.815188, -0.352912) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000075) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000001) 9 O ( 0.000000, 0.000000, 0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000006) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000001) 23 O ( 0.000000, 0.000000, 0.000001) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000006) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000003) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000003) 48 Ru ( 0.000000, 0.000000, 0.000002) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, 0.000010) 52 Ru ( 0.000000, 0.000000, 0.000005) 53 Ru ( 0.000000, 0.000000, -0.000003) 54 Ru ( 0.000000, 0.000000, -0.000017) 55 Ru ( 0.000000, 0.000000, -0.000003) 56 Ru ( 0.000000, 0.000000, 0.000003) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, 0.000009) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, -0.000003) 62 Ru ( 0.000000, 0.000000, -0.000003) 63 Ru ( 0.000000, 0.000000, 0.000002) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000002) 67 Ru ( 0.000000, 0.000000, -0.000000) 68 Ru ( 0.000000, 0.000000, 0.000003) 69 O ( 0.000000, 0.000000, -0.000001) 70 O ( 0.000000, 0.000000, -0.000002) 71 O ( 0.000000, 0.000000, -0.000002) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, -0.000026) 74 Ni ( 0.000000, 0.000000, -0.000023) 75 O ( 0.000000, 0.000000, -0.000001) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +405.933100 Potential: -568.286750 External: +0.000000 XC: -399.575808 Entropy (-ST): -0.433755 Local: +25.276941 -------------------------- Free energy: -537.086272 Extrapolated: -536.869395 Dipole-layer corrected work functions: 5.703694, 6.774398 eV Spin contamination: 0.000053 electrons Fermi level: -6.23905 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.31167 0.27012 -6.31167 0.27013 0 347 -6.30299 0.26075 -6.30299 0.26075 0 348 -6.28383 0.23668 -6.28383 0.23669 0 349 -6.22099 0.13690 -6.22100 0.13691 1 346 -6.31524 0.27370 -6.31524 0.27370 1 347 -6.28914 0.24381 -6.28914 0.24381 1 348 -6.22733 0.14724 -6.22734 0.14724 1 349 -6.19858 0.10268 -6.19858 0.10268 No gap Forces in eV/Ang: 0 O -0.00371 0.04681 -0.34746 1 O -0.01091 -0.01241 0.48602 2 O -0.44431 0.00010 -0.69519 3 O 0.44954 -0.00018 -0.69538 4 O 0.00176 0.00049 -0.00329 5 O -0.03686 0.13656 0.33385 6 O 0.01773 -0.00100 -0.03633 7 O -0.02095 -0.00066 -0.03987 8 O 0.00080 -0.00206 -0.01374 9 O -0.00099 -0.00586 -0.00207 10 O -0.00496 -0.00295 -0.00582 11 O 0.00143 -0.00397 -0.00577 12 O 0.00293 0.00305 0.00978 13 O 0.01333 -0.00152 -0.00705 14 O -0.00445 -0.05096 -0.34727 15 O -0.01034 0.01308 0.48516 16 O -0.45445 -0.00686 -0.69853 17 O 0.46177 -0.00091 -0.69898 18 O 0.00112 -0.00139 -0.00317 19 O -0.03567 -0.15399 0.34383 20 O -0.01410 -0.00085 -0.03561 21 O 0.00224 -0.01152 -0.06345 22 O 0.00038 -0.00396 -0.01139 23 O -0.00335 0.00248 0.00414 24 O 0.00557 0.00126 -0.00203 25 O -0.01203 0.00176 0.00029 26 O 0.00390 -0.01643 0.00818 27 O -0.02258 -0.00349 -0.01010 28 O 0.01164 -0.00195 0.00177 29 O -0.00636 -0.00064 -0.33592 30 O 0.02090 0.00021 0.50131 31 O -0.45466 0.00641 -0.69857 32 O 0.46110 0.00108 -0.69887 33 O 0.00398 -0.00116 -0.00341 34 O -0.03592 -0.01266 0.59404 35 O -0.01393 -0.00155 -0.03625 36 O 0.00208 0.00792 -0.06367 37 O 0.00888 -0.00113 -0.01428 38 O -0.00503 -0.00242 0.00119 39 O 0.00543 -0.00658 -0.00260 40 O -0.01276 -0.01012 -0.00016 41 O -0.00011 0.00102 -0.00181 42 O -0.02100 -0.00522 -0.00972 43 O 0.01076 -0.00303 0.00371 44 O -0.00597 0.00321 1.37628 45 O -0.00670 -0.00202 1.37532 46 O 0.02820 0.00049 1.35952 47 Ru -0.00017 0.01267 1.69944 48 Ru 0.02269 0.00035 -2.32831 49 Ru 0.03317 -0.04170 0.31383 50 Ru 0.03096 0.00269 -0.39087 51 Ru -0.00159 -0.00191 -0.01330 52 Ru 0.00401 0.00153 -0.00775 53 Ru 0.00419 -0.02563 -0.00534 54 Ru 0.00551 -0.00381 0.02957 55 Ru -0.00034 -0.01296 1.69871 56 Ru -0.03344 0.02188 -2.27759 57 Ru 0.03029 0.03493 0.31876 58 Ru 0.02962 0.17196 -0.33535 59 Ru 0.00093 -0.00606 -0.01635 60 Ru 0.00591 0.00394 0.00192 61 Ru -0.00337 0.01968 0.00198 62 Ru -0.00348 0.00016 1.70802 63 Ru -0.03262 -0.02278 -2.27923 64 Ru -0.03941 -0.00389 0.38362 65 Ru 0.02898 -0.16905 -0.33841 66 Ru -0.00508 -0.00385 0.00027 67 Ru 0.00597 -0.00881 0.00033 68 Ru 0.00442 -0.00189 0.05109 69 O -0.05161 -0.00261 0.03832 70 O -0.00555 0.01513 0.00474 71 O 0.00637 -0.01864 0.00259 72 O -0.01014 -0.00265 -0.00141 73 Ni 0.00096 0.00175 -0.00763 74 Ni 0.00135 -0.01159 -0.00848 75 O 0.09696 0.00178 -0.08074 76 H 0.00639 -0.00942 -0.01415 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O ONi O O O O Ru Ni O O O O RuO 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 3.192538 -0.003259 20.165277 ( 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 0.010321 0.027115 23.336270 ( 0.0000, 0.0000, 0.0000) 9 O 3.182889 0.014498 22.702386 ( 0.0000, 0.0000, 0.0000) 10 O 1.235421 1.550856 21.406138 ( 0.0000, 0.0000, 0.0000) 11 O 5.132557 1.549973 21.408478 ( 0.0000, 0.0000, 0.0000) 12 O 0.009986 0.065646 25.786889 ( 0.0000, 0.0000, 0.0000) 13 O 4.434402 1.543070 24.629358 ( 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 3.192191 3.108562 20.165850 ( 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 0.009800 3.072645 23.338224 ( 0.0000, 0.0000, 0.0000) 23 O 3.183606 3.086467 22.702709 ( 0.0000, 0.0000, 0.0000) 24 O 1.237151 4.654441 21.409821 ( 0.0000, 0.0000, 0.0000) 25 O 5.135355 4.656690 21.416003 ( 0.0000, 0.0000, 0.0000) 26 O 0.001598 3.021239 25.785708 ( 0.0000, 0.0000, 0.0000) 27 O 4.440168 4.615085 24.587263 ( 0.0000, 0.0000, 0.0000) 28 O 1.982018 4.637849 24.630659 ( 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 3.188400 6.215618 20.177163 ( 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 0.025944 6.211695 23.336002 ( 0.0000, 0.0000, 0.0000) 38 O 3.203770 6.214820 22.664916 ( 0.0000, 0.0000, 0.0000) 39 O 1.236652 7.774549 21.409161 ( 0.0000, 0.0000, 0.0000) 40 O 5.134960 7.769641 21.415123 ( 0.0000, 0.0000, 0.0000) 41 O -0.116161 6.205502 25.797071 ( 0.0000, 0.0000, 0.0000) 42 O 4.440855 7.811125 24.588612 ( 0.0000, 0.0000, 0.0000) 43 O 1.980583 7.787922 24.626552 ( 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 -0.013385 -0.013805 21.426720 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.179005 1.551300 21.450989 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.213263 -0.027469 24.874552 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014581 1.545898 24.679027 ( 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 -0.012881 3.115811 21.427392 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.180781 4.643735 21.439222 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213975 3.127605 24.870825 ( 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 -0.013413 6.214175 21.472714 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.179870 7.786995 21.439355 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.225970 6.214912 24.661693 ( 0.0000, 0.0000, 0.0000) 69 O 3.204026 6.212431 26.571071 ( 0.0000, 0.0000, 0.0000) 70 O 3.237190 3.046239 26.558972 ( 0.0000, 0.0000, 0.0000) 71 O 3.227194 0.037001 26.563467 ( 0.0000, 0.0000, 0.0000) 72 O 1.980576 1.550229 24.663756 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.008832 7.810095 24.579588 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.008883 4.608351 24.580167 ( 0.0000, 0.0000, 1.1000) 75 O 2.208329 6.184104 27.366276 ( 0.0000, 0.0000, 0.0000) 76 H 0.636722 6.203453 26.441056 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 15:26:45 -2.52 +inf -555.455283 3 1 -0.0001 iter: 2 15:27:51 -0.96 -1.46 -782.406386 38 1 -0.0010 iter: 3 15:28:57 -1.48 -1.00 -547.333585 36 1 -0.0000 iter: 4 15:30:03 -1.82 -1.61 -538.077212 3 1 +0.0001 iter: 5 15:31:09 -1.87 -2.14 -537.354862 4 1 +0.0003 iter: 6 15:32:14 -2.64 -2.26 -536.942321 3 1 +0.0003 iter: 7 15:33:20 -2.90 -2.68 -536.964936 2 1 +0.0004 iter: 8 15:34:26 -3.27 -2.60 -536.911753 3 1 +0.0005 iter: 9 15:35:32 -3.55 -2.86 -536.876969 3 1 +0.0005 iter: 10 15:36:38 -3.84 -3.22 -536.874587 3 1 +0.0005 iter: 11 15:37:43 -4.12 -3.28 -536.872035 2 1 +0.0005 iter: 12 15:38:49 -4.42 -3.39 -536.872217 3 1 +0.0004 iter: 13 15:39:55 -4.68 -3.35 -536.874000 3 1 +0.0003 iter: 14 15:41:00 -4.86 -3.28 -536.872663 3 1 +0.0002 iter: 15 15:42:06 -5.21 -3.35 -536.871373 3 1 +0.0001 iter: 16 15:43:12 -5.35 -3.49 -536.870436 3 1 +0.0001 iter: 17 15:44:18 -5.93 -3.66 -536.870454 2 1 -0.0002 iter: 18 15:45:24 -5.82 -3.65 -536.869994 3 1 -0.0004 iter: 19 15:46:29 -6.22 -3.71 -536.869864 2 1 -0.0005 iter: 20 15:47:35 -6.34 -3.75 -536.869553 3 1 -0.0002 iter: 21 15:48:41 -6.13 -3.79 -536.869204 3 1 -0.0003 iter: 22 15:49:47 -5.93 -3.92 -536.868803 3 1 -0.0006 iter: 23 15:50:52 -6.08 -4.05 -536.868738 3 1 -0.0001 Converged after 23 iterations. Dipole moment: (-55.536896, -56.809048, -0.350030) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000092) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000004) 1 O ( 0.000000, 0.000000, -0.000009) 2 O ( 0.000000, 0.000000, -0.000002) 3 O ( 0.000000, 0.000000, -0.000002) 4 O ( 0.000000, 0.000000, 0.000005) 5 O ( 0.000000, 0.000000, 0.000002) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000006) 9 O ( 0.000000, 0.000000, -0.000016) 10 O ( 0.000000, 0.000000, 0.000001) 11 O ( 0.000000, 0.000000, 0.000001) 12 O ( 0.000000, 0.000000, 0.000052) 13 O ( 0.000000, 0.000000, -0.000031) 14 O ( 0.000000, 0.000000, -0.000003) 15 O ( 0.000000, 0.000000, -0.000009) 16 O ( 0.000000, 0.000000, -0.000002) 17 O ( 0.000000, 0.000000, -0.000002) 18 O ( 0.000000, 0.000000, 0.000004) 19 O ( 0.000000, 0.000000, 0.000002) 20 O ( 0.000000, 0.000000, -0.000001) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000007) 23 O ( 0.000000, 0.000000, -0.000016) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000001) 26 O ( 0.000000, 0.000000, 0.000050) 27 O ( 0.000000, 0.000000, -0.000017) 28 O ( 0.000000, 0.000000, -0.000018) 29 O ( 0.000000, 0.000000, -0.000003) 30 O ( 0.000000, 0.000000, -0.000008) 31 O ( 0.000000, 0.000000, -0.000002) 32 O ( 0.000000, 0.000000, -0.000002) 33 O ( 0.000000, 0.000000, 0.000003) 34 O ( 0.000000, 0.000000, 0.000003) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000010) 38 O ( 0.000000, 0.000000, -0.000002) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, 0.000021) 42 O ( 0.000000, 0.000000, -0.000018) 43 O ( 0.000000, 0.000000, -0.000018) 44 O ( 0.000000, 0.000000, -0.000023) 45 O ( 0.000000, 0.000000, -0.000023) 46 O ( 0.000000, 0.000000, -0.000034) 47 Ru ( 0.000000, 0.000000, -0.000027) 48 Ru ( 0.000000, 0.000000, -0.000065) 49 Ru ( 0.000000, 0.000000, 0.000006) 50 Ru ( 0.000000, 0.000000, 0.000014) 51 Ru ( 0.000000, 0.000000, -0.000073) 52 Ru ( 0.000000, 0.000000, -0.000027) 53 Ru ( 0.000000, 0.000000, 0.000159) 54 Ru ( 0.000000, 0.000000, 0.000079) 55 Ru ( 0.000000, 0.000000, -0.000027) 56 Ru ( 0.000000, 0.000000, -0.000133) 57 Ru ( 0.000000, 0.000000, 0.000005) 58 Ru ( 0.000000, 0.000000, 0.000005) 59 Ru ( 0.000000, 0.000000, -0.000071) 60 Ru ( 0.000000, 0.000000, 0.000011) 61 Ru ( 0.000000, 0.000000, 0.000156) 62 Ru ( 0.000000, 0.000000, -0.000027) 63 Ru ( 0.000000, 0.000000, -0.000134) 64 Ru ( 0.000000, 0.000000, 0.000015) 65 Ru ( 0.000000, 0.000000, 0.000005) 66 Ru ( 0.000000, 0.000000, -0.000040) 67 Ru ( 0.000000, 0.000000, 0.000011) 68 Ru ( 0.000000, 0.000000, -0.000092) 69 O ( 0.000000, 0.000000, 0.000027) 70 O ( 0.000000, 0.000000, 0.000064) 71 O ( 0.000000, 0.000000, 0.000064) 72 O ( 0.000000, 0.000000, -0.000031) 73 Ni ( 0.000000, 0.000000, 0.000165) 74 Ni ( 0.000000, 0.000000, 0.000151) 75 O ( 0.000000, 0.000000, 0.000036) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +405.988836 Potential: -568.325767 External: +0.000000 XC: -399.585187 Entropy (-ST): -0.434726 Local: +25.270744 -------------------------- Free energy: -537.086101 Extrapolated: -536.868738 Dipole-layer corrected work functions: 5.707034, 6.768996 eV Spin contamination: 0.001329 electrons Fermi level: -6.23802 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.31204 0.27155 -6.31203 0.27154 0 347 -6.30118 0.25986 -6.30123 0.25992 0 348 -6.28347 0.23760 -6.28347 0.23761 0 349 -6.22248 0.14099 -6.22244 0.14091 1 346 -6.31312 0.27263 -6.31317 0.27268 1 347 -6.28778 0.24337 -6.28780 0.24340 1 348 -6.22471 0.14461 -6.22472 0.14465 1 349 -6.19721 0.10219 -6.19723 0.10223 No gap Forces in eV/Ang: 0 O -0.00382 0.04722 -0.35166 1 O -0.01083 -0.01250 0.47610 2 O -0.45559 0.00010 -0.67826 3 O 0.46084 -0.00017 -0.67838 4 O -0.00243 0.00202 0.00159 5 O -0.03509 0.13260 0.32848 6 O 0.01472 -0.00112 -0.04033 7 O -0.01798 -0.00088 -0.04196 8 O -0.00075 0.00325 -0.00656 9 O -0.00489 -0.00266 0.00083 10 O 0.00114 -0.00354 -0.00001 11 O 0.00188 -0.00327 0.00085 12 O -0.00151 0.00128 0.00172 13 O 0.00985 -0.00204 0.00893 14 O -0.00459 -0.05117 -0.35107 15 O -0.01026 0.01318 0.47527 16 O -0.46544 -0.00663 -0.68165 17 O 0.47277 -0.00100 -0.68206 18 O -0.00204 -0.00259 0.00241 19 O -0.03476 -0.14965 0.33726 20 O -0.01725 -0.00114 -0.04000 21 O 0.00540 -0.01236 -0.06654 22 O -0.00269 -0.00746 -0.00938 23 O -0.00509 -0.00139 0.00570 24 O -0.00282 -0.00264 -0.00065 25 O 0.00006 -0.00370 -0.00070 26 O -0.00118 -0.00963 0.00363 27 O -0.01647 0.00375 0.00796 28 O 0.00739 -0.00025 0.01026 29 O -0.00599 -0.00064 -0.34046 30 O 0.02062 0.00018 0.49093 31 O -0.46563 0.00620 -0.68171 32 O 0.47208 0.00115 -0.68195 33 O -0.00093 -0.00197 -0.00029 34 O -0.03576 -0.01114 0.59117 35 O -0.01690 -0.00131 -0.04037 36 O 0.00503 0.00890 -0.06652 37 O 0.00748 -0.00007 0.00249 38 O -0.00722 -0.00100 0.00027 39 O -0.00456 -0.00265 -0.00063 40 O 0.00011 -0.00696 -0.00106 41 O -0.01383 -0.00697 0.01059 42 O -0.01719 -0.01282 0.00486 43 O 0.00869 -0.00207 0.00870 44 O -0.00619 0.00323 1.37880 45 O -0.00691 -0.00212 1.37785 46 O 0.02909 0.00055 1.36280 47 Ru -0.00028 0.01271 1.74088 48 Ru 0.02281 0.00049 -2.33465 49 Ru 0.03218 -0.04169 0.30348 50 Ru 0.03142 0.00295 -0.40621 51 Ru -0.00165 -0.01687 -0.00989 52 Ru -0.00202 0.00308 -0.00811 53 Ru 0.00939 -0.00790 -0.01080 54 Ru -0.00928 -0.00855 -0.02189 55 Ru -0.00048 -0.01301 1.74024 56 Ru -0.03317 0.02236 -2.28409 57 Ru 0.02950 0.03518 0.30735 58 Ru 0.03001 0.17115 -0.34539 59 Ru -0.00301 0.00751 -0.00742 60 Ru -0.00507 0.00262 -0.01004 61 Ru 0.00323 0.00618 -0.00156 62 Ru -0.00338 0.00016 1.75025 63 Ru -0.03234 -0.02341 -2.28593 64 Ru -0.03913 -0.00385 0.37288 65 Ru 0.02949 -0.16835 -0.34742 66 Ru -0.00013 -0.00309 -0.02373 67 Ru -0.00522 -0.00892 -0.00865 68 Ru 0.00200 -0.00365 0.01549 69 O 0.02360 -0.00338 -0.02375 70 O -0.00155 -0.00095 0.01184 71 O 0.00839 -0.00258 0.01068 72 O 0.00159 -0.00457 0.01293 73 Ni -0.00012 0.00014 -0.00487 74 Ni -0.00007 -0.00683 -0.00159 75 O -0.03256 -0.00531 0.01724 76 H 0.01093 -0.00826 -0.00425 Writing to Ni-AC-OH1-OO2-re-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 14.905 14.904 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 544.761 544.761 1.1% | Hamiltonian: 22.796 0.014 0.0% | Atomic: 0.019 0.018 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.022 0.022 0.0% | Communicate: 10.591 10.591 0.0% | Hartree integrate/restrict: 0.245 0.245 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 5.858 2.041 0.0% | Communicate bwd 0: 0.712 0.712 0.0% | Communicate bwd 1: 0.815 0.815 0.0% | Communicate fwd 0: 0.652 0.652 0.0% | Communicate fwd 1: 0.805 0.805 0.0% | fft: 0.384 0.384 0.0% | fft2: 0.450 0.450 0.0% | XC 3D grid: 6.026 6.026 0.0% | vbar: 0.021 0.021 0.0% | LCAO initialization: 13.667 1.196 0.0% | LCAO eigensolver: 2.789 0.004 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 1.687 1.687 0.0% | Orbital Layouts: 1.087 1.087 0.0% | Potential matrix: 0.001 0.001 0.0% | Sum over cells: 0.009 0.009 0.0% | LCAO to grid: 8.006 8.006 0.0% | Set positions (LCAO WFS): 1.677 1.296 0.0% | Basic WFS set positions: 0.004 0.004 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.141 0.141 0.0% | mktci: 0.234 0.234 0.0% | Redistribute: 0.049 0.049 0.0% | SCF-cycle: 47459.994 1353.523 2.7% || Davidson: 45331.429 7685.494 15.4% |-----| Apply hamiltonian: 1109.488 1109.488 2.2% || Subspace diag: 6547.939 0.454 0.0% | calc_h_matrix: 2618.705 1778.989 3.6% || Apply hamiltonian: 839.716 839.716 1.7% || diagonalize: 447.452 447.452 0.9% | rotate_psi: 3481.328 3481.328 7.0% |--| calc. matrices: 18772.387 13562.296 27.2% |----------| Apply hamiltonian: 5210.091 5210.091 10.5% |---| diagonalize: 4136.371 4136.371 8.3% |--| rotate_psi: 7079.749 7079.749 14.2% |-----| Density: 98.716 0.022 0.0% | Atomic density matrices: 15.456 15.456 0.0% | Mix: 6.114 6.114 0.0% | Multipole moments: 0.940 0.940 0.0% | Pseudo density: 76.185 76.165 0.2% | Symmetrize density: 0.020 0.020 0.0% | Hamiltonian: 462.303 0.277 0.0% | Atomic: 0.403 0.396 0.0% | XC Correction: 0.006 0.006 0.0% | Calculate atomic Hamiltonians: 0.449 0.449 0.0% | Communicate: 215.111 215.111 0.4% | Hartree integrate/restrict: 5.068 5.068 0.0% | Poisson: 117.778 41.365 0.1% | Communicate bwd 0: 14.197 14.197 0.0% | Communicate bwd 1: 16.218 16.218 0.0% | Communicate fwd 0: 12.931 12.931 0.0% | Communicate fwd 1: 16.181 16.181 0.0% | fft: 7.780 7.780 0.0% | fft2: 9.105 9.105 0.0% | XC 3D grid: 122.804 122.804 0.2% | vbar: 0.413 0.413 0.0% | Orthonormalize: 214.023 0.047 0.0% | calc_s_matrix: 38.897 38.897 0.1% | inverse-cholesky: 93.406 93.406 0.2% | projections: 0.006 0.006 0.0% | rotate_psi_s: 81.667 81.667 0.2% | Set symmetry: 0.002 0.002 0.0% | Other: 1732.815 1732.815 3.5% || ------------------------------------------------------------------- Total: 49788.988 100.0% Memory usage: 474.15 MiB Date: Tue Sep 13 15:51:10 2022