___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node497.cluster Date: Fri Sep 16 00:50:46 2022 Arch: x86_64 Pid: 41357 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: 83.52 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 H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.193757 -0.002591 20.172435 ( 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 0.015477 0.033895 23.349843 ( 0.0000, 0.0000, 0.0000) 9 O 3.178052 0.012859 22.689137 ( 0.0000, 0.0000, 0.0000) 10 O 1.230212 1.553467 21.407658 ( 0.0000, 0.0000, 0.0000) 11 O 5.158067 1.555783 21.421006 ( 0.0000, 0.0000, 0.0000) 12 O 0.002922 0.082768 25.804598 ( 0.0000, 0.0000, 0.0000) 13 O 4.438832 1.543697 24.660572 ( 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 3.192602 3.104250 20.171274 ( 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 0.015501 3.070693 23.351700 ( 0.0000, 0.0000, 0.0000) 23 O 3.175336 3.099264 22.695412 ( 0.0000, 0.0000, 0.0000) 24 O 1.240628 4.653185 21.413512 ( 0.0000, 0.0000, 0.0000) 25 O 5.141764 4.642342 21.415187 ( 0.0000, 0.0000, 0.0000) 26 O 0.011895 3.031785 25.805735 ( 0.0000, 0.0000, 0.0000) 27 O 4.421989 4.628399 24.565306 ( 0.0000, 0.0000, 0.0000) 28 O 1.973431 4.684867 24.634879 ( 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 3.189929 6.222032 20.173388 ( 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 0.004881 6.215819 23.307983 ( 0.0000, 0.0000, 0.0000) 38 O 3.178284 6.206590 22.679543 ( 0.0000, 0.0000, 0.0000) 39 O 1.237579 7.779030 21.409101 ( 0.0000, 0.0000, 0.0000) 40 O 5.141616 7.787404 21.411458 ( 0.0000, 0.0000, 0.0000) 41 O -0.053632 6.196932 25.719964 ( 0.0000, 0.0000, 0.0000) 42 O 4.444643 7.817100 24.559400 ( 0.0000, 0.0000, 0.0000) 43 O 1.952648 7.769789 24.671180 ( 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 -0.006890 0.000735 21.437491 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.179416 1.549945 21.447484 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205028 -0.046352 24.878890 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.020467 1.544117 24.719878 ( 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 -0.009190 3.108200 21.433032 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191988 4.655292 21.441720 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.216619 3.145960 24.870920 ( 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 0.002355 6.216712 21.456742 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195300 7.785595 21.443744 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196857 6.214675 24.673432 ( 0.0000, 0.0000, 0.0000) 69 O 3.441267 6.185901 26.551987 ( 0.0000, 0.0000, 0.0000) 70 O 3.232746 3.087858 26.560732 ( 0.0000, 0.0000, 0.0000) 71 O 3.236907 0.023786 26.577150 ( 0.0000, 0.0000, 0.0000) 72 O 1.971175 1.542194 24.675748 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.003365 7.759057 24.576230 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.002861 4.683063 24.575780 ( 0.0000, 0.0000, 1.1000) 75 O 2.269120 6.221210 27.431435 ( 0.0000, 0.0000, 0.0000) 76 H 2.727989 6.142501 28.311829 ( 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 00:52:10 +0.74 +inf -672.299016 3 1 +0.2593 iter: 2 00:53:11 -0.27 -0.99 -676.590829 37 1 +0.0700 iter: 3 00:54:12 -0.64 -0.98 -676.351026 5 1 +0.1734 iter: 4 00:55:13 -0.67 -0.99 -601.734645 36 1 +0.2110 iter: 5 00:56:14 -0.60 -1.14 -609.224433 36 1 +0.0234 iter: 6 00:57:15 -1.06 -1.10 -587.424030 34 1 +0.1020 iter: 7 00:58:15 -1.01 -1.17 -553.109947 37 1 +0.0791 iter: 8 00:59:15 -1.09 -1.31 -543.759792 4 1 +0.0678 iter: 9 01:00:16 -1.37 -1.39 -541.433113 4 1 +0.0608 iter: 10 01:01:16 -2.08 -1.42 -540.999596 3 1 +0.0543 iter: 11 01:02:17 -1.78 -1.44 -537.013217 4 1 +0.0251 iter: 12 01:03:18 -2.16 -1.53 -536.718460 3 1 +0.0255 iter: 13 01:04:19 -2.19 -1.55 -537.326888 4 1 +0.0185 iter: 14 01:05:19 -2.42 -1.56 -536.210408 3 1 +0.0193 iter: 15 01:06:20 -2.34 -1.60 -535.929315 5 1 +0.0178 iter: 16 01:07:20 -2.07 -1.68 -536.079264 4 1 +0.0127 iter: 17 01:08:21 -2.27 -1.79 -536.251365 4 1 +0.0158 iter: 18 01:09:21 -2.82 -1.84 -536.219967 3 1 +0.0116 iter: 19 01:10:22 -2.61 -1.89 -536.708668 4 1 +0.0137 iter: 20 01:11:23 -2.54 -1.98 -536.506563 4 1 +0.0090 iter: 21 01:12:24 -2.82 -2.09 -536.449183 3 1 +0.0084 iter: 22 01:13:24 -2.67 -2.11 -537.366094 4 1 +0.0177 iter: 23 01:14:24 -2.86 -1.90 -536.130454 3 1 +0.0086 iter: 24 01:15:25 -2.98 -2.20 -536.051778 3 1 +0.0096 iter: 25 01:16:25 -3.05 -2.23 -536.013527 3 1 +0.0059 iter: 26 01:17:26 -3.42 -2.22 -536.222873 3 1 +0.0101 iter: 27 01:18:27 -4.09 -2.15 -535.981339 3 1 +0.0069 iter: 28 01:19:28 -4.04 -2.26 -535.921384 3 1 +0.0069 iter: 29 01:20:29 -3.69 -2.30 -536.059822 4 1 +0.0121 iter: 30 01:21:30 -3.55 -2.22 -535.831510 3 1 +0.0073 iter: 31 01:22:31 -3.40 -2.40 -535.781331 3 1 +0.0109 iter: 32 01:23:31 -3.39 -2.48 -535.865194 3 1 +0.0096 iter: 33 01:24:32 -3.65 -2.39 -535.787049 4 1 +0.0010 iter: 34 01:25:33 -4.29 -2.46 -535.762242 3 1 +0.0015 iter: 35 01:26:34 -4.95 -2.53 -535.760511 3 1 -0.0008 iter: 36 01:27:35 -4.62 -2.53 -535.762278 3 1 -0.0041 iter: 37 01:28:36 -4.64 -2.52 -535.772695 3 1 -0.0007 iter: 38 01:29:37 -4.35 -2.51 -535.750369 3 1 -0.0060 iter: 39 01:30:38 -3.99 -2.57 -535.744302 3 1 -0.0071 iter: 40 01:31:38 -3.78 -2.61 -535.734531 3 1 -0.0059 iter: 41 01:32:39 -3.75 -2.70 -535.896951 3 1 -0.0026 iter: 42 01:33:40 -3.60 -2.41 -535.721425 3 1 -0.0103 iter: 43 01:34:41 -3.83 -2.89 -535.713890 3 1 -0.0138 iter: 44 01:35:42 -4.45 -3.07 -535.712544 2 1 -0.0047 iter: 45 01:36:43 -4.27 -3.08 -535.729252 3 1 +0.0018 iter: 46 01:37:44 -4.56 -2.90 -535.706228 3 1 +0.0004 iter: 47 01:38:45 -5.20 -3.35 -535.706005 3 1 +0.0014 iter: 48 01:39:45 -5.36 -3.39 -535.705287 2 1 +0.0001 iter: 49 01:40:45 -5.47 -3.44 -535.705814 2 1 +0.0037 iter: 50 01:41:45 -5.81 -3.35 -535.704889 2 1 +0.0006 iter: 51 01:42:46 -5.91 -3.50 -535.704540 3 1 +0.0028 iter: 52 01:43:47 -5.88 -3.54 -535.704342 2 1 -0.0014 iter: 53 01:44:48 -6.09 -3.57 -535.704917 2 1 +0.0015 iter: 54 01:45:49 -5.86 -3.50 -535.703973 3 1 -0.0016 iter: 55 01:46:49 -5.46 -3.63 -535.703530 3 1 +0.0032 iter: 56 01:47:50 -5.75 -3.79 -535.703301 3 1 -0.0023 iter: 57 01:48:52 -5.59 -3.85 -535.704092 3 1 +0.0001 iter: 58 01:49:52 -6.03 -3.59 -535.703097 2 1 -0.0052 iter: 59 01:50:53 -6.34 -4.05 -535.703058 2 1 -0.0019 Converged after 59 iterations. Dipole moment: (-58.793112, -56.946409, -0.045904) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.001799) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000044) 1 O ( 0.000000, 0.000000, 0.000028) 2 O ( 0.000000, 0.000000, -0.000037) 3 O ( 0.000000, 0.000000, -0.000036) 4 O ( 0.000000, 0.000000, 0.000002) 5 O ( 0.000000, 0.000000, -0.000039) 6 O ( 0.000000, 0.000000, 0.000005) 7 O ( 0.000000, 0.000000, 0.000006) 8 O ( 0.000000, 0.000000, 0.000186) 9 O ( 0.000000, 0.000000, 0.000006) 10 O ( 0.000000, 0.000000, 0.000054) 11 O ( 0.000000, 0.000000, 0.000042) 12 O ( 0.000000, 0.000000, -0.001678) 13 O ( 0.000000, 0.000000, -0.000177) 14 O ( 0.000000, 0.000000, 0.000041) 15 O ( 0.000000, 0.000000, 0.000030) 16 O ( 0.000000, 0.000000, -0.000021) 17 O ( 0.000000, 0.000000, -0.000024) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000049) 20 O ( 0.000000, 0.000000, -0.000002) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, 0.000215) 23 O ( 0.000000, 0.000000, -0.000003) 24 O ( 0.000000, 0.000000, 0.000012) 25 O ( 0.000000, 0.000000, 0.000002) 26 O ( 0.000000, 0.000000, -0.001692) 27 O ( 0.000000, 0.000000, 0.000020) 28 O ( 0.000000, 0.000000, 0.000029) 29 O ( 0.000000, 0.000000, 0.000050) 30 O ( 0.000000, 0.000000, 0.000019) 31 O ( 0.000000, 0.000000, -0.000020) 32 O ( 0.000000, 0.000000, -0.000023) 33 O ( 0.000000, 0.000000, -0.000013) 34 O ( 0.000000, 0.000000, 0.000030) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, 0.000002) 37 O ( 0.000000, 0.000000, 0.000164) 38 O ( 0.000000, 0.000000, 0.000052) 39 O ( 0.000000, 0.000000, 0.000007) 40 O ( 0.000000, 0.000000, -0.000005) 41 O ( 0.000000, 0.000000, 0.000085) 42 O ( 0.000000, 0.000000, 0.000003) 43 O ( 0.000000, 0.000000, 0.000028) 44 O ( 0.000000, 0.000000, -0.000022) 45 O ( 0.000000, 0.000000, -0.000019) 46 O ( 0.000000, 0.000000, 0.000151) 47 Ru ( 0.000000, 0.000000, -0.000265) 48 Ru ( 0.000000, 0.000000, -0.000699) 49 Ru ( 0.000000, 0.000000, -0.000044) 50 Ru ( 0.000000, 0.000000, -0.000200) 51 Ru ( 0.000000, 0.000000, 0.000809) 52 Ru ( 0.000000, 0.000000, -0.000067) 53 Ru ( 0.000000, 0.000000, 0.000590) 54 Ru ( 0.000000, 0.000000, -0.009533) 55 Ru ( 0.000000, 0.000000, -0.000287) 56 Ru ( 0.000000, 0.000000, 0.000625) 57 Ru ( 0.000000, 0.000000, -0.000047) 58 Ru ( 0.000000, 0.000000, -0.000028) 59 Ru ( 0.000000, 0.000000, 0.000936) 60 Ru ( 0.000000, 0.000000, 0.000348) 61 Ru ( 0.000000, 0.000000, 0.000936) 62 Ru ( 0.000000, 0.000000, -0.000146) 63 Ru ( 0.000000, 0.000000, 0.000589) 64 Ru ( 0.000000, 0.000000, -0.000075) 65 Ru ( 0.000000, 0.000000, -0.000032) 66 Ru ( 0.000000, 0.000000, -0.001090) 67 Ru ( 0.000000, 0.000000, 0.000389) 68 Ru ( 0.000000, 0.000000, -0.000122) 69 O ( 0.000000, 0.000000, 0.000056) 70 O ( 0.000000, 0.000000, 0.000543) 71 O ( 0.000000, 0.000000, 0.000372) 72 O ( 0.000000, 0.000000, -0.000179) 73 Ni ( 0.000000, 0.000000, 0.004183) 74 Ni ( 0.000000, 0.000000, 0.004562) 75 O ( 0.000000, 0.000000, 0.000006) 76 H ( 0.000000, 0.000000, 0.000001) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +395.205106 Potential: -559.524378 External: +0.000000 XC: -396.522104 Entropy (-ST): -0.427672 Local: +25.352154 -------------------------- Free energy: -535.916894 Extrapolated: -535.703058 Dipole-layer corrected work functions: 5.702829, 5.842097 eV Spin contamination: 0.019297 electrons Fermi level: -5.77246 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.84500 0.27004 -5.84485 0.26988 0 347 -5.82969 0.25284 -5.82977 0.25293 0 348 -5.82282 0.24415 -5.82289 0.24425 0 349 -5.71962 0.08597 -5.71902 0.08520 1 346 -5.85988 0.28391 -5.86029 0.28426 1 347 -5.83789 0.26242 -5.83799 0.26253 1 348 -5.76105 0.14773 -5.76112 0.14784 1 349 -5.73005 0.09994 -5.73021 0.10015 No gap Forces in eV/Ang: 0 O -0.00237 0.04168 -0.34490 1 O 0.00165 -0.00499 0.46511 2 O -0.45667 -0.00020 -0.67310 3 O 0.45471 0.00043 -0.67129 4 O -0.01100 0.03277 -0.02061 5 O -0.02690 0.08843 0.33746 6 O 0.00836 0.00127 -0.02548 7 O -0.00747 -0.00234 -0.04065 8 O 0.01327 0.00222 0.11608 9 O 0.01381 0.03753 0.14226 10 O 0.10898 0.00952 -0.01036 11 O -0.35817 -0.01289 -0.04942 12 O -0.00680 -0.13147 0.13181 13 O -0.28385 0.11371 -0.02055 14 O 0.00014 -0.04178 -0.34505 15 O -0.00098 0.00022 0.45791 16 O -0.46474 -0.00180 -0.68134 17 O 0.46561 -0.00411 -0.67991 18 O -0.01154 0.04889 0.02628 19 O -0.02700 -0.07658 0.30111 20 O -0.02526 -0.01866 -0.03466 21 O 0.02085 -0.00925 -0.05174 22 O -0.01265 0.00623 0.13166 23 O 0.04164 -0.16889 0.06496 24 O 0.07574 -0.02266 -0.03478 25 O -0.03876 0.13719 0.03203 26 O 0.02017 -0.08818 -0.06875 27 O 0.19973 0.02504 -0.04552 28 O 0.08647 -0.16641 -0.02996 29 O -0.00480 0.00155 -0.33042 30 O 0.00615 -0.00017 0.49473 31 O -0.46319 0.00221 -0.68168 32 O 0.46549 0.00373 -0.68023 33 O 0.03856 -0.05261 -0.01409 34 O -0.00708 -0.01070 0.56996 35 O -0.02189 0.01553 -0.04622 36 O 0.01539 0.01018 -0.06297 37 O -0.00920 0.03660 0.30025 38 O 0.09519 0.17807 -0.04090 39 O 0.15711 0.04909 0.02574 40 O -0.02222 -0.05807 0.06999 41 O -0.00771 0.17463 -0.32962 42 O -0.29398 -0.32121 -0.02839 43 O 0.41460 -0.14938 -0.14436 44 O 0.00003 0.00644 1.36990 45 O -0.00031 -0.00767 1.36169 46 O 0.00257 0.00223 1.37843 47 Ru 0.00112 0.01429 1.71626 48 Ru 0.00155 0.00746 -2.30074 49 Ru 0.00043 -0.09370 0.34880 50 Ru 0.01716 -0.00530 -0.37809 51 Ru 0.03358 -0.17132 -0.07885 52 Ru 0.11963 0.14194 0.06503 53 Ru 0.08342 0.42024 0.34212 54 Ru -0.28810 0.39517 -0.21956 55 Ru 0.00162 -0.01447 1.71813 56 Ru -0.00516 0.01302 -2.27840 57 Ru 0.00583 0.07503 0.36143 58 Ru 0.00924 0.07994 -0.35883 59 Ru 0.10770 0.11084 0.04596 60 Ru -0.04374 -0.11447 -0.11757 61 Ru -0.08212 -0.28051 -0.14572 62 Ru -0.00199 0.00045 1.73325 63 Ru -0.00950 -0.01840 -2.28670 64 Ru -0.02694 0.01653 0.38047 65 Ru 0.01174 -0.07753 -0.35136 66 Ru -0.19497 -0.03077 -0.23854 67 Ru -0.08694 -0.12629 -0.13147 68 Ru -0.25495 0.25239 0.23603 69 O -0.72162 0.00525 0.71827 70 O -0.03364 -0.05776 0.04130 71 O -0.00636 0.00809 -0.30828 72 O 0.49467 0.06837 0.00968 73 Ni -0.07835 -0.07271 0.07598 74 Ni 0.01707 -0.21150 -0.06618 75 O 0.87929 -0.03261 -0.13525 76 H -0.16179 0.05067 -0.55452 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.193600 -0.002123 20.172141 ( 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 0.015667 0.033927 23.351501 ( 0.0000, 0.0000, 0.0000) 9 O 3.178250 0.013395 22.691170 ( 0.0000, 0.0000, 0.0000) 10 O 1.231768 1.553603 21.407510 ( 0.0000, 0.0000, 0.0000) 11 O 5.152950 1.555599 21.420300 ( 0.0000, 0.0000, 0.0000) 12 O 0.002825 0.080890 25.806481 ( 0.0000, 0.0000, 0.0000) 13 O 4.434777 1.545321 24.660278 ( 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 3.192437 3.104948 20.171649 ( 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 0.015321 3.070782 23.353581 ( 0.0000, 0.0000, 0.0000) 23 O 3.175931 3.096851 22.696340 ( 0.0000, 0.0000, 0.0000) 24 O 1.241710 4.652861 21.413015 ( 0.0000, 0.0000, 0.0000) 25 O 5.141210 4.644302 21.415644 ( 0.0000, 0.0000, 0.0000) 26 O 0.012183 3.030525 25.804753 ( 0.0000, 0.0000, 0.0000) 27 O 4.424842 4.628756 24.564656 ( 0.0000, 0.0000, 0.0000) 28 O 1.974666 4.682489 24.634451 ( 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 3.190480 6.221280 20.173187 ( 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 0.004750 6.216342 23.312273 ( 0.0000, 0.0000, 0.0000) 38 O 3.179644 6.209133 22.678959 ( 0.0000, 0.0000, 0.0000) 39 O 1.239823 7.779731 21.409468 ( 0.0000, 0.0000, 0.0000) 40 O 5.141298 7.786574 21.412458 ( 0.0000, 0.0000, 0.0000) 41 O -0.053742 6.199427 25.715255 ( 0.0000, 0.0000, 0.0000) 42 O 4.440443 7.812511 24.558995 ( 0.0000, 0.0000, 0.0000) 43 O 1.958571 7.767655 24.669117 ( 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 -0.006410 -0.001713 21.436364 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.181125 1.551972 21.448413 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206220 -0.040348 24.883777 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.016351 1.549762 24.716742 ( 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 -0.007652 3.109783 21.433689 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191363 4.653656 21.440041 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.215446 3.141952 24.868838 ( 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 -0.000430 6.216273 21.453335 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194058 7.783791 21.441866 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193215 6.218281 24.676803 ( 0.0000, 0.0000, 0.0000) 69 O 3.430959 6.185976 26.562248 ( 0.0000, 0.0000, 0.0000) 70 O 3.232265 3.087033 26.561323 ( 0.0000, 0.0000, 0.0000) 71 O 3.236816 0.023902 26.572746 ( 0.0000, 0.0000, 0.0000) 72 O 1.978242 1.543171 24.675886 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.002246 7.758019 24.577315 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.002617 4.680042 24.574835 ( 0.0000, 0.0000, 1.1000) 75 O 2.281681 6.220744 27.429503 ( 0.0000, 0.0000, 0.0000) 76 H 2.725678 6.143225 28.303908 ( 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 01:53:15 -2.44 +inf -536.086454 4 1 -0.0037 iter: 2 01:54:16 -3.08 -2.34 -536.565155 4 1 -0.0019 iter: 3 01:55:17 -3.22 -2.14 -535.967122 3 1 -0.0005 iter: 4 01:56:18 -3.78 -2.43 -535.818311 3 1 -0.0040 iter: 5 01:57:19 -4.48 -2.83 -535.789544 3 1 -0.0030 iter: 6 01:58:21 -4.18 -3.05 -535.768883 3 1 -0.0016 iter: 7 01:59:22 -4.76 -3.04 -535.767440 3 1 -0.0012 iter: 8 02:00:22 -4.63 -3.17 -535.769306 3 1 -0.0037 iter: 9 02:01:23 -4.92 -3.07 -535.769859 2 1 -0.0053 iter: 10 02:02:24 -5.29 -3.02 -535.761993 2 1 -0.0053 iter: 11 02:03:25 -5.00 -3.30 -535.759506 3 1 -0.0060 iter: 12 02:04:26 -5.13 -3.45 -535.758973 2 1 -0.0126 iter: 13 02:05:27 -5.20 -3.46 -535.760377 3 1 -0.0137 iter: 14 02:06:28 -5.53 -3.28 -535.757865 3 1 -0.0156 iter: 15 02:07:29 -4.99 -3.52 -535.757470 3 1 -0.0133 iter: 16 02:08:30 -4.94 -3.57 -535.757438 3 1 -0.0137 iter: 17 02:09:31 -5.30 -3.55 -535.757502 2 1 -0.0153 iter: 18 02:10:32 -5.16 -3.53 -535.757375 3 1 -0.0176 iter: 19 02:11:33 -5.53 -3.67 -535.756906 2 1 -0.0146 iter: 20 02:12:34 -5.80 -3.90 -535.756863 2 1 -0.0171 iter: 21 02:13:35 -6.04 -4.00 -535.756696 2 1 -0.0064 Converged after 21 iterations. Dipole moment: (-58.575206, -57.151736, -0.031007) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.005710) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000071) 1 O ( 0.000000, 0.000000, -0.000034) 2 O ( 0.000000, 0.000000, -0.000117) 3 O ( 0.000000, 0.000000, -0.000117) 4 O ( 0.000000, 0.000000, 0.000016) 5 O ( 0.000000, 0.000000, 0.000046) 6 O ( 0.000000, 0.000000, -0.000006) 7 O ( 0.000000, 0.000000, -0.000005) 8 O ( 0.000000, 0.000000, -0.000067) 9 O ( 0.000000, 0.000000, -0.000053) 10 O ( 0.000000, 0.000000, -0.000014) 11 O ( 0.000000, 0.000000, -0.000017) 12 O ( 0.000000, 0.000000, -0.000012) 13 O ( 0.000000, 0.000000, 0.000003) 14 O ( 0.000000, 0.000000, -0.000069) 15 O ( 0.000000, 0.000000, -0.000031) 16 O ( 0.000000, 0.000000, -0.000127) 17 O ( 0.000000, 0.000000, -0.000127) 18 O ( 0.000000, 0.000000, 0.000011) 19 O ( 0.000000, 0.000000, 0.000050) 20 O ( 0.000000, 0.000000, -0.000001) 21 O ( 0.000000, 0.000000, -0.000003) 22 O ( 0.000000, 0.000000, -0.000130) 23 O ( 0.000000, 0.000000, -0.000077) 24 O ( 0.000000, 0.000000, -0.000003) 25 O ( 0.000000, 0.000000, -0.000012) 26 O ( 0.000000, 0.000000, -0.000244) 27 O ( 0.000000, 0.000000, 0.000023) 28 O ( 0.000000, 0.000000, 0.000078) 29 O ( 0.000000, 0.000000, -0.000084) 30 O ( 0.000000, 0.000000, -0.000020) 31 O ( 0.000000, 0.000000, -0.000125) 32 O ( 0.000000, 0.000000, -0.000126) 33 O ( 0.000000, 0.000000, -0.000004) 34 O ( 0.000000, 0.000000, 0.000054) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000002) 37 O ( 0.000000, 0.000000, -0.000009) 38 O ( 0.000000, 0.000000, -0.000030) 39 O ( 0.000000, 0.000000, -0.000006) 40 O ( 0.000000, 0.000000, -0.000015) 41 O ( 0.000000, 0.000000, 0.000219) 42 O ( 0.000000, 0.000000, 0.000027) 43 O ( 0.000000, 0.000000, 0.000087) 44 O ( 0.000000, 0.000000, 0.000054) 45 O ( 0.000000, 0.000000, 0.000049) 46 O ( 0.000000, 0.000000, -0.000120) 47 Ru ( 0.000000, 0.000000, -0.001535) 48 Ru ( 0.000000, 0.000000, 0.001052) 49 Ru ( 0.000000, 0.000000, -0.000061) 50 Ru ( 0.000000, 0.000000, 0.000286) 51 Ru ( 0.000000, 0.000000, -0.000683) 52 Ru ( 0.000000, 0.000000, -0.000219) 53 Ru ( 0.000000, 0.000000, -0.000359) 54 Ru ( 0.000000, 0.000000, -0.000889) 55 Ru ( 0.000000, 0.000000, -0.001570) 56 Ru ( 0.000000, 0.000000, -0.000583) 57 Ru ( 0.000000, 0.000000, -0.000060) 58 Ru ( 0.000000, 0.000000, 0.000256) 59 Ru ( 0.000000, 0.000000, -0.000660) 60 Ru ( 0.000000, 0.000000, 0.000003) 61 Ru ( 0.000000, 0.000000, 0.000168) 62 Ru ( 0.000000, 0.000000, -0.001836) 63 Ru ( 0.000000, 0.000000, -0.000524) 64 Ru ( 0.000000, 0.000000, -0.000099) 65 Ru ( 0.000000, 0.000000, 0.000290) 66 Ru ( 0.000000, 0.000000, -0.001115) 67 Ru ( 0.000000, 0.000000, 0.000054) 68 Ru ( 0.000000, 0.000000, -0.000746) 69 O ( 0.000000, 0.000000, -0.000357) 70 O ( 0.000000, 0.000000, 0.000138) 71 O ( 0.000000, 0.000000, -0.000150) 72 O ( 0.000000, 0.000000, 0.000019) 73 Ni ( 0.000000, 0.000000, 0.002818) 74 Ni ( 0.000000, 0.000000, 0.003008) 75 O ( 0.000000, 0.000000, -0.000125) 76 H ( 0.000000, 0.000000, 0.000001) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +395.882305 Potential: -559.950203 External: +0.000000 XC: -396.851896 Entropy (-ST): -0.425863 Local: +25.376029 -------------------------- Free energy: -535.969627 Extrapolated: -535.756696 Dipole-layer corrected work functions: 5.705857, 5.799929 eV Spin contamination: 0.010974 electrons Fermi level: -5.75289 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.82617 0.27079 -5.82628 0.27090 0 347 -5.80981 0.25245 -5.81002 0.25271 0 348 -5.80522 0.24670 -5.80493 0.24633 0 349 -5.70106 0.08726 -5.70108 0.08730 1 346 -5.84157 0.28497 -5.84171 0.28508 1 347 -5.81757 0.26159 -5.81807 0.26214 1 348 -5.74092 0.14681 -5.74165 0.14801 1 349 -5.71053 0.10001 -5.71082 0.10041 No gap Forces in eV/Ang: 0 O -0.00269 0.04254 -0.35138 1 O 0.00183 -0.00503 0.47312 2 O -0.45421 0.00007 -0.68766 3 O 0.45302 0.00070 -0.68574 4 O -0.00976 0.02052 -0.03906 5 O -0.02891 0.08310 0.35160 6 O 0.01627 0.00138 -0.02734 7 O -0.01630 -0.00151 -0.04259 8 O 0.00535 0.00837 0.10727 9 O 0.01474 0.02875 0.12537 10 O 0.08324 0.00887 -0.01524 11 O -0.25492 -0.01611 -0.04892 12 O 0.00217 -0.08849 0.03468 13 O -0.18664 0.08647 -0.01646 14 O -0.00069 -0.04302 -0.35155 15 O -0.00056 0.00022 0.47075 16 O -0.46236 -0.00196 -0.69562 17 O 0.46305 -0.00400 -0.69418 18 O -0.00978 0.05372 -0.00952 19 O -0.02772 -0.07294 0.32841 20 O -0.01503 -0.01860 -0.03662 21 O 0.01118 -0.01036 -0.05359 22 O -0.00997 0.01715 0.09049 23 O 0.04045 -0.13644 0.09303 24 O 0.05847 -0.02321 -0.01695 25 O -0.03483 0.11856 0.03028 26 O 0.02275 -0.02209 -0.02324 27 O 0.13010 0.01599 -0.01283 28 O 0.04604 -0.15178 -0.02620 29 O -0.00447 0.00101 -0.33878 30 O 0.00541 0.00138 0.50556 31 O -0.46134 0.00206 -0.69578 32 O 0.46329 0.00344 -0.69435 33 O 0.02830 -0.05445 -0.03824 34 O -0.00703 -0.00961 0.58537 35 O -0.01324 0.01583 -0.04687 36 O 0.00773 0.01094 -0.06370 37 O 0.01316 0.03198 0.18094 38 O 0.07068 0.14206 0.00475 39 O 0.10916 0.03770 0.02453 40 O -0.02078 -0.06158 0.05492 41 O 0.00474 0.13345 -0.23954 42 O -0.25545 -0.23339 0.01239 43 O 0.32461 -0.06742 -0.10534 44 O 0.00033 0.00668 1.35503 45 O -0.00020 -0.00749 1.34741 46 O 0.00274 0.00181 1.36224 47 Ru 0.00123 0.01383 1.70835 48 Ru 0.00044 0.00551 -2.31595 49 Ru -0.00002 -0.08832 0.34720 50 Ru 0.01749 -0.00524 -0.37060 51 Ru 0.01753 -0.06689 -0.03209 52 Ru 0.06283 0.03855 0.05204 53 Ru 0.07589 0.19948 -0.07694 54 Ru -0.15333 0.09490 -0.17012 55 Ru 0.00156 -0.01400 1.70847 56 Ru -0.00491 0.01448 -2.29410 57 Ru 0.00488 0.07383 0.35415 58 Ru 0.00932 0.07554 -0.35999 59 Ru 0.04925 0.03138 0.03574 60 Ru -0.02305 -0.05348 -0.03272 61 Ru -0.01429 -0.07104 -0.05548 62 Ru -0.00191 0.00027 1.72539 63 Ru -0.00911 -0.01882 -2.29929 64 Ru -0.02489 0.01269 0.36776 65 Ru 0.01211 -0.07271 -0.35383 66 Ru -0.11492 -0.00514 -0.08283 67 Ru -0.04733 -0.02937 -0.05852 68 Ru -0.10018 0.04624 0.12892 69 O -0.44862 -0.01641 0.51816 70 O -0.02696 -0.02877 -0.01730 71 O -0.00480 0.00970 0.05537 72 O 0.34204 0.08110 -0.01946 73 Ni -0.05543 -0.03329 0.03125 74 Ni 0.01680 -0.13172 -0.05234 75 O 0.38316 0.00998 -0.36759 76 H 0.08041 0.00589 -0.09645 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.193246 -0.001326 20.170853 ( 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 0.015900 0.034190 23.355364 ( 0.0000, 0.0000, 0.0000) 9 O 3.178769 0.014465 22.695720 ( 0.0000, 0.0000, 0.0000) 10 O 1.234869 1.553922 21.406995 ( 0.0000, 0.0000, 0.0000) 11 O 5.143321 1.555043 21.418558 ( 0.0000, 0.0000, 0.0000) 12 O 0.002853 0.077509 25.808245 ( 0.0000, 0.0000, 0.0000) 13 O 4.427608 1.548545 24.659671 ( 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 3.192080 3.106832 20.171507 ( 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 0.014952 3.071332 23.357024 ( 0.0000, 0.0000, 0.0000) 23 O 3.177376 3.091822 22.699494 ( 0.0000, 0.0000, 0.0000) 24 O 1.243883 4.652039 21.412315 ( 0.0000, 0.0000, 0.0000) 25 O 5.139950 4.648619 21.416731 ( 0.0000, 0.0000, 0.0000) 26 O 0.012978 3.029378 25.803677 ( 0.0000, 0.0000, 0.0000) 27 O 4.429850 4.629374 24.564021 ( 0.0000, 0.0000, 0.0000) 28 O 1.976524 4.677012 24.633499 ( 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 3.191542 6.219354 20.171959 ( 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 0.005095 6.217504 23.319359 ( 0.0000, 0.0000, 0.0000) 38 O 3.182292 6.214382 22.678878 ( 0.0000, 0.0000, 0.0000) 39 O 1.243967 7.781134 21.410347 ( 0.0000, 0.0000, 0.0000) 40 O 5.140552 7.784404 21.414493 ( 0.0000, 0.0000, 0.0000) 41 O -0.053642 6.204398 25.706245 ( 0.0000, 0.0000, 0.0000) 42 O 4.431149 7.803732 24.559212 ( 0.0000, 0.0000, 0.0000) 43 O 1.970606 7.764809 24.665158 ( 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 -0.005699 -0.004662 21.434967 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183670 1.553909 21.450335 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208959 -0.032047 24.883335 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.010161 1.554780 24.710422 ( 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 -0.005581 3.111334 21.435015 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190430 4.651421 21.438413 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214567 3.138280 24.866372 ( 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 -0.004955 6.215950 21.449537 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192158 7.782216 21.439385 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.188806 6.221053 24.681974 ( 0.0000, 0.0000, 0.0000) 69 O 3.413513 6.185511 26.581768 ( 0.0000, 0.0000, 0.0000) 70 O 3.231270 3.085852 26.561028 ( 0.0000, 0.0000, 0.0000) 71 O 3.236636 0.024237 26.572725 ( 0.0000, 0.0000, 0.0000) 72 O 1.991239 1.545985 24.675354 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.000150 7.756619 24.578671 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.002018 4.674921 24.572898 ( 0.0000, 0.0000, 1.1000) 75 O 2.298021 6.220866 27.417704 ( 0.0000, 0.0000, 0.0000) 76 H 2.727211 6.143680 28.297971 ( 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 02:15:56 -2.13 +inf -537.691296 3 1 -0.0015 iter: 2 02:16:57 -1.96 -1.98 -564.206331 4 1 -0.0020 iter: 3 02:17:58 -2.01 -1.40 -538.940454 4 1 +0.0027 iter: 4 02:18:59 -2.93 -1.88 -536.035329 4 1 -0.0020 iter: 5 02:20:00 -3.65 -2.56 -535.934794 3 1 -0.0021 iter: 6 02:21:01 -3.60 -2.63 -535.869326 3 1 -0.0023 iter: 7 02:22:03 -3.89 -2.66 -535.862817 4 1 -0.0025 iter: 8 02:23:04 -3.91 -2.76 -535.809959 3 1 -0.0028 iter: 9 02:24:05 -3.99 -2.96 -535.798722 3 1 -0.0026 iter: 10 02:25:06 -4.50 -3.07 -535.795567 2 1 -0.0028 iter: 11 02:26:06 -4.80 -3.10 -535.793796 2 1 -0.0026 iter: 12 02:27:07 -4.89 -3.14 -535.789977 3 1 -0.0026 iter: 13 02:28:07 -4.83 -3.26 -535.788923 2 1 -0.0025 iter: 14 02:29:09 -4.62 -3.23 -535.786467 3 1 -0.0024 iter: 15 02:30:10 -4.86 -3.34 -535.786397 2 1 -0.0024 iter: 16 02:31:12 -4.70 -3.31 -535.784292 3 1 -0.0024 iter: 17 02:32:13 -4.49 -3.47 -535.783496 2 1 -0.0024 iter: 18 02:33:13 -4.79 -3.64 -535.783614 2 1 -0.0024 iter: 19 02:34:14 -5.08 -3.51 -535.783445 2 1 -0.0023 iter: 20 02:35:15 -5.64 -3.61 -535.782979 2 1 -0.0022 iter: 21 02:36:16 -5.70 -3.77 -535.783073 2 1 -0.0025 iter: 22 02:37:17 -5.68 -3.72 -535.782882 2 1 -0.0023 iter: 23 02:38:18 -6.05 -3.85 -535.783101 2 1 -0.0026 iter: 24 02:39:19 -6.06 -3.73 -535.782842 2 1 -0.0024 iter: 25 02:40:20 -6.12 -3.92 -535.782847 2 1 -0.0030 iter: 26 02:41:21 -6.17 -3.95 -535.782824 2 1 -0.0026 iter: 27 02:42:22 -6.16 -3.90 -535.782830 2 1 -0.0031 iter: 28 02:43:22 -6.46 -4.00 -535.782776 2 1 -0.0026 Converged after 28 iterations. Dipole moment: (-58.282404, -57.478433, -0.008916) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.002630) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000030) 1 O ( 0.000000, 0.000000, -0.000011) 2 O ( 0.000000, 0.000000, -0.000067) 3 O ( 0.000000, 0.000000, -0.000066) 4 O ( 0.000000, 0.000000, 0.000008) 5 O ( 0.000000, 0.000000, 0.000019) 6 O ( 0.000000, 0.000000, -0.000003) 7 O ( 0.000000, 0.000000, -0.000003) 8 O ( 0.000000, 0.000000, -0.000005) 9 O ( 0.000000, 0.000000, -0.000013) 10 O ( 0.000000, 0.000000, 0.000001) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000123) 13 O ( 0.000000, 0.000000, -0.000020) 14 O ( 0.000000, 0.000000, -0.000029) 15 O ( 0.000000, 0.000000, -0.000010) 16 O ( 0.000000, 0.000000, -0.000063) 17 O ( 0.000000, 0.000000, -0.000064) 18 O ( 0.000000, 0.000000, 0.000007) 19 O ( 0.000000, 0.000000, 0.000020) 20 O ( 0.000000, 0.000000, -0.000001) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, -0.000013) 23 O ( 0.000000, 0.000000, -0.000017) 24 O ( 0.000000, 0.000000, -0.000005) 25 O ( 0.000000, 0.000000, -0.000006) 26 O ( 0.000000, 0.000000, -0.000182) 27 O ( 0.000000, 0.000000, 0.000002) 28 O ( 0.000000, 0.000000, 0.000008) 29 O ( 0.000000, 0.000000, -0.000032) 30 O ( 0.000000, 0.000000, 0.000001) 31 O ( 0.000000, 0.000000, -0.000064) 32 O ( 0.000000, 0.000000, -0.000064) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000024) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, -0.000001) 37 O ( 0.000000, 0.000000, -0.000032) 38 O ( 0.000000, 0.000000, -0.000005) 39 O ( 0.000000, 0.000000, -0.000005) 40 O ( 0.000000, 0.000000, -0.000006) 41 O ( 0.000000, 0.000000, -0.000014) 42 O ( 0.000000, 0.000000, 0.000003) 43 O ( 0.000000, 0.000000, 0.000010) 44 O ( 0.000000, 0.000000, 0.000080) 45 O ( 0.000000, 0.000000, 0.000077) 46 O ( 0.000000, 0.000000, -0.000052) 47 Ru ( 0.000000, 0.000000, -0.000868) 48 Ru ( 0.000000, 0.000000, 0.000841) 49 Ru ( 0.000000, 0.000000, -0.000075) 50 Ru ( 0.000000, 0.000000, 0.000105) 51 Ru ( 0.000000, 0.000000, -0.000077) 52 Ru ( 0.000000, 0.000000, 0.000006) 53 Ru ( 0.000000, 0.000000, 0.000118) 54 Ru ( 0.000000, 0.000000, -0.001160) 55 Ru ( 0.000000, 0.000000, -0.000861) 56 Ru ( 0.000000, 0.000000, -0.000202) 57 Ru ( 0.000000, 0.000000, -0.000072) 58 Ru ( 0.000000, 0.000000, 0.000120) 59 Ru ( 0.000000, 0.000000, -0.000103) 60 Ru ( 0.000000, 0.000000, 0.000083) 61 Ru ( 0.000000, 0.000000, 0.000177) 62 Ru ( 0.000000, 0.000000, -0.000759) 63 Ru ( 0.000000, 0.000000, -0.000169) 64 Ru ( 0.000000, 0.000000, -0.000049) 65 Ru ( 0.000000, 0.000000, 0.000109) 66 Ru ( 0.000000, 0.000000, -0.000486) 67 Ru ( 0.000000, 0.000000, 0.000104) 68 Ru ( 0.000000, 0.000000, -0.000165) 69 O ( 0.000000, 0.000000, -0.000024) 70 O ( 0.000000, 0.000000, 0.000110) 71 O ( 0.000000, 0.000000, 0.000070) 72 O ( 0.000000, 0.000000, -0.000015) 73 Ni ( 0.000000, 0.000000, 0.000845) 74 Ni ( 0.000000, 0.000000, 0.000923) 75 O ( 0.000000, 0.000000, -0.000012) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +395.798992 Potential: -559.498524 External: +0.000000 XC: -397.224689 Entropy (-ST): -0.423260 Local: +25.353074 -------------------------- Free energy: -535.994406 Extrapolated: -535.782776 Dipole-layer corrected work functions: 5.706557, 5.733607 eV Spin contamination: 0.004574 electrons Fermi level: -5.72008 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.79514 0.27258 -5.79513 0.27257 0 347 -5.77701 0.25247 -5.77705 0.25252 0 348 -5.77380 0.24847 -5.77383 0.24851 0 349 -5.67033 0.08998 -5.67031 0.08995 1 346 -5.81095 0.28675 -5.81109 0.28686 1 347 -5.78476 0.26158 -5.78488 0.26172 1 348 -5.70793 0.14651 -5.70828 0.14708 1 349 -5.67822 0.10071 -5.67831 0.10084 No gap Forces in eV/Ang: 0 O -0.00312 0.04264 -0.35141 1 O 0.00221 -0.00474 0.46881 2 O -0.45566 0.00032 -0.68879 3 O 0.45587 0.00085 -0.68668 4 O -0.00334 0.00939 -0.00362 5 O -0.02995 0.07291 0.34133 6 O 0.01353 0.00165 -0.02775 7 O -0.01570 -0.00032 -0.04440 8 O -0.02242 0.00397 0.01780 9 O 0.01771 -0.00983 0.04528 10 O -0.00964 -0.01114 0.00326 11 O 0.08312 -0.01405 -0.00874 12 O 0.00688 0.04076 -0.10409 13 O 0.07039 0.05548 -0.00751 14 O -0.00133 -0.04423 -0.35206 15 O -0.00018 0.00167 0.46953 16 O -0.46398 -0.00259 -0.69680 17 O 0.46428 -0.00405 -0.69537 18 O -0.00230 0.01362 -0.03344 19 O -0.02647 -0.06840 0.34668 20 O -0.01340 -0.01801 -0.03913 21 O 0.01105 -0.01189 -0.05565 22 O -0.01755 0.02187 -0.05072 23 O 0.03225 -0.01277 0.05652 24 O -0.02386 0.01731 0.00931 25 O -0.00569 0.00236 0.01066 26 O 0.01994 0.03563 0.02900 27 O -0.06967 0.02238 0.02678 28 O -0.03022 -0.05033 0.00230 29 O -0.00468 0.00030 -0.34128 30 O 0.00430 0.00216 0.50311 31 O -0.46357 0.00229 -0.69641 32 O 0.46500 0.00329 -0.69509 33 O 0.00704 -0.04263 -0.01897 34 O -0.01383 -0.00785 0.55532 35 O -0.01394 0.01584 -0.04498 36 O 0.01033 0.01215 -0.06116 37 O 0.04680 -0.00691 -0.09817 38 O 0.01335 -0.00145 0.04232 39 O -0.04181 -0.02404 0.01890 40 O -0.01636 -0.02114 0.01807 41 O 0.00399 -0.01057 -0.04924 42 O -0.06309 0.02363 0.06573 43 O 0.00051 0.11189 -0.02291 44 O 0.00053 0.00733 1.35162 45 O -0.00063 -0.00763 1.34674 46 O 0.00313 0.00104 1.35789 47 Ru 0.00136 0.01316 1.71173 48 Ru -0.00115 0.00209 -2.32588 49 Ru -0.00085 -0.08039 0.34030 50 Ru 0.01831 -0.00183 -0.37206 51 Ru -0.00739 0.05185 0.02817 52 Ru -0.02681 -0.04972 0.03506 53 Ru 0.06667 -0.03602 -0.09388 54 Ru 0.02441 -0.16376 -0.03359 55 Ru 0.00150 -0.01327 1.71096 56 Ru -0.00422 0.01702 -2.30320 57 Ru 0.00315 0.07257 0.34399 58 Ru 0.00974 0.06540 -0.36097 59 Ru -0.02762 -0.03967 0.01487 60 Ru 0.00699 0.01256 0.05568 61 Ru 0.06778 0.12227 0.04809 62 Ru -0.00187 0.00009 1.72995 63 Ru -0.00877 -0.01913 -2.30516 64 Ru -0.02140 0.00569 0.34744 65 Ru 0.01268 -0.06244 -0.35952 66 Ru -0.00861 0.02730 0.09625 67 Ru 0.01362 0.05294 0.01187 68 Ru 0.08033 -0.14675 0.00634 69 O 0.68424 -0.06772 -0.49849 70 O -0.01135 -0.00691 -0.04833 71 O 0.00817 0.00442 0.11403 72 O -0.19760 0.05924 -0.01997 73 Ni -0.01198 0.02889 -0.03375 74 Ni 0.02902 -0.01814 -0.01745 75 O -0.79256 0.01799 0.43117 76 H 0.03450 0.00287 0.01925 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.193283 -0.001395 20.171056 ( 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 0.015666 0.034177 23.354804 ( 0.0000, 0.0000, 0.0000) 9 O 3.178824 0.014184 22.695266 ( 0.0000, 0.0000, 0.0000) 10 O 1.234214 1.553769 21.407117 ( 0.0000, 0.0000, 0.0000) 11 O 5.145808 1.555026 21.418804 ( 0.0000, 0.0000, 0.0000) 12 O 0.002908 0.078481 25.807025 ( 0.0000, 0.0000, 0.0000) 13 O 4.429535 1.548420 24.659719 ( 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 3.192126 3.106602 20.171244 ( 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 0.014871 3.071418 23.355955 ( 0.0000, 0.0000, 0.0000) 23 O 3.177384 3.092642 22.699398 ( 0.0000, 0.0000, 0.0000) 24 O 1.243279 4.652336 21.412525 ( 0.0000, 0.0000, 0.0000) 25 O 5.140134 4.647844 21.416621 ( 0.0000, 0.0000, 0.0000) 26 O 0.013001 3.029901 25.804127 ( 0.0000, 0.0000, 0.0000) 27 O 4.428329 4.629449 24.564369 ( 0.0000, 0.0000, 0.0000) 28 O 1.975921 4.677593 24.633694 ( 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 3.191405 6.219346 20.172020 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.005432 6.217231 23.317209 ( 0.0000, 0.0000, 0.0000) 38 O 3.181915 6.213401 22.679258 ( 0.0000, 0.0000, 0.0000) 39 O 1.242845 7.780671 21.410346 ( 0.0000, 0.0000, 0.0000) 40 O 5.140550 7.784622 21.414270 ( 0.0000, 0.0000, 0.0000) 41 O -0.053625 6.203389 25.707494 ( 0.0000, 0.0000, 0.0000) 42 O 4.432326 7.805557 24.559736 ( 0.0000, 0.0000, 0.0000) 43 O 1.968388 7.766292 24.665696 ( 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 -0.005894 -0.003666 21.435470 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.182967 1.553117 21.450277 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209021 -0.033909 24.882558 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.011524 1.552426 24.711305 ( 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 -0.006204 3.110701 21.434896 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190664 4.651947 21.439196 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.215313 3.140022 24.867246 ( 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 -0.004186 6.216244 21.451073 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192628 7.782968 21.439952 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.190320 6.219270 24.681063 ( 0.0000, 0.0000, 0.0000) 69 O 3.422557 6.185019 26.573929 ( 0.0000, 0.0000, 0.0000) 70 O 3.231358 3.086014 26.560664 ( 0.0000, 0.0000, 0.0000) 71 O 3.236739 0.024214 26.573749 ( 0.0000, 0.0000, 0.0000) 72 O 1.987156 1.545972 24.675278 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.000436 7.757127 24.578129 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.001882 4.675719 24.573108 ( 0.0000, 0.0000, 1.1000) 75 O 2.288228 6.221003 27.423491 ( 0.0000, 0.0000, 0.0000) 76 H 2.727258 6.143614 28.299292 ( 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 02:45:43 -2.91 +inf -536.445590 4 1 -0.0012 iter: 2 02:46:45 -2.54 -2.17 -547.468413 3 1 -0.0010 iter: 3 02:47:46 -2.73 -1.54 -535.828303 3 1 -0.0014 iter: 4 02:48:48 -3.51 -2.87 -535.809524 3 1 -0.0012 iter: 5 02:49:49 -4.13 -3.09 -535.799849 3 1 -0.0010 iter: 6 02:50:50 -4.06 -3.21 -535.797321 3 1 -0.0014 iter: 7 02:51:51 -4.70 -3.06 -535.791857 3 1 -0.0017 iter: 8 02:52:52 -4.78 -3.24 -535.789989 3 1 -0.0014 iter: 9 02:53:53 -5.14 -3.38 -535.789596 2 1 -0.0014 iter: 10 02:54:54 -5.30 -3.40 -535.788024 2 1 -0.0015 iter: 11 02:55:55 -5.30 -3.69 -535.788003 2 1 -0.0015 iter: 12 02:56:57 -5.36 -3.58 -535.787591 2 1 -0.0015 iter: 13 02:57:57 -5.62 -3.54 -535.786958 2 1 -0.0015 iter: 14 02:58:58 -5.29 -3.81 -535.786593 2 1 -0.0016 iter: 15 02:59:58 -5.35 -3.69 -535.786266 2 1 -0.0017 iter: 16 03:00:59 -5.61 -3.80 -535.785811 2 1 -0.0018 iter: 17 03:02:01 -5.78 -4.02 -535.785679 2 1 -0.0017 iter: 18 03:03:02 -6.58 -4.21 -535.785670 2 1 -0.0015 Converged after 18 iterations. Dipole moment: (-58.350093, -57.456916, -0.022029) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.001730) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000027) 1 O ( 0.000000, 0.000000, -0.000002) 2 O ( 0.000000, 0.000000, -0.000062) 3 O ( 0.000000, 0.000000, -0.000061) 4 O ( 0.000000, 0.000000, 0.000004) 5 O ( 0.000000, 0.000000, 0.000014) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, -0.000007) 9 O ( 0.000000, 0.000000, -0.000015) 10 O ( 0.000000, 0.000000, 0.000001) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000012) 13 O ( 0.000000, 0.000000, -0.000010) 14 O ( 0.000000, 0.000000, -0.000026) 15 O ( 0.000000, 0.000000, -0.000002) 16 O ( 0.000000, 0.000000, -0.000057) 17 O ( 0.000000, 0.000000, -0.000057) 18 O ( 0.000000, 0.000000, 0.000003) 19 O ( 0.000000, 0.000000, 0.000015) 20 O ( 0.000000, 0.000000, -0.000001) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, -0.000011) 23 O ( 0.000000, 0.000000, -0.000016) 24 O ( 0.000000, 0.000000, -0.000003) 25 O ( 0.000000, 0.000000, -0.000002) 26 O ( 0.000000, 0.000000, -0.000038) 27 O ( 0.000000, 0.000000, -0.000006) 28 O ( 0.000000, 0.000000, -0.000008) 29 O ( 0.000000, 0.000000, -0.000024) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000057) 32 O ( 0.000000, 0.000000, -0.000057) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, 0.000016) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, -0.000001) 37 O ( 0.000000, 0.000000, -0.000029) 38 O ( 0.000000, 0.000000, -0.000010) 39 O ( 0.000000, 0.000000, -0.000003) 40 O ( 0.000000, 0.000000, -0.000002) 41 O ( 0.000000, 0.000000, -0.000076) 42 O ( 0.000000, 0.000000, -0.000006) 43 O ( 0.000000, 0.000000, -0.000009) 44 O ( 0.000000, 0.000000, 0.000057) 45 O ( 0.000000, 0.000000, 0.000057) 46 O ( 0.000000, 0.000000, 0.000045) 47 Ru ( 0.000000, 0.000000, -0.000773) 48 Ru ( 0.000000, 0.000000, 0.000259) 49 Ru ( 0.000000, 0.000000, -0.000046) 50 Ru ( 0.000000, 0.000000, 0.000087) 51 Ru ( 0.000000, 0.000000, -0.000049) 52 Ru ( 0.000000, 0.000000, -0.000024) 53 Ru ( 0.000000, 0.000000, 0.000120) 54 Ru ( 0.000000, 0.000000, -0.000337) 55 Ru ( 0.000000, 0.000000, -0.000754) 56 Ru ( 0.000000, 0.000000, 0.000181) 57 Ru ( 0.000000, 0.000000, -0.000049) 58 Ru ( 0.000000, 0.000000, 0.000071) 59 Ru ( 0.000000, 0.000000, -0.000068) 60 Ru ( 0.000000, 0.000000, 0.000036) 61 Ru ( 0.000000, 0.000000, 0.000145) 62 Ru ( 0.000000, 0.000000, -0.000657) 63 Ru ( 0.000000, 0.000000, 0.000184) 64 Ru ( 0.000000, 0.000000, -0.000049) 65 Ru ( 0.000000, 0.000000, 0.000064) 66 Ru ( 0.000000, 0.000000, -0.000226) 67 Ru ( 0.000000, 0.000000, 0.000034) 68 Ru ( 0.000000, 0.000000, -0.000068) 69 O ( 0.000000, 0.000000, 0.000023) 70 O ( 0.000000, 0.000000, 0.000098) 71 O ( 0.000000, 0.000000, 0.000085) 72 O ( 0.000000, 0.000000, -0.000009) 73 Ni ( 0.000000, 0.000000, 0.000294) 74 Ni ( 0.000000, 0.000000, 0.000339) 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: +395.695275 Potential: -559.568444 External: +0.000000 XC: -396.995558 Entropy (-ST): -0.423938 Local: +25.295026 -------------------------- Free energy: -535.997639 Extrapolated: -535.785670 Dipole-layer corrected work functions: 5.707123, 5.773957 eV Spin contamination: 0.002633 electrons Fermi level: -5.74054 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.81499 0.27198 -5.81496 0.27194 0 347 -5.79741 0.25240 -5.79739 0.25237 0 348 -5.79450 0.24878 -5.79450 0.24878 0 349 -5.69033 0.08937 -5.69033 0.08937 1 346 -5.83131 0.28667 -5.83140 0.28674 1 347 -5.80512 0.26148 -5.80511 0.26146 1 348 -5.72831 0.14638 -5.72861 0.14688 1 349 -5.69840 0.10032 -5.69844 0.10038 No gap Forces in eV/Ang: 0 O -0.00291 0.04166 -0.35014 1 O 0.00219 -0.00509 0.47134 2 O -0.45581 0.00018 -0.68819 3 O 0.45583 0.00071 -0.68629 4 O -0.00610 0.01387 -0.01569 5 O -0.02889 0.07484 0.34552 6 O 0.01413 0.00121 -0.02670 7 O -0.01539 -0.00108 -0.04440 8 O -0.01902 -0.00029 0.02681 9 O 0.01437 0.00664 0.07795 10 O 0.01784 -0.00505 -0.00311 11 O -0.01238 -0.01449 -0.01589 12 O -0.00399 -0.00750 -0.06217 13 O -0.01087 0.06712 -0.01183 14 O -0.00113 -0.04283 -0.34994 15 O -0.00025 0.00180 0.47168 16 O -0.46420 -0.00249 -0.69587 17 O 0.46456 -0.00408 -0.69431 18 O -0.00468 0.02145 -0.02217 19 O -0.02555 -0.07060 0.34024 20 O -0.01456 -0.01841 -0.04081 21 O 0.01158 -0.01180 -0.05691 22 O -0.02040 0.02639 0.00171 23 O 0.03202 -0.05257 0.06692 24 O -0.00221 -0.00141 -0.00173 25 O -0.01253 0.03270 0.01245 26 O 0.01296 0.01176 -0.02816 27 O 0.00846 0.01621 -0.00543 28 O -0.01322 -0.07299 -0.00610 29 O -0.00440 0.00044 -0.34046 30 O 0.00430 0.00155 0.50529 31 O -0.46354 0.00234 -0.69569 32 O 0.46507 0.00344 -0.69425 33 O 0.01229 -0.04152 -0.01940 34 O -0.01311 -0.00867 0.56605 35 O -0.01512 0.01607 -0.04593 36 O 0.01063 0.01216 -0.06134 37 O 0.02294 0.00789 0.01354 38 O 0.03307 0.04579 0.01829 39 O 0.00273 0.00142 0.02091 40 O -0.01759 -0.03054 0.02776 41 O -0.00340 0.05266 -0.12653 42 O -0.10550 -0.06109 0.03935 43 O 0.10582 0.03931 -0.04106 44 O 0.00041 0.00724 1.34852 45 O -0.00052 -0.00768 1.34358 46 O 0.00297 0.00122 1.35599 47 Ru 0.00133 0.01322 1.70737 48 Ru -0.00073 0.00284 -2.32692 49 Ru -0.00102 -0.08211 0.34819 50 Ru 0.01782 -0.00065 -0.37024 51 Ru 0.00920 -0.01626 -0.00965 52 Ru 0.02377 0.00140 0.04543 53 Ru 0.03388 0.06570 -0.01032 54 Ru -0.04659 0.01169 -0.08177 55 Ru 0.00149 -0.01333 1.70712 56 Ru -0.00416 0.01633 -2.30387 57 Ru 0.00323 0.07456 0.34888 58 Ru 0.01042 0.06522 -0.35574 59 Ru 0.01487 0.01326 -0.00445 60 Ru -0.00497 -0.00637 -0.01098 61 Ru 0.00330 -0.01977 -0.00108 62 Ru -0.00185 0.00013 1.72579 63 Ru -0.00879 -0.01876 -2.30680 64 Ru -0.02156 0.00614 0.35729 65 Ru 0.01317 -0.06345 -0.35507 66 Ru -0.06450 0.00807 -0.00737 67 Ru -0.01820 -0.01014 0.00044 68 Ru -0.05682 0.03164 -0.00893 69 O 0.05895 -0.01911 0.04312 70 O -0.01913 -0.02028 -0.01306 71 O 0.00197 0.00618 0.04324 72 O -0.01703 0.07035 -0.03169 73 Ni -0.02324 -0.02457 -0.01385 74 Ni 0.01736 -0.04382 -0.03130 75 O -0.13420 0.01760 -0.01558 76 H 0.05056 0.00444 -0.01204 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.193168 -0.001125 20.170761 ( 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 0.015365 0.034192 23.355448 ( 0.0000, 0.0000, 0.0000) 9 O 3.179095 0.014324 22.696742 ( 0.0000, 0.0000, 0.0000) 10 O 1.234638 1.553692 21.407053 ( 0.0000, 0.0000, 0.0000) 11 O 5.145204 1.554759 21.418459 ( 0.0000, 0.0000, 0.0000) 12 O 0.002862 0.078245 25.806070 ( 0.0000, 0.0000, 0.0000) 13 O 4.429069 1.549693 24.659498 ( 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 3.192033 3.107042 20.170869 ( 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 0.014520 3.071866 23.356091 ( 0.0000, 0.0000, 0.0000) 23 O 3.177992 3.091561 22.700637 ( 0.0000, 0.0000, 0.0000) 24 O 1.243330 4.652306 21.412471 ( 0.0000, 0.0000, 0.0000) 25 O 5.139869 4.648571 21.416884 ( 0.0000, 0.0000, 0.0000) 26 O 0.013272 3.030043 25.803701 ( 0.0000, 0.0000, 0.0000) 27 O 4.428625 4.629768 24.564294 ( 0.0000, 0.0000, 0.0000) 28 O 1.975796 4.676126 24.633556 ( 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 3.191662 6.218555 20.171646 ( 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 0.005866 6.217398 23.317662 ( 0.0000, 0.0000, 0.0000) 38 O 3.182579 6.214369 22.679579 ( 0.0000, 0.0000, 0.0000) 39 O 1.243057 7.780726 21.410735 ( 0.0000, 0.0000, 0.0000) 40 O 5.140222 7.784021 21.414829 ( 0.0000, 0.0000, 0.0000) 41 O -0.053666 6.204423 25.705024 ( 0.0000, 0.0000, 0.0000) 42 O 4.430138 7.804189 24.560426 ( 0.0000, 0.0000, 0.0000) 43 O 1.970632 7.766883 24.664816 ( 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 -0.005730 -0.004013 21.435287 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183425 1.553198 21.451116 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209804 -0.032456 24.882416 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.010486 1.552696 24.709681 ( 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 -0.005900 3.110938 21.434945 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190543 4.651722 21.439018 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.215416 3.139675 24.867143 ( 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 -0.005425 6.216385 21.450871 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192268 7.782793 21.439803 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.189344 6.219681 24.681300 ( 0.0000, 0.0000, 0.0000) 69 O 3.423704 6.184589 26.574709 ( 0.0000, 0.0000, 0.0000) 70 O 3.231001 3.085627 26.560390 ( 0.0000, 0.0000, 0.0000) 71 O 3.236773 0.024329 26.574408 ( 0.0000, 0.0000, 0.0000) 72 O 1.987316 1.547254 24.674769 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.000052 7.756736 24.577962 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.001539 4.674722 24.572507 ( 0.0000, 0.0000, 1.1000) 75 O 2.285837 6.221276 27.423635 ( 0.0000, 0.0000, 0.0000) 76 H 2.728008 6.143734 28.298575 ( 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 03:05:22 -3.18 +inf -537.934173 3 1 -0.0005 iter: 2 03:06:23 -2.05 -1.95 -569.114365 4 1 -0.0007 iter: 3 03:07:23 -2.17 -1.38 -536.517669 4 1 -0.0006 iter: 4 03:08:24 -3.32 -2.18 -535.865929 3 1 -0.0003 iter: 5 03:09:24 -4.15 -2.70 -535.832238 3 1 -0.0001 iter: 6 03:10:24 -4.25 -2.86 -535.825007 2 1 +0.0002 iter: 7 03:11:25 -3.97 -2.83 -535.887480 3 1 -0.0003 iter: 8 03:12:26 -4.22 -2.62 -535.793343 3 1 -0.0002 iter: 9 03:13:27 -4.78 -3.43 -535.790532 3 1 -0.0001 iter: 10 03:14:28 -5.04 -3.62 -535.789298 2 1 -0.0001 iter: 11 03:15:29 -5.53 -3.68 -535.789620 2 1 +0.0002 iter: 12 03:16:30 -6.09 -3.62 -535.788965 2 1 +0.0000 iter: 13 03:17:31 -6.11 -3.75 -535.788834 2 1 +0.0003 iter: 14 03:18:31 -5.93 -3.82 -535.788670 2 1 -0.0005 iter: 15 03:19:32 -6.09 -3.89 -535.788641 2 1 -0.0007 iter: 16 03:20:34 -6.20 -3.89 -535.788969 2 1 -0.0009 iter: 17 03:21:35 -6.30 -3.61 -535.788395 2 1 -0.0009 iter: 18 03:22:36 -6.47 -4.09 -535.788261 2 1 -0.0009 Converged after 18 iterations. Dipole moment: (-58.270633, -57.556080, -0.024912) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000854) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000012) 1 O ( 0.000000, 0.000000, -0.000005) 2 O ( 0.000000, 0.000000, -0.000023) 3 O ( 0.000000, 0.000000, -0.000022) 4 O ( 0.000000, 0.000000, 0.000003) 5 O ( 0.000000, 0.000000, 0.000006) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000004) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000009) 13 O ( 0.000000, 0.000000, -0.000004) 14 O ( 0.000000, 0.000000, -0.000012) 15 O ( 0.000000, 0.000000, -0.000005) 16 O ( 0.000000, 0.000000, -0.000020) 17 O ( 0.000000, 0.000000, -0.000020) 18 O ( 0.000000, 0.000000, 0.000003) 19 O ( 0.000000, 0.000000, 0.000007) 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, -0.000004) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000001) 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, -0.000010) 30 O ( 0.000000, 0.000000, -0.000004) 31 O ( 0.000000, 0.000000, -0.000020) 32 O ( 0.000000, 0.000000, -0.000020) 33 O ( 0.000000, 0.000000, 0.000002) 34 O ( 0.000000, 0.000000, 0.000007) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, -0.000001) 37 O ( 0.000000, 0.000000, -0.000016) 38 O ( 0.000000, 0.000000, -0.000003) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, -0.000033) 42 O ( 0.000000, 0.000000, -0.000003) 43 O ( 0.000000, 0.000000, -0.000004) 44 O ( 0.000000, 0.000000, 0.000013) 45 O ( 0.000000, 0.000000, 0.000012) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, -0.000294) 48 Ru ( 0.000000, 0.000000, 0.000095) 49 Ru ( 0.000000, 0.000000, -0.000028) 50 Ru ( 0.000000, 0.000000, 0.000039) 51 Ru ( 0.000000, 0.000000, -0.000012) 52 Ru ( 0.000000, 0.000000, 0.000007) 53 Ru ( 0.000000, 0.000000, 0.000041) 54 Ru ( 0.000000, 0.000000, -0.000154) 55 Ru ( 0.000000, 0.000000, -0.000285) 56 Ru ( 0.000000, 0.000000, 0.000007) 57 Ru ( 0.000000, 0.000000, -0.000030) 58 Ru ( 0.000000, 0.000000, 0.000034) 59 Ru ( 0.000000, 0.000000, -0.000023) 60 Ru ( 0.000000, 0.000000, 0.000036) 61 Ru ( 0.000000, 0.000000, 0.000047) 62 Ru ( 0.000000, 0.000000, -0.000225) 63 Ru ( 0.000000, 0.000000, 0.000016) 64 Ru ( 0.000000, 0.000000, -0.000023) 65 Ru ( 0.000000, 0.000000, 0.000030) 66 Ru ( 0.000000, 0.000000, -0.000109) 67 Ru ( 0.000000, 0.000000, 0.000035) 68 Ru ( 0.000000, 0.000000, -0.000051) 69 O ( 0.000000, 0.000000, 0.000008) 70 O ( 0.000000, 0.000000, 0.000032) 71 O ( 0.000000, 0.000000, 0.000029) 72 O ( 0.000000, 0.000000, -0.000003) 73 Ni ( 0.000000, 0.000000, 0.000120) 74 Ni ( 0.000000, 0.000000, 0.000137) 75 O ( 0.000000, 0.000000, 0.000002) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +396.115534 Potential: -560.040921 External: +0.000000 XC: -396.977823 Entropy (-ST): -0.422990 Local: +25.326444 -------------------------- Free energy: -535.999756 Extrapolated: -535.788261 Dipole-layer corrected work functions: 5.706361, 5.781941 eV Spin contamination: 0.000946 electrons Fermi level: -5.74415 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.81859 0.27196 -5.81859 0.27197 0 347 -5.80137 0.25283 -5.80140 0.25286 0 348 -5.79763 0.24817 -5.79763 0.24818 0 349 -5.69339 0.08865 -5.69340 0.08866 1 346 -5.83490 0.28665 -5.83493 0.28668 1 347 -5.80939 0.26221 -5.80943 0.26226 1 348 -5.73241 0.14719 -5.73252 0.14737 1 349 -5.70218 0.10055 -5.70221 0.10060 No gap Forces in eV/Ang: 0 O -0.00315 0.04105 -0.34631 1 O 0.00230 -0.00497 0.46803 2 O -0.45610 0.00014 -0.68883 3 O 0.45632 0.00067 -0.68701 4 O -0.00638 0.00830 -0.02060 5 O -0.02981 0.07197 0.34892 6 O 0.01250 0.00128 -0.02686 7 O -0.01375 -0.00085 -0.04440 8 O -0.02048 -0.00249 0.03465 9 O 0.01649 0.01976 0.08946 10 O 0.01278 -0.00110 0.00070 11 O -0.03892 -0.01874 -0.01622 12 O -0.00424 -0.03015 -0.07101 13 O -0.00754 0.06156 -0.00664 14 O -0.00163 -0.04258 -0.34632 15 O -0.00013 0.00225 0.46975 16 O -0.46452 -0.00246 -0.69648 17 O 0.46487 -0.00404 -0.69488 18 O -0.00359 0.03267 -0.01262 19 O -0.02688 -0.07044 0.34215 20 O -0.01515 -0.01842 -0.04211 21 O 0.01231 -0.01185 -0.05822 22 O -0.02034 0.02394 0.01799 23 O 0.03801 -0.06494 0.06924 24 O -0.00022 -0.01719 0.00591 25 O -0.00780 0.04582 0.01677 26 O 0.01103 0.01488 -0.04745 27 O 0.03508 0.00900 0.00155 28 O -0.02318 -0.07887 -0.01083 29 O -0.00419 0.00029 -0.33773 30 O 0.00374 0.00128 0.50221 31 O -0.46397 0.00232 -0.69622 32 O 0.46549 0.00344 -0.69475 33 O 0.00996 -0.04052 -0.01678 34 O -0.01129 -0.00715 0.57422 35 O -0.01668 0.01611 -0.04469 36 O 0.01233 0.01208 -0.06032 37 O 0.02987 0.01441 0.02940 38 O 0.02017 0.05066 0.01292 39 O 0.01077 0.01914 0.02322 40 O -0.00647 -0.03435 0.02756 41 O -0.01260 0.07185 -0.13905 42 O -0.09087 -0.07713 0.05480 43 O 0.11441 0.00869 -0.03604 44 O 0.00054 0.00724 1.35881 45 O -0.00049 -0.00744 1.35434 46 O 0.00274 0.00106 1.36631 47 Ru 0.00135 0.01317 1.69967 48 Ru -0.00129 0.00213 -2.32425 49 Ru -0.00131 -0.08074 0.35310 50 Ru 0.01755 -0.00016 -0.36009 51 Ru 0.00274 0.00575 -0.00407 52 Ru 0.00840 -0.01018 0.02761 53 Ru 0.00655 0.02137 0.02238 54 Ru -0.00859 -0.01394 -0.04245 55 Ru 0.00147 -0.01314 1.69951 56 Ru -0.00372 0.01651 -2.30067 57 Ru 0.00269 0.07441 0.35374 58 Ru 0.01128 0.06368 -0.34920 59 Ru -0.00057 0.00033 -0.00910 60 Ru -0.00183 0.00255 0.01503 61 Ru 0.00149 0.02300 0.01814 62 Ru -0.00182 -0.00001 1.71791 63 Ru -0.00852 -0.01833 -2.30354 64 Ru -0.02049 0.00440 0.36009 65 Ru 0.01392 -0.06246 -0.34917 66 Ru -0.02472 0.00434 0.01496 67 Ru -0.00921 0.00603 0.01446 68 Ru 0.02618 -0.01819 0.01287 69 O -0.09368 -0.02030 0.10055 70 O -0.01509 -0.01764 -0.01225 71 O 0.00411 0.01114 0.00972 72 O 0.03154 0.07044 -0.03217 73 Ni -0.01891 -0.01282 -0.03009 74 Ni 0.00649 -0.02527 -0.03157 75 O 0.04682 0.01045 -0.06380 76 H 0.02610 0.00786 -0.03241 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.192182 0.000879 20.168006 ( 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 0.012815 0.034241 23.361460 ( 0.0000, 0.0000, 0.0000) 9 O 3.181495 0.016192 22.709815 ( 0.0000, 0.0000, 0.0000) 10 O 1.238083 1.553267 21.406690 ( 0.0000, 0.0000, 0.0000) 11 O 5.138283 1.552302 21.415473 ( 0.0000, 0.0000, 0.0000) 12 O 0.002495 0.074970 25.797814 ( 0.0000, 0.0000, 0.0000) 13 O 4.424963 1.560170 24.657890 ( 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 3.191297 3.111370 20.168221 ( 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 0.011602 3.075476 23.358202 ( 0.0000, 0.0000, 0.0000) 23 O 3.183434 3.081684 22.711208 ( 0.0000, 0.0000, 0.0000) 24 O 1.243982 4.651236 21.412371 ( 0.0000, 0.0000, 0.0000) 25 O 5.137836 4.655525 21.419358 ( 0.0000, 0.0000, 0.0000) 26 O 0.015489 3.031317 25.799227 ( 0.0000, 0.0000, 0.0000) 27 O 4.432663 4.632101 24.564040 ( 0.0000, 0.0000, 0.0000) 28 O 1.974381 4.663315 24.632115 ( 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 3.193737 6.211914 20.168602 ( 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 0.009873 6.219165 23.322563 ( 0.0000, 0.0000, 0.0000) 38 O 3.187586 6.222940 22.681994 ( 0.0000, 0.0000, 0.0000) 39 O 1.245462 7.782139 21.414132 ( 0.0000, 0.0000, 0.0000) 40 O 5.138010 7.778703 21.419576 ( 0.0000, 0.0000, 0.0000) 41 O -0.054451 6.214207 25.683401 ( 0.0000, 0.0000, 0.0000) 42 O 4.412141 7.791532 24.566978 ( 0.0000, 0.0000, 0.0000) 43 O 1.990361 7.770129 24.657508 ( 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 -0.004670 -0.005881 21.434015 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186541 1.553354 21.457279 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.215193 -0.022191 24.882787 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003454 1.553723 24.697840 ( 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 -0.004087 3.112270 21.435264 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189653 4.650165 21.438858 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.216231 3.138936 24.867150 ( 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 -0.013914 6.217366 21.450211 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.189651 7.782150 21.439087 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.185384 6.220446 24.684842 ( 0.0000, 0.0000, 0.0000) 69 O 3.425366 6.180835 26.584485 ( 0.0000, 0.0000, 0.0000) 70 O 3.228189 3.082491 26.558088 ( 0.0000, 0.0000, 0.0000) 71 O 3.237164 0.025559 26.578212 ( 0.0000, 0.0000, 0.0000) 72 O 1.991783 1.558049 24.670531 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.004019 7.754098 24.575831 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.000821 4.667040 24.567398 ( 0.0000, 0.0000, 1.1000) 75 O 2.275230 6.223168 27.422491 ( 0.0000, 0.0000, 0.0000) 76 H 2.732988 6.144940 28.291085 ( 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 03:24:55 -2.02 +inf -536.506545 3 1 -0.0006 iter: 2 03:25:56 -2.18 -2.16 -550.011128 4 1 -0.0005 iter: 3 03:26:57 -2.32 -1.51 -537.047696 4 1 -0.0004 iter: 4 03:27:57 -3.25 -2.06 -535.866064 3 1 -0.0004 iter: 5 03:28:58 -4.18 -2.72 -535.831468 3 1 -0.0003 iter: 6 03:30:00 -3.99 -2.82 -535.863307 3 1 -0.0002 iter: 7 03:31:00 -4.46 -2.59 -535.801885 3 1 -0.0003 iter: 8 03:32:01 -4.28 -2.98 -535.785640 3 1 -0.0003 iter: 9 03:33:01 -4.59 -3.02 -535.781880 3 1 -0.0002 iter: 10 03:34:02 -4.76 -3.14 -535.781301 3 1 -0.0002 iter: 11 03:35:02 -4.76 -3.13 -535.781400 3 1 -0.0003 iter: 12 03:36:03 -5.13 -3.13 -535.778887 2 1 -0.0004 iter: 13 03:37:04 -5.00 -3.25 -535.778698 3 1 -0.0004 iter: 14 03:38:05 -4.78 -3.24 -535.776738 2 1 -0.0005 iter: 15 03:39:06 -5.09 -3.43 -535.776802 2 1 -0.0004 iter: 16 03:40:06 -5.08 -3.39 -535.775898 2 1 -0.0004 iter: 17 03:41:06 -5.18 -3.52 -535.775305 2 1 -0.0004 iter: 18 03:42:07 -5.19 -3.67 -535.775252 2 1 -0.0004 iter: 19 03:43:07 -5.29 -3.58 -535.774858 2 1 -0.0004 iter: 20 03:44:08 -5.74 -3.74 -535.774943 2 1 -0.0004 iter: 21 03:45:09 -5.88 -3.69 -535.774853 2 1 -0.0004 iter: 22 03:46:10 -6.27 -3.85 -535.774880 2 1 -0.0004 iter: 23 03:47:11 -6.20 -3.85 -535.775000 2 1 -0.0004 iter: 24 03:48:11 -6.37 -3.86 -535.774989 2 1 -0.0005 iter: 25 03:49:12 -6.70 -3.94 -535.775020 2 1 -0.0005 iter: 26 03:50:12 -6.69 -3.96 -535.775014 2 1 -0.0005 iter: 27 03:51:13 -6.50 -3.98 -535.775021 2 1 -0.0004 iter: 28 03:52:14 -6.58 -4.05 -535.775002 2 1 -0.0004 Converged after 28 iterations. Dipole moment: (-57.677544, -58.307963, -0.033433) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000424) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000006) 1 O ( 0.000000, 0.000000, -0.000002) 2 O ( 0.000000, 0.000000, -0.000010) 3 O ( 0.000000, 0.000000, -0.000010) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, 0.000003) 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, -0.000008) 13 O ( 0.000000, 0.000000, -0.000002) 14 O ( 0.000000, 0.000000, -0.000005) 15 O ( 0.000000, 0.000000, -0.000002) 16 O ( 0.000000, 0.000000, -0.000008) 17 O ( 0.000000, 0.000000, -0.000008) 18 O ( 0.000000, 0.000000, 0.000001) 19 O ( 0.000000, 0.000000, 0.000003) 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, -0.000001) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000001) 26 O ( 0.000000, 0.000000, -0.000015) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, -0.000001) 29 O ( 0.000000, 0.000000, -0.000004) 30 O ( 0.000000, 0.000000, -0.000002) 31 O ( 0.000000, 0.000000, -0.000008) 32 O ( 0.000000, 0.000000, -0.000008) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, 0.000004) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000009) 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, -0.000021) 42 O ( 0.000000, 0.000000, -0.000001) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, 0.000003) 45 O ( 0.000000, 0.000000, 0.000003) 46 O ( 0.000000, 0.000000, 0.000003) 47 Ru ( 0.000000, 0.000000, -0.000131) 48 Ru ( 0.000000, 0.000000, 0.000021) 49 Ru ( 0.000000, 0.000000, -0.000014) 50 Ru ( 0.000000, 0.000000, 0.000017) 51 Ru ( 0.000000, 0.000000, -0.000003) 52 Ru ( 0.000000, 0.000000, 0.000013) 53 Ru ( 0.000000, 0.000000, 0.000017) 54 Ru ( 0.000000, 0.000000, -0.000096) 55 Ru ( 0.000000, 0.000000, -0.000126) 56 Ru ( 0.000000, 0.000000, 0.000011) 57 Ru ( 0.000000, 0.000000, -0.000014) 58 Ru ( 0.000000, 0.000000, 0.000016) 59 Ru ( 0.000000, 0.000000, -0.000011) 60 Ru ( 0.000000, 0.000000, 0.000021) 61 Ru ( 0.000000, 0.000000, 0.000016) 62 Ru ( 0.000000, 0.000000, -0.000087) 63 Ru ( 0.000000, 0.000000, 0.000013) 64 Ru ( 0.000000, 0.000000, -0.000010) 65 Ru ( 0.000000, 0.000000, 0.000014) 66 Ru ( 0.000000, 0.000000, -0.000060) 67 Ru ( 0.000000, 0.000000, 0.000019) 68 Ru ( 0.000000, 0.000000, -0.000034) 69 O ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, 0.000010) 71 O ( 0.000000, 0.000000, 0.000011) 72 O ( 0.000000, 0.000000, -0.000001) 73 Ni ( 0.000000, 0.000000, 0.000062) 74 Ni ( 0.000000, 0.000000, 0.000070) 75 O ( 0.000000, 0.000000, 0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +395.120181 Potential: -559.069158 External: +0.000000 XC: -396.941293 Entropy (-ST): -0.420658 Local: +25.325596 -------------------------- Free energy: -535.985331 Extrapolated: -535.775002 Dipole-layer corrected work functions: 5.707021, 5.808454 eV Spin contamination: 0.000432 electrons Fermi level: -5.75774 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.83339 0.27318 -5.83340 0.27318 0 347 -5.81594 0.25402 -5.81595 0.25404 0 348 -5.81407 0.25174 -5.81408 0.25175 0 349 -5.70749 0.08932 -5.70749 0.08933 1 346 -5.85032 0.28811 -5.85034 0.28812 1 347 -5.82305 0.26230 -5.82307 0.26232 1 348 -5.74562 0.14658 -5.74567 0.14666 1 349 -5.71596 0.10082 -5.71597 0.10084 No gap Forces in eV/Ang: 0 O -0.00439 0.03991 -0.34919 1 O 0.00319 -0.00420 0.47273 2 O -0.45319 0.00011 -0.68928 3 O 0.45576 0.00051 -0.68759 4 O 0.01084 -0.03109 0.07981 5 O -0.02766 0.05255 0.33845 6 O 0.01503 0.00187 -0.03029 7 O -0.01854 0.00080 -0.04990 8 O -0.03364 -0.08367 -0.16479 9 O 0.01601 -0.02540 -0.15863 10 O -0.07626 -0.00094 0.03783 11 O 0.20158 0.00955 0.02436 12 O -0.01670 0.02896 -0.00323 13 O 0.17443 -0.09531 0.01039 14 O -0.00303 -0.04390 -0.35095 15 O 0.00010 0.00640 0.47278 16 O -0.46242 -0.00350 -0.69759 17 O 0.46212 -0.00448 -0.69568 18 O 0.02141 -0.08119 0.08757 19 O -0.02568 -0.06814 0.34948 20 O -0.00697 -0.01757 -0.05378 21 O 0.00694 -0.01367 -0.07027 22 O -0.01367 -0.07302 -0.13336 23 O -0.00326 0.15662 -0.16615 24 O -0.05042 0.05222 0.03630 25 O 0.03138 -0.12559 -0.01427 26 O -0.03205 -0.03678 -0.00888 27 O -0.09770 -0.04349 0.01411 28 O 0.02218 0.13214 0.00742 29 O -0.00463 0.00002 -0.34286 30 O 0.00086 -0.00161 0.50372 31 O -0.46244 0.00323 -0.69630 32 O 0.46347 0.00395 -0.69482 33 O -0.01632 0.08279 0.09213 34 O -0.02816 -0.00140 0.56721 35 O -0.01413 0.01517 -0.04104 36 O 0.01238 0.01238 -0.05642 37 O 0.05450 -0.05784 -0.16432 38 O -0.09357 -0.18498 -0.06359 39 O -0.09771 -0.03504 -0.01221 40 O 0.01676 0.11715 -0.03909 41 O -0.01737 -0.13433 0.14799 42 O 0.33635 0.26900 0.00697 43 O -0.44019 0.08601 0.04035 44 O 0.00079 0.00828 1.35059 45 O -0.00161 -0.00686 1.35201 46 O 0.00113 -0.00027 1.36071 47 Ru 0.00150 0.01236 1.70688 48 Ru -0.00357 -0.00480 -2.33117 49 Ru -0.00330 -0.06873 0.33465 50 Ru 0.01723 0.00521 -0.36656 51 Ru -0.04066 0.07200 0.04841 52 Ru -0.07787 -0.04368 -0.03014 53 Ru -0.10928 -0.13130 0.12700 54 Ru 0.15358 -0.01939 0.13359 55 Ru 0.00140 -0.01163 1.70758 56 Ru -0.00061 0.02004 -2.30475 57 Ru -0.00059 0.07470 0.33902 58 Ru 0.01457 0.05958 -0.35112 59 Ru -0.08168 -0.03920 -0.02341 60 Ru 0.00773 0.00698 0.13030 61 Ru -0.01070 0.19281 -0.00890 62 Ru -0.00205 -0.00078 1.72779 63 Ru -0.00707 -0.01599 -2.30630 64 Ru -0.01362 -0.01107 0.32608 65 Ru 0.01657 -0.05952 -0.35542 66 Ru 0.15369 -0.00241 0.08215 67 Ru 0.04081 0.07874 0.05847 68 Ru 0.15515 -0.22825 0.09121 69 O -0.33100 -0.00030 -0.10710 70 O 0.03237 0.01163 0.11039 71 O 0.02902 0.04091 -0.13716 72 O -0.18424 -0.15448 -0.00048 73 Ni 0.03897 0.11656 -0.15376 74 Ni -0.03038 0.11148 0.00088 75 O 0.37027 -0.00315 0.04672 76 H -0.15123 0.02012 -0.01369 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.192858 -0.000538 20.170084 ( 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 0.014290 0.033877 23.356869 ( 0.0000, 0.0000, 0.0000) 9 O 3.180011 0.014885 22.700787 ( 0.0000, 0.0000, 0.0000) 10 O 1.235508 1.553525 21.407074 ( 0.0000, 0.0000, 0.0000) 11 O 5.143764 1.553915 21.417521 ( 0.0000, 0.0000, 0.0000) 12 O 0.002649 0.077252 25.802963 ( 0.0000, 0.0000, 0.0000) 13 O 4.428463 1.553050 24.658967 ( 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 3.191856 3.108253 20.170234 ( 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 0.013407 3.072905 23.356264 ( 0.0000, 0.0000, 0.0000) 23 O 3.179915 3.088703 22.703781 ( 0.0000, 0.0000, 0.0000) 24 O 1.243304 4.652122 21.412593 ( 0.0000, 0.0000, 0.0000) 25 O 5.139288 4.650493 21.417692 ( 0.0000, 0.0000, 0.0000) 26 O 0.013921 3.030414 25.802004 ( 0.0000, 0.0000, 0.0000) 27 O 4.429598 4.630422 24.564246 ( 0.0000, 0.0000, 0.0000) 28 O 1.975285 4.672134 24.633087 ( 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 3.192320 6.216513 20.170921 ( 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 0.007504 6.217795 23.318637 ( 0.0000, 0.0000, 0.0000) 38 O 3.183969 6.216639 22.680214 ( 0.0000, 0.0000, 0.0000) 39 O 1.243428 7.781080 21.411902 ( 0.0000, 0.0000, 0.0000) 40 O 5.139502 7.782591 21.416344 ( 0.0000, 0.0000, 0.0000) 41 O -0.054030 6.207364 25.697957 ( 0.0000, 0.0000, 0.0000) 42 O 4.425161 7.800860 24.562829 ( 0.0000, 0.0000, 0.0000) 43 O 1.975797 7.768463 24.662447 ( 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 -0.005506 -0.004359 21.435026 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184217 1.553040 21.453197 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211201 -0.029479 24.883015 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008702 1.552924 24.706057 ( 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 -0.005593 3.111260 21.434880 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190277 4.651272 21.439455 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.215645 3.140161 24.867182 ( 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 -0.007821 6.216734 21.451014 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191512 7.782866 21.439883 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.188514 6.219169 24.682644 ( 0.0000, 0.0000, 0.0000) 69 O 3.423056 6.183292 26.577732 ( 0.0000, 0.0000, 0.0000) 70 O 3.230124 3.084561 26.560005 ( 0.0000, 0.0000, 0.0000) 71 O 3.237026 0.024924 26.575328 ( 0.0000, 0.0000, 0.0000) 72 O 1.987868 1.550537 24.673202 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.001278 7.756203 24.576547 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.000828 4.672540 24.570702 ( 0.0000, 0.0000, 1.1000) 75 O 2.283350 6.221972 27.423183 ( 0.0000, 0.0000, 0.0000) 76 H 2.729319 6.144218 28.296169 ( 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 03:54:33 -2.29 +inf -536.437751 3 1 -0.0003 iter: 2 03:55:34 -2.40 -2.17 -547.143348 3 1 -0.0002 iter: 3 03:56:35 -2.66 -1.55 -535.841554 3 1 -0.0003 iter: 4 03:57:36 -3.46 -2.82 -535.828522 3 1 -0.0002 iter: 5 03:58:36 -4.18 -2.84 -535.808533 3 1 -0.0002 iter: 6 03:59:36 -4.42 -3.08 -535.798255 3 1 -0.0002 iter: 7 04:00:37 -4.67 -3.25 -535.796095 3 1 -0.0002 iter: 8 04:01:38 -4.86 -3.26 -535.802788 3 1 -0.0002 iter: 9 04:02:39 -5.06 -3.05 -535.794128 3 1 -0.0002 iter: 10 04:03:41 -5.18 -3.29 -535.793269 2 1 -0.0002 iter: 11 04:04:42 -5.16 -3.38 -535.792407 3 1 -0.0002 iter: 12 04:05:43 -4.99 -3.49 -535.792544 2 1 -0.0002 iter: 13 04:06:44 -5.76 -3.49 -535.792652 2 1 -0.0003 iter: 14 04:07:45 -5.37 -3.42 -535.792298 2 1 -0.0003 iter: 15 04:08:45 -5.13 -3.54 -535.792037 2 1 -0.0003 iter: 16 04:09:46 -5.25 -3.71 -535.791999 3 1 -0.0003 iter: 17 04:10:47 -5.46 -3.73 -535.792317 3 1 -0.0003 iter: 18 04:11:49 -6.02 -3.59 -535.791818 3 1 -0.0003 iter: 19 04:12:50 -6.18 -3.94 -535.791714 2 1 -0.0003 iter: 20 04:13:51 -6.10 -4.00 -535.791669 2 1 -0.0002 Converged after 20 iterations. Dipole moment: (-58.080216, -57.781242, -0.025774) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000242) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000004) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, -0.000005) 3 O ( 0.000000, 0.000000, -0.000005) 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, 0.000001) 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, -0.000003) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, -0.000003) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, -0.000004) 17 O ( 0.000000, 0.000000, -0.000004) 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, -0.000000) 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, -0.000007) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000003) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, -0.000004) 32 O ( 0.000000, 0.000000, -0.000004) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, 0.000002) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000006) 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, -0.000015) 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, -0.000073) 48 Ru ( 0.000000, 0.000000, 0.000005) 49 Ru ( 0.000000, 0.000000, -0.000009) 50 Ru ( 0.000000, 0.000000, 0.000012) 51 Ru ( 0.000000, 0.000000, -0.000005) 52 Ru ( 0.000000, 0.000000, 0.000012) 53 Ru ( 0.000000, 0.000000, 0.000008) 54 Ru ( 0.000000, 0.000000, -0.000049) 55 Ru ( 0.000000, 0.000000, -0.000069) 56 Ru ( 0.000000, 0.000000, 0.000008) 57 Ru ( 0.000000, 0.000000, -0.000010) 58 Ru ( 0.000000, 0.000000, 0.000010) 59 Ru ( 0.000000, 0.000000, -0.000012) 60 Ru ( 0.000000, 0.000000, 0.000016) 61 Ru ( 0.000000, 0.000000, 0.000009) 62 Ru ( 0.000000, 0.000000, -0.000045) 63 Ru ( 0.000000, 0.000000, 0.000008) 64 Ru ( 0.000000, 0.000000, -0.000007) 65 Ru ( 0.000000, 0.000000, 0.000008) 66 Ru ( 0.000000, 0.000000, -0.000037) 67 Ru ( 0.000000, 0.000000, 0.000014) 68 Ru ( 0.000000, 0.000000, -0.000023) 69 O ( 0.000000, 0.000000, 0.000000) 70 O ( 0.000000, 0.000000, 0.000006) 71 O ( 0.000000, 0.000000, 0.000005) 72 O ( 0.000000, 0.000000, -0.000001) 73 Ni ( 0.000000, 0.000000, 0.000036) 74 Ni ( 0.000000, 0.000000, 0.000041) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +395.384067 Potential: -559.325720 External: +0.000000 XC: -396.973868 Entropy (-ST): -0.422198 Local: +25.334951 -------------------------- Free energy: -536.002768 Extrapolated: -535.791669 Dipole-layer corrected work functions: 5.705497, 5.783692 eV Spin contamination: 0.000259 electrons Fermi level: -5.74459 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.81902 0.27195 -5.81903 0.27196 0 347 -5.80210 0.25318 -5.80211 0.25319 0 348 -5.79909 0.24945 -5.79909 0.24946 0 349 -5.69402 0.08889 -5.69402 0.08890 1 346 -5.83560 0.28686 -5.83561 0.28687 1 347 -5.81004 0.26244 -5.81005 0.26245 1 348 -5.73295 0.14734 -5.73297 0.14738 1 349 -5.70273 0.10071 -5.70274 0.10072 No gap Forces in eV/Ang: 0 O -0.00347 0.04058 -0.34895 1 O 0.00240 -0.00535 0.46703 2 O -0.45539 0.00014 -0.68701 3 O 0.45636 0.00062 -0.68551 4 O -0.00511 0.00493 -0.01714 5 O -0.02680 0.06972 0.34757 6 O 0.01555 0.00061 -0.02463 7 O -0.01671 -0.00118 -0.04354 8 O -0.01505 -0.00125 -0.00356 9 O 0.00697 0.01489 0.06742 10 O -0.00430 0.00097 0.00445 11 O -0.01311 -0.01280 -0.00828 12 O -0.01217 -0.03473 -0.03141 13 O 0.00374 0.03497 -0.01011 14 O -0.00192 -0.04220 -0.34888 15 O -0.00010 0.00314 0.46798 16 O -0.46430 -0.00280 -0.69511 17 O 0.46438 -0.00407 -0.69336 18 O -0.00159 0.01542 -0.00081 19 O -0.02285 -0.07001 0.34123 20 O -0.01456 -0.01793 -0.03995 21 O 0.01133 -0.01302 -0.05511 22 O -0.00994 0.01441 0.01852 23 O 0.02346 -0.04304 0.04138 24 O -0.00897 -0.01943 0.00027 25 O 0.00259 0.02279 0.00021 26 O 0.00517 0.02047 -0.04729 27 O 0.03712 -0.00013 -0.00434 28 O -0.04095 -0.05337 -0.01319 29 O -0.00397 0.00001 -0.34063 30 O 0.00276 0.00106 0.50105 31 O -0.46371 0.00266 -0.69460 32 O 0.46507 0.00349 -0.69310 33 O 0.00732 -0.01774 0.00571 34 O -0.01785 -0.00795 0.57543 35 O -0.01451 0.01595 -0.04533 36 O 0.00964 0.01303 -0.05964 37 O 0.01317 0.00532 0.04136 38 O 0.00561 0.03394 0.00048 39 O 0.00107 0.01942 0.01535 40 O 0.00481 -0.01775 0.01122 41 O -0.03913 0.06848 -0.09549 42 O -0.04295 -0.02990 0.04597 43 O 0.08339 0.00242 -0.01452 44 O 0.00034 0.00771 1.35679 45 O -0.00079 -0.00744 1.35438 46 O 0.00257 0.00073 1.36582 47 Ru 0.00136 0.01299 1.70947 48 Ru -0.00152 0.00087 -2.32399 49 Ru -0.00307 -0.07502 0.35688 50 Ru 0.01790 0.00158 -0.36654 51 Ru 0.01384 0.00319 -0.01917 52 Ru 0.01528 -0.00346 0.04406 53 Ru -0.03496 -0.04518 -0.03125 54 Ru 0.00722 0.01670 -0.03732 55 Ru 0.00140 -0.01310 1.70928 56 Ru -0.00304 0.01798 -2.29903 57 Ru 0.00038 0.08268 0.36333 58 Ru 0.01314 0.06270 -0.35170 59 Ru 0.01485 0.01750 -0.02600 60 Ru 0.00435 0.02206 -0.03788 61 Ru -0.03927 -0.03620 -0.00980 62 Ru -0.00195 0.00006 1.72879 63 Ru -0.00815 -0.01877 -2.30118 64 Ru -0.01689 -0.00967 0.36158 65 Ru 0.01547 -0.06209 -0.35875 66 Ru -0.04558 0.00036 0.00469 67 Ru -0.00994 -0.02689 0.06475 68 Ru 0.10058 0.11425 0.01687 69 O -0.08504 -0.00460 -0.00575 70 O -0.00823 -0.01987 -0.00071 71 O 0.00767 0.01516 0.00955 72 O 0.02559 0.03770 -0.02692 73 Ni -0.01645 -0.02404 -0.04042 74 Ni -0.00599 -0.00567 -0.03434 75 O 0.10588 0.01201 -0.02730 76 H -0.02974 0.00959 0.00119 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.192720 -0.000306 20.169770 ( 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 0.013807 0.033734 23.357096 ( 0.0000, 0.0000, 0.0000) 9 O 3.180350 0.015134 22.702554 ( 0.0000, 0.0000, 0.0000) 10 O 1.235692 1.553473 21.407138 ( 0.0000, 0.0000, 0.0000) 11 O 5.143405 1.553556 21.417167 ( 0.0000, 0.0000, 0.0000) 12 O 0.002441 0.076680 25.801814 ( 0.0000, 0.0000, 0.0000) 13 O 4.428385 1.554371 24.658676 ( 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 3.191796 3.108667 20.170064 ( 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 0.012977 3.073318 23.356375 ( 0.0000, 0.0000, 0.0000) 23 O 3.180701 3.087545 22.705024 ( 0.0000, 0.0000, 0.0000) 24 O 1.243165 4.651960 21.412609 ( 0.0000, 0.0000, 0.0000) 25 O 5.139147 4.651171 21.417893 ( 0.0000, 0.0000, 0.0000) 26 O 0.014161 3.030709 25.801094 ( 0.0000, 0.0000, 0.0000) 27 O 4.430130 4.630615 24.564164 ( 0.0000, 0.0000, 0.0000) 28 O 1.974745 4.670477 24.632821 ( 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 3.192599 6.215780 20.170835 ( 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 0.008123 6.217897 23.319246 ( 0.0000, 0.0000, 0.0000) 38 O 3.184437 6.217549 22.680379 ( 0.0000, 0.0000, 0.0000) 39 O 1.243469 7.781297 21.412390 ( 0.0000, 0.0000, 0.0000) 40 O 5.139311 7.782075 21.416883 ( 0.0000, 0.0000, 0.0000) 41 O -0.054561 6.208819 25.694992 ( 0.0000, 0.0000, 0.0000) 42 O 4.423362 7.799803 24.563966 ( 0.0000, 0.0000, 0.0000) 43 O 1.977945 7.769133 24.661586 ( 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 -0.005273 -0.004485 21.434729 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184649 1.552990 21.454384 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211279 -0.029015 24.882673 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008163 1.553295 24.704454 ( 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 -0.005300 3.111593 21.434592 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190239 4.651348 21.439083 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.215254 3.139789 24.866948 ( 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 -0.009151 6.216854 21.451047 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191160 7.782542 21.440622 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.189206 6.220454 24.683271 ( 0.0000, 0.0000, 0.0000) 69 O 3.422517 6.182858 26.578055 ( 0.0000, 0.0000, 0.0000) 70 O 3.229782 3.084018 26.559948 ( 0.0000, 0.0000, 0.0000) 71 O 3.237198 0.025276 26.575788 ( 0.0000, 0.0000, 0.0000) 72 O 1.988045 1.551786 24.672463 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.001827 7.755806 24.575664 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.000660 4.671801 24.569783 ( 0.0000, 0.0000, 1.1000) 75 O 2.283165 6.222338 27.423141 ( 0.0000, 0.0000, 0.0000) 76 H 2.729318 6.144470 28.295532 ( 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 04:16:07 -3.77 +inf -535.801297 3 1 -0.0003 iter: 2 04:17:08 -4.08 -3.11 -535.951324 3 1 -0.0003 iter: 3 04:18:10 -4.36 -2.46 -535.792524 3 1 -0.0003 iter: 4 04:19:11 -4.93 -3.60 -535.791794 2 1 -0.0003 iter: 5 04:20:12 -5.73 -3.83 -535.792160 2 1 -0.0003 iter: 6 04:21:13 -5.73 -3.66 -535.791776 2 1 -0.0003 iter: 7 04:22:13 -6.12 -4.05 -535.791836 2 1 -0.0003 Converged after 7 iterations. Dipole moment: (-57.965497, -57.827133, -0.025662) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000269) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000003) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, -0.000006) 3 O ( 0.000000, 0.000000, -0.000006) 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, -0.000000) 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, -0.000006) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, -0.000003) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, -0.000005) 17 O ( 0.000000, 0.000000, -0.000005) 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, 0.000000) 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, -0.000010) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000002) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, -0.000005) 32 O ( 0.000000, 0.000000, -0.000005) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, 0.000002) 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, -0.000001) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000011) 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, -0.000077) 48 Ru ( 0.000000, 0.000000, -0.000003) 49 Ru ( 0.000000, 0.000000, -0.000007) 50 Ru ( 0.000000, 0.000000, 0.000010) 51 Ru ( 0.000000, 0.000000, -0.000001) 52 Ru ( 0.000000, 0.000000, 0.000008) 53 Ru ( 0.000000, 0.000000, 0.000012) 54 Ru ( 0.000000, 0.000000, -0.000063) 55 Ru ( 0.000000, 0.000000, -0.000074) 56 Ru ( 0.000000, 0.000000, 0.000004) 57 Ru ( 0.000000, 0.000000, -0.000007) 58 Ru ( 0.000000, 0.000000, 0.000009) 59 Ru ( 0.000000, 0.000000, -0.000006) 60 Ru ( 0.000000, 0.000000, 0.000012) 61 Ru ( 0.000000, 0.000000, 0.000013) 62 Ru ( 0.000000, 0.000000, -0.000048) 63 Ru ( 0.000000, 0.000000, 0.000003) 64 Ru ( 0.000000, 0.000000, -0.000005) 65 Ru ( 0.000000, 0.000000, 0.000008) 66 Ru ( 0.000000, 0.000000, -0.000034) 67 Ru ( 0.000000, 0.000000, 0.000010) 68 Ru ( 0.000000, 0.000000, -0.000018) 69 O ( 0.000000, 0.000000, 0.000000) 70 O ( 0.000000, 0.000000, 0.000008) 71 O ( 0.000000, 0.000000, 0.000007) 72 O ( 0.000000, 0.000000, -0.000001) 73 Ni ( 0.000000, 0.000000, 0.000039) 74 Ni ( 0.000000, 0.000000, 0.000043) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +395.702325 Potential: -559.607698 External: +0.000000 XC: -397.009776 Entropy (-ST): -0.422197 Local: +25.334412 -------------------------- Free energy: -536.002934 Extrapolated: -535.791836 Dipole-layer corrected work functions: 5.708901, 5.786757 eV Spin contamination: 0.000252 electrons Fermi level: -5.74783 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.82247 0.27217 -5.82248 0.27217 0 347 -5.80542 0.25328 -5.80543 0.25329 0 348 -5.80360 0.25105 -5.80361 0.25106 0 349 -5.69751 0.08923 -5.69751 0.08923 1 346 -5.83933 0.28725 -5.83934 0.28726 1 347 -5.81227 0.26131 -5.81228 0.26133 1 348 -5.73543 0.14611 -5.73546 0.14616 1 349 -5.70561 0.10020 -5.70562 0.10022 No gap Forces in eV/Ang: 0 O -0.00373 0.04251 -0.35042 1 O 0.00245 -0.00449 0.47200 2 O -0.45254 0.00003 -0.69079 3 O 0.45384 0.00057 -0.68929 4 O -0.00137 0.00202 -0.00319 5 O -0.03034 0.06510 0.35406 6 O 0.01355 0.00145 -0.02758 7 O -0.01480 -0.00052 -0.04603 8 O -0.03701 -0.01934 -0.01071 9 O 0.02633 0.03305 0.08193 10 O -0.02018 -0.00474 0.01561 11 O 0.00240 -0.02822 -0.00862 12 O -0.01224 -0.03591 -0.04551 13 O 0.06613 0.04643 0.01542 14 O -0.00237 -0.04370 -0.35139 15 O -0.00008 0.00452 0.47501 16 O -0.46143 -0.00289 -0.69892 17 O 0.46149 -0.00420 -0.69697 18 O 0.00525 0.02523 0.02367 19 O -0.02903 -0.07080 0.35468 20 O -0.01088 -0.01898 -0.05146 21 O 0.00855 -0.01203 -0.06702 22 O -0.02735 0.00723 -0.00302 23 O 0.04258 -0.04095 0.04291 24 O -0.01093 -0.02824 0.02686 25 O 0.00276 0.02093 0.01675 26 O -0.00450 0.01939 -0.03829 27 O 0.01022 -0.00819 -0.00129 28 O -0.02712 -0.09152 -0.00959 29 O -0.00375 -0.00071 -0.34138 30 O 0.00255 -0.00103 0.50932 31 O -0.46114 0.00282 -0.69847 32 O 0.46249 0.00370 -0.69685 33 O -0.00419 -0.02765 0.03055 34 O -0.00879 -0.00138 0.57486 35 O -0.01730 0.01657 -0.04204 36 O 0.01318 0.01183 -0.05727 37 O 0.04633 0.01443 -0.00835 38 O -0.02124 0.00702 -0.02691 39 O -0.00465 0.02910 0.01965 40 O 0.01051 -0.01413 0.01054 41 O -0.02562 0.06654 -0.09380 42 O -0.00498 -0.00826 0.06251 43 O 0.05253 0.05018 0.01349 44 O 0.00051 0.00747 1.34332 45 O -0.00079 -0.00649 1.34050 46 O 0.00213 0.00020 1.35114 47 Ru 0.00137 0.01288 1.69999 48 Ru -0.00163 -0.00132 -2.33484 49 Ru -0.00143 -0.07699 0.35115 50 Ru 0.01595 0.00007 -0.36527 51 Ru -0.01998 0.02230 -0.00086 52 Ru -0.01027 -0.01465 -0.02209 53 Ru -0.03344 -0.03964 0.02530 54 Ru 0.03279 -0.02688 0.02916 55 Ru 0.00137 -0.01242 1.70016 56 Ru -0.00247 0.01751 -2.31000 57 Ru 0.00254 0.07325 0.34812 58 Ru 0.01368 0.06707 -0.35680 59 Ru -0.02968 -0.01891 -0.01445 60 Ru -0.00774 0.00380 0.05291 61 Ru 0.00125 0.06984 0.00136 62 Ru -0.00190 -0.00044 1.71865 63 Ru -0.00796 -0.01623 -2.31356 64 Ru -0.01828 0.00053 0.34703 65 Ru 0.01617 -0.06447 -0.35410 66 Ru 0.05934 -0.00207 0.01417 67 Ru -0.00052 0.02793 0.00028 68 Ru 0.02655 -0.09003 0.01334 69 O -0.20817 -0.03525 0.06624 70 O -0.00116 -0.00978 0.02272 71 O 0.01239 0.04092 -0.00875 72 O -0.01892 0.04015 -0.01571 73 Ni 0.00584 0.02646 -0.05593 74 Ni -0.00292 0.01113 -0.02775 75 O 0.16606 -0.00022 -0.05007 76 H -0.01278 0.01099 0.00553 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.192022 0.001036 20.168347 ( 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 0.032415 23.358096 ( 0.0000, 0.0000, 0.0000) 9 O 3.182900 0.017094 22.713431 ( 0.0000, 0.0000, 0.0000) 10 O 1.236262 1.552945 21.407829 ( 0.0000, 0.0000, 0.0000) 11 O 5.142062 1.550987 21.415106 ( 0.0000, 0.0000, 0.0000) 12 O 0.001182 0.073438 25.794769 ( 0.0000, 0.0000, 0.0000) 13 O 4.429909 1.562565 24.657731 ( 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 3.191642 3.111337 20.169734 ( 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 0.009919 3.075600 23.356313 ( 0.0000, 0.0000, 0.0000) 23 O 3.185838 3.080845 22.712443 ( 0.0000, 0.0000, 0.0000) 24 O 1.242234 4.650764 21.413455 ( 0.0000, 0.0000, 0.0000) 25 O 5.138310 4.654982 21.419506 ( 0.0000, 0.0000, 0.0000) 26 O 0.015266 3.032475 25.796140 ( 0.0000, 0.0000, 0.0000) 27 O 4.432239 4.631550 24.563656 ( 0.0000, 0.0000, 0.0000) 28 O 1.971935 4.659525 24.631410 ( 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 3.193878 6.211141 20.171134 ( 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 0.012649 6.218763 23.321248 ( 0.0000, 0.0000, 0.0000) 38 O 3.186441 6.222079 22.680515 ( 0.0000, 0.0000, 0.0000) 39 O 1.243456 7.782782 21.415364 ( 0.0000, 0.0000, 0.0000) 40 O 5.138323 7.779135 21.419989 ( 0.0000, 0.0000, 0.0000) 41 O -0.057292 6.217292 25.677759 ( 0.0000, 0.0000, 0.0000) 42 O 4.413815 7.794408 24.571046 ( 0.0000, 0.0000, 0.0000) 43 O 1.989787 7.774810 24.657510 ( 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 -0.004852 -0.004885 21.433398 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186606 1.552513 21.459453 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211880 -0.025951 24.882022 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005459 1.554483 24.696800 ( 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 -0.004739 3.112617 21.433200 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189622 4.651245 21.439214 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214084 3.140145 24.865682 ( 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 -0.014138 6.217496 21.451215 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.189275 7.782015 21.442953 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.190261 6.222756 24.686406 ( 0.0000, 0.0000, 0.0000) 69 O 3.417045 6.179412 26.581409 ( 0.0000, 0.0000, 0.0000) 70 O 3.227964 3.081105 26.560323 ( 0.0000, 0.0000, 0.0000) 71 O 3.238332 0.028118 26.578241 ( 0.0000, 0.0000, 0.0000) 72 O 1.987193 1.559273 24.668488 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.004374 7.754795 24.570199 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.000491 4.667876 24.564586 ( 0.0000, 0.0000, 1.1000) 75 O 2.282376 6.224162 27.422707 ( 0.0000, 0.0000, 0.0000) 76 H 2.729960 6.145957 28.292296 ( 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 04:24:30 -2.25 +inf -542.316812 3 1 -0.0001 iter: 2 04:25:31 -1.53 -1.72 -610.759234 35 1 -0.0000 iter: 3 04:26:32 -1.72 -1.27 -536.611248 36 1 -0.0001 iter: 4 04:27:33 -2.87 -2.15 -535.971951 3 1 -0.0001 iter: 5 04:28:34 -3.42 -2.48 -535.852528 2 1 -0.0001 iter: 6 04:29:35 -3.82 -2.73 -535.824512 3 1 -0.0001 iter: 7 04:30:36 -3.69 -2.82 -535.812984 3 1 -0.0001 iter: 8 04:31:36 -4.46 -2.90 -535.794053 3 1 -0.0001 iter: 9 04:32:37 -4.61 -3.10 -535.788758 3 1 -0.0001 iter: 10 04:33:37 -4.78 -3.25 -535.786505 2 1 -0.0001 iter: 11 04:34:39 -5.11 -3.32 -535.786295 2 1 -0.0001 iter: 12 04:35:40 -5.50 -3.32 -535.786307 3 1 -0.0001 iter: 13 04:36:41 -5.44 -3.27 -535.784859 3 1 -0.0001 iter: 14 04:37:42 -5.33 -3.43 -535.784401 2 1 -0.0000 iter: 15 04:38:42 -5.22 -3.47 -535.783880 2 1 -0.0001 iter: 16 04:39:43 -4.91 -3.54 -535.791726 3 1 -0.0001 iter: 17 04:40:43 -5.18 -3.07 -535.783195 3 1 -0.0001 iter: 18 04:41:45 -5.45 -3.70 -535.782824 2 1 -0.0001 iter: 19 04:42:45 -5.40 -3.85 -535.782635 2 1 -0.0001 iter: 20 04:43:46 -5.75 -3.89 -535.782645 2 1 -0.0001 iter: 21 04:44:47 -6.34 -3.78 -535.782888 2 1 -0.0001 iter: 22 04:45:48 -6.17 -3.74 -535.782479 2 1 -0.0001 iter: 23 04:46:48 -6.23 -3.99 -535.782486 2 1 -0.0001 iter: 24 04:47:48 -6.38 -4.02 -535.782484 2 1 -0.0001 Converged after 24 iterations. Dipole moment: (-57.357355, -58.184198, -0.026651) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000062) 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, -0.000002) 3 O ( 0.000000, 0.000000, -0.000002) 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, -0.000001) 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, -0.000000) 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, -0.000001) 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, 0.000000) 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, -0.000002) 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, -0.000000) 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, -0.000022) 48 Ru ( 0.000000, 0.000000, 0.000003) 49 Ru ( 0.000000, 0.000000, -0.000004) 50 Ru ( 0.000000, 0.000000, 0.000004) 51 Ru ( 0.000000, 0.000000, -0.000002) 52 Ru ( 0.000000, 0.000000, 0.000005) 53 Ru ( 0.000000, 0.000000, 0.000002) 54 Ru ( 0.000000, 0.000000, -0.000013) 55 Ru ( 0.000000, 0.000000, -0.000021) 56 Ru ( 0.000000, 0.000000, 0.000003) 57 Ru ( 0.000000, 0.000000, -0.000004) 58 Ru ( 0.000000, 0.000000, 0.000004) 59 Ru ( 0.000000, 0.000000, -0.000005) 60 Ru ( 0.000000, 0.000000, 0.000004) 61 Ru ( 0.000000, 0.000000, 0.000003) 62 Ru ( 0.000000, 0.000000, -0.000013) 63 Ru ( 0.000000, 0.000000, 0.000003) 64 Ru ( 0.000000, 0.000000, -0.000003) 65 Ru ( 0.000000, 0.000000, 0.000003) 66 Ru ( 0.000000, 0.000000, -0.000012) 67 Ru ( 0.000000, 0.000000, 0.000003) 68 Ru ( 0.000000, 0.000000, -0.000006) 69 O ( 0.000000, 0.000000, -0.000000) 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, 0.000013) 74 Ni ( 0.000000, 0.000000, 0.000015) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +395.645670 Potential: -559.415073 External: +0.000000 XC: -397.130264 Entropy (-ST): -0.420388 Local: +25.327377 -------------------------- Free energy: -535.992678 Extrapolated: -535.782484 Dipole-layer corrected work functions: 5.706352, 5.787209 eV Spin contamination: 0.000087 electrons Fermi level: -5.74678 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.82145 0.27220 -5.82145 0.27220 0 347 -5.80628 0.25558 -5.80628 0.25558 0 348 -5.80376 0.25254 -5.80376 0.25254 0 349 -5.69429 0.08642 -5.69429 0.08642 1 346 -5.83839 0.28734 -5.83839 0.28734 1 347 -5.81203 0.26222 -5.81203 0.26223 1 348 -5.73441 0.14615 -5.73442 0.14616 1 349 -5.70476 0.10048 -5.70476 0.10048 No gap Forces in eV/Ang: 0 O -0.00475 0.04045 -0.34720 1 O 0.00269 -0.00450 0.47476 2 O -0.45568 -0.00006 -0.68627 3 O 0.45869 0.00043 -0.68505 4 O 0.00959 -0.04107 0.09741 5 O -0.02579 0.05301 0.32715 6 O 0.01287 0.00352 -0.03330 7 O -0.01547 0.00238 -0.05170 8 O -0.01094 -0.01961 -0.07706 9 O -0.00083 -0.01967 -0.16754 10 O -0.01117 0.01137 0.02852 11 O 0.08082 0.02401 0.02722 12 O -0.00469 0.05089 0.01477 13 O 0.01356 -0.12812 0.01881 14 O -0.00309 -0.04268 -0.34858 15 O -0.00085 0.00777 0.47178 16 O -0.46541 -0.00383 -0.69486 17 O 0.46519 -0.00455 -0.69266 18 O 0.01396 -0.07424 0.08468 19 O -0.02696 -0.06766 0.33195 20 O -0.00982 -0.01850 -0.05806 21 O 0.00941 -0.01382 -0.07352 22 O -0.00128 -0.06347 -0.11770 23 O -0.02009 0.14307 -0.17940 24 O 0.00604 0.04953 0.02424 25 O 0.01050 -0.08979 -0.00963 26 O -0.03608 -0.01988 0.04882 27 O -0.09285 0.00707 0.02385 28 O 0.10236 0.20453 0.00662 29 O -0.00427 -0.00037 -0.34006 30 O 0.00095 -0.00422 0.50448 31 O -0.46532 0.00394 -0.69406 32 O 0.46669 0.00427 -0.69234 33 O -0.02825 0.09339 0.05376 34 O -0.02229 0.00171 0.56979 35 O -0.01974 0.01388 -0.03980 36 O 0.01703 0.01017 -0.05482 37 O 0.05374 -0.03400 -0.13802 38 O -0.05456 -0.16403 0.01640 39 O -0.03076 -0.02641 -0.01942 40 O 0.00266 0.09985 -0.03089 41 O 0.02310 -0.11823 0.17863 42 O 0.29203 0.17047 -0.03617 43 O -0.39386 -0.04411 0.02690 44 O -0.00041 0.00784 1.34898 45 O -0.00253 -0.00559 1.34942 46 O 0.00241 -0.00045 1.35957 47 Ru 0.00130 0.01280 1.71397 48 Ru -0.00130 -0.00514 -2.33306 49 Ru -0.00172 -0.07231 0.34693 50 Ru 0.01584 0.00067 -0.37337 51 Ru -0.04508 0.02486 0.01195 52 Ru -0.05172 -0.03628 -0.06449 53 Ru -0.02764 0.09671 0.16623 54 Ru 0.08257 -0.07068 0.10350 55 Ru 0.00120 -0.01172 1.71477 56 Ru -0.00068 0.01937 -2.30498 57 Ru 0.00200 0.06935 0.35325 58 Ru 0.01583 0.06412 -0.35838 59 Ru -0.07263 -0.05437 -0.00113 60 Ru -0.02089 -0.05108 0.14317 61 Ru 0.03508 0.11233 0.14384 62 Ru -0.00228 -0.00125 1.73470 63 Ru -0.00757 -0.01471 -2.31101 64 Ru -0.01391 -0.00215 0.34645 65 Ru 0.01798 -0.06181 -0.35551 66 Ru 0.15053 -0.00837 0.02746 67 Ru 0.02014 0.11780 -0.01472 68 Ru -0.02341 -0.32705 -0.02058 69 O -0.00333 -0.02499 -0.09417 70 O 0.01882 0.01482 -0.05807 71 O 0.00985 0.05277 -0.17346 72 O -0.03950 -0.18529 0.03208 73 Ni 0.05182 0.13239 -0.10147 74 Ni -0.03486 0.09223 0.01229 75 O -0.07170 0.02121 -0.00837 76 H -0.01312 0.00125 0.10119 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.192529 -0.000034 20.169609 ( 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 0.012574 0.033245 23.356900 ( 0.0000, 0.0000, 0.0000) 9 O 3.181160 0.015787 22.705639 ( 0.0000, 0.0000, 0.0000) 10 O 1.235647 1.553343 21.407515 ( 0.0000, 0.0000, 0.0000) 11 O 5.143460 1.552764 21.416647 ( 0.0000, 0.0000, 0.0000) 12 O 0.001929 0.075679 25.799648 ( 0.0000, 0.0000, 0.0000) 13 O 4.429220 1.556527 24.658467 ( 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 3.191815 3.109268 20.170344 ( 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 0.011987 3.073848 23.356009 ( 0.0000, 0.0000, 0.0000) 23 O 3.182296 3.085866 22.706815 ( 0.0000, 0.0000, 0.0000) 24 O 1.242784 4.651587 21.413003 ( 0.0000, 0.0000, 0.0000) 25 O 5.139003 4.652019 21.418307 ( 0.0000, 0.0000, 0.0000) 26 O 0.014335 3.031372 25.799498 ( 0.0000, 0.0000, 0.0000) 27 O 4.430562 4.630859 24.564030 ( 0.0000, 0.0000, 0.0000) 28 O 1.973902 4.667568 24.632351 ( 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 3.192867 6.214660 20.171315 ( 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 0.009741 6.218076 23.319495 ( 0.0000, 0.0000, 0.0000) 38 O 3.184735 6.218398 22.680358 ( 0.0000, 0.0000, 0.0000) 39 O 1.243272 7.781808 21.413283 ( 0.0000, 0.0000, 0.0000) 40 O 5.139127 7.781490 21.417684 ( 0.0000, 0.0000, 0.0000) 41 O -0.055630 6.211376 25.690101 ( 0.0000, 0.0000, 0.0000) 42 O 4.421576 7.798894 24.566262 ( 0.0000, 0.0000, 0.0000) 43 O 1.980458 7.770847 24.660622 ( 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 -0.005258 -0.004465 21.434215 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.185127 1.552698 21.455810 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210931 -0.028399 24.882714 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007851 1.553501 24.702542 ( 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 -0.005340 3.111803 21.433922 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190005 4.651353 21.439348 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214705 3.140010 24.866943 ( 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 -0.010195 6.216995 21.451182 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190624 7.782601 21.441730 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.190064 6.220876 24.684024 ( 0.0000, 0.0000, 0.0000) 69 O 3.420210 6.181714 26.578372 ( 0.0000, 0.0000, 0.0000) 70 O 3.229300 3.083100 26.559949 ( 0.0000, 0.0000, 0.0000) 71 O 3.237640 0.026494 26.576026 ( 0.0000, 0.0000, 0.0000) 72 O 1.987490 1.553534 24.671263 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.002410 7.755850 24.573368 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.000520 4.671097 24.568082 ( 0.0000, 0.0000, 1.1000) 75 O 2.283528 6.223017 27.422813 ( 0.0000, 0.0000, 0.0000) 76 H 2.729188 6.144967 28.295316 ( 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 04:50:05 -2.62 +inf -536.688790 4 1 -0.0000 iter: 2 04:51:06 -2.34 -2.11 -551.239136 3 1 -0.0000 iter: 3 04:52:07 -2.54 -1.50 -535.834778 3 1 -0.0000 iter: 4 04:53:08 -3.36 -2.87 -535.817570 3 1 -0.0000 iter: 5 04:54:10 -4.05 -2.99 -535.804114 3 1 -0.0000 iter: 6 04:55:10 -4.41 -3.20 -535.795789 3 1 -0.0000 iter: 7 04:56:12 -4.81 -3.38 -535.794664 2 1 -0.0000 iter: 8 04:57:12 -4.86 -3.40 -535.799788 3 1 -0.0000 iter: 9 04:58:13 -5.37 -3.16 -535.793561 3 1 -0.0000 iter: 10 04:59:14 -5.59 -3.51 -535.793339 2 1 -0.0000 iter: 11 05:00:15 -5.63 -3.59 -535.793063 2 1 -0.0000 iter: 12 05:01:17 -5.53 -3.64 -535.792906 2 1 -0.0000 iter: 13 05:02:18 -5.42 -3.73 -535.793193 2 1 -0.0000 iter: 14 05:03:19 -5.79 -3.60 -535.792685 2 1 -0.0000 iter: 15 05:04:20 -6.09 -3.83 -535.792757 2 1 -0.0000 iter: 16 05:05:21 -5.75 -3.81 -535.792529 2 1 -0.0000 iter: 17 05:06:22 -5.70 -3.95 -535.792462 2 1 -0.0000 iter: 18 05:07:23 -6.11 -4.04 -535.792395 2 1 -0.0000 Converged after 18 iterations. Dipole moment: (-57.781004, -57.940953, -0.026523) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000046) 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, -0.000001) 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, -0.000001) 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, 0.000000) 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, -0.000001) 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, 0.000000) 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, -0.000004) 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, -0.000015) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, -0.000002) 50 Ru ( 0.000000, 0.000000, 0.000003) 51 Ru ( 0.000000, 0.000000, -0.000003) 52 Ru ( 0.000000, 0.000000, 0.000003) 53 Ru ( 0.000000, 0.000000, 0.000002) 54 Ru ( 0.000000, 0.000000, -0.000001) 55 Ru ( 0.000000, 0.000000, -0.000015) 56 Ru ( 0.000000, 0.000000, 0.000002) 57 Ru ( 0.000000, 0.000000, -0.000002) 58 Ru ( 0.000000, 0.000000, 0.000002) 59 Ru ( 0.000000, 0.000000, -0.000005) 60 Ru ( 0.000000, 0.000000, 0.000002) 61 Ru ( 0.000000, 0.000000, 0.000002) 62 Ru ( 0.000000, 0.000000, -0.000010) 63 Ru ( 0.000000, 0.000000, 0.000002) 64 Ru ( 0.000000, 0.000000, -0.000002) 65 Ru ( 0.000000, 0.000000, 0.000002) 66 Ru ( 0.000000, 0.000000, -0.000007) 67 Ru ( 0.000000, 0.000000, 0.000002) 68 Ru ( 0.000000, 0.000000, -0.000004) 69 O ( 0.000000, 0.000000, -0.000000) 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, 0.000007) 74 Ni ( 0.000000, 0.000000, 0.000008) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +395.909159 Potential: -559.758839 External: +0.000000 XC: -397.057372 Entropy (-ST): -0.421403 Local: +25.325359 -------------------------- Free energy: -536.003096 Extrapolated: -535.792395 Dipole-layer corrected work functions: 5.703334, 5.783802 eV Spin contamination: 0.000055 electrons Fermi level: -5.74357 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.81762 0.27158 -5.81762 0.27158 0 347 -5.80216 0.25450 -5.80216 0.25450 0 348 -5.79815 0.24957 -5.79815 0.24957 0 349 -5.69103 0.08636 -5.69103 0.08636 1 346 -5.83406 0.28645 -5.83406 0.28645 1 347 -5.81009 0.26364 -5.81010 0.26364 1 348 -5.73250 0.14830 -5.73251 0.14831 1 349 -5.70184 0.10090 -5.70185 0.10090 No gap Forces in eV/Ang: 0 O -0.00396 0.04016 -0.34564 1 O 0.00241 -0.00467 0.47190 2 O -0.45427 0.00005 -0.68402 3 O 0.45601 0.00056 -0.68264 4 O 0.00037 -0.00662 0.01961 5 O -0.02567 0.06601 0.34033 6 O 0.01488 0.00104 -0.02484 7 O -0.01653 -0.00052 -0.04396 8 O -0.01033 -0.01429 -0.03325 9 O 0.00014 -0.00174 -0.01497 10 O -0.01000 0.00367 0.00881 11 O 0.03001 0.00203 0.00653 12 O -0.01232 0.00063 -0.01384 13 O 0.01279 -0.01776 -0.00779 14 O -0.00241 -0.04183 -0.34650 15 O -0.00049 0.00439 0.47046 16 O -0.46350 -0.00316 -0.69218 17 O 0.46349 -0.00416 -0.69034 18 O 0.00340 -0.02247 0.02184 19 O -0.02315 -0.06950 0.33821 20 O -0.01376 -0.01782 -0.04200 21 O 0.01132 -0.01331 -0.05777 22 O -0.00249 -0.01255 -0.02342 23 O 0.00045 0.02714 -0.03892 24 O -0.00699 0.01252 0.00407 25 O 0.00617 -0.02439 -0.00840 26 O -0.00933 -0.00300 -0.02426 27 O -0.00596 -0.00759 0.00109 28 O 0.01052 0.04035 -0.00370 29 O -0.00410 -0.00025 -0.33744 30 O 0.00194 -0.00090 0.50365 31 O -0.46303 0.00312 -0.69165 32 O 0.46446 0.00371 -0.69017 33 O -0.00615 0.02499 0.02720 34 O -0.02123 -0.00506 0.57373 35 O -0.01517 0.01547 -0.04255 36 O 0.01092 0.01266 -0.05729 37 O 0.01746 -0.01226 -0.01489 38 O -0.00862 -0.03514 -0.00321 39 O -0.01393 -0.00539 0.00301 40 O 0.00554 0.02876 -0.00500 41 O -0.04440 0.00204 -0.00696 42 O 0.07471 0.05619 0.00508 43 O -0.07333 0.00270 0.00771 44 O 0.00009 0.00806 1.36333 45 O -0.00141 -0.00689 1.36170 46 O 0.00254 0.00019 1.37286 47 Ru 0.00134 0.01288 1.70817 48 Ru -0.00146 -0.00128 -2.31333 49 Ru -0.00268 -0.07305 0.36287 50 Ru 0.01714 -0.00002 -0.36082 51 Ru -0.00947 0.01239 -0.00576 52 Ru -0.00256 -0.00902 0.01080 53 Ru -0.02890 -0.04370 0.01930 54 Ru 0.01744 0.00903 0.01295 55 Ru 0.00131 -0.01262 1.70830 56 Ru -0.00232 0.01859 -2.28671 57 Ru 0.00123 0.08030 0.36948 58 Ru 0.01397 0.06403 -0.34678 59 Ru -0.01400 -0.00429 -0.01476 60 Ru 0.00058 0.01403 0.01075 61 Ru -0.01683 0.02765 0.00305 62 Ru -0.00195 -0.00040 1.72778 63 Ru -0.00803 -0.01746 -2.29058 64 Ru -0.01519 -0.01050 0.36230 65 Ru 0.01638 -0.06202 -0.35139 66 Ru 0.01332 -0.00036 0.01669 67 Ru 0.00235 -0.00215 0.04279 68 Ru 0.05408 -0.01097 0.00319 69 O -0.09109 -0.00178 0.03051 70 O 0.00159 -0.00276 0.00525 71 O 0.00722 0.01565 -0.03985 72 O -0.01960 -0.03536 -0.01301 73 Ni 0.00110 0.02748 -0.05045 74 Ni -0.01304 0.01531 -0.02021 75 O 0.08310 0.01266 -0.03973 76 H -0.01580 0.00398 0.01990 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.192594 -0.000219 20.169965 ( 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 0.012711 0.033160 23.356130 ( 0.0000, 0.0000, 0.0000) 9 O 3.180909 0.015595 22.704579 ( 0.0000, 0.0000, 0.0000) 10 O 1.235327 1.553426 21.407590 ( 0.0000, 0.0000, 0.0000) 11 O 5.144257 1.553002 21.416954 ( 0.0000, 0.0000, 0.0000) 12 O 0.001794 0.075950 25.800148 ( 0.0000, 0.0000, 0.0000) 13 O 4.429474 1.555579 24.658409 ( 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 3.191882 3.108672 20.170676 ( 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 0.012237 3.073502 23.355712 ( 0.0000, 0.0000, 0.0000) 23 O 3.181821 3.086851 22.705651 ( 0.0000, 0.0000, 0.0000) 24 O 1.242671 4.651819 21.412963 ( 0.0000, 0.0000, 0.0000) 25 O 5.139216 4.651243 21.417960 ( 0.0000, 0.0000, 0.0000) 26 O 0.014087 3.031271 25.799499 ( 0.0000, 0.0000, 0.0000) 27 O 4.430290 4.630611 24.564017 ( 0.0000, 0.0000, 0.0000) 28 O 1.974079 4.669025 24.632410 ( 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 3.192656 6.215447 20.171803 ( 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 0.009505 6.217806 23.319174 ( 0.0000, 0.0000, 0.0000) 38 O 3.184395 6.217498 22.680213 ( 0.0000, 0.0000, 0.0000) 39 O 1.242978 7.781612 21.413063 ( 0.0000, 0.0000, 0.0000) 40 O 5.139349 7.782171 21.417276 ( 0.0000, 0.0000, 0.0000) 41 O -0.056260 6.210789 25.691532 ( 0.0000, 0.0000, 0.0000) 42 O 4.423549 7.800399 24.565751 ( 0.0000, 0.0000, 0.0000) 43 O 1.978506 7.770563 24.661253 ( 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 -0.005360 -0.004278 21.434140 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.185016 1.552659 21.455658 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210241 -0.029821 24.882551 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008360 1.553725 24.703353 ( 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 -0.005475 3.111778 21.433695 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190110 4.651752 21.439098 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214325 3.139994 24.866824 ( 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 -0.009778 6.216930 21.451338 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190793 7.782330 21.442450 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.191004 6.221511 24.683633 ( 0.0000, 0.0000, 0.0000) 69 O 3.419578 6.182065 26.578002 ( 0.0000, 0.0000, 0.0000) 70 O 3.229493 3.083286 26.560115 ( 0.0000, 0.0000, 0.0000) 71 O 3.237665 0.026489 26.575494 ( 0.0000, 0.0000, 0.0000) 72 O 1.986980 1.552407 24.671379 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.002183 7.756173 24.573091 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.000836 4.671716 24.568186 ( 0.0000, 0.0000, 1.1000) 75 O 2.284820 6.223067 27.422405 ( 0.0000, 0.0000, 0.0000) 76 H 2.728754 6.144890 28.296225 ( 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 05:09:39 -3.20 +inf -538.336767 2 1 -0.0001 iter: 2 05:10:41 -1.78 -1.86 -582.496264 37 1 +0.0000 iter: 3 05:11:42 -2.21 -1.32 -537.766186 3 1 -0.0000 iter: 4 05:12:42 -2.60 -2.01 -536.088209 4 1 -0.0000 iter: 5 05:13:43 -2.58 -2.41 -536.240736 3 1 -0.0000 iter: 6 05:14:44 -3.69 -2.25 -535.815498 3 1 -0.0000 iter: 7 05:15:45 -4.52 -3.09 -535.811879 2 1 -0.0000 iter: 8 05:16:46 -4.45 -3.15 -535.797601 3 1 -0.0000 iter: 9 05:17:47 -4.97 -3.32 -535.795172 2 1 -0.0000 iter: 10 05:18:48 -5.23 -3.53 -535.794953 2 1 -0.0000 iter: 11 05:19:49 -5.44 -3.50 -535.793960 2 1 -0.0000 iter: 12 05:20:50 -6.01 -3.72 -535.793874 2 1 -0.0000 iter: 13 05:21:51 -5.92 -3.81 -535.794055 2 1 -0.0000 iter: 14 05:22:52 -6.22 -3.81 -535.793926 2 1 -0.0000 iter: 15 05:23:52 -6.32 -3.92 -535.793875 2 1 -0.0000 iter: 16 05:24:53 -6.42 -3.92 -535.793676 2 1 -0.0000 iter: 17 05:25:54 -6.75 -4.08 -535.793604 2 1 -0.0000 Converged after 17 iterations. Dipole moment: (-57.754135, -57.838706, -0.023885) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000020) 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, -0.000001) 3 O ( 0.000000, 0.000000, -0.000001) 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, -0.000001) 17 O ( 0.000000, 0.000000, -0.000001) 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, -0.000001) 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, -0.000000) 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, -0.000000) 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, -0.000008) 48 Ru ( 0.000000, 0.000000, -0.000000) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000001) 52 Ru ( 0.000000, 0.000000, 0.000001) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, 0.000001) 55 Ru ( 0.000000, 0.000000, -0.000008) 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, -0.000002) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, 0.000001) 62 Ru ( 0.000000, 0.000000, -0.000006) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, -0.000003) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 Ru ( 0.000000, 0.000000, -0.000002) 69 O ( 0.000000, 0.000000, 0.000000) 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, 0.000004) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +396.407821 Potential: -560.216512 External: +0.000000 XC: -397.108799 Entropy (-ST): -0.420700 Local: +25.334236 -------------------------- Free energy: -536.003955 Extrapolated: -535.793604 Dipole-layer corrected work functions: 5.706928, 5.779395 eV Spin contamination: 0.000030 electrons Fermi level: -5.74316 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.81693 0.27129 -5.81693 0.27129 0 347 -5.80160 0.25431 -5.80160 0.25431 0 348 -5.79777 0.24960 -5.79777 0.24960 0 349 -5.69035 0.08601 -5.69035 0.08601 1 346 -5.83386 0.28662 -5.83386 0.28662 1 347 -5.80956 0.26350 -5.80956 0.26350 1 348 -5.73219 0.14845 -5.73219 0.14845 1 349 -5.70133 0.10075 -5.70133 0.10075 No gap Forces in eV/Ang: 0 O -0.00387 0.04029 -0.35630 1 O 0.00221 -0.00431 0.47260 2 O -0.45667 0.00003 -0.68777 3 O 0.45843 0.00056 -0.68640 4 O -0.00054 -0.00862 0.03293 5 O -0.02600 0.06530 0.33864 6 O 0.01364 0.00178 -0.02853 7 O -0.01568 0.00021 -0.04658 8 O -0.01109 -0.02697 -0.03982 9 O 0.00302 -0.00454 -0.02431 10 O -0.00234 0.00312 0.00772 11 O 0.03730 0.00437 0.00530 12 O -0.00984 0.01209 -0.03934 13 O 0.00542 -0.02805 -0.00883 14 O -0.00240 -0.04189 -0.35704 15 O -0.00074 0.00418 0.47071 16 O -0.46583 -0.00311 -0.69592 17 O 0.46591 -0.00422 -0.69404 18 O 0.00345 -0.02779 0.02982 19 O -0.02463 -0.06860 0.33991 20 O -0.01241 -0.01797 -0.04501 21 O 0.01049 -0.01316 -0.06111 22 O -0.00483 -0.02002 -0.04857 23 O 0.00016 0.04356 -0.05351 24 O -0.00372 0.02214 0.00568 25 O -0.00039 -0.03606 -0.00662 26 O -0.01549 -0.00991 -0.02034 27 O -0.01813 0.00207 0.00058 28 O 0.03367 0.07076 -0.00790 29 O -0.00439 0.00019 -0.34853 30 O 0.00259 -0.00127 0.50405 31 O -0.46546 0.00310 -0.69535 32 O 0.46694 0.00379 -0.69379 33 O -0.01123 0.03002 0.02529 34 O -0.02022 -0.00390 0.57074 35 O -0.01616 0.01495 -0.04193 36 O 0.01253 0.01183 -0.05739 37 O 0.02811 -0.01900 -0.03966 38 O -0.00711 -0.05046 0.00602 39 O -0.01472 -0.01270 -0.00201 40 O -0.00293 0.04112 -0.00752 41 O -0.04764 -0.03816 -0.00290 42 O 0.10815 0.07116 -0.00637 43 O -0.11218 0.01461 0.00509 44 O 0.00010 0.00778 1.37077 45 O -0.00137 -0.00680 1.36833 46 O 0.00253 0.00034 1.37968 47 Ru 0.00131 0.01291 1.68344 48 Ru -0.00116 -0.00079 -2.32148 49 Ru -0.00193 -0.07619 0.36066 50 Ru 0.01740 -0.00032 -0.36517 51 Ru -0.01416 0.00563 -0.00270 52 Ru -0.01266 -0.01482 -0.02057 53 Ru 0.00326 0.06018 0.06138 54 Ru 0.00988 -0.03292 0.01007 55 Ru 0.00136 -0.01252 1.68349 56 Ru -0.00242 0.01781 -2.29527 57 Ru 0.00217 0.07333 0.36211 58 Ru 0.01359 0.06500 -0.35184 59 Ru -0.02228 -0.01775 -0.00463 60 Ru -0.01237 -0.02208 0.05804 61 Ru 0.01941 0.05292 0.04383 62 Ru -0.00189 -0.00047 1.70197 63 Ru -0.00819 -0.01709 -2.30005 64 Ru -0.01725 -0.00040 0.36102 65 Ru 0.01597 -0.06267 -0.35136 66 Ru 0.04175 -0.00009 0.00696 67 Ru -0.00022 0.04509 -0.01972 68 Ru -0.01832 -0.13239 0.00745 69 O -0.10322 -0.01636 0.04573 70 O 0.00397 -0.00614 -0.00767 71 O 0.00715 0.03816 -0.04884 72 O -0.03178 -0.04880 -0.01451 73 Ni 0.01017 0.04396 -0.04874 74 Ni -0.00852 0.01941 -0.01449 75 O 0.07065 0.00818 -0.05577 76 H -0.01174 0.00547 0.00191 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.193592 -0.003150 20.175625 ( 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 0.015145 0.031785 23.344218 ( 0.0000, 0.0000, 0.0000) 9 O 3.176854 0.012395 22.687494 ( 0.0000, 0.0000, 0.0000) 10 O 1.230609 1.554753 21.408600 ( 0.0000, 0.0000, 0.0000) 11 O 5.156520 1.556929 21.421766 ( 0.0000, 0.0000, 0.0000) 12 O -0.000157 0.080474 25.807832 ( 0.0000, 0.0000, 0.0000) 13 O 4.432781 1.540342 24.657394 ( 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 3.192879 3.099237 20.175775 ( 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 0.016330 3.067963 23.350913 ( 0.0000, 0.0000, 0.0000) 23 O 3.174110 3.102594 22.687120 ( 0.0000, 0.0000, 0.0000) 24 O 1.241069 4.655664 21.412163 ( 0.0000, 0.0000, 0.0000) 25 O 5.142408 4.638946 21.412490 ( 0.0000, 0.0000, 0.0000) 26 O 0.010153 3.029456 25.799757 ( 0.0000, 0.0000, 0.0000) 27 O 4.426008 4.626925 24.563814 ( 0.0000, 0.0000, 0.0000) 28 O 1.977313 4.692740 24.633297 ( 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 3.189292 6.227937 20.179114 ( 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 0.005615 6.213447 23.314043 ( 0.0000, 0.0000, 0.0000) 38 O 3.179271 6.203362 22.678262 ( 0.0000, 0.0000, 0.0000) 39 O 1.238512 7.778335 21.409389 ( 0.0000, 0.0000, 0.0000) 40 O 5.142647 7.792999 21.410796 ( 0.0000, 0.0000, 0.0000) 41 O -0.066036 6.200617 25.714462 ( 0.0000, 0.0000, 0.0000) 42 O 4.454738 7.823924 24.557156 ( 0.0000, 0.0000, 0.0000) 43 O 1.947512 7.765831 24.670999 ( 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 -0.006872 -0.001580 21.433035 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183163 1.552053 21.452791 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200230 -0.050157 24.880504 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015996 1.556585 24.715868 ( 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 -0.007502 3.111273 21.430434 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191604 4.657393 21.435620 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.209007 3.139739 24.865623 ( 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 -0.003118 6.215922 21.453526 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193420 7.778686 21.452533 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204499 6.229978 24.677592 ( 0.0000, 0.0000, 0.0000) 69 O 3.410200 6.187584 26.572530 ( 0.0000, 0.0000, 0.0000) 70 O 3.232561 3.086207 26.562367 ( 0.0000, 0.0000, 0.0000) 71 O 3.237943 0.026478 26.567161 ( 0.0000, 0.0000, 0.0000) 72 O 1.979297 1.534467 24.673276 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.001472 7.761207 24.569336 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.005682 4.681370 24.570141 ( 0.0000, 0.0000, 1.1000) 75 O 2.304614 6.223694 27.415766 ( 0.0000, 0.0000, 0.0000) 76 H 2.722076 6.143626 28.309888 ( 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 05:28:11 -1.58 +inf -537.571192 3 1 -0.0000 iter: 2 05:29:12 -1.77 -1.93 -568.863704 4 1 -0.0000 iter: 3 05:30:12 -2.16 -1.36 -536.969000 4 1 -0.0000 iter: 4 05:31:13 -2.60 -2.08 -535.925500 3 1 -0.0000 iter: 5 05:32:13 -2.90 -2.46 -535.784496 3 1 -0.0000 iter: 6 05:33:14 -3.65 -2.70 -535.759565 3 1 -0.0000 iter: 7 05:34:15 -4.02 -2.80 -535.744905 3 1 -0.0000 iter: 8 05:35:16 -3.94 -2.88 -535.776449 3 1 -0.0000 iter: 9 05:36:17 -4.44 -2.64 -535.731409 3 1 -0.0000 iter: 10 05:37:18 -4.67 -3.01 -535.730501 2 1 -0.0000 iter: 11 05:38:20 -4.55 -2.96 -535.724191 3 1 -0.0000 iter: 12 05:39:20 -4.64 -3.09 -535.722567 3 1 -0.0000 iter: 13 05:40:21 -4.64 -3.14 -535.719428 3 1 -0.0000 iter: 14 05:41:23 -4.12 -3.24 -535.717918 3 1 -0.0000 iter: 15 05:42:26 -4.62 -3.38 -535.718745 3 1 -0.0000 iter: 16 05:43:27 -4.62 -3.27 -535.719077 3 1 -0.0000 iter: 17 05:44:28 -4.77 -3.28 -535.717714 2 1 -0.0000 iter: 18 05:45:29 -5.01 -3.52 -535.717798 2 1 -0.0000 iter: 19 05:46:30 -5.13 -3.51 -535.717943 2 1 +0.0000 iter: 20 05:47:31 -5.76 -3.47 -535.717578 2 1 -0.0000 iter: 21 05:48:32 -5.91 -3.64 -535.717427 2 1 -0.0000 iter: 22 05:49:33 -5.80 -3.70 -535.717341 2 1 -0.0000 iter: 23 05:50:33 -5.82 -3.76 -535.717157 2 1 -0.0000 iter: 24 05:51:35 -6.38 -3.75 -535.717817 2 1 -0.0000 iter: 25 05:52:36 -6.05 -3.57 -535.717006 2 1 -0.0000 iter: 26 05:53:37 -5.88 -3.82 -535.716829 2 1 -0.0000 iter: 27 05:54:38 -5.84 -3.89 -535.716718 2 1 -0.0000 iter: 28 05:55:39 -6.06 -3.88 -535.717054 2 1 -0.0000 iter: 29 05:56:39 -6.09 -3.77 -535.716568 2 1 -0.0000 iter: 30 05:57:40 -5.86 -4.10 -535.716556 2 1 -0.0000 iter: 31 05:58:41 -6.00 -4.14 -535.716516 2 1 -0.0000 Converged after 31 iterations. Dipole moment: (-57.355826, -56.371512, 0.002373) |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, 0.000001) 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, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000004) 48 Ru ( 0.000000, 0.000000, -0.000000) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000001) 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, 0.000003) 55 Ru ( 0.000000, 0.000000, -0.000004) 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, -0.000002) 60 Ru ( 0.000000, 0.000000, 0.000000) 61 Ru ( 0.000000, 0.000000, 0.000001) 62 Ru ( 0.000000, 0.000000, -0.000003) 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, -0.000001) 69 O ( 0.000000, 0.000000, 0.000000) 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, 0.000001) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +397.412696 Potential: -560.881117 External: +0.000000 XC: -397.387379 Entropy (-ST): -0.426871 Local: +25.352719 -------------------------- Free energy: -535.929952 Extrapolated: -535.716516 Dipole-layer corrected work functions: 5.706694, 5.699496 eV Spin contamination: 0.000019 electrons Fermi level: -5.70310 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.77489 0.26927 -5.77489 0.26927 0 347 -5.76044 0.25298 -5.76044 0.25298 0 348 -5.75370 0.24447 -5.75370 0.24447 0 349 -5.64969 0.08526 -5.64969 0.08526 1 346 -5.78938 0.28295 -5.78938 0.28295 1 347 -5.76751 0.26129 -5.76751 0.26129 1 348 -5.69153 0.14748 -5.69154 0.14749 1 349 -5.66090 0.10023 -5.66090 0.10023 No gap Forces in eV/Ang: 0 O -0.00326 0.04541 -0.35320 1 O 0.00125 -0.00287 0.47987 2 O -0.45305 0.00002 -0.68920 3 O 0.45268 0.00090 -0.68753 4 O -0.00616 -0.00254 -0.00746 5 O -0.02916 0.09465 0.32299 6 O 0.01332 0.00107 -0.02836 7 O -0.01365 -0.00196 -0.04481 8 O 0.00919 0.09657 0.21429 9 O 0.02407 0.03567 0.26054 10 O 0.12724 -0.00538 -0.03598 11 O -0.31985 -0.02932 -0.07033 12 O 0.00702 0.01964 -0.08348 13 O -0.21274 0.12784 -0.02227 14 O -0.00094 -0.04083 -0.35071 15 O -0.00148 -0.00488 0.47632 16 O -0.46173 -0.00206 -0.69711 17 O 0.46235 -0.00306 -0.69551 18 O -0.00015 0.13062 -0.06945 19 O -0.02776 -0.07040 0.30671 20 O -0.01855 -0.01896 -0.03153 21 O 0.01463 -0.01037 -0.04820 22 O -0.01731 0.11473 0.08559 23 O 0.08037 -0.17545 0.17577 24 O 0.06403 -0.04918 -0.02970 25 O -0.10556 0.23974 0.04697 26 O 0.01891 0.10198 0.09214 27 O 0.02807 0.05931 0.00769 28 O 0.07908 -0.23850 0.01280 29 O -0.00309 0.00018 -0.33630 30 O 0.00733 0.00147 0.52163 31 O -0.46121 0.00237 -0.69809 32 O 0.46313 0.00279 -0.69671 33 O 0.05990 -0.13613 -0.18501 34 O -0.00713 -0.00458 0.58360 35 O -0.01553 0.01593 -0.04961 36 O 0.00984 0.01076 -0.06630 37 O 0.02028 0.10148 0.07286 38 O 0.12875 0.19064 0.16658 39 O 0.10978 0.03739 0.04141 40 O -0.08365 -0.20935 0.09400 41 O 0.06090 0.16396 -0.31062 42 O -0.50060 -0.39114 -0.01488 43 O 0.52488 -0.02977 -0.11235 44 O -0.00069 0.00535 1.35461 45 O -0.00069 -0.00716 1.34006 46 O 0.00511 0.00296 1.35624 47 Ru 0.00092 0.01464 1.70761 48 Ru 0.00144 0.01084 -2.31616 49 Ru 0.00106 -0.10020 0.40218 50 Ru 0.01873 -0.01229 -0.38189 51 Ru 0.06190 -0.06381 -0.04968 52 Ru 0.05517 0.01429 -0.08753 53 Ru 0.17832 0.49715 -0.10562 54 Ru -0.22780 -0.23471 -0.20831 55 Ru 0.00132 -0.01427 1.70623 56 Ru -0.00588 0.01285 -2.29354 57 Ru 0.00869 0.05264 0.36601 58 Ru 0.01019 0.08197 -0.37532 59 Ru 0.10026 -0.01979 0.05074 60 Ru -0.07274 -0.16429 -0.00212 61 Ru 0.12446 -0.01717 0.04882 62 Ru -0.00196 -0.00056 1.72250 63 Ru -0.00981 -0.02164 -2.30733 64 Ru -0.03333 0.05144 0.38349 65 Ru 0.01437 -0.07756 -0.35198 66 Ru -0.06789 0.00672 -0.11755 67 Ru -0.07857 0.13693 -0.29384 68 Ru -0.37929 -0.25657 -0.04155 69 O 0.57900 -0.05239 -0.01525 70 O -0.05354 -0.02710 -0.16167 71 O -0.03269 -0.01376 0.18793 72 O 0.18816 0.16165 0.01203 73 Ni -0.02844 -0.05293 0.16726 74 Ni 0.07528 -0.12816 0.01245 75 O -0.56428 0.00834 0.45135 76 H 0.04782 0.00792 -0.36028 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.192674 -0.000606 20.170840 ( 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 0.012754 0.032926 23.354654 ( 0.0000, 0.0000, 0.0000) 9 O 3.180552 0.015291 22.703152 ( 0.0000, 0.0000, 0.0000) 10 O 1.234897 1.553611 21.407789 ( 0.0000, 0.0000, 0.0000) 11 O 5.145554 1.553371 21.417417 ( 0.0000, 0.0000, 0.0000) 12 O 0.001360 0.076424 25.800453 ( 0.0000, 0.0000, 0.0000) 13 O 4.429657 1.554042 24.658076 ( 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 3.192031 3.107534 20.171429 ( 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 0.012551 3.072950 23.354938 ( 0.0000, 0.0000, 0.0000) 23 O 3.181228 3.088559 22.703479 ( 0.0000, 0.0000, 0.0000) 24 O 1.242461 4.652357 21.412877 ( 0.0000, 0.0000, 0.0000) 25 O 5.139467 4.649975 21.417320 ( 0.0000, 0.0000, 0.0000) 26 O 0.013580 3.031243 25.799162 ( 0.0000, 0.0000, 0.0000) 27 O 4.429825 4.630238 24.564000 ( 0.0000, 0.0000, 0.0000) 28 O 1.974642 4.671654 24.632424 ( 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 3.192334 6.216883 20.172720 ( 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 0.009479 6.217296 23.318577 ( 0.0000, 0.0000, 0.0000) 38 O 3.184002 6.215838 22.680271 ( 0.0000, 0.0000, 0.0000) 39 O 1.242436 7.781237 21.412848 ( 0.0000, 0.0000, 0.0000) 40 O 5.139616 7.783407 21.416721 ( 0.0000, 0.0000, 0.0000) 41 O -0.058017 6.210179 25.692978 ( 0.0000, 0.0000, 0.0000) 42 O 4.427053 7.803099 24.565037 ( 0.0000, 0.0000, 0.0000) 43 O 1.975105 7.770167 24.662106 ( 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 -0.005514 -0.003951 21.433774 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184963 1.552476 21.455628 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209013 -0.031777 24.882335 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008975 1.553902 24.704244 ( 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 -0.005673 3.111710 21.433127 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190157 4.652329 21.438755 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213592 3.140186 24.866797 ( 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 -0.009263 6.216849 21.451621 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190915 7.782034 21.443905 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192767 6.222220 24.683007 ( 0.0000, 0.0000, 0.0000) 69 O 3.418244 6.182490 26.577734 ( 0.0000, 0.0000, 0.0000) 70 O 3.229703 3.083413 26.560135 ( 0.0000, 0.0000, 0.0000) 71 O 3.237784 0.026778 26.574377 ( 0.0000, 0.0000, 0.0000) 72 O 1.986102 1.550329 24.671271 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.001908 7.756977 24.572004 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.001419 4.672678 24.567939 ( 0.0000, 0.0000, 1.1000) 75 O 2.287031 6.223437 27.421806 ( 0.0000, 0.0000, 0.0000) 76 H 2.727885 6.144863 28.297459 ( 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 06:00:57 -1.70 +inf -537.008291 2 1 -0.0000 iter: 2 06:01:59 -1.94 -2.06 -556.395952 3 1 -0.0000 iter: 3 06:03:00 -2.14 -1.44 -537.686037 3 1 -0.0000 iter: 4 06:04:02 -3.11 -1.99 -535.955844 3 1 -0.0000 iter: 5 06:05:02 -3.90 -2.60 -535.898093 3 1 -0.0000 iter: 6 06:06:03 -3.79 -2.67 -535.887405 2 1 -0.0000 iter: 7 06:07:04 -4.02 -2.58 -535.914293 3 1 -0.0000 iter: 8 06:08:04 -3.91 -2.59 -535.817804 3 1 -0.0000 iter: 9 06:09:05 -4.10 -2.89 -535.807615 3 1 -0.0000 iter: 10 06:10:06 -4.38 -3.03 -535.804779 3 1 -0.0000 iter: 11 06:11:08 -4.64 -3.08 -535.805155 3 1 +0.0000 iter: 12 06:12:09 -4.97 -3.01 -535.801791 3 1 +0.0000 iter: 13 06:13:10 -4.52 -3.10 -535.801706 3 1 +0.0000 iter: 14 06:14:11 -4.57 -3.06 -535.799748 3 1 +0.0000 iter: 15 06:15:12 -4.51 -3.11 -535.795001 3 1 +0.0000 iter: 16 06:16:13 -4.58 -3.40 -535.795066 3 1 +0.0000 iter: 17 06:17:14 -4.85 -3.36 -535.794278 3 1 +0.0000 iter: 18 06:18:16 -5.56 -3.42 -535.793600 2 1 +0.0000 iter: 19 06:19:17 -5.15 -3.58 -535.793005 2 1 +0.0000 iter: 20 06:20:17 -5.29 -3.62 -535.792933 2 1 +0.0000 iter: 21 06:21:18 -5.68 -3.69 -535.793355 2 1 +0.0000 iter: 22 06:22:19 -6.08 -3.62 -535.792898 2 1 +0.0000 iter: 23 06:23:20 -6.16 -3.79 -535.793035 2 1 +0.0000 iter: 24 06:24:21 -6.21 -3.91 -535.793062 2 1 +0.0000 iter: 25 06:25:22 -6.36 -3.94 -535.793164 2 1 -0.0000 iter: 26 06:26:23 -6.38 -3.99 -535.793289 2 1 -0.0000 iter: 27 06:27:24 -6.53 -3.74 -535.793153 2 1 -0.0000 iter: 28 06:28:25 -6.65 -4.12 -535.793157 2 1 -0.0000 Converged after 28 iterations. Dipole moment: (-57.633993, -57.710725, -0.020004) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000006) 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, -0.000003) 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, -0.000002) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, 0.000008) 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, 0.000000) 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, -0.000003) 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, -0.000000) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, -0.000000) 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, -0.000001) 75 O ( 0.000000, 0.000000, 0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +395.797805 Potential: -559.576870 External: +0.000000 XC: -397.124444 Entropy (-ST): -0.421803 Local: +25.321254 -------------------------- Free energy: -536.004058 Extrapolated: -535.793157 Dipole-layer corrected work functions: 5.706671, 5.767360 eV Spin contamination: 0.000019 electrons Fermi level: -5.73702 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.81052 0.27103 -5.81052 0.27103 0 347 -5.79506 0.25383 -5.79506 0.25383 0 348 -5.79194 0.24999 -5.79194 0.24999 0 349 -5.68471 0.08666 -5.68471 0.08666 1 346 -5.82748 0.28643 -5.82748 0.28643 1 347 -5.80251 0.26250 -5.80251 0.26250 1 348 -5.72538 0.14737 -5.72538 0.14737 1 349 -5.69506 0.10057 -5.69506 0.10058 No gap Forces in eV/Ang: 0 O -0.00374 0.04088 -0.34989 1 O 0.00223 -0.00443 0.47590 2 O -0.45246 0.00004 -0.68911 3 O 0.45398 0.00054 -0.68766 4 O -0.00388 -0.00366 0.01754 5 O -0.02512 0.06739 0.33610 6 O 0.01412 0.00123 -0.02744 7 O -0.01654 -0.00028 -0.04412 8 O -0.01107 -0.00517 0.00238 9 O 0.00775 0.00216 0.04313 10 O 0.01833 0.00118 0.00457 11 O -0.00944 -0.00238 -0.00176 12 O -0.00620 0.00391 -0.02819 13 O -0.02127 0.00891 0.00331 14 O -0.00192 -0.04256 -0.35023 15 O -0.00087 0.00346 0.47294 16 O -0.46162 -0.00300 -0.69753 17 O 0.46177 -0.00409 -0.69577 18 O -0.00134 0.00484 0.01229 19 O -0.02350 -0.06724 0.33401 20 O -0.01417 -0.01701 -0.03973 21 O 0.01232 -0.01361 -0.05613 22 O -0.00673 -0.00262 -0.02059 23 O 0.01258 -0.00468 0.01625 24 O 0.00409 0.00291 0.00035 25 O -0.01445 0.00852 0.00240 26 O -0.00706 0.00469 -0.00084 27 O -0.00075 0.01387 0.00724 28 O 0.02314 0.01426 -0.00804 29 O -0.00454 0.00077 -0.34039 30 O 0.00284 -0.00089 0.50868 31 O -0.46129 0.00305 -0.69682 32 O 0.46284 0.00369 -0.69532 33 O -0.00339 -0.00429 0.00096 34 O -0.02158 -0.00477 0.57417 35 O -0.01438 0.01436 -0.04299 36 O 0.01089 0.01267 -0.05906 37 O 0.02025 -0.00676 -0.02831 38 O 0.01746 0.00174 0.01727 39 O 0.00507 0.00134 0.00649 40 O -0.01629 -0.00056 0.01128 41 O -0.04012 -0.01008 -0.03417 42 O -0.00106 -0.02204 0.00393 43 O 0.00525 0.00951 -0.01736 44 O -0.00002 0.00757 1.35185 45 O -0.00148 -0.00684 1.34848 46 O 0.00272 0.00066 1.36047 47 Ru 0.00121 0.01303 1.70462 48 Ru -0.00084 0.00058 -2.32331 49 Ru -0.00213 -0.07795 0.35831 50 Ru 0.01815 -0.00138 -0.37156 51 Ru -0.01382 0.00372 0.00526 52 Ru -0.01997 -0.00866 -0.03384 53 Ru 0.01791 0.08517 0.02874 54 Ru 0.00226 -0.03189 0.00672 55 Ru 0.00131 -0.01281 1.70438 56 Ru -0.00263 0.01728 -2.29732 57 Ru 0.00223 0.07058 0.35835 58 Ru 0.01282 0.06819 -0.35497 59 Ru -0.02154 -0.02148 0.00194 60 Ru -0.01511 -0.03335 0.06230 61 Ru 0.03731 0.04535 0.02458 62 Ru -0.00198 -0.00033 1.72354 63 Ru -0.00825 -0.01770 -2.30305 64 Ru -0.01705 0.00436 0.35419 65 Ru 0.01534 -0.06620 -0.35553 66 Ru 0.04547 -0.00257 -0.00384 67 Ru -0.00099 0.05274 -0.03443 68 Ru -0.05686 -0.15023 0.00393 69 O -0.02786 -0.01577 0.03607 70 O -0.00397 -0.01131 -0.00910 71 O 0.00129 0.02427 -0.00397 72 O 0.00435 0.01513 -0.00710 73 Ni 0.00834 0.04360 -0.02639 74 Ni -0.00441 0.00813 -0.00695 75 O -0.00051 0.00539 -0.02744 76 H 0.01864 0.00385 -0.02499 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.192545 -0.000467 20.170739 ( 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 0.012379 0.032921 23.355086 ( 0.0000, 0.0000, 0.0000) 9 O 3.180851 0.015452 22.704758 ( 0.0000, 0.0000, 0.0000) 10 O 1.235303 1.553577 21.407861 ( 0.0000, 0.0000, 0.0000) 11 O 5.145055 1.553125 21.417172 ( 0.0000, 0.0000, 0.0000) 12 O 0.001250 0.076113 25.799685 ( 0.0000, 0.0000, 0.0000) 13 O 4.429266 1.555085 24.658054 ( 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 3.191947 3.107968 20.171338 ( 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 0.012217 3.073217 23.354922 ( 0.0000, 0.0000, 0.0000) 23 O 3.181847 3.087619 22.704700 ( 0.0000, 0.0000, 0.0000) 24 O 1.242479 4.652239 21.412876 ( 0.0000, 0.0000, 0.0000) 25 O 5.139199 4.650643 21.417541 ( 0.0000, 0.0000, 0.0000) 26 O 0.013733 3.031442 25.798818 ( 0.0000, 0.0000, 0.0000) 27 O 4.430154 4.630571 24.564083 ( 0.0000, 0.0000, 0.0000) 28 O 1.974532 4.670571 24.632221 ( 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 3.192506 6.216233 20.172547 ( 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 0.009988 6.217332 23.318655 ( 0.0000, 0.0000, 0.0000) 38 O 3.184555 6.216622 22.680548 ( 0.0000, 0.0000, 0.0000) 39 O 1.242609 7.781413 21.413227 ( 0.0000, 0.0000, 0.0000) 40 O 5.139274 7.782925 21.417250 ( 0.0000, 0.0000, 0.0000) 41 O -0.058414 6.210972 25.690963 ( 0.0000, 0.0000, 0.0000) 42 O 4.425425 7.801766 24.565790 ( 0.0000, 0.0000, 0.0000) 43 O 1.976802 7.770570 24.661255 ( 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 -0.005552 -0.004015 21.433771 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184961 1.552420 21.456010 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209367 -0.030546 24.882467 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008669 1.554016 24.703394 ( 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 -0.005762 3.111689 21.433070 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190008 4.652003 21.439213 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213826 3.140356 24.866822 ( 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 -0.009601 6.216886 21.451585 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190736 7.782342 21.443976 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192333 6.221417 24.683421 ( 0.0000, 0.0000, 0.0000) 69 O 3.418297 6.182095 26.578186 ( 0.0000, 0.0000, 0.0000) 70 O 3.229425 3.082993 26.560017 ( 0.0000, 0.0000, 0.0000) 71 O 3.237859 0.027059 26.574684 ( 0.0000, 0.0000, 0.0000) 72 O 1.986441 1.551516 24.670871 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.002162 7.757190 24.571361 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.001335 4.672233 24.567418 ( 0.0000, 0.0000, 1.1000) 75 O 2.286117 6.223685 27.421637 ( 0.0000, 0.0000, 0.0000) 76 H 2.728367 6.145023 28.296803 ( 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 06:30:40 -3.96 +inf -535.817606 3 1 -0.0000 iter: 2 06:31:41 -3.82 -2.89 -536.239485 3 1 -0.0000 iter: 3 06:32:42 -4.03 -2.24 -535.795862 3 1 -0.0000 iter: 4 06:33:42 -4.60 -3.42 -535.794025 2 1 -0.0000 iter: 5 06:34:43 -5.42 -3.74 -535.793939 2 1 -0.0000 iter: 6 06:35:45 -5.58 -3.81 -535.793595 2 1 -0.0000 iter: 7 06:36:45 -5.86 -4.03 -535.793640 2 1 -0.0000 iter: 8 06:37:46 -6.01 -4.08 -535.793995 2 1 -0.0000 Converged after 8 iterations. Dipole moment: (-57.562176, -57.809872, -0.022884) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000013) 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, 0.000004) 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, 0.000000) 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, 0.000003) 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, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000003) 48 Ru ( 0.000000, 0.000000, -0.000007) 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, 0.000016) 55 Ru ( 0.000000, 0.000000, -0.000003) 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, -0.000000) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, -0.000004) 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, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000000) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, 0.000000) 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, -0.000003) 74 Ni ( 0.000000, 0.000000, -0.000003) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +396.150587 Potential: -559.922932 External: +0.000000 XC: -397.140116 Entropy (-ST): -0.421581 Local: +25.329256 -------------------------- Free energy: -536.004786 Extrapolated: -535.793995 Dipole-layer corrected work functions: 5.703327, 5.772754 eV Spin contamination: 0.000034 electrons Fermi level: -5.73804 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.81146 0.27094 -5.81147 0.27094 0 347 -5.79681 0.25470 -5.79681 0.25470 0 348 -5.79074 0.24718 -5.79074 0.24718 0 349 -5.68442 0.08499 -5.68442 0.08499 1 346 -5.82734 0.28548 -5.82734 0.28548 1 347 -5.80541 0.26456 -5.80541 0.26456 1 348 -5.72786 0.14976 -5.72786 0.14976 1 349 -5.69654 0.10122 -5.69654 0.10122 No gap Forces in eV/Ang: 0 O -0.00409 0.04165 -0.34560 1 O 0.00202 -0.00448 0.47531 2 O -0.45039 -0.00006 -0.68499 3 O 0.45209 0.00049 -0.68364 4 O -0.00621 -0.00596 0.01417 5 O -0.02611 0.06761 0.33986 6 O 0.01463 0.00128 -0.02201 7 O -0.01624 -0.00044 -0.04046 8 O -0.01866 0.00743 0.03493 9 O 0.01197 0.01792 0.09235 10 O 0.02250 0.00074 0.00602 11 O -0.03870 -0.01423 -0.01086 12 O -0.00864 -0.01695 -0.04533 13 O -0.03062 0.03008 0.00488 14 O -0.00229 -0.04194 -0.34615 15 O -0.00088 0.00373 0.47361 16 O -0.45985 -0.00299 -0.69316 17 O 0.45995 -0.00400 -0.69129 18 O -0.00286 0.02771 0.01153 19 O -0.02456 -0.06990 0.33637 20 O -0.01409 -0.01788 -0.03746 21 O 0.01148 -0.01277 -0.05283 22 O -0.01534 0.01458 -0.00211 23 O 0.02591 -0.03710 0.05426 24 O 0.01051 -0.01496 0.00469 25 O -0.01635 0.04067 0.00898 26 O -0.00377 0.02917 -0.00658 27 O 0.00465 0.02333 0.00557 28 O 0.01500 -0.02482 -0.00845 29 O -0.00407 -0.00071 -0.33636 30 O 0.00217 -0.00111 0.50947 31 O -0.45934 0.00312 -0.69287 32 O 0.46085 0.00368 -0.69136 33 O -0.00276 -0.02456 -0.01397 34 O -0.01672 -0.00275 0.58092 35 O -0.01576 0.01510 -0.03874 36 O 0.01130 0.01184 -0.05374 37 O 0.02926 0.01502 0.00159 38 O 0.01865 0.02407 0.03066 39 O 0.01976 0.01959 0.01823 40 O -0.01480 -0.02545 0.02189 41 O -0.03664 0.05871 -0.08882 42 O -0.05373 -0.07006 0.02151 43 O 0.07627 0.00626 -0.01700 44 O -0.00018 0.00781 1.36815 45 O -0.00150 -0.00665 1.36462 46 O 0.00311 0.00034 1.37645 47 Ru 0.00124 0.01310 1.70243 48 Ru -0.00095 -0.00021 -2.30253 49 Ru -0.00193 -0.07898 0.37429 50 Ru 0.01732 -0.00195 -0.36241 51 Ru -0.00129 0.00177 -0.01212 52 Ru -0.00226 -0.00493 -0.01754 53 Ru -0.00753 0.02041 0.00693 54 Ru 0.00143 -0.04342 0.04537 55 Ru 0.00125 -0.01268 1.70241 56 Ru -0.00229 0.01765 -2.27580 57 Ru 0.00255 0.07509 0.37580 58 Ru 0.01413 0.06759 -0.34905 59 Ru -0.00022 -0.00872 -0.00267 60 Ru -0.00955 -0.01350 0.01796 61 Ru 0.00649 0.01868 0.02702 62 Ru -0.00199 -0.00058 1.72097 63 Ru -0.00792 -0.01730 -2.28095 64 Ru -0.01662 0.00080 0.37566 65 Ru 0.01668 -0.06497 -0.34963 66 Ru 0.02159 -0.00312 -0.00049 67 Ru -0.00231 0.02679 -0.00911 68 Ru 0.00005 -0.04967 -0.00910 69 O 0.04195 -0.01593 -0.02823 70 O -0.01419 -0.01641 -0.01169 71 O -0.00243 0.02292 0.01002 72 O 0.03218 0.03899 -0.00876 73 Ni 0.00599 0.01424 -0.01215 74 Ni -0.00157 0.01195 -0.00793 75 O -0.06475 0.00898 0.06429 76 H -0.00929 0.00836 -0.03445 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.192386 -0.000558 20.170983 ( 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 0.011901 0.033075 23.355985 ( 0.0000, 0.0000, 0.0000) 9 O 3.181172 0.015906 22.707054 ( 0.0000, 0.0000, 0.0000) 10 O 1.235833 1.553572 21.407986 ( 0.0000, 0.0000, 0.0000) 11 O 5.144138 1.552738 21.416855 ( 0.0000, 0.0000, 0.0000) 12 O 0.001066 0.075639 25.798451 ( 0.0000, 0.0000, 0.0000) 13 O 4.428586 1.555968 24.658136 ( 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 3.191866 3.108692 20.171538 ( 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 0.011792 3.073634 23.354903 ( 0.0000, 0.0000, 0.0000) 23 O 3.182536 3.086592 22.706153 ( 0.0000, 0.0000, 0.0000) 24 O 1.242713 4.651859 21.413001 ( 0.0000, 0.0000, 0.0000) 25 O 5.138823 4.651671 21.417802 ( 0.0000, 0.0000, 0.0000) 26 O 0.013702 3.032150 25.798568 ( 0.0000, 0.0000, 0.0000) 27 O 4.430287 4.631164 24.564168 ( 0.0000, 0.0000, 0.0000) 28 O 1.974776 4.669728 24.632006 ( 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 3.192476 6.215523 20.172149 ( 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 0.010722 6.217734 23.318820 ( 0.0000, 0.0000, 0.0000) 38 O 3.185010 6.217313 22.681271 ( 0.0000, 0.0000, 0.0000) 39 O 1.243077 7.781896 21.413696 ( 0.0000, 0.0000, 0.0000) 40 O 5.138919 7.782248 21.417811 ( 0.0000, 0.0000, 0.0000) 41 O -0.059122 6.212519 25.688560 ( 0.0000, 0.0000, 0.0000) 42 O 4.423895 7.799986 24.566429 ( 0.0000, 0.0000, 0.0000) 43 O 1.978860 7.770832 24.660774 ( 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 -0.005496 -0.004056 21.433433 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.185029 1.552329 21.455807 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209245 -0.029987 24.882641 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008590 1.553047 24.704268 ( 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 -0.005644 3.111594 21.433003 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189804 4.651710 21.439459 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213888 3.140577 24.867491 ( 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 -0.009398 6.216839 21.451547 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190632 7.782851 21.443776 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192347 6.220732 24.683241 ( 0.0000, 0.0000, 0.0000) 69 O 3.419467 6.181675 26.577382 ( 0.0000, 0.0000, 0.0000) 70 O 3.229047 3.082555 26.559733 ( 0.0000, 0.0000, 0.0000) 71 O 3.237808 0.027613 26.575008 ( 0.0000, 0.0000, 0.0000) 72 O 1.987170 1.552595 24.670590 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.002095 7.757289 24.571120 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.001298 4.672396 24.567178 ( 0.0000, 0.0000, 1.1000) 75 O 2.284275 6.223905 27.423280 ( 0.0000, 0.0000, 0.0000) 76 H 2.728120 6.145245 28.295960 ( 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 06:40:02 -2.62 +inf -549.094330 3 1 -0.0000 iter: 2 06:41:03 -1.07 -1.53 -723.267383 38 1 +0.0004 iter: 3 06:42:04 -1.59 -1.05 -543.485873 38 1 -0.0000 iter: 4 06:43:06 -2.00 -1.68 -537.224592 4 1 -0.0000 iter: 5 06:44:07 -1.95 -2.10 -537.168610 3 1 -0.0000 iter: 6 06:45:08 -3.12 -2.01 -535.890224 3 1 -0.0000 iter: 7 06:46:09 -3.64 -2.72 -535.860357 3 1 -0.0000 iter: 8 06:47:10 -3.60 -2.77 -535.807219 3 1 -0.0000 iter: 9 06:48:11 -4.26 -3.05 -535.802720 3 1 -0.0000 iter: 10 06:49:12 -4.39 -3.27 -535.799960 3 1 -0.0000 iter: 11 06:50:13 -4.71 -3.23 -535.803173 3 1 -0.0000 iter: 12 06:51:15 -5.02 -3.19 -535.797110 2 1 -0.0000 iter: 13 06:52:16 -5.28 -3.42 -535.796319 2 1 -0.0000 iter: 14 06:53:17 -5.13 -3.50 -535.796058 2 1 -0.0000 iter: 15 06:54:17 -5.73 -3.47 -535.795160 3 1 -0.0000 iter: 16 06:55:18 -5.38 -3.60 -535.794845 3 1 -0.0000 iter: 17 06:56:18 -5.47 -3.62 -535.794286 3 1 -0.0000 iter: 18 06:57:19 -5.81 -3.82 -535.794228 2 1 -0.0000 iter: 19 06:58:20 -5.96 -3.86 -535.794041 3 1 -0.0000 iter: 20 06:59:22 -6.45 -3.88 -535.793988 2 1 -0.0000 iter: 21 07:00:23 -6.34 -3.99 -535.793733 3 1 -0.0000 iter: 22 07:01:23 -6.25 -4.08 -535.793532 2 1 +0.0000 Converged after 22 iterations. Dipole moment: (-57.512347, -57.899104, -0.023233) |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, 0.000002) 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, -0.000001) 48 Ru ( 0.000000, 0.000000, -0.000002) 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, -0.000001) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, 0.000009) 55 Ru ( 0.000000, 0.000000, -0.000001) 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, 0.000000) 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, -0.000000) 68 Ru ( 0.000000, 0.000000, -0.000002) 69 O ( 0.000000, 0.000000, 0.000001) 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, -0.000002) 74 Ni ( 0.000000, 0.000000, -0.000002) 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: +396.161081 Potential: -559.950002 External: +0.000000 XC: -397.111928 Entropy (-ST): -0.421835 Local: +25.318235 -------------------------- Free energy: -536.004449 Extrapolated: -535.793532 Dipole-layer corrected work functions: 5.705506, 5.775994 eV Spin contamination: 0.000022 electrons Fermi level: -5.74075 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.81458 0.27135 -5.81458 0.27135 0 347 -5.79900 0.25407 -5.79899 0.25407 0 348 -5.79631 0.25079 -5.79631 0.25079 0 349 -5.68930 0.08776 -5.68930 0.08776 1 346 -5.83198 0.28704 -5.83198 0.28704 1 347 -5.80576 0.26196 -5.80576 0.26196 1 348 -5.72840 0.14618 -5.72840 0.14618 1 349 -5.69865 0.10037 -5.69865 0.10037 No gap Forces in eV/Ang: 0 O -0.00395 0.04077 -0.34975 1 O 0.00237 -0.00484 0.46616 2 O -0.46001 -0.00011 -0.67558 3 O 0.46188 0.00041 -0.67415 4 O -0.00312 -0.00554 0.01530 5 O -0.02585 0.06504 0.33412 6 O 0.01253 0.00153 -0.02645 7 O -0.01457 -0.00007 -0.04437 8 O -0.00728 -0.00470 -0.02134 9 O 0.00235 0.00608 -0.01513 10 O -0.01398 0.00014 0.00814 11 O 0.01432 -0.00171 0.00086 12 O -0.00751 -0.00418 0.00890 13 O 0.00560 -0.01097 0.01886 14 O -0.00210 -0.04237 -0.35044 15 O -0.00083 0.00486 0.46372 16 O -0.46949 -0.00320 -0.68379 17 O 0.46952 -0.00419 -0.68181 18 O -0.00065 -0.01158 0.01732 19 O -0.02492 -0.06984 0.33146 20 O -0.01465 -0.01844 -0.04527 21 O 0.01258 -0.01387 -0.06113 22 O -0.00560 -0.01532 -0.01767 23 O 0.00338 0.02108 -0.03195 24 O -0.00316 0.00503 0.00905 25 O 0.00872 -0.01517 0.00074 26 O -0.01104 -0.00510 -0.00017 27 O -0.00864 -0.01153 0.00956 28 O 0.01080 0.02981 0.00113 29 O -0.00423 0.00004 -0.34080 30 O 0.00240 -0.00191 0.49741 31 O -0.46900 0.00341 -0.68333 32 O 0.47055 0.00389 -0.68163 33 O -0.00997 0.01756 0.01894 34 O -0.01715 -0.00195 0.57026 35 O -0.01737 0.01546 -0.04313 36 O 0.01326 0.01256 -0.05879 37 O 0.02730 -0.00175 -0.03747 38 O -0.00312 -0.02765 -0.00992 39 O -0.00522 -0.00215 0.00603 40 O 0.01077 0.01763 0.00182 41 O -0.02550 0.00185 0.00025 42 O 0.04957 0.03824 0.00735 43 O -0.05638 0.00007 0.01118 44 O -0.00042 0.00769 1.35834 45 O -0.00182 -0.00663 1.35594 46 O 0.00261 0.00049 1.36779 47 Ru 0.00128 0.01307 1.73096 48 Ru -0.00069 -0.00046 -2.32161 49 Ru -0.00213 -0.07767 0.35867 50 Ru 0.01701 0.00023 -0.37832 51 Ru -0.01346 0.00806 0.01800 52 Ru -0.00789 -0.00979 0.00494 53 Ru 0.01661 0.04238 0.01447 54 Ru -0.00308 0.01883 -0.05095 55 Ru 0.00134 -0.01256 1.73108 56 Ru -0.00206 0.01770 -2.29599 57 Ru 0.00249 0.07311 0.35972 58 Ru 0.01343 0.06757 -0.36214 59 Ru -0.02307 -0.01236 0.01116 60 Ru -0.00596 -0.01302 0.05263 61 Ru 0.02578 0.03268 -0.01491 62 Ru -0.00215 -0.00065 1.75057 63 Ru -0.00801 -0.01713 -2.30188 64 Ru -0.01674 0.00108 0.35569 65 Ru 0.01629 -0.06633 -0.36204 66 Ru 0.02690 0.00328 0.00004 67 Ru 0.00187 0.02639 -0.00750 68 Ru -0.03360 -0.08204 0.01255 69 O -0.08874 -0.01471 0.05993 70 O 0.00043 -0.00646 0.03501 71 O 0.00162 0.02962 -0.01237 72 O -0.01867 -0.02220 0.00997 73 Ni 0.00779 0.02577 -0.03721 74 Ni -0.00035 0.00997 -0.01567 75 O 0.02719 0.01477 -0.08471 76 H 0.01449 0.00336 0.03015 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.192314 -0.000589 20.171174 ( 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 0.011714 0.033058 23.355596 ( 0.0000, 0.0000, 0.0000) 9 O 3.181208 0.015907 22.707287 ( 0.0000, 0.0000, 0.0000) 10 O 1.235772 1.553607 21.408130 ( 0.0000, 0.0000, 0.0000) 11 O 5.144327 1.552728 21.416874 ( 0.0000, 0.0000, 0.0000) 12 O 0.000826 0.075556 25.798510 ( 0.0000, 0.0000, 0.0000) 13 O 4.428443 1.556059 24.658197 ( 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 3.191844 3.108481 20.171728 ( 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 0.011708 3.073503 23.354684 ( 0.0000, 0.0000, 0.0000) 23 O 3.182691 3.086686 22.705942 ( 0.0000, 0.0000, 0.0000) 24 O 1.242598 4.651989 21.412990 ( 0.0000, 0.0000, 0.0000) 25 O 5.138869 4.651558 21.417718 ( 0.0000, 0.0000, 0.0000) 26 O 0.013609 3.032155 25.798323 ( 0.0000, 0.0000, 0.0000) 27 O 4.430369 4.631050 24.564305 ( 0.0000, 0.0000, 0.0000) 28 O 1.974803 4.669998 24.631943 ( 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 3.192460 6.215725 20.172480 ( 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 0.011094 6.217572 23.318489 ( 0.0000, 0.0000, 0.0000) 38 O 3.185233 6.217161 22.681262 ( 0.0000, 0.0000, 0.0000) 39 O 1.242956 7.781837 21.413894 ( 0.0000, 0.0000, 0.0000) 40 O 5.138942 7.782432 21.417971 ( 0.0000, 0.0000, 0.0000) 41 O -0.059978 6.212841 25.687982 ( 0.0000, 0.0000, 0.0000) 42 O 4.424154 7.800303 24.566721 ( 0.0000, 0.0000, 0.0000) 43 O 1.978535 7.770828 24.660582 ( 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 -0.005634 -0.003945 21.433537 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.185005 1.552222 21.456339 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209254 -0.029690 24.882465 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008470 1.553782 24.703126 ( 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 -0.005894 3.111562 21.432900 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189748 4.651702 21.439822 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213924 3.140724 24.866992 ( 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 -0.009530 6.216883 21.451578 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190564 7.782891 21.444460 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192458 6.220462 24.683487 ( 0.0000, 0.0000, 0.0000) 69 O 3.418524 6.181547 26.578094 ( 0.0000, 0.0000, 0.0000) 70 O 3.228958 3.082312 26.560077 ( 0.0000, 0.0000, 0.0000) 71 O 3.237898 0.027935 26.574862 ( 0.0000, 0.0000, 0.0000) 72 O 1.986996 1.552539 24.670467 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.002195 7.757743 24.570138 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.001415 4.672353 24.566627 ( 0.0000, 0.0000, 1.1000) 75 O 2.284593 6.224312 27.422130 ( 0.0000, 0.0000, 0.0000) 76 H 2.728376 6.145332 28.296300 ( 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 07:03:40 -3.35 +inf -537.621077 3 1 -0.0000 iter: 2 07:04:41 -2.13 -1.98 -565.529786 3 1 -0.0000 iter: 3 07:05:42 -2.24 -1.39 -536.293922 4 1 -0.0000 iter: 4 07:06:42 -3.38 -2.26 -535.847074 3 1 +0.0000 iter: 5 07:07:43 -4.13 -2.80 -535.822888 3 1 +0.0000 iter: 6 07:08:43 -4.32 -2.99 -535.828149 3 1 +0.0000 iter: 7 07:09:44 -4.33 -2.84 -535.812688 3 1 +0.0000 iter: 8 07:10:44 -4.63 -3.09 -535.797709 3 1 +0.0000 iter: 9 07:11:45 -4.81 -3.55 -535.795867 2 1 +0.0000 iter: 10 07:12:48 -5.19 -3.64 -535.795381 2 1 +0.0000 iter: 11 07:13:50 -5.67 -3.62 -535.795124 2 1 +0.0000 iter: 12 07:14:51 -5.97 -3.74 -535.794805 2 1 +0.0000 iter: 13 07:15:52 -5.94 -3.85 -535.794734 2 1 +0.0000 iter: 14 07:16:52 -6.00 -3.92 -535.794587 2 1 +0.0000 iter: 15 07:17:53 -6.21 -4.02 -535.794685 2 1 -0.0000 Converged after 15 iterations. Dipole moment: (-57.414904, -57.935241, -0.023118) |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, -0.000000) 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, -0.000001) 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, -0.000001) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, 0.000009) 55 Ru ( 0.000000, 0.000000, -0.000001) 56 Ru ( 0.000000, 0.000000, -0.000000) 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, -0.000001) 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, -0.000000) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, -0.000000) 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, -0.000002) 74 Ni ( 0.000000, 0.000000, -0.000001) 75 O ( 0.000000, 0.000000, 0.000000) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +396.810964 Potential: -560.553995 External: +0.000000 XC: -397.173430 Entropy (-ST): -0.420565 Local: +25.332059 -------------------------- Free energy: -536.004968 Extrapolated: -535.794685 Dipole-layer corrected work functions: 5.706467, 5.776606 eV Spin contamination: 0.000018 electrons Fermi level: -5.74154 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.81491 0.27090 -5.81491 0.27090 0 347 -5.80044 0.25487 -5.80044 0.25487 0 348 -5.79487 0.24798 -5.79487 0.24798 0 349 -5.68759 0.08457 -5.68759 0.08457 1 346 -5.83166 0.28615 -5.83166 0.28615 1 347 -5.80884 0.26450 -5.80884 0.26450 1 348 -5.73129 0.14964 -5.73129 0.14964 1 349 -5.69995 0.10109 -5.69995 0.10109 No gap Forces in eV/Ang: 0 O -0.00400 0.04054 -0.34204 1 O 0.00214 -0.00444 0.48093 2 O -0.44971 -0.00013 -0.69254 3 O 0.45168 0.00044 -0.69127 4 O -0.00501 -0.00329 0.01718 5 O -0.02539 0.06596 0.33773 6 O 0.01173 0.00140 -0.02276 7 O -0.01380 -0.00018 -0.04100 8 O -0.00840 -0.01620 -0.02647 9 O 0.00105 0.00416 -0.01674 10 O -0.01019 -0.00062 0.00065 11 O 0.01574 -0.00131 -0.00614 12 O -0.01077 -0.00648 -0.02817 13 O 0.01054 -0.01256 -0.00770 14 O -0.00233 -0.04155 -0.34267 15 O -0.00099 0.00454 0.47805 16 O -0.45916 -0.00317 -0.70041 17 O 0.45927 -0.00423 -0.69844 18 O -0.00133 -0.01604 0.01738 19 O -0.02454 -0.07019 0.33907 20 O -0.01484 -0.01797 -0.03963 21 O 0.01265 -0.01335 -0.05560 22 O -0.00636 -0.02310 -0.01871 23 O 0.00222 0.02504 -0.03478 24 O 0.00069 0.00747 0.00384 25 O 0.00340 -0.02027 -0.00507 26 O -0.01443 -0.00854 -0.03108 27 O -0.00456 -0.00485 0.01660 28 O 0.01195 0.04544 -0.00206 29 O -0.00456 -0.00019 -0.33388 30 O 0.00228 -0.00198 0.51245 31 O -0.45867 0.00336 -0.69996 32 O 0.46030 0.00393 -0.69831 33 O -0.00999 0.01990 0.02169 34 O -0.01728 -0.00141 0.57679 35 O -0.01735 0.01509 -0.03829 36 O 0.01327 0.01212 -0.05406 37 O 0.02299 -0.00541 -0.02429 38 O 0.00178 -0.02925 -0.00015 39 O -0.00099 -0.00410 0.00231 40 O 0.00561 0.02197 -0.00159 41 O -0.03685 0.00269 -0.00205 42 O 0.06516 0.04074 0.01029 43 O -0.07308 -0.00296 0.00608 44 O -0.00014 0.00808 1.36182 45 O -0.00151 -0.00693 1.35924 46 O 0.00263 0.00041 1.37134 47 Ru 0.00126 0.01277 1.68421 48 Ru -0.00083 -0.00049 -2.31130 49 Ru -0.00218 -0.07847 0.37791 50 Ru 0.01753 -0.00039 -0.35515 51 Ru -0.00879 -0.00079 -0.01160 52 Ru -0.00818 -0.00698 -0.01849 53 Ru 0.01287 0.03355 0.05671 54 Ru -0.00106 -0.01986 0.02065 55 Ru 0.00132 -0.01232 1.68415 56 Ru -0.00200 0.01781 -2.28416 57 Ru 0.00258 0.07354 0.37824 58 Ru 0.01381 0.06643 -0.34135 59 Ru -0.01182 -0.00846 -0.01004 60 Ru -0.00780 -0.01052 0.03948 61 Ru 0.02295 0.03003 0.05399 62 Ru -0.00197 -0.00059 1.70302 63 Ru -0.00795 -0.01725 -2.28989 64 Ru -0.01664 0.00144 0.37696 65 Ru 0.01649 -0.06444 -0.34100 66 Ru 0.02817 0.00084 -0.01157 67 Ru 0.00145 0.02320 -0.02597 68 Ru -0.01877 -0.06750 0.01224 69 O -0.11745 -0.01199 0.06620 70 O -0.00256 -0.00505 0.01644 71 O 0.00143 0.02965 -0.01920 72 O -0.02847 -0.02899 -0.01386 73 Ni 0.00732 0.00978 -0.01782 74 Ni -0.00050 0.02811 -0.00512 75 O 0.07216 0.01022 -0.08413 76 H -0.00894 0.00777 -0.01446 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191416 -0.000917 20.173652 ( 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 0.009434 0.032176 23.350276 ( 0.0000, 0.0000, 0.0000) 9 O 3.181484 0.015831 22.709241 ( 0.0000, 0.0000, 0.0000) 10 O 1.234844 1.553957 21.409477 ( 0.0000, 0.0000, 0.0000) 11 O 5.147278 1.552637 21.416787 ( 0.0000, 0.0000, 0.0000) 12 O -0.002239 0.074520 25.797359 ( 0.0000, 0.0000, 0.0000) 13 O 4.427576 1.556641 24.657509 ( 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 3.191608 3.105464 20.174126 ( 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 0.010676 3.071447 23.351860 ( 0.0000, 0.0000, 0.0000) 23 O 3.184305 3.088519 22.702614 ( 0.0000, 0.0000, 0.0000) 24 O 1.241336 4.653726 21.412704 ( 0.0000, 0.0000, 0.0000) 25 O 5.139370 4.649515 21.416311 ( 0.0000, 0.0000, 0.0000) 26 O 0.012230 3.032106 25.793780 ( 0.0000, 0.0000, 0.0000) 27 O 4.431139 4.629854 24.566182 ( 0.0000, 0.0000, 0.0000) 28 O 1.975107 4.674365 24.631140 ( 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 3.192155 6.218563 20.176784 ( 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 0.015306 6.215522 23.315147 ( 0.0000, 0.0000, 0.0000) 38 O 3.187729 6.214680 22.681498 ( 0.0000, 0.0000, 0.0000) 39 O 1.241509 7.780957 21.415960 ( 0.0000, 0.0000, 0.0000) 40 O 5.139206 7.785152 21.419426 ( 0.0000, 0.0000, 0.0000) 41 O -0.070569 6.216803 25.681575 ( 0.0000, 0.0000, 0.0000) 42 O 4.429063 7.805308 24.570239 ( 0.0000, 0.0000, 0.0000) 43 O 1.972748 7.770832 24.658620 ( 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 -0.006896 -0.003115 21.433021 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184984 1.551084 21.461683 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208790 -0.027760 24.882086 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007215 1.560435 24.693571 ( 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 -0.008060 3.111561 21.430460 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189103 4.652126 21.442831 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213747 3.141978 24.864664 ( 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 -0.011268 6.217314 21.451377 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.189752 7.782772 21.451935 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195079 6.219556 24.685998 ( 0.0000, 0.0000, 0.0000) 69 O 3.406268 6.180241 26.585895 ( 0.0000, 0.0000, 0.0000) 70 O 3.227806 3.079627 26.563351 ( 0.0000, 0.0000, 0.0000) 71 O 3.238973 0.031846 26.572902 ( 0.0000, 0.0000, 0.0000) 72 O 1.983695 1.550818 24.667825 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.003320 7.761915 24.559578 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.002780 4.673066 24.560687 ( 0.0000, 0.0000, 1.1000) 75 O 2.290143 6.228979 27.408917 ( 0.0000, 0.0000, 0.0000) 76 H 2.729820 6.146558 28.299005 ( 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 07:20:10 -2.14 +inf -544.462276 3 1 -0.0000 iter: 2 07:21:12 -1.22 -1.60 -677.968096 35 1 +0.0000 iter: 3 07:22:13 -1.57 -1.12 -540.818393 36 1 -0.0000 iter: 4 07:23:13 -1.99 -1.78 -536.517596 4 1 -0.0000 iter: 5 07:24:13 -2.11 -2.24 -536.383267 4 1 +0.0000 iter: 6 07:25:14 -3.19 -2.20 -535.859725 3 1 +0.0000 iter: 7 07:26:15 -3.82 -2.73 -535.837867 3 1 +0.0000 iter: 8 07:27:16 -3.74 -2.83 -535.823537 3 1 +0.0000 iter: 9 07:28:18 -4.07 -2.75 -535.793408 3 1 +0.0000 iter: 10 07:29:19 -4.22 -3.01 -535.790033 2 1 +0.0000 iter: 11 07:30:20 -4.36 -3.03 -535.783185 3 1 +0.0000 iter: 12 07:31:21 -4.82 -3.28 -535.783030 2 1 +0.0000 iter: 13 07:32:21 -4.70 -3.30 -535.784714 3 1 +0.0000 iter: 14 07:33:22 -4.94 -3.25 -535.783013 2 1 +0.0000 iter: 15 07:34:23 -4.97 -3.39 -535.782207 2 1 +0.0000 iter: 16 07:35:24 -4.66 -3.47 -535.781798 2 1 +0.0001 iter: 17 07:36:25 -5.22 -3.40 -535.782379 3 1 +0.0000 iter: 18 07:37:26 -4.91 -3.39 -535.779902 2 1 +0.0000 iter: 19 07:38:27 -4.74 -3.76 -535.779372 2 1 +0.0000 iter: 20 07:39:28 -5.12 -3.86 -535.779188 2 1 +0.0000 iter: 21 07:40:28 -5.66 -3.88 -535.780664 3 1 +0.0001 iter: 22 07:41:29 -5.81 -3.49 -535.779070 2 1 +0.0001 iter: 23 07:42:30 -6.18 -4.00 -535.779038 2 1 +0.0001 Converged after 23 iterations. Dipole moment: (-56.213030, -58.196571, -0.010291) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000037) 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, 0.000000) 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, 0.000001) 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, 0.000000) 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, 0.000001) 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, 0.000000) 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, 0.000000) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, 0.000002) 45 O ( 0.000000, 0.000000, 0.000004) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, 0.000003) 48 Ru ( 0.000000, 0.000000, 0.000016) 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, 0.000003) 53 Ru ( 0.000000, 0.000000, -0.000003) 54 Ru ( 0.000000, 0.000000, 0.000000) 55 Ru ( 0.000000, 0.000000, -0.000003) 56 Ru ( 0.000000, 0.000000, 0.000012) 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, -0.000002) 61 Ru ( 0.000000, 0.000000, -0.000002) 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, 0.000007) 69 O ( 0.000000, 0.000000, -0.000003) 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, -0.000000) 74 Ni ( 0.000000, 0.000000, -0.000000) 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: +396.506791 Potential: -560.142217 External: +0.000000 XC: -397.281741 Entropy (-ST): -0.419834 Local: +25.348047 -------------------------- Free energy: -535.988955 Extrapolated: -535.779038 Dipole-layer corrected work functions: 5.703914, 5.735135 eV Spin contamination: 0.000033 electrons Fermi level: -5.71952 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.79204 0.27001 -5.79204 0.27001 0 347 -5.77788 0.25421 -5.77788 0.25420 0 348 -5.77593 0.25183 -5.77593 0.25183 0 349 -5.66461 0.08336 -5.66461 0.08336 1 346 -5.81002 0.28645 -5.81002 0.28645 1 347 -5.78507 0.26255 -5.78506 0.26254 1 348 -5.70756 0.14683 -5.70756 0.14683 1 349 -5.67781 0.10091 -5.67781 0.10091 No gap Forces in eV/Ang: 0 O -0.00479 0.04375 -0.34643 1 O 0.00210 -0.00442 0.47799 2 O -0.45797 -0.00022 -0.68106 3 O 0.46091 0.00040 -0.68019 4 O -0.00301 -0.01469 0.02757 5 O -0.02328 0.06834 0.31876 6 O 0.01246 0.00073 -0.02733 7 O -0.01540 -0.00081 -0.04749 8 O 0.00086 0.05076 0.03764 9 O -0.00096 0.00269 0.04682 10 O 0.01645 -0.00225 -0.00053 11 O -0.06431 -0.00341 0.00641 12 O -0.00274 0.11256 -0.14765 13 O -0.01043 0.01233 -0.01727 14 O -0.00254 -0.04055 -0.34550 15 O -0.00146 0.00353 0.47021 16 O -0.46775 -0.00307 -0.68963 17 O 0.46798 -0.00381 -0.68744 18 O -0.00206 0.02534 0.01320 19 O -0.02517 -0.06794 0.30836 20 O -0.01996 -0.01679 -0.03249 21 O 0.01831 -0.01320 -0.04970 22 O 0.00227 0.06734 -0.04933 23 O -0.00469 0.00237 0.07174 24 O 0.00425 -0.02866 0.00141 25 O -0.03861 0.02574 0.00984 26 O -0.01420 0.06139 0.03232 27 O -0.02279 0.02219 0.01541 28 O 0.01708 -0.02351 0.00571 29 O -0.00474 -0.00120 -0.33672 30 O 0.00220 -0.00205 0.50880 31 O -0.46709 0.00354 -0.68938 32 O 0.46900 0.00358 -0.68738 33 O -0.00079 -0.01318 -0.01112 34 O -0.02559 0.00523 0.56644 35 O -0.01744 0.01410 -0.04100 36 O 0.01345 0.01171 -0.05940 37 O -0.00615 0.02409 -0.01326 38 O 0.00563 0.01152 0.10985 39 O 0.01454 0.01904 -0.00863 40 O -0.02136 -0.02216 0.00661 41 O 0.04469 -0.00076 0.00030 42 O -0.08847 -0.06501 -0.00768 43 O 0.09809 0.00442 0.02248 44 O -0.00103 0.00723 1.36084 45 O -0.00218 -0.00621 1.35680 46 O 0.00286 0.00081 1.36762 47 Ru 0.00105 0.01397 1.71803 48 Ru -0.00055 0.00180 -2.32050 49 Ru -0.00200 -0.08242 0.40955 50 Ru 0.02072 -0.00744 -0.37954 51 Ru 0.04252 -0.03543 -0.08468 52 Ru -0.00905 -0.00838 -0.15154 53 Ru -0.03251 -0.01658 -0.03296 54 Ru 0.00021 -0.33632 0.18759 55 Ru 0.00127 -0.01352 1.71643 56 Ru -0.00176 0.01746 -2.29255 57 Ru 0.00364 0.06959 0.40281 58 Ru 0.01560 0.07088 -0.36205 59 Ru 0.07102 -0.00023 -0.02028 60 Ru -0.01663 -0.02372 -0.06264 61 Ru -0.01741 -0.02154 0.23386 62 Ru -0.00245 -0.00064 1.73601 63 Ru -0.00772 -0.01887 -2.30045 64 Ru -0.01580 0.01018 0.41685 65 Ru 0.01785 -0.06545 -0.35495 66 Ru 0.02737 -0.01081 -0.08509 67 Ru -0.00262 0.04885 -0.16036 68 Ru -0.01707 0.07028 -0.06876 69 O 0.57760 -0.03663 -0.46191 70 O -0.02043 0.01238 -0.19090 71 O -0.01746 0.01388 0.06158 72 O 0.03539 0.02806 0.00497 73 Ni 0.01023 -0.00811 0.13467 74 Ni 0.01711 0.03545 0.07506 75 O -0.32136 -0.03145 0.96043 76 H -0.30146 0.05160 -0.44847 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.192099 -0.000751 20.171812 ( 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 0.011200 0.032983 23.354464 ( 0.0000, 0.0000, 0.0000) 9 O 3.181255 0.016017 22.707633 ( 0.0000, 0.0000, 0.0000) 10 O 1.235407 1.553675 21.408462 ( 0.0000, 0.0000, 0.0000) 11 O 5.144890 1.552657 21.416861 ( 0.0000, 0.0000, 0.0000) 12 O 0.000127 0.075434 25.798038 ( 0.0000, 0.0000, 0.0000) 13 O 4.428392 1.556074 24.658176 ( 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 3.191786 3.107864 20.172381 ( 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 0.011456 3.073120 23.353994 ( 0.0000, 0.0000, 0.0000) 23 O 3.183016 3.087209 22.705149 ( 0.0000, 0.0000, 0.0000) 24 O 1.242331 4.652234 21.413041 ( 0.0000, 0.0000, 0.0000) 25 O 5.139030 4.651105 21.417452 ( 0.0000, 0.0000, 0.0000) 26 O 0.013201 3.032305 25.797375 ( 0.0000, 0.0000, 0.0000) 27 O 4.430437 4.630709 24.564800 ( 0.0000, 0.0000, 0.0000) 28 O 1.974875 4.671038 24.631827 ( 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 3.192287 6.216429 20.173480 ( 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 0.012137 6.217290 23.317631 ( 0.0000, 0.0000, 0.0000) 38 O 3.185633 6.216447 22.681429 ( 0.0000, 0.0000, 0.0000) 39 O 1.242676 7.781756 21.414355 ( 0.0000, 0.0000, 0.0000) 40 O 5.139141 7.783048 21.418262 ( 0.0000, 0.0000, 0.0000) 41 O -0.062200 6.213939 25.686705 ( 0.0000, 0.0000, 0.0000) 42 O 4.425418 7.801519 24.567530 ( 0.0000, 0.0000, 0.0000) 43 O 1.977149 7.770740 24.660470 ( 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 -0.005852 -0.003753 21.433319 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184999 1.551900 21.457225 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209008 -0.029664 24.882315 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008289 1.554569 24.701466 ( 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 -0.006280 3.111537 21.432389 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189610 4.651856 21.440450 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213853 3.141070 24.866916 ( 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 -0.009685 6.216973 21.451416 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190444 7.782958 21.445802 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193175 6.220485 24.683844 ( 0.0000, 0.0000, 0.0000) 69 O 3.416357 6.181159 26.579110 ( 0.0000, 0.0000, 0.0000) 70 O 3.228677 3.081779 26.560711 ( 0.0000, 0.0000, 0.0000) 71 O 3.238073 0.028955 26.574541 ( 0.0000, 0.0000, 0.0000) 72 O 1.986289 1.552020 24.670026 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.002326 7.758560 24.568079 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.001668 4.672781 24.565493 ( 0.0000, 0.0000, 1.1000) 75 O 2.285504 6.225317 27.420767 ( 0.0000, 0.0000, 0.0000) 76 H 2.728008 6.145713 28.296343 ( 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 07:44:47 -2.43 +inf -535.822445 3 1 +0.0001 iter: 2 07:45:48 -3.27 -3.01 -535.819047 2 1 +0.0001 iter: 3 07:46:49 -3.62 -2.96 -535.910146 3 1 +0.0001 iter: 4 07:47:50 -3.95 -2.54 -535.810967 3 1 +0.0001 iter: 5 07:48:51 -4.22 -2.97 -535.797954 2 1 +0.0002 iter: 6 07:49:51 -4.78 -3.39 -535.798697 2 1 +0.0001 iter: 7 07:50:52 -4.94 -3.29 -535.797309 2 1 +0.0001 iter: 8 07:51:53 -5.33 -3.46 -535.796789 3 1 +0.0001 iter: 9 07:52:54 -5.09 -3.56 -535.797306 2 1 +0.0001 iter: 10 07:53:55 -4.78 -3.44 -535.796134 3 1 +0.0001 iter: 11 07:54:55 -4.80 -3.65 -535.796050 3 1 +0.0001 iter: 12 07:55:56 -4.98 -3.59 -535.795782 3 1 +0.0001 iter: 13 07:56:56 -5.08 -3.56 -535.795078 2 1 +0.0000 iter: 14 07:57:57 -5.36 -3.84 -535.794794 2 1 +0.0000 iter: 15 07:58:58 -5.50 -3.90 -535.794693 2 1 +0.0000 iter: 16 07:59:59 -6.07 -3.91 -535.794553 2 1 +0.0000 iter: 17 08:01:01 -6.40 -3.97 -535.794594 2 1 +0.0000 iter: 18 08:02:03 -6.48 -3.94 -535.794506 2 1 +0.0000 iter: 19 08:03:04 -6.67 -4.03 -535.794524 2 1 +0.0000 Converged after 19 iterations. Dipole moment: (-57.177609, -57.999712, -0.019654) |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, -0.000000) 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, 0.000000) 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, 0.000003) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, 0.000002) 48 Ru ( 0.000000, 0.000000, 0.000018) 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, 0.000003) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, 0.000001) 55 Ru ( 0.000000, 0.000000, -0.000003) 56 Ru ( 0.000000, 0.000000, 0.000008) 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, -0.000001) 61 Ru ( 0.000000, 0.000000, -0.000002) 62 Ru ( 0.000000, 0.000000, -0.000000) 63 Ru ( 0.000000, 0.000000, -0.000018) 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, 0.000005) 69 O ( 0.000000, 0.000000, 0.000000) 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, -0.000001) 74 Ni ( 0.000000, 0.000000, -0.000001) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +396.287407 Potential: -560.012290 External: +0.000000 XC: -397.183934 Entropy (-ST): -0.421247 Local: +25.324916 -------------------------- Free energy: -536.005148 Extrapolated: -535.794524 Dipole-layer corrected work functions: 5.703756, 5.763386 eV Spin contamination: 0.000040 electrons Fermi level: -5.73357 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.80672 0.27066 -5.80672 0.27066 0 347 -5.79222 0.25456 -5.79222 0.25456 0 348 -5.78768 0.24897 -5.78768 0.24897 0 349 -5.67991 0.08493 -5.67991 0.08493 1 346 -5.82381 0.28624 -5.82381 0.28624 1 347 -5.80029 0.26385 -5.80028 0.26385 1 348 -5.72261 0.14847 -5.72261 0.14847 1 349 -5.69190 0.10097 -5.69190 0.10097 No gap Forces in eV/Ang: 0 O -0.00401 0.04120 -0.34794 1 O 0.00225 -0.00437 0.47861 2 O -0.45189 -0.00016 -0.68433 3 O 0.45387 0.00043 -0.68305 4 O -0.00495 -0.00171 0.01039 5 O -0.02578 0.06697 0.33454 6 O 0.01265 0.00144 -0.02317 7 O -0.01515 -0.00020 -0.04107 8 O -0.00474 -0.01878 -0.01398 9 O 0.00007 0.00435 -0.01389 10 O -0.00217 -0.00001 -0.00168 11 O 0.00509 0.00045 -0.00316 12 O -0.01161 0.00579 -0.01178 13 O 0.01298 -0.00760 0.00205 14 O -0.00205 -0.04208 -0.34896 15 O -0.00103 0.00461 0.47485 16 O -0.46134 -0.00318 -0.69260 17 O 0.46142 -0.00408 -0.69057 18 O -0.00203 -0.01027 0.01596 19 O -0.02582 -0.07000 0.33666 20 O -0.01386 -0.01791 -0.04133 21 O 0.01131 -0.01342 -0.05719 22 O -0.00534 -0.01604 -0.00751 23 O 0.00194 0.01951 -0.01964 24 O 0.00369 0.00773 0.00180 25 O -0.00279 -0.01239 -0.00357 26 O -0.01805 -0.01598 -0.01290 27 O -0.00830 -0.00492 -0.00366 28 O 0.01999 0.03690 -0.00800 29 O -0.00448 -0.00003 -0.33834 30 O 0.00234 -0.00242 0.51128 31 O -0.46087 0.00343 -0.69227 32 O 0.46254 0.00379 -0.69056 33 O -0.01365 0.01339 0.01753 34 O -0.01553 -0.00120 0.57447 35 O -0.01625 0.01494 -0.04031 36 O 0.01180 0.01221 -0.05594 37 O 0.02208 0.00433 -0.01355 38 O -0.00646 -0.02175 -0.00418 39 O 0.00292 -0.00468 0.00225 40 O 0.00274 0.01524 0.00110 41 O 0.01514 0.00246 0.01610 42 O 0.05612 0.02754 -0.01695 43 O -0.05104 -0.00007 0.00440 44 O -0.00040 0.00791 1.36139 45 O -0.00178 -0.00685 1.35847 46 O 0.00264 0.00059 1.37036 47 Ru 0.00120 0.01315 1.70713 48 Ru -0.00090 0.00029 -2.31031 49 Ru -0.00333 -0.07875 0.37216 50 Ru 0.01788 -0.00221 -0.36641 51 Ru -0.01476 -0.00354 0.00951 52 Ru -0.01254 0.00224 -0.02345 53 Ru 0.02273 0.06170 0.03329 54 Ru -0.00869 0.00196 0.02053 55 Ru 0.00128 -0.01264 1.70700 56 Ru -0.00199 0.01764 -2.28280 57 Ru 0.00230 0.06907 0.37203 58 Ru 0.01440 0.06930 -0.35249 59 Ru -0.01938 -0.01626 -0.00976 60 Ru -0.01001 -0.01212 0.05023 61 Ru 0.03511 0.01797 0.03440 62 Ru -0.00210 -0.00066 1.72624 63 Ru -0.00799 -0.01775 -2.28959 64 Ru -0.01803 0.00649 0.36529 65 Ru 0.01740 -0.06666 -0.35215 66 Ru 0.04297 0.00062 -0.00730 67 Ru -0.00186 0.01679 -0.03030 68 Ru -0.09341 -0.09296 -0.00554 69 O -0.18884 -0.00447 0.10670 70 O -0.00108 -0.00216 -0.01366 71 O 0.00163 0.02153 -0.02751 72 O -0.02246 -0.01551 -0.00077 73 Ni 0.00527 0.01931 0.00045 74 Ni -0.00038 0.01481 0.00256 75 O 0.15982 0.00656 -0.18476 76 H -0.02278 0.00773 -0.04949 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191946 -0.000828 20.172166 ( 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 0.010935 0.032955 23.353763 ( 0.0000, 0.0000, 0.0000) 9 O 3.181229 0.016023 22.707766 ( 0.0000, 0.0000, 0.0000) 10 O 1.235249 1.553732 21.408642 ( 0.0000, 0.0000, 0.0000) 11 O 5.145146 1.552677 21.416902 ( 0.0000, 0.0000, 0.0000) 12 O -0.000385 0.075588 25.798041 ( 0.0000, 0.0000, 0.0000) 13 O 4.428339 1.556114 24.658223 ( 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 3.191725 3.107427 20.172783 ( 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 0.011348 3.072905 23.353665 ( 0.0000, 0.0000, 0.0000) 23 O 3.183170 3.087576 22.704722 ( 0.0000, 0.0000, 0.0000) 24 O 1.242176 4.652451 21.412988 ( 0.0000, 0.0000, 0.0000) 25 O 5.139061 4.650829 21.417233 ( 0.0000, 0.0000, 0.0000) 26 O 0.012875 3.032271 25.796967 ( 0.0000, 0.0000, 0.0000) 27 O 4.430458 4.630431 24.564963 ( 0.0000, 0.0000, 0.0000) 28 O 1.975007 4.671739 24.631700 ( 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 3.192149 6.216906 20.174179 ( 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 0.012757 6.217157 23.317169 ( 0.0000, 0.0000, 0.0000) 38 O 3.185881 6.216046 22.681512 ( 0.0000, 0.0000, 0.0000) 39 O 1.242528 7.781637 21.414650 ( 0.0000, 0.0000, 0.0000) 40 O 5.139237 7.783427 21.418491 ( 0.0000, 0.0000, 0.0000) 41 O -0.063132 6.214638 25.686243 ( 0.0000, 0.0000, 0.0000) 42 O 4.426127 7.802245 24.567723 ( 0.0000, 0.0000, 0.0000) 43 O 1.976392 7.770632 24.660328 ( 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 -0.006057 -0.003696 21.433370 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184936 1.551828 21.457806 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208975 -0.029421 24.881767 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008005 1.555462 24.700272 ( 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 -0.006595 3.111470 21.431991 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189504 4.651988 21.440878 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213915 3.141033 24.866633 ( 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 -0.009734 6.217031 21.451253 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190322 7.782803 21.446748 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192794 6.220526 24.683925 ( 0.0000, 0.0000, 0.0000) 69 O 3.414370 6.181032 26.580118 ( 0.0000, 0.0000, 0.0000) 70 O 3.228488 3.081465 26.560747 ( 0.0000, 0.0000, 0.0000) 71 O 3.238187 0.029474 26.574305 ( 0.0000, 0.0000, 0.0000) 72 O 1.985864 1.551781 24.669876 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.002487 7.759243 24.566938 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.001849 4.672903 24.564825 ( 0.0000, 0.0000, 1.1000) 75 O 2.286999 6.225995 27.418921 ( 0.0000, 0.0000, 0.0000) 76 H 2.727507 6.145993 28.295729 ( 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 08:05:20 -3.13 +inf -539.143671 2 1 +0.0000 iter: 2 08:06:21 -1.65 -1.79 -597.732145 37 1 -0.0000 iter: 3 08:07:23 -2.10 -1.28 -538.366153 37 1 +0.0000 iter: 4 08:08:24 -2.48 -1.95 -536.159931 4 1 +0.0000 iter: 5 08:09:25 -2.49 -2.38 -536.231404 3 1 +0.0000 iter: 6 08:10:26 -3.66 -2.26 -535.822259 3 1 +0.0000 iter: 7 08:11:26 -4.45 -3.03 -535.816699 2 1 +0.0000 iter: 8 08:12:26 -4.31 -3.11 -535.801320 3 1 +0.0000 iter: 9 08:13:27 -4.86 -3.21 -535.796875 3 1 +0.0000 iter: 10 08:14:27 -5.09 -3.47 -535.797323 2 1 +0.0000 iter: 11 08:15:27 -5.33 -3.36 -535.794984 2 1 +0.0000 iter: 12 08:16:28 -5.83 -3.74 -535.794978 2 1 +0.0000 iter: 13 08:17:30 -5.86 -3.79 -535.795135 2 1 +0.0000 iter: 14 08:18:31 -6.46 -3.81 -535.794940 2 1 +0.0000 iter: 15 08:19:32 -6.32 -3.92 -535.794972 2 1 -0.0000 iter: 16 08:20:33 -6.34 -3.88 -535.794742 2 1 -0.0000 iter: 17 08:21:33 -6.42 -3.97 -535.794544 2 1 -0.0000 iter: 18 08:22:34 -6.32 -4.02 -535.794408 3 1 -0.0000 Converged after 18 iterations. Dipole moment: (-57.041961, -58.048277, -0.015488) |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, -0.000001) 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, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000000) 52 Ru ( 0.000000, 0.000000, 0.000003) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, 0.000001) 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, -0.000000) 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, -0.000004) 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, 0.000001) 69 O ( 0.000000, 0.000000, 0.000000) 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, -0.000000) 74 Ni ( 0.000000, 0.000000, -0.000000) 75 O ( 0.000000, 0.000000, 0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +396.929793 Potential: -560.608993 External: +0.000000 XC: -397.248304 Entropy (-ST): -0.420790 Local: +25.343491 -------------------------- Free energy: -536.004803 Extrapolated: -535.794408 Dipole-layer corrected work functions: 5.709984, 5.756973 eV Spin contamination: 0.000010 electrons Fermi level: -5.73348 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.80731 0.27135 -5.80731 0.27135 0 347 -5.79296 0.25556 -5.79296 0.25556 0 348 -5.78958 0.25145 -5.78958 0.25145 0 349 -5.68181 0.08748 -5.68181 0.08748 1 346 -5.82568 0.28781 -5.82568 0.28781 1 347 -5.79704 0.26031 -5.79704 0.26032 1 348 -5.71994 0.14423 -5.71994 0.14423 1 349 -5.69100 0.09984 -5.69100 0.09985 No gap Forces in eV/Ang: 0 O -0.00406 0.04076 -0.35697 1 O 0.00233 -0.00474 0.47720 2 O -0.45966 -0.00016 -0.68697 3 O 0.46195 0.00042 -0.68585 4 O -0.00584 -0.00634 0.01439 5 O -0.02512 0.06707 0.33085 6 O 0.01218 0.00125 -0.02947 7 O -0.01460 -0.00033 -0.04858 8 O -0.00307 -0.00740 -0.00153 9 O -0.00059 0.00224 0.00846 10 O 0.00429 -0.00040 -0.00305 11 O -0.01309 -0.00102 -0.00300 12 O -0.00724 0.02633 -0.05922 13 O 0.00020 -0.00276 0.00112 14 O -0.00222 -0.04087 -0.35702 15 O -0.00113 0.00434 0.47300 16 O -0.46909 -0.00303 -0.69522 17 O 0.46914 -0.00398 -0.69306 18 O -0.00405 -0.00176 0.01217 19 O -0.02545 -0.07071 0.32820 20 O -0.01670 -0.01797 -0.04353 21 O 0.01461 -0.01362 -0.06031 22 O -0.00274 0.01642 -0.02221 23 O -0.00200 0.01601 0.00026 24 O 0.00315 -0.00068 0.00036 25 O -0.01018 -0.00337 -0.00177 26 O -0.01408 0.01337 -0.01253 27 O -0.01440 -0.00006 0.01084 28 O 0.01710 0.02734 -0.00170 29 O -0.00445 -0.00037 -0.34891 30 O 0.00248 -0.00196 0.50748 31 O -0.46850 0.00333 -0.69488 32 O 0.47019 0.00370 -0.69297 33 O -0.00982 0.00854 0.00708 34 O -0.01889 0.00052 0.56884 35 O -0.01758 0.01511 -0.04571 36 O 0.01342 0.01236 -0.06277 37 O 0.01337 0.00447 -0.02943 38 O 0.00151 -0.01256 0.03474 39 O 0.00531 -0.00014 -0.00265 40 O -0.00428 0.00580 0.00034 41 O 0.00013 0.00411 -0.01048 42 O 0.00699 0.00976 -0.00368 43 O -0.00636 -0.00199 0.00978 44 O -0.00057 0.00722 1.34525 45 O -0.00175 -0.00632 1.34215 46 O 0.00264 0.00069 1.35382 47 Ru 0.00130 0.01305 1.69624 48 Ru -0.00057 0.00088 -2.34973 49 Ru -0.00263 -0.07917 0.37239 50 Ru 0.01870 -0.00239 -0.37686 51 Ru 0.00477 -0.00603 -0.03120 52 Ru -0.00960 -0.00384 -0.06227 53 Ru 0.00812 0.03698 0.01924 54 Ru 0.00092 -0.08803 0.01068 55 Ru 0.00143 -0.01262 1.69573 56 Ru -0.00202 0.01673 -2.32423 57 Ru 0.00286 0.07062 0.37131 58 Ru 0.01448 0.06802 -0.36182 59 Ru 0.00829 -0.00553 -0.01023 60 Ru -0.00686 -0.01989 0.00465 61 Ru 0.01642 0.01414 0.04546 62 Ru -0.00215 -0.00057 1.71439 63 Ru -0.00817 -0.01735 -2.33132 64 Ru -0.01749 0.00554 0.37450 65 Ru 0.01717 -0.06517 -0.35955 66 Ru 0.02329 -0.00291 -0.03929 67 Ru 0.00288 0.03291 -0.07175 68 Ru -0.01796 -0.04559 -0.02638 69 O 0.07370 -0.02210 -0.05613 70 O -0.00705 -0.00537 -0.02273 71 O -0.00522 0.02684 -0.00592 72 O -0.00718 -0.00611 -0.00119 73 Ni 0.00548 0.01507 0.01628 74 Ni 0.00289 0.01404 0.00745 75 O -0.06992 -0.00433 0.13690 76 H -0.03785 0.01176 -0.04761 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191895 -0.000890 20.172203 ( 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 0.010929 0.032936 23.353854 ( 0.0000, 0.0000, 0.0000) 9 O 3.181204 0.016102 22.707860 ( 0.0000, 0.0000, 0.0000) 10 O 1.235232 1.553732 21.408617 ( 0.0000, 0.0000, 0.0000) 11 O 5.144952 1.552645 21.416881 ( 0.0000, 0.0000, 0.0000) 12 O -0.000450 0.075730 25.797730 ( 0.0000, 0.0000, 0.0000) 13 O 4.428405 1.556112 24.658348 ( 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 3.191682 3.107479 20.172863 ( 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 0.011329 3.073105 23.353659 ( 0.0000, 0.0000, 0.0000) 23 O 3.183144 3.087633 22.704800 ( 0.0000, 0.0000, 0.0000) 24 O 1.242210 4.652367 21.413013 ( 0.0000, 0.0000, 0.0000) 25 O 5.139026 4.650887 21.417231 ( 0.0000, 0.0000, 0.0000) 26 O 0.012756 3.032417 25.796904 ( 0.0000, 0.0000, 0.0000) 27 O 4.430360 4.630358 24.565003 ( 0.0000, 0.0000, 0.0000) 28 O 1.975067 4.671842 24.631700 ( 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 3.192039 6.216949 20.174219 ( 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 0.012854 6.217309 23.317036 ( 0.0000, 0.0000, 0.0000) 38 O 3.185806 6.215996 22.681728 ( 0.0000, 0.0000, 0.0000) 39 O 1.242609 7.781700 21.414654 ( 0.0000, 0.0000, 0.0000) 40 O 5.139286 7.783396 21.418499 ( 0.0000, 0.0000, 0.0000) 41 O -0.062919 6.214937 25.686203 ( 0.0000, 0.0000, 0.0000) 42 O 4.426076 7.802254 24.567665 ( 0.0000, 0.0000, 0.0000) 43 O 1.976544 7.770525 24.660506 ( 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 -0.006016 -0.003690 21.433185 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184895 1.551836 21.457399 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208921 -0.029572 24.881675 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008067 1.554990 24.700331 ( 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 -0.006524 3.111455 21.431907 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189519 4.651997 21.440755 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213940 3.141034 24.866672 ( 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 -0.009571 6.217009 21.450997 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190378 7.782864 21.446385 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192826 6.220603 24.683588 ( 0.0000, 0.0000, 0.0000) 69 O 3.414651 6.180922 26.579797 ( 0.0000, 0.0000, 0.0000) 70 O 3.228428 3.081445 26.560669 ( 0.0000, 0.0000, 0.0000) 71 O 3.238127 0.029619 26.574255 ( 0.0000, 0.0000, 0.0000) 72 O 1.985900 1.551791 24.669975 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.002451 7.759286 24.567131 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.001838 4.673008 24.564891 ( 0.0000, 0.0000, 1.1000) 75 O 2.286738 6.225965 27.419605 ( 0.0000, 0.0000, 0.0000) 76 H 2.727209 6.146068 28.295600 ( 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 08:24:50 -2.41 +inf -552.721159 3 1 +0.0000 iter: 2 08:25:52 -1.25 -1.52 -674.267302 35 1 -0.0000 iter: 3 08:26:53 -1.62 -1.15 -535.954962 36 1 -0.0000 iter: 4 08:27:54 -2.47 -2.58 -535.870795 3 1 -0.0000 iter: 5 08:28:54 -2.93 -2.81 -535.820965 3 1 -0.0000 iter: 6 08:29:55 -3.25 -2.99 -535.805509 3 1 -0.0000 iter: 7 08:30:55 -4.05 -3.15 -535.807395 2 1 -0.0000 iter: 8 08:31:56 -4.26 -3.05 -535.798648 3 1 -0.0000 iter: 9 08:32:56 -4.75 -3.38 -535.797427 2 1 -0.0000 iter: 10 08:33:58 -5.06 -3.44 -535.797110 3 1 -0.0000 iter: 11 08:34:59 -5.48 -3.49 -535.798141 3 1 -0.0000 iter: 12 08:35:59 -5.64 -3.34 -535.796666 2 1 -0.0000 iter: 13 08:37:00 -5.78 -3.54 -535.795913 2 1 -0.0000 iter: 14 08:38:02 -5.61 -3.69 -535.795403 3 1 +0.0000 iter: 15 08:39:03 -6.17 -3.76 -535.795353 2 1 +0.0000 iter: 16 08:40:03 -6.08 -3.80 -535.795099 3 1 +0.0000 iter: 17 08:41:04 -6.16 -3.72 -535.794784 2 1 +0.0000 iter: 18 08:42:04 -6.41 -3.94 -535.794645 2 1 +0.0000 iter: 19 08:43:05 -6.47 -4.00 -535.794452 2 1 -0.0000 iter: 20 08:44:06 -6.56 -4.15 -535.794382 2 1 +0.0000 Converged after 20 iterations. Dipole moment: (-57.063463, -58.058079, -0.019988) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000000) 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, 0.000000) 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, -0.000000) 52 Ru ( 0.000000, 0.000000, 0.000001) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, 0.000001) 55 Ru ( 0.000000, 0.000000, -0.000001) 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, -0.000000) 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, -0.000001) 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, -0.000000) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 O ( 0.000000, 0.000000, -0.000000) 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, -0.000000) 74 Ni ( 0.000000, 0.000000, -0.000001) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +396.607862 Potential: -560.297554 External: +0.000000 XC: -397.219251 Entropy (-ST): -0.420877 Local: +25.325000 -------------------------- Free energy: -536.004820 Extrapolated: -535.794382 Dipole-layer corrected work functions: 5.704156, 5.764798 eV Spin contamination: 0.000007 electrons Fermi level: -5.73448 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.80789 0.27093 -5.80789 0.27093 0 347 -5.79292 0.25431 -5.79292 0.25431 0 348 -5.78980 0.25049 -5.78980 0.25049 0 349 -5.68119 0.08541 -5.68119 0.08541 1 346 -5.82528 0.28670 -5.82528 0.28670 1 347 -5.80022 0.26278 -5.80022 0.26278 1 348 -5.72274 0.14719 -5.72274 0.14719 1 349 -5.69263 0.10072 -5.69263 0.10072 No gap Forces in eV/Ang: 0 O -0.00414 0.04103 -0.34636 1 O 0.00234 -0.00442 0.47580 2 O -0.45742 -0.00018 -0.67990 3 O 0.45960 0.00040 -0.67863 4 O -0.00355 -0.00599 0.01988 5 O -0.02542 0.06659 0.33060 6 O 0.00789 0.00130 -0.02623 7 O -0.01033 -0.00031 -0.04518 8 O -0.00163 0.01121 0.00538 9 O 0.00005 0.00592 0.00037 10 O 0.00203 -0.00048 -0.00082 11 O -0.01147 -0.00132 -0.00044 12 O -0.00485 0.02797 -0.03807 13 O 0.00447 -0.00306 -0.00049 14 O -0.00215 -0.04152 -0.34655 15 O -0.00107 0.00410 0.47171 16 O -0.46695 -0.00314 -0.68821 17 O 0.46703 -0.00405 -0.68609 18 O -0.00257 0.00228 0.01883 19 O -0.02561 -0.07066 0.32414 20 O -0.02074 -0.01754 -0.04077 21 O 0.01865 -0.01320 -0.05743 22 O -0.00321 0.00635 -0.01950 23 O -0.00143 0.00834 0.00038 24 O 0.00323 -0.00526 0.00185 25 O -0.00798 -0.00033 0.00064 26 O -0.01249 0.00739 -0.00143 27 O -0.01255 0.01334 0.00867 28 O 0.00858 0.01954 0.00148 29 O -0.00451 -0.00021 -0.33755 30 O 0.00247 -0.00206 0.50664 31 O -0.46639 0.00344 -0.68787 32 O 0.46812 0.00380 -0.68604 33 O -0.00908 0.00401 0.00945 34 O -0.01808 0.00022 0.57003 35 O -0.02154 0.01469 -0.04265 36 O 0.01733 0.01196 -0.05956 37 O 0.01325 0.00743 -0.01238 38 O -0.00078 -0.01018 0.01905 39 O 0.00483 0.00394 -0.00278 40 O -0.00495 0.00237 0.00004 41 O 0.00888 0.00028 0.00120 42 O -0.00015 -0.00806 -0.00421 43 O -0.00657 -0.00034 0.01286 44 O -0.00059 0.00784 1.35615 45 O -0.00187 -0.00690 1.35294 46 O 0.00267 0.00069 1.36462 47 Ru 0.00125 0.01339 1.71367 48 Ru -0.00080 0.00082 -2.31262 49 Ru -0.00271 -0.08041 0.37160 50 Ru 0.01819 -0.00208 -0.37485 51 Ru 0.00084 -0.00554 -0.00655 52 Ru -0.00901 -0.00349 -0.02670 53 Ru 0.00922 0.04426 0.03008 54 Ru -0.00416 -0.05610 0.03928 55 Ru 0.00135 -0.01295 1.71334 56 Ru -0.00199 0.01734 -2.28546 57 Ru 0.00276 0.07146 0.37152 58 Ru 0.01409 0.06819 -0.35957 59 Ru 0.00095 -0.00521 0.00754 60 Ru -0.00837 -0.01883 0.02583 61 Ru 0.01570 0.00983 0.04871 62 Ru -0.00216 -0.00060 1.73225 63 Ru -0.00803 -0.01789 -2.29240 64 Ru -0.01763 0.00603 0.37424 65 Ru 0.01694 -0.06561 -0.35726 66 Ru 0.02183 -0.00120 -0.01567 67 Ru 0.00193 0.03008 -0.04097 68 Ru -0.02959 -0.05285 0.00825 69 O 0.08925 -0.02208 -0.07405 70 O -0.00567 0.00438 -0.02887 71 O -0.00557 0.01552 -0.01972 72 O -0.00965 -0.00263 0.00072 73 Ni 0.00700 0.01052 0.01879 74 Ni 0.00381 0.01554 0.01429 75 O -0.10667 0.00293 0.09010 76 H -0.02213 0.00801 -0.02084 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191617 -0.001377 20.172518 ( 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 0.011242 0.033644 23.355591 ( 0.0000, 0.0000, 0.0000) 9 O 3.180934 0.016971 22.708023 ( 0.0000, 0.0000, 0.0000) 10 O 1.235103 1.553683 21.408244 ( 0.0000, 0.0000, 0.0000) 11 O 5.142873 1.552378 21.416769 ( 0.0000, 0.0000, 0.0000) 12 O -0.000592 0.077215 25.795746 ( 0.0000, 0.0000, 0.0000) 13 O 4.429327 1.555960 24.659295 ( 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 3.191360 3.108447 20.173599 ( 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 0.011290 3.074626 23.354088 ( 0.0000, 0.0000, 0.0000) 23 O 3.182681 3.087650 22.705811 ( 0.0000, 0.0000, 0.0000) 24 O 1.242715 4.651210 21.413279 ( 0.0000, 0.0000, 0.0000) 25 O 5.138715 4.651734 21.417417 ( 0.0000, 0.0000, 0.0000) 26 O 0.011867 3.033407 25.797074 ( 0.0000, 0.0000, 0.0000) 27 O 4.429530 4.630472 24.565191 ( 0.0000, 0.0000, 0.0000) 28 O 1.975188 4.672149 24.631955 ( 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 3.191095 6.216862 20.174216 ( 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 0.013151 6.219023 23.317051 ( 0.0000, 0.0000, 0.0000) 38 O 3.184806 6.215927 22.683018 ( 0.0000, 0.0000, 0.0000) 39 O 1.243553 7.782528 21.414383 ( 0.0000, 0.0000, 0.0000) 40 O 5.139639 7.782679 21.418350 ( 0.0000, 0.0000, 0.0000) 41 O -0.059497 6.216968 25.687210 ( 0.0000, 0.0000, 0.0000) 42 O 4.424805 7.800931 24.566699 ( 0.0000, 0.0000, 0.0000) 43 O 1.978424 7.769483 24.662487 ( 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 -0.005657 -0.003750 21.432466 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184481 1.552093 21.454403 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208581 -0.030872 24.881945 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008567 1.551128 24.703820 ( 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 -0.005916 3.111359 21.432110 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189658 4.652059 21.440233 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214228 3.140791 24.867905 ( 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 -0.007871 6.216809 21.449611 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190988 7.783323 21.443350 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192431 6.220978 24.681884 ( 0.0000, 0.0000, 0.0000) 69 O 3.419115 6.180093 26.575429 ( 0.0000, 0.0000, 0.0000) 70 O 3.228063 3.082068 26.559325 ( 0.0000, 0.0000, 0.0000) 71 O 3.237400 0.029917 26.573225 ( 0.0000, 0.0000, 0.0000) 72 O 1.986412 1.552178 24.671101 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.001919 7.758890 24.570447 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.001537 4.674117 24.566621 ( 0.0000, 0.0000, 1.1000) 75 O 2.282290 6.225409 27.425082 ( 0.0000, 0.0000, 0.0000) 76 H 2.725093 6.146433 28.295166 ( 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 08:46:22 -3.05 +inf -535.839649 3 1 +0.0000 iter: 2 08:47:24 -3.47 -2.76 -536.401214 3 1 -0.0000 iter: 3 08:48:24 -3.85 -2.18 -535.806857 3 1 +0.0000 iter: 4 08:49:25 -4.31 -3.05 -535.797198 2 1 +0.0000 iter: 5 08:50:25 -4.62 -3.33 -535.797743 3 1 +0.0000 iter: 6 08:51:26 -4.62 -3.18 -535.793233 3 1 +0.0000 iter: 7 08:52:26 -5.48 -3.60 -535.793303 2 1 +0.0000 iter: 8 08:53:27 -5.53 -3.68 -535.794242 2 1 +0.0000 iter: 9 08:54:29 -5.81 -3.62 -535.794074 2 1 +0.0000 iter: 10 08:55:30 -5.96 -3.78 -535.794066 2 1 +0.0000 iter: 11 08:56:32 -5.62 -3.78 -535.794114 3 1 -0.0000 iter: 12 08:57:33 -5.74 -3.63 -535.793647 2 1 -0.0000 iter: 13 08:58:33 -5.68 -3.92 -535.793406 2 1 -0.0000 iter: 14 08:59:34 -5.48 -3.83 -535.793102 2 1 -0.0000 iter: 15 09:00:35 -5.94 -4.00 -535.792986 2 1 -0.0000 iter: 16 09:01:39 -6.14 -4.04 -535.793233 2 1 -0.0000 Converged after 16 iterations. Dipole moment: (-57.406789, -58.158004, -0.026730) |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, 0.000000) 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, 0.000000) 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, -0.000000) 52 Ru ( 0.000000, 0.000000, 0.000001) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, 0.000002) 55 Ru ( 0.000000, 0.000000, -0.000001) 56 Ru ( 0.000000, 0.000000, 0.000000) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000000) 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, -0.000001) 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, -0.000000) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, -0.000000) 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, -0.000000) 74 Ni ( 0.000000, 0.000000, -0.000001) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +396.825212 Potential: -560.495975 External: +0.000000 XC: -397.228870 Entropy (-ST): -0.421530 Local: +25.317165 -------------------------- Free energy: -536.003998 Extrapolated: -535.793233 Dipole-layer corrected work functions: 5.701885, 5.782982 eV Spin contamination: 0.000005 electrons Fermi level: -5.74243 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.81605 0.27114 -5.81605 0.27114 0 347 -5.80184 0.25547 -5.80184 0.25547 0 348 -5.79385 0.24553 -5.79385 0.24553 0 349 -5.68785 0.08377 -5.68785 0.08377 1 346 -5.83213 0.28581 -5.83213 0.28581 1 347 -5.81060 0.26543 -5.81060 0.26543 1 348 -5.73264 0.15040 -5.73264 0.15040 1 349 -5.70108 0.10142 -5.70108 0.10142 No gap Forces in eV/Ang: 0 O -0.00392 0.03892 -0.34406 1 O 0.00273 -0.00463 0.47915 2 O -0.45031 -0.00026 -0.68348 3 O 0.45192 0.00034 -0.68179 4 O -0.00189 0.00858 -0.01650 5 O -0.02630 0.06518 0.33376 6 O 0.01158 0.00155 -0.01503 7 O -0.01358 -0.00003 -0.03451 8 O 0.00334 -0.01102 -0.04326 9 O -0.00201 0.00268 -0.03021 10 O -0.00525 0.00109 -0.00532 11 O 0.02981 0.00220 -0.01206 12 O -0.00394 -0.03933 0.08606 13 O -0.01545 -0.00599 -0.01083 14 O -0.00190 -0.04234 -0.34445 15 O -0.00078 0.00439 0.47623 16 O -0.45988 -0.00303 -0.69159 17 O 0.45998 -0.00410 -0.68945 18 O -0.00200 -0.00946 -0.01234 19 O -0.02623 -0.07434 0.32912 20 O -0.01561 -0.01721 -0.03271 21 O 0.01311 -0.01295 -0.05086 22 O -0.00359 -0.04020 -0.01082 23 O -0.00174 0.00148 -0.03638 24 O 0.00287 0.01211 -0.00539 25 O 0.01304 -0.00925 -0.00909 26 O -0.00848 -0.03123 -0.01322 27 O 0.01600 0.00546 -0.01094 28 O -0.00676 0.01208 -0.00741 29 O -0.00465 0.00103 -0.33438 30 O 0.00292 -0.00223 0.51069 31 O -0.45917 0.00339 -0.69133 32 O 0.46102 0.00391 -0.68953 33 O -0.00440 0.00424 -0.00597 34 O -0.01265 -0.00107 0.57023 35 O -0.01624 0.01447 -0.03444 36 O 0.01146 0.01193 -0.05309 37 O 0.01526 -0.00947 -0.00634 38 O 0.00826 -0.00400 -0.04698 39 O 0.00046 -0.00282 -0.00416 40 O 0.00194 0.01115 -0.00654 41 O -0.01366 -0.00753 0.01512 42 O 0.04451 0.02573 -0.02096 43 O -0.06258 0.02742 -0.00916 44 O -0.00042 0.00824 1.36858 45 O -0.00178 -0.00735 1.36515 46 O 0.00250 0.00062 1.37851 47 Ru 0.00140 0.01285 1.70267 48 Ru -0.00120 0.00097 -2.29337 49 Ru -0.00368 -0.08104 0.37008 50 Ru 0.01639 0.00322 -0.36596 51 Ru -0.02039 0.00792 0.04923 52 Ru -0.00963 0.00115 0.07662 53 Ru 0.03086 0.06912 -0.01348 54 Ru -0.00687 0.16774 -0.03146 55 Ru 0.00142 -0.01259 1.70286 56 Ru -0.00219 0.01732 -2.26615 57 Ru 0.00219 0.07465 0.37976 58 Ru 0.01257 0.06436 -0.35364 59 Ru -0.04133 -0.00497 0.03260 60 Ru -0.00168 -0.00732 0.06795 61 Ru 0.01503 0.01869 -0.04713 62 Ru -0.00194 -0.00041 1.72229 63 Ru -0.00849 -0.01801 -2.27267 64 Ru -0.01961 0.00419 0.37625 65 Ru 0.01603 -0.06539 -0.35497 66 Ru -0.00263 0.00663 0.05102 67 Ru 0.00509 0.00457 0.06040 68 Ru -0.05544 -0.09974 0.04971 69 O -0.19999 0.00095 0.18614 70 O -0.00310 0.00401 0.05676 71 O -0.00229 0.01477 0.01678 72 O -0.01495 -0.01251 -0.01381 73 Ni 0.00524 0.00204 -0.05552 74 Ni 0.00166 0.00681 -0.02065 75 O 0.06832 0.02977 -0.32960 76 H 0.08483 -0.00697 0.12824 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191719 -0.001085 20.172414 ( 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 0.010951 0.033226 23.354201 ( 0.0000, 0.0000, 0.0000) 9 O 3.181098 0.016481 22.708040 ( 0.0000, 0.0000, 0.0000) 10 O 1.235144 1.553733 21.408500 ( 0.0000, 0.0000, 0.0000) 11 O 5.144245 1.552525 21.416775 ( 0.0000, 0.0000, 0.0000) 12 O -0.000688 0.076231 25.796974 ( 0.0000, 0.0000, 0.0000) 13 O 4.428652 1.556113 24.658597 ( 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 3.191521 3.107745 20.173243 ( 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 0.011246 3.073568 23.353621 ( 0.0000, 0.0000, 0.0000) 23 O 3.183033 3.087677 22.705045 ( 0.0000, 0.0000, 0.0000) 24 O 1.242374 4.651965 21.413074 ( 0.0000, 0.0000, 0.0000) 25 O 5.138924 4.651170 21.417205 ( 0.0000, 0.0000, 0.0000) 26 O 0.012283 3.032799 25.796649 ( 0.0000, 0.0000, 0.0000) 27 O 4.430142 4.630420 24.565189 ( 0.0000, 0.0000, 0.0000) 28 O 1.975071 4.672158 24.631748 ( 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 3.191632 6.217031 20.174392 ( 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 0.013226 6.217901 23.316887 ( 0.0000, 0.0000, 0.0000) 38 O 3.185597 6.215899 22.682233 ( 0.0000, 0.0000, 0.0000) 39 O 1.242962 7.782033 21.414625 ( 0.0000, 0.0000, 0.0000) 40 O 5.139414 7.783218 21.418502 ( 0.0000, 0.0000, 0.0000) 41 O -0.062128 6.216028 25.686250 ( 0.0000, 0.0000, 0.0000) 42 O 4.425747 7.801887 24.567415 ( 0.0000, 0.0000, 0.0000) 43 O 1.977011 7.770183 24.661191 ( 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 -0.005947 -0.003668 21.432905 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184679 1.551881 21.456596 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208783 -0.029902 24.881731 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008212 1.554026 24.701461 ( 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 -0.006443 3.111429 21.431956 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189536 4.652024 21.440820 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214023 3.141043 24.867146 ( 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 -0.008998 6.216955 21.450528 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190619 7.783085 21.445653 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192806 6.220538 24.683183 ( 0.0000, 0.0000, 0.0000) 69 O 3.415929 6.180468 26.578515 ( 0.0000, 0.0000, 0.0000) 70 O 3.228163 3.081598 26.560320 ( 0.0000, 0.0000, 0.0000) 71 O 3.237844 0.029984 26.573846 ( 0.0000, 0.0000, 0.0000) 72 O 1.985962 1.551903 24.670202 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.002273 7.759301 24.567880 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.001767 4.673583 24.565294 ( 0.0000, 0.0000, 1.1000) 75 O 2.284867 6.226064 27.421141 ( 0.0000, 0.0000, 0.0000) 76 H 2.726479 6.146308 28.295676 ( 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 09:03:55 -2.35 +inf -557.226094 4 1 -0.0000 iter: 2 09:04:57 -0.82 -1.45 -790.303443 37 1 +0.0117 iter: 3 09:05:58 -1.41 -0.99 -548.877320 36 1 +0.0000 iter: 4 09:06:59 -1.75 -1.57 -537.587706 4 1 +0.0000 iter: 5 09:08:00 -1.74 -2.06 -537.685750 2 1 +0.0000 iter: 6 09:09:01 -2.72 -1.94 -535.923131 3 1 +0.0000 iter: 7 09:10:02 -3.07 -2.63 -535.887052 3 1 +0.0000 iter: 8 09:11:02 -3.15 -2.68 -535.820023 3 1 +0.0000 iter: 9 09:12:03 -3.68 -2.93 -535.810389 3 1 +0.0000 iter: 10 09:13:04 -3.83 -3.12 -535.809668 3 1 +0.0000 iter: 11 09:14:06 -4.18 -3.02 -535.804007 3 1 +0.0000 iter: 12 09:15:07 -4.41 -3.20 -535.799295 2 1 +0.0000 iter: 13 09:16:07 -4.63 -3.35 -535.798278 3 1 -0.0000 iter: 14 09:17:08 -4.81 -3.39 -535.797376 2 1 -0.0000 iter: 15 09:18:09 -5.02 -3.43 -535.797146 3 1 +0.0000 iter: 16 09:19:10 -5.12 -3.43 -535.806040 3 1 -0.0000 iter: 17 09:20:11 -4.91 -3.05 -535.796947 2 1 -0.0000 iter: 18 09:21:12 -5.22 -3.48 -535.796491 3 1 -0.0000 iter: 19 09:22:13 -5.72 -3.54 -535.796081 2 1 +0.0000 iter: 20 09:23:14 -5.85 -3.67 -535.795712 3 1 +0.0000 iter: 21 09:24:15 -5.85 -3.79 -535.795454 2 1 +0.0001 iter: 22 09:25:16 -6.54 -3.94 -535.795536 2 1 +0.0000 iter: 23 09:26:16 -6.09 -3.85 -535.795154 3 1 +0.0001 iter: 24 09:27:17 -6.31 -3.95 -535.795021 2 1 +0.0000 iter: 25 09:28:17 -6.51 -4.08 -535.794941 2 1 +0.0000 Converged after 25 iterations. Dipole moment: (-57.134893, -58.127163, -0.019148) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000016) 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, -0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000013) 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, 0.000001) 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, -0.000001) 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, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 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, 0.000000) 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, -0.000001) 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, -0.000005) 48 Ru ( 0.000000, 0.000000, -0.000002) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000004) 51 Ru ( 0.000000, 0.000000, -0.000016) 52 Ru ( 0.000000, 0.000000, -0.000005) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, 0.000053) 55 Ru ( 0.000000, 0.000000, -0.000005) 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, -0.000015) 60 Ru ( 0.000000, 0.000000, -0.000002) 61 Ru ( 0.000000, 0.000000, 0.000001) 62 Ru ( 0.000000, 0.000000, -0.000006) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, 0.000002) 66 Ru ( 0.000000, 0.000000, -0.000001) 67 Ru ( 0.000000, 0.000000, -0.000001) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 O ( 0.000000, 0.000000, 0.000000) 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, -0.000002) 74 Ni ( 0.000000, 0.000000, -0.000002) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +396.590381 Potential: -560.291840 External: +0.000000 XC: -397.211488 Entropy (-ST): -0.420981 Local: +25.328496 -------------------------- Free energy: -536.005431 Extrapolated: -535.794941 Dipole-layer corrected work functions: 5.711091, 5.769185 eV Spin contamination: 0.000101 electrons Fermi level: -5.74014 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.81356 0.27094 -5.81356 0.27094 0 347 -5.79864 0.25438 -5.79864 0.25438 0 348 -5.79551 0.25055 -5.79550 0.25054 0 349 -5.68700 0.08559 -5.68700 0.08560 1 346 -5.83105 0.28679 -5.83105 0.28679 1 347 -5.80587 0.26277 -5.80588 0.26277 1 348 -5.72827 0.14698 -5.72827 0.14698 1 349 -5.69823 0.10064 -5.69823 0.10064 No gap Forces in eV/Ang: 0 O -0.00417 0.04167 -0.35370 1 O 0.00252 -0.00466 0.47440 2 O -0.45789 -0.00025 -0.68140 3 O 0.45998 0.00036 -0.68006 4 O -0.00206 0.00127 0.00122 5 O -0.02505 0.06559 0.32904 6 O 0.01113 0.00141 -0.02458 7 O -0.01342 -0.00028 -0.04353 8 O -0.00108 -0.00529 -0.01021 9 O 0.00088 -0.00117 -0.01167 10 O 0.00133 -0.00018 -0.00307 11 O 0.00815 0.00029 -0.00457 12 O -0.00379 0.00025 -0.00729 13 O -0.00595 -0.00575 -0.00149 14 O -0.00218 -0.04253 -0.35370 15 O -0.00099 0.00436 0.47066 16 O -0.46741 -0.00309 -0.68973 17 O 0.46749 -0.00405 -0.68757 18 O -0.00194 -0.00215 0.00028 19 O -0.02506 -0.07143 0.32506 20 O -0.01741 -0.01757 -0.03977 21 O 0.01540 -0.01323 -0.05671 22 O -0.00301 -0.01139 -0.01565 23 O -0.00064 0.00714 -0.01287 24 O 0.00110 0.00214 0.00075 25 O 0.00070 -0.00495 -0.00107 26 O -0.01066 -0.00404 -0.00692 27 O 0.00053 0.00572 0.00802 28 O 0.00434 0.00866 -0.00177 29 O -0.00465 -0.00017 -0.34406 30 O 0.00276 -0.00217 0.50644 31 O -0.46676 0.00346 -0.68945 32 O 0.46853 0.00384 -0.68757 33 O -0.00426 0.00204 -0.00290 34 O -0.01657 0.00030 0.56547 35 O -0.01840 0.01476 -0.04137 36 O 0.01411 0.01212 -0.05874 37 O 0.01084 -0.00493 -0.01238 38 O 0.00418 -0.00397 -0.00608 39 O -0.00020 -0.00054 -0.00498 40 O -0.00273 0.00507 -0.00362 41 O -0.00878 -0.00994 -0.00383 42 O 0.01643 0.01079 -0.00156 43 O -0.02659 0.01649 0.00308 44 O -0.00050 0.00752 1.36349 45 O -0.00177 -0.00665 1.36021 46 O 0.00257 0.00069 1.37202 47 Ru 0.00132 0.01309 1.71602 48 Ru -0.00077 0.00092 -2.31683 49 Ru -0.00326 -0.08111 0.36936 50 Ru 0.01809 -0.00010 -0.38068 51 Ru -0.00167 -0.00331 -0.01247 52 Ru -0.00815 -0.00051 -0.02258 53 Ru 0.01200 0.03358 0.01911 54 Ru -0.00614 -0.02435 0.00338 55 Ru 0.00141 -0.01271 1.71579 56 Ru -0.00197 0.01711 -2.29041 57 Ru 0.00252 0.07234 0.37081 58 Ru 0.01381 0.06756 -0.36543 59 Ru -0.00285 -0.00313 0.00498 60 Ru -0.00750 -0.01912 0.02478 61 Ru 0.01690 0.02246 0.02394 62 Ru -0.00219 -0.00052 1.73495 63 Ru -0.00817 -0.01774 -2.29738 64 Ru -0.01862 0.00608 0.37277 65 Ru 0.01683 -0.06610 -0.36367 66 Ru 0.01598 0.00042 -0.01219 67 Ru 0.00128 0.02590 -0.03497 68 Ru -0.02628 -0.05339 0.00662 69 O 0.00433 -0.01576 -0.00566 70 O -0.00341 -0.00138 0.01005 71 O -0.00350 0.01824 0.00333 72 O -0.01068 -0.00845 -0.00349 73 Ni 0.00676 0.00705 -0.00138 74 Ni 0.00416 0.01516 0.00041 75 O -0.04636 0.01316 0.00142 76 H 0.00318 0.00423 0.00789 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191653 -0.001093 20.172425 ( 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 0.010897 0.033250 23.354057 ( 0.0000, 0.0000, 0.0000) 9 O 3.181087 0.016537 22.708037 ( 0.0000, 0.0000, 0.0000) 10 O 1.235097 1.553745 21.408482 ( 0.0000, 0.0000, 0.0000) 11 O 5.144262 1.552495 21.416705 ( 0.0000, 0.0000, 0.0000) 12 O -0.000844 0.076187 25.796883 ( 0.0000, 0.0000, 0.0000) 13 O 4.428586 1.556105 24.658610 ( 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 3.191468 3.107736 20.173290 ( 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 0.011186 3.073482 23.353499 ( 0.0000, 0.0000, 0.0000) 23 O 3.183053 3.087704 22.704937 ( 0.0000, 0.0000, 0.0000) 24 O 1.242367 4.651912 21.413080 ( 0.0000, 0.0000, 0.0000) 25 O 5.138969 4.651187 21.417155 ( 0.0000, 0.0000, 0.0000) 26 O 0.012087 3.032847 25.796402 ( 0.0000, 0.0000, 0.0000) 27 O 4.430234 4.630430 24.565359 ( 0.0000, 0.0000, 0.0000) 28 O 1.975004 4.672232 24.631730 ( 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 3.191546 6.217089 20.174442 ( 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 0.013452 6.217912 23.316786 ( 0.0000, 0.0000, 0.0000) 38 O 3.185676 6.215890 22.682182 ( 0.0000, 0.0000, 0.0000) 39 O 1.242986 7.782107 21.414632 ( 0.0000, 0.0000, 0.0000) 40 O 5.139449 7.783236 21.418506 ( 0.0000, 0.0000, 0.0000) 41 O -0.062377 6.216357 25.685999 ( 0.0000, 0.0000, 0.0000) 42 O 4.425830 7.801968 24.567507 ( 0.0000, 0.0000, 0.0000) 43 O 1.976853 7.770273 24.661287 ( 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 -0.005951 -0.003647 21.432675 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184599 1.551879 21.456473 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208723 -0.030032 24.881763 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008179 1.553921 24.701458 ( 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 -0.006463 3.111457 21.431925 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189496 4.651979 21.440961 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214051 3.141235 24.867266 ( 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 -0.008900 6.216961 21.450368 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190665 7.783211 21.445598 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192950 6.220471 24.683232 ( 0.0000, 0.0000, 0.0000) 69 O 3.415918 6.180260 26.578374 ( 0.0000, 0.0000, 0.0000) 70 O 3.228044 3.081550 26.560552 ( 0.0000, 0.0000, 0.0000) 71 O 3.237781 0.030242 26.573851 ( 0.0000, 0.0000, 0.0000) 72 O 1.985883 1.551860 24.670141 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.002228 7.759380 24.567720 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.001759 4.673863 24.565191 ( 0.0000, 0.0000, 1.1000) 75 O 2.284282 6.226375 27.421213 ( 0.0000, 0.0000, 0.0000) 76 H 2.726395 6.146418 28.295886 ( 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 09:30:34 -4.19 +inf -536.031940 2 1 +0.0000 iter: 2 09:31:35 -2.95 -2.39 -540.597957 3 1 +0.0000 iter: 3 09:32:36 -3.09 -1.71 -535.806750 3 1 +0.0000 iter: 4 09:33:36 -3.96 -3.20 -535.800694 3 1 +0.0000 iter: 5 09:34:37 -4.64 -3.43 -535.797393 2 1 +0.0000 iter: 6 09:35:37 -4.91 -3.69 -535.796539 2 1 +0.0000 iter: 7 09:36:38 -5.47 -3.68 -535.795196 2 1 +0.0000 iter: 8 09:37:39 -5.97 -4.16 -535.795177 2 1 +0.0000 iter: 9 09:38:42 -6.30 -4.20 -535.794982 2 1 +0.0001 Converged after 9 iterations. Dipole moment: (-57.107887, -58.139475, -0.019366) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000056) 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, -0.000002) 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, 0.000008) 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, -0.000002) 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, -0.000000) 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, -0.000001) 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, -0.000000) 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, -0.000001) 48 Ru ( 0.000000, 0.000000, 0.000006) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000002) 51 Ru ( 0.000000, 0.000000, -0.000011) 52 Ru ( 0.000000, 0.000000, -0.000005) 53 Ru ( 0.000000, 0.000000, 0.000002) 54 Ru ( 0.000000, 0.000000, 0.000032) 55 Ru ( 0.000000, 0.000000, -0.000001) 56 Ru ( 0.000000, 0.000000, 0.000007) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, -0.000010) 60 Ru ( 0.000000, 0.000000, -0.000002) 61 Ru ( 0.000000, 0.000000, 0.000002) 62 Ru ( 0.000000, 0.000000, -0.000002) 63 Ru ( 0.000000, 0.000000, 0.000008) 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, -0.000001) 68 Ru ( 0.000000, 0.000000, -0.000001) 69 O ( 0.000000, 0.000000, 0.000000) 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, 0.000004) 74 Ni ( 0.000000, 0.000000, 0.000003) 75 O ( 0.000000, 0.000000, 0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +396.466148 Potential: -560.161303 External: +0.000000 XC: -397.217451 Entropy (-ST): -0.421062 Local: +25.328155 -------------------------- Free energy: -536.005514 Extrapolated: -535.794982 Dipole-layer corrected work functions: 5.707894, 5.766648 eV Spin contamination: 0.000064 electrons Fermi level: -5.73727 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.81060 0.27084 -5.81059 0.27084 0 347 -5.79578 0.25439 -5.79577 0.25438 0 348 -5.79224 0.25004 -5.79223 0.25004 0 349 -5.68386 0.08524 -5.68386 0.08525 1 346 -5.82810 0.28672 -5.82810 0.28672 1 347 -5.80321 0.26299 -5.80320 0.26298 1 348 -5.72574 0.14753 -5.72574 0.14753 1 349 -5.69540 0.10070 -5.69540 0.10069 No gap Forces in eV/Ang: 0 O -0.00391 0.04105 -0.34562 1 O 0.00254 -0.00445 0.48447 2 O -0.45218 -0.00026 -0.69429 3 O 0.45428 0.00036 -0.69298 4 O -0.00437 -0.00246 0.00534 5 O -0.02550 0.06652 0.34139 6 O 0.01158 0.00149 -0.01987 7 O -0.01389 -0.00017 -0.03925 8 O -0.00022 0.00103 -0.00459 9 O -0.00025 0.00152 -0.00723 10 O 0.00347 0.00001 -0.00570 11 O -0.00125 -0.00175 -0.00749 12 O -0.00599 0.01369 -0.01871 13 O 0.00060 -0.00275 -0.00820 14 O -0.00197 -0.04218 -0.34546 15 O -0.00101 0.00416 0.48092 16 O -0.46178 -0.00310 -0.70243 17 O 0.46186 -0.00414 -0.70020 18 O -0.00371 -0.00466 0.00546 19 O -0.02591 -0.07209 0.33045 20 O -0.01704 -0.01755 -0.03504 21 O 0.01494 -0.01319 -0.05258 22 O -0.00376 -0.00466 -0.02895 23 O -0.00152 0.01442 -0.01237 24 O 0.00645 -0.00065 0.00018 25 O -0.00314 -0.00343 -0.00308 26 O -0.01375 -0.00414 -0.00843 27 O -0.01316 0.00766 0.00513 28 O 0.01392 0.01464 -0.00308 29 O -0.00465 0.00010 -0.33598 30 O 0.00277 -0.00219 0.51576 31 O -0.46113 0.00347 -0.70214 32 O 0.46289 0.00395 -0.70023 33 O -0.00756 0.00794 -0.00504 34 O -0.01623 0.00035 0.57925 35 O -0.01772 0.01467 -0.03723 36 O 0.01344 0.01200 -0.05511 37 O 0.01589 -0.00421 -0.00799 38 O 0.00559 -0.01124 0.00410 39 O 0.00673 0.00272 -0.00485 40 O -0.00668 0.00605 -0.00347 41 O -0.00095 0.00572 -0.00314 42 O 0.00087 0.00847 -0.00966 43 O -0.01528 0.01956 0.00594 44 O -0.00040 0.00784 1.34627 45 O -0.00162 -0.00694 1.34301 46 O 0.00259 0.00065 1.35519 47 Ru 0.00130 0.01304 1.68966 48 Ru -0.00080 0.00100 -2.32559 49 Ru -0.00357 -0.08097 0.37482 50 Ru 0.01785 0.00027 -0.36815 51 Ru -0.00271 -0.00187 0.00272 52 Ru -0.00663 -0.00034 -0.00305 53 Ru 0.01446 0.04735 0.00951 54 Ru -0.00609 -0.00657 0.00403 55 Ru 0.00139 -0.01263 1.68945 56 Ru -0.00201 0.01670 -2.29924 57 Ru 0.00250 0.07199 0.37755 58 Ru 0.01362 0.06755 -0.35392 59 Ru -0.00553 -0.00594 0.00921 60 Ru -0.00650 -0.01723 0.02565 61 Ru 0.01636 0.00823 0.01274 62 Ru -0.00208 -0.00055 1.70830 63 Ru -0.00830 -0.01740 -2.30620 64 Ru -0.01908 0.00638 0.38040 65 Ru 0.01676 -0.06673 -0.35255 66 Ru 0.01092 0.00065 -0.00554 67 Ru -0.00002 0.01988 -0.02113 68 Ru -0.04076 -0.05487 0.01092 69 O 0.06673 -0.01430 -0.04396 70 O -0.00762 0.00150 0.00503 71 O -0.00523 0.02002 -0.00237 72 O -0.01537 -0.00838 -0.00799 73 Ni 0.00623 0.00720 -0.00086 74 Ni 0.00419 0.01102 0.00112 75 O -0.10076 0.01877 0.04950 76 H -0.01152 0.00740 -0.00556 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.189638 -0.000969 20.172534 ( 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 0.008929 0.033930 23.348007 ( 0.0000, 0.0000, 0.0000) 9 O 3.180792 0.017877 22.707100 ( 0.0000, 0.0000, 0.0000) 10 O 1.233303 1.554189 21.408179 ( 0.0000, 0.0000, 0.0000) 11 O 5.146410 1.551776 21.414625 ( 0.0000, 0.0000, 0.0000) 12 O -0.006143 0.073644 25.795535 ( 0.0000, 0.0000, 0.0000) 13 O 4.425324 1.555492 24.659317 ( 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 3.189813 3.107211 20.174387 ( 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 0.009218 3.069345 23.349749 ( 0.0000, 0.0000, 0.0000) 23 O 3.183812 3.088254 22.700539 ( 0.0000, 0.0000, 0.0000) 24 O 1.241501 4.650602 21.413233 ( 0.0000, 0.0000, 0.0000) 25 O 5.141018 4.651263 21.415458 ( 0.0000, 0.0000, 0.0000) 26 O 0.005650 3.034180 25.788219 ( 0.0000, 0.0000, 0.0000) 27 O 4.434609 4.630798 24.571588 ( 0.0000, 0.0000, 0.0000) 28 O 1.971821 4.674317 24.631232 ( 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 3.189114 6.218831 20.176328 ( 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 0.020861 6.217539 23.312983 ( 0.0000, 0.0000, 0.0000) 38 O 3.188801 6.216073 22.679050 ( 0.0000, 0.0000, 0.0000) 39 O 1.242910 7.784165 21.414862 ( 0.0000, 0.0000, 0.0000) 40 O 5.140785 7.784060 21.418590 ( 0.0000, 0.0000, 0.0000) 41 O -0.072858 6.225806 25.677128 ( 0.0000, 0.0000, 0.0000) 42 O 4.429971 7.805394 24.571555 ( 0.0000, 0.0000, 0.0000) 43 O 1.969739 7.773773 24.663954 ( 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 -0.006013 -0.003117 21.423848 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.181864 1.551797 21.452119 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206555 -0.034916 24.883245 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006460 1.550229 24.699678 ( 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 -0.007025 3.112826 21.430814 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187910 4.650019 21.446035 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214939 3.148765 24.871639 ( 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 -0.005989 6.217228 21.444603 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192067 7.787953 21.443828 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198915 6.218702 24.685674 ( 0.0000, 0.0000, 0.0000) 69 O 3.412959 6.172969 26.575093 ( 0.0000, 0.0000, 0.0000) 70 O 3.224254 3.079542 26.569521 ( 0.0000, 0.0000, 0.0000) 71 O 3.235848 0.039010 26.574748 ( 0.0000, 0.0000, 0.0000) 72 O 1.983062 1.550075 24.668140 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.000761 7.762311 24.561074 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.001513 4.683621 24.561014 ( 0.0000, 0.0000, 1.1000) 75 O 2.265581 6.237537 27.420913 ( 0.0000, 0.0000, 0.0000) 76 H 2.725029 6.149974 28.304560 ( 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 09:40:59 -2.09 +inf -536.986857 4 1 +0.0001 iter: 2 09:42:00 -2.11 -2.06 -553.253754 3 1 -0.0000 iter: 3 09:43:02 -2.40 -1.52 -536.179011 4 1 +0.0001 iter: 4 09:44:03 -2.70 -2.32 -535.816241 3 1 +0.0001 iter: 5 09:45:04 -3.53 -2.87 -535.801265 2 1 +0.0001 iter: 6 09:46:04 -3.99 -3.07 -535.794045 3 1 +0.0001 iter: 7 09:47:05 -4.17 -3.13 -535.784012 3 1 +0.0001 iter: 8 09:48:06 -4.29 -3.30 -535.782840 3 1 +0.0001 iter: 9 09:49:06 -4.39 -3.33 -535.782374 3 1 +0.0001 iter: 10 09:50:08 -4.54 -3.29 -535.792381 2 1 +0.0001 iter: 11 09:51:10 -4.48 -2.98 -535.780889 3 1 +0.0001 iter: 12 09:52:11 -4.66 -3.45 -535.780092 2 1 +0.0001 iter: 13 09:53:12 -4.87 -3.52 -535.779533 3 1 +0.0000 iter: 14 09:54:13 -5.06 -3.61 -535.779693 3 1 +0.0000 iter: 15 09:55:14 -5.09 -3.47 -535.778726 2 1 +0.0000 iter: 16 09:56:16 -5.39 -3.57 -535.778362 3 1 +0.0000 iter: 17 09:57:16 -5.40 -3.76 -535.778015 2 1 +0.0000 iter: 18 09:58:17 -5.14 -3.87 -535.777985 3 1 +0.0000 iter: 19 09:59:18 -5.36 -3.92 -535.779361 2 1 +0.0000 iter: 20 10:00:19 -5.69 -3.51 -535.777976 2 1 +0.0000 iter: 21 10:01:20 -5.82 -3.95 -535.778047 2 1 +0.0000 iter: 22 10:02:21 -5.71 -4.02 -535.778090 2 1 +0.0000 iter: 23 10:03:24 -5.94 -4.05 -535.778546 2 1 +0.0000 iter: 24 10:04:26 -6.58 -3.78 -535.778124 2 1 +0.0000 iter: 25 10:05:26 -6.92 -4.11 -535.778120 2 1 +0.0000 Converged after 25 iterations. Dipole moment: (-56.037272, -58.503776, -0.027576) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000013) 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, 0.000005) 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, -0.000001) 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, -0.000000) 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, -0.000001) 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, -0.000000) 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, 0.000002) 51 Ru ( 0.000000, 0.000000, -0.000006) 52 Ru ( 0.000000, 0.000000, -0.000003) 53 Ru ( 0.000000, 0.000000, 0.000002) 54 Ru ( 0.000000, 0.000000, 0.000019) 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, 0.000001) 59 Ru ( 0.000000, 0.000000, -0.000006) 60 Ru ( 0.000000, 0.000000, -0.000001) 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, -0.000001) 67 Ru ( 0.000000, 0.000000, -0.000000) 68 Ru ( 0.000000, 0.000000, -0.000001) 69 O ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, 0.000002) 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, 0.000001) 75 O ( 0.000000, 0.000000, 0.000000) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +395.088425 Potential: -559.145615 External: +0.000000 XC: -396.837375 Entropy (-ST): -0.421724 Local: +25.327306 -------------------------- Free energy: -535.988982 Extrapolated: -535.778120 Dipole-layer corrected work functions: 5.706776, 5.790438 eV Spin contamination: 0.000043 electrons Fermi level: -5.74861 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.81951 0.26834 -5.81950 0.26834 0 347 -5.80700 0.25425 -5.80700 0.25425 0 348 -5.80421 0.25083 -5.80420 0.25083 0 349 -5.69193 0.08116 -5.69193 0.08116 1 346 -5.83884 0.28624 -5.83884 0.28624 1 347 -5.81382 0.26219 -5.81382 0.26219 1 348 -5.73712 0.14760 -5.73712 0.14761 1 349 -5.70740 0.10163 -5.70740 0.10163 No gap Forces in eV/Ang: 0 O -0.00400 0.04314 -0.34648 1 O 0.00380 -0.00667 0.47855 2 O -0.45150 -0.00100 -0.68862 3 O 0.45371 -0.00011 -0.68741 4 O 0.01896 0.02688 -0.05816 5 O -0.02287 0.06344 0.25712 6 O 0.01261 0.00120 -0.01762 7 O -0.01591 -0.00143 -0.03932 8 O 0.01308 -0.00327 0.00935 9 O 0.00232 0.00730 0.01224 10 O 0.03642 0.00746 -0.04623 11 O -0.09346 0.01769 -0.02849 12 O 0.00736 0.04180 0.00450 13 O -0.00079 0.03545 0.00617 14 O -0.00137 -0.04046 -0.34696 15 O -0.00107 0.00725 0.47688 16 O -0.46188 -0.00270 -0.69695 17 O 0.46222 -0.00392 -0.69413 18 O 0.00912 0.01976 -0.03110 19 O -0.02305 -0.06947 0.30877 20 O -0.01883 -0.01651 -0.03203 21 O 0.01601 -0.01256 -0.05309 22 O 0.01806 0.11023 0.04762 23 O 0.00742 -0.01504 0.09984 24 O 0.04334 0.02257 -0.01344 25 O -0.06683 0.02656 0.01215 26 O 0.01441 -0.03054 0.03024 27 O -0.08046 0.02709 -0.04865 28 O 0.14388 0.04624 -0.00733 29 O -0.00489 -0.00027 -0.33708 30 O 0.00374 -0.00407 0.50927 31 O -0.46016 0.00393 -0.69790 32 O 0.46287 0.00412 -0.69493 33 O 0.02478 -0.03105 -0.01588 34 O -0.00734 0.01288 0.52641 35 O -0.01800 0.01528 -0.03417 36 O 0.01081 0.01366 -0.05878 37 O -0.00694 0.07855 -0.08738 38 O -0.01257 0.02957 0.10898 39 O 0.05156 -0.01640 -0.04251 40 O -0.01602 -0.01802 -0.03684 41 O 0.07201 -0.03262 0.10893 42 O -0.10637 -0.11927 -0.05841 43 O 0.21816 -0.12243 -0.03121 44 O -0.00119 0.00729 1.34231 45 O -0.00232 -0.00706 1.34000 46 O 0.00241 0.00090 1.35405 47 Ru 0.00136 0.01326 1.70437 48 Ru -0.00047 0.00231 -2.32584 49 Ru -0.00570 -0.08098 0.35309 50 Ru 0.01682 0.01233 -0.39709 51 Ru -0.00444 0.00098 0.12602 52 Ru 0.06059 0.00183 0.09543 53 Ru -0.03633 0.21950 0.04205 54 Ru -0.02719 0.08015 -0.01616 55 Ru 0.00152 -0.01282 1.70291 56 Ru -0.00166 0.01614 -2.29827 57 Ru 0.00341 0.07374 0.37851 58 Ru 0.01231 0.05794 -0.37769 59 Ru -0.01717 -0.07592 0.00958 60 Ru 0.03681 0.08370 -0.10457 61 Ru -0.05207 -0.26185 0.18541 62 Ru -0.00232 -0.00029 1.72315 63 Ru -0.00964 -0.01754 -2.30438 64 Ru -0.02205 0.00729 0.40477 65 Ru 0.01813 -0.07548 -0.38629 66 Ru -0.05140 0.00116 0.07541 67 Ru -0.02644 -0.11497 0.04634 68 Ru -0.21823 0.08311 -0.06504 69 O -0.34739 0.01216 0.39047 70 O -0.01179 0.03456 -0.26965 71 O 0.00834 -0.06949 -0.02965 72 O 0.07202 0.06564 0.03720 73 Ni -0.03878 0.03509 0.00166 74 Ni 0.00072 -0.19429 -0.01724 75 O 0.76375 -0.07342 0.47437 76 H -0.37056 0.06631 -0.59789 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191457 -0.001002 20.172323 ( 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 0.010701 0.033368 23.353305 ( 0.0000, 0.0000, 0.0000) 9 O 3.181054 0.016656 22.707791 ( 0.0000, 0.0000, 0.0000) 10 O 1.234920 1.553805 21.408397 ( 0.0000, 0.0000, 0.0000) 11 O 5.144505 1.552458 21.416442 ( 0.0000, 0.0000, 0.0000) 12 O -0.001447 0.075880 25.796995 ( 0.0000, 0.0000, 0.0000) 13 O 4.428118 1.556040 24.658743 ( 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 3.191287 3.107704 20.173324 ( 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 0.010989 3.072998 23.353153 ( 0.0000, 0.0000, 0.0000) 23 O 3.183132 3.087705 22.704482 ( 0.0000, 0.0000, 0.0000) 24 O 1.242283 4.651803 21.413075 ( 0.0000, 0.0000, 0.0000) 25 O 5.139178 4.651211 21.416977 ( 0.0000, 0.0000, 0.0000) 26 O 0.011344 3.032916 25.795570 ( 0.0000, 0.0000, 0.0000) 27 O 4.430752 4.630538 24.566083 ( 0.0000, 0.0000, 0.0000) 28 O 1.974704 4.672427 24.631688 ( 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 3.191317 6.217214 20.174632 ( 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 0.014282 6.217914 23.316240 ( 0.0000, 0.0000, 0.0000) 38 O 3.186059 6.216022 22.681753 ( 0.0000, 0.0000, 0.0000) 39 O 1.242987 7.782306 21.414578 ( 0.0000, 0.0000, 0.0000) 40 O 5.139593 7.783300 21.418455 ( 0.0000, 0.0000, 0.0000) 41 O -0.063549 6.217271 25.685163 ( 0.0000, 0.0000, 0.0000) 42 O 4.426204 7.802225 24.567937 ( 0.0000, 0.0000, 0.0000) 43 O 1.976156 7.770631 24.661550 ( 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 -0.005971 -0.003606 21.431738 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184320 1.551895 21.456056 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208469 -0.030385 24.881918 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007863 1.553611 24.701159 ( 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 -0.006555 3.111562 21.431882 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189327 4.651783 21.441521 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214133 3.141928 24.867968 ( 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 -0.008620 6.217005 21.449754 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190806 7.783692 21.445408 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193349 6.220318 24.683576 ( 0.0000, 0.0000, 0.0000) 69 O 3.415193 6.179367 26.578439 ( 0.0000, 0.0000, 0.0000) 70 O 3.227599 3.081372 26.561410 ( 0.0000, 0.0000, 0.0000) 71 O 3.237553 0.031161 26.574049 ( 0.0000, 0.0000, 0.0000) 72 O 1.985629 1.551720 24.669998 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.002089 7.759784 24.566938 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.001706 4.674821 24.564681 ( 0.0000, 0.0000, 1.1000) 75 O 2.282638 6.227692 27.421397 ( 0.0000, 0.0000, 0.0000) 76 H 2.726050 6.146881 28.296538 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:07:42 -2.23 +inf -537.984699 4 1 +0.0000 iter: 2 10:08:43 -1.92 -1.96 -568.212564 4 1 -0.0000 iter: 3 10:09:45 -2.04 -1.38 -537.418103 4 1 -0.0000 iter: 4 10:10:46 -3.15 -2.02 -535.943020 3 1 +0.0000 iter: 5 10:11:50 -3.96 -2.63 -535.890176 3 1 +0.0000 iter: 6 10:12:51 -3.74 -2.73 -535.873955 3 1 +0.0000 iter: 7 10:13:51 -3.78 -2.63 -536.000255 3 1 +0.0000 iter: 8 10:14:52 -3.83 -2.46 -535.815585 3 1 +0.0000 iter: 9 10:15:52 -4.17 -2.97 -535.800953 3 1 +0.0000 iter: 10 10:16:53 -4.63 -3.25 -535.800687 2 1 +0.0000 iter: 11 10:17:54 -4.77 -3.21 -535.804462 2 1 +0.0000 iter: 12 10:18:55 -5.12 -3.10 -535.797754 3 1 +0.0000 iter: 13 10:19:57 -5.25 -3.41 -535.797265 3 1 +0.0000 iter: 14 10:21:01 -5.13 -3.47 -535.796821 3 1 +0.0000 iter: 15 10:22:02 -5.23 -3.50 -535.796391 3 1 +0.0000 iter: 16 10:23:02 -5.04 -3.60 -535.795928 3 1 +0.0000 iter: 17 10:24:03 -5.59 -3.58 -535.796572 3 1 +0.0000 iter: 18 10:25:04 -5.64 -3.53 -535.795626 3 1 +0.0000 iter: 19 10:26:06 -5.47 -3.77 -535.795376 3 1 +0.0000 iter: 20 10:27:08 -5.59 -3.87 -535.795217 2 1 +0.0000 iter: 21 10:28:09 -5.69 -4.01 -535.795140 2 1 +0.0000 iter: 22 10:29:10 -6.15 -4.02 -535.795044 2 1 +0.0000 Converged after 22 iterations. Dipole moment: (-56.982472, -58.194784, -0.017951) |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, -0.000001) 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, 0.000007) 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, 0.000007) 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, -0.000001) 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, -0.000000) 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, -0.000004) 48 Ru ( 0.000000, 0.000000, -0.000005) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000002) 51 Ru ( 0.000000, 0.000000, -0.000007) 52 Ru ( 0.000000, 0.000000, -0.000002) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, 0.000033) 55 Ru ( 0.000000, 0.000000, -0.000004) 56 Ru ( 0.000000, 0.000000, 0.000003) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, -0.000007) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, -0.000006) 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, -0.000001) 68 Ru ( 0.000000, 0.000000, -0.000001) 69 O ( 0.000000, 0.000000, 0.000000) 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, -0.000005) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +396.081728 Potential: -559.851273 External: +0.000000 XC: -397.171796 Entropy (-ST): -0.421266 Local: +25.356930 -------------------------- Free energy: -536.005677 Extrapolated: -535.795044 Dipole-layer corrected work functions: 5.706952, 5.761415 eV Spin contamination: 0.000071 electrons Fermi level: -5.73418 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.80744 0.27077 -5.80744 0.27077 0 347 -5.79256 0.25424 -5.79256 0.25424 0 348 -5.79023 0.25139 -5.79023 0.25138 0 349 -5.68136 0.08599 -5.68136 0.08599 1 346 -5.82550 0.28711 -5.82550 0.28711 1 347 -5.79910 0.26185 -5.79910 0.26185 1 348 -5.72173 0.14602 -5.72173 0.14602 1 349 -5.69219 0.10053 -5.69219 0.10053 No gap Forces in eV/Ang: 0 O -0.00416 0.04146 -0.35381 1 O 0.00275 -0.00481 0.47796 2 O -0.45647 -0.00029 -0.68715 3 O 0.45851 0.00037 -0.68578 4 O -0.00067 -0.00368 0.00309 5 O -0.02503 0.06601 0.32845 6 O 0.01210 0.00228 -0.02892 7 O -0.01433 0.00024 -0.04690 8 O 0.00738 -0.00466 0.01368 9 O 0.00070 0.00041 -0.00594 10 O 0.00412 0.00061 -0.00259 11 O -0.00586 0.00118 0.00079 12 O 0.00424 0.01275 -0.01008 13 O 0.01150 -0.00261 0.00681 14 O -0.00211 -0.04253 -0.35099 15 O -0.00092 0.00460 0.47405 16 O -0.46596 -0.00307 -0.69560 17 O 0.46605 -0.00402 -0.69338 18 O -0.00187 0.00248 0.00732 19 O -0.02542 -0.06980 0.32288 20 O -0.01625 -0.01781 -0.04347 21 O 0.01458 -0.01323 -0.06023 22 O 0.00414 0.00568 -0.01865 23 O -0.00189 0.00828 0.00104 24 O 0.00534 0.00268 0.00124 25 O -0.00721 -0.00314 -0.00020 26 O -0.00775 -0.00899 0.02490 27 O -0.01375 0.01363 0.01303 28 O 0.01610 0.02007 -0.00230 29 O -0.00488 0.00014 -0.34289 30 O 0.00291 -0.00236 0.50841 31 O -0.46528 0.00349 -0.69524 32 O 0.46716 0.00378 -0.69330 33 O -0.00312 0.00110 -0.00361 34 O -0.01560 0.00003 0.56562 35 O -0.01828 0.01450 -0.04406 36 O 0.01425 0.01202 -0.06169 37 O 0.00924 -0.00768 -0.00318 38 O -0.00697 -0.00918 -0.00151 39 O 0.00615 -0.00197 -0.01030 40 O -0.00698 0.00423 -0.01032 41 O 0.03294 -0.00936 0.00906 42 O 0.00522 -0.00529 -0.00348 43 O -0.01051 0.00348 0.00354 44 O -0.00045 0.00716 1.35029 45 O -0.00169 -0.00623 1.34692 46 O 0.00244 0.00058 1.35859 47 Ru 0.00130 0.01325 1.71174 48 Ru -0.00073 0.00093 -2.33097 49 Ru -0.00492 -0.08249 0.36241 50 Ru 0.01832 0.00448 -0.38258 51 Ru -0.00354 0.00258 -0.01211 52 Ru -0.01557 0.00486 -0.01613 53 Ru 0.00333 0.05901 0.01551 54 Ru -0.00741 -0.02060 -0.02287 55 Ru 0.00137 -0.01299 1.71122 56 Ru -0.00191 0.01658 -2.30576 57 Ru 0.00169 0.07111 0.36412 58 Ru 0.01378 0.06406 -0.36472 59 Ru -0.00427 -0.00792 0.01715 60 Ru -0.01375 -0.02528 0.03838 61 Ru 0.02235 0.00901 0.01631 62 Ru -0.00225 -0.00036 1.73044 63 Ru -0.00837 -0.01711 -2.31224 64 Ru -0.02029 0.00866 0.37146 65 Ru 0.01704 -0.06886 -0.36526 66 Ru 0.02003 -0.00617 -0.02334 67 Ru -0.00055 0.02637 -0.03588 68 Ru -0.00772 -0.07866 0.06928 69 O 0.08056 0.00158 -0.11187 70 O 0.00516 0.00120 -0.00952 71 O 0.00281 0.00308 -0.01556 72 O -0.00630 -0.00447 0.00803 73 Ni 0.00439 0.01075 0.00995 74 Ni -0.00222 0.00780 0.00015 75 O -0.04208 0.02049 0.04343 76 H -0.04075 0.00344 -0.05042 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191454 -0.000966 20.172149 ( 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 0.010840 0.033334 23.353344 ( 0.0000, 0.0000, 0.0000) 9 O 3.181009 0.016649 22.707509 ( 0.0000, 0.0000, 0.0000) 10 O 1.234865 1.553821 21.408331 ( 0.0000, 0.0000, 0.0000) 11 O 5.144501 1.552511 21.416453 ( 0.0000, 0.0000, 0.0000) 12 O -0.001456 0.075831 25.797319 ( 0.0000, 0.0000, 0.0000) 13 O 4.428177 1.555959 24.658982 ( 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 3.191241 3.107798 20.173263 ( 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 0.011084 3.072989 23.353218 ( 0.0000, 0.0000, 0.0000) 23 O 3.183042 3.087677 22.704481 ( 0.0000, 0.0000, 0.0000) 24 O 1.242283 4.651791 21.413061 ( 0.0000, 0.0000, 0.0000) 25 O 5.139201 4.651207 21.416938 ( 0.0000, 0.0000, 0.0000) 26 O 0.011162 3.032811 25.795845 ( 0.0000, 0.0000, 0.0000) 27 O 4.430859 4.630637 24.566401 ( 0.0000, 0.0000, 0.0000) 28 O 1.974628 4.672526 24.631714 ( 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 3.191285 6.217162 20.174622 ( 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 0.014329 6.217886 23.316190 ( 0.0000, 0.0000, 0.0000) 38 O 3.185959 6.216110 22.681461 ( 0.0000, 0.0000, 0.0000) 39 O 1.243025 7.782302 21.414385 ( 0.0000, 0.0000, 0.0000) 40 O 5.139641 7.783271 21.418257 ( 0.0000, 0.0000, 0.0000) 41 O -0.063148 6.217279 25.685402 ( 0.0000, 0.0000, 0.0000) 42 O 4.426307 7.802148 24.567978 ( 0.0000, 0.0000, 0.0000) 43 O 1.976012 7.770579 24.661711 ( 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 -0.005967 -0.003568 21.431213 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184095 1.552054 21.455614 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208275 -0.030454 24.881897 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007732 1.553362 24.700846 ( 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 -0.006518 3.111596 21.432033 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189203 4.651620 21.441743 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214247 3.142060 24.868147 ( 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 -0.008398 6.216915 21.449233 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190882 7.783854 21.444962 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193751 6.220099 24.684409 ( 0.0000, 0.0000, 0.0000) 69 O 3.415524 6.179344 26.577352 ( 0.0000, 0.0000, 0.0000) 70 O 3.227641 3.081407 26.561547 ( 0.0000, 0.0000, 0.0000) 71 O 3.237536 0.031132 26.574063 ( 0.0000, 0.0000, 0.0000) 72 O 1.985639 1.551692 24.670236 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.002038 7.759844 24.567130 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.001734 4.675104 24.564653 ( 0.0000, 0.0000, 1.1000) 75 O 2.282566 6.228109 27.421528 ( 0.0000, 0.0000, 0.0000) 76 H 2.725558 6.146947 28.296266 ( 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 10:31:27 -3.11 +inf -539.155166 3 1 -0.0000 iter: 2 10:32:28 -1.89 -1.86 -581.661810 4 1 -0.0000 iter: 3 10:33:29 -2.05 -1.34 -536.819544 4 1 -0.0000 iter: 4 10:34:30 -3.17 -2.11 -535.894475 3 1 -0.0000 iter: 5 10:35:34 -3.99 -2.65 -535.849817 3 1 +0.0000 iter: 6 10:36:37 -4.07 -2.81 -535.823873 2 1 -0.0000 iter: 7 10:37:37 -3.79 -2.92 -535.901953 3 1 +0.0000 iter: 8 10:38:38 -4.19 -2.59 -535.801046 3 1 -0.0000 iter: 9 10:39:39 -4.87 -3.35 -535.798255 3 1 -0.0000 iter: 10 10:40:40 -5.07 -3.52 -535.796833 2 1 -0.0000 iter: 11 10:41:42 -5.37 -3.59 -535.797536 3 1 -0.0000 iter: 12 10:42:45 -5.90 -3.50 -535.796469 3 1 +0.0000 iter: 13 10:43:48 -5.99 -3.66 -535.796134 2 1 +0.0000 iter: 14 10:44:49 -5.68 -3.80 -535.795956 3 1 +0.0000 iter: 15 10:45:55 -5.91 -3.88 -535.795849 3 1 +0.0000 iter: 16 10:46:59 -6.01 -3.89 -535.797013 3 1 +0.0000 iter: 17 10:48:00 -6.04 -3.45 -535.795626 2 1 -0.0000 iter: 18 10:49:02 -6.49 -4.05 -535.795437 2 1 -0.0000 Converged after 18 iterations. Dipole moment: (-57.018517, -58.188208, -0.021285) |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, 0.000002) 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, -0.000000) 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, -0.000001) 48 Ru ( 0.000000, 0.000000, 0.000000) 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, -0.000002) 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, -0.000000) 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, 0.000000) 61 Ru ( 0.000000, 0.000000, 0.000000) 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, -0.000000) 67 Ru ( 0.000000, 0.000000, 0.000000) 68 Ru ( 0.000000, 0.000000, -0.000001) 69 O ( 0.000000, 0.000000, -0.000000) 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, 0.000000) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +397.009648 Potential: -560.718000 External: +0.000000 XC: -397.207865 Entropy (-ST): -0.420327 Local: +25.330944 -------------------------- Free energy: -536.005601 Extrapolated: -535.795437 Dipole-layer corrected work functions: 5.705923, 5.770501 eV Spin contamination: 0.000018 electrons Fermi level: -5.73821 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.81115 0.27045 -5.81115 0.27045 0 347 -5.79686 0.25457 -5.79686 0.25456 0 348 -5.79321 0.25009 -5.79321 0.25009 0 349 -5.68400 0.08424 -5.68400 0.08424 1 346 -5.82917 0.28682 -5.82917 0.28682 1 347 -5.80433 0.26319 -5.80433 0.26319 1 348 -5.72678 0.14769 -5.72678 0.14769 1 349 -5.69651 0.10093 -5.69651 0.10093 No gap Forces in eV/Ang: 0 O -0.00395 0.04059 -0.34462 1 O 0.00260 -0.00483 0.47813 2 O -0.45462 -0.00035 -0.68675 3 O 0.45668 0.00030 -0.68543 4 O 0.00009 0.00234 -0.00589 5 O -0.02531 0.06618 0.32659 6 O 0.01010 0.00165 -0.02296 7 O -0.01258 -0.00019 -0.04249 8 O 0.00124 -0.00300 0.00349 9 O 0.00010 0.00166 -0.00812 10 O 0.00751 0.00088 -0.00951 11 O -0.01053 0.00186 -0.00791 12 O -0.00358 0.01210 -0.03046 13 O -0.00008 0.00141 -0.00766 14 O -0.00200 -0.04157 -0.34450 15 O -0.00113 0.00465 0.47538 16 O -0.46416 -0.00291 -0.69482 17 O 0.46434 -0.00396 -0.69262 18 O -0.00129 -0.00347 -0.00219 19 O -0.02539 -0.07120 0.32326 20 O -0.01871 -0.01737 -0.03724 21 O 0.01644 -0.01300 -0.05505 22 O -0.00145 0.01261 -0.01302 23 O -0.00135 0.01015 0.00171 24 O 0.00699 0.00260 -0.00179 25 O -0.00691 -0.00178 -0.00068 26 O -0.00997 -0.00636 -0.01260 27 O -0.01275 0.01608 -0.00032 28 O 0.02038 0.01898 -0.00184 29 O -0.00472 0.00039 -0.33616 30 O 0.00284 -0.00228 0.50831 31 O -0.46338 0.00338 -0.69470 32 O 0.46535 0.00380 -0.69272 33 O -0.00270 0.00317 -0.00855 34 O -0.01484 0.00138 0.56781 35 O -0.01942 0.01459 -0.03914 36 O 0.01459 0.01206 -0.05758 37 O 0.00485 0.00573 -0.01677 38 O 0.00234 -0.00668 0.01086 39 O 0.00680 -0.00087 -0.01183 40 O -0.00457 0.00351 -0.01035 41 O 0.00597 -0.00396 0.00691 42 O -0.00223 -0.01273 -0.01202 43 O 0.00428 0.00001 0.00132 44 O -0.00050 0.00740 1.36137 45 O -0.00182 -0.00650 1.35828 46 O 0.00264 0.00055 1.37057 47 Ru 0.00131 0.01319 1.69781 48 Ru -0.00067 0.00075 -2.31848 49 Ru -0.00346 -0.08046 0.37057 50 Ru 0.01779 0.00318 -0.37082 51 Ru -0.00353 -0.00402 0.02501 52 Ru 0.00536 -0.00368 0.01614 53 Ru 0.01157 0.05941 0.03047 54 Ru -0.00288 0.00604 0.01099 55 Ru 0.00143 -0.01282 1.69750 56 Ru -0.00204 0.01656 -2.29241 57 Ru 0.00288 0.07258 0.37782 58 Ru 0.01321 0.06330 -0.35503 59 Ru -0.00950 -0.01174 0.00378 60 Ru 0.00162 0.00193 0.00958 61 Ru 0.00663 -0.01973 0.02885 62 Ru -0.00204 -0.00048 1.71616 63 Ru -0.00859 -0.01694 -2.29867 64 Ru -0.01916 0.00552 0.38586 65 Ru 0.01669 -0.06622 -0.35577 66 Ru 0.00049 0.00318 0.01648 67 Ru -0.00269 -0.00143 -0.00186 68 Ru -0.06598 -0.03180 -0.02137 69 O 0.00873 -0.00898 0.01965 70 O -0.00707 0.00499 -0.01718 71 O -0.00248 0.00372 -0.01534 72 O -0.00006 -0.00082 -0.00442 73 Ni 0.00188 0.00807 -0.00395 74 Ni 0.00474 -0.01467 -0.00006 75 O -0.00788 0.01593 0.05352 76 H -0.02048 0.00832 -0.02650 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191489 -0.000900 20.171976 ( 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 0.010897 0.033301 23.353420 ( 0.0000, 0.0000, 0.0000) 9 O 3.181001 0.016626 22.707354 ( 0.0000, 0.0000, 0.0000) 10 O 1.234905 1.553834 21.408257 ( 0.0000, 0.0000, 0.0000) 11 O 5.144442 1.552561 21.416430 ( 0.0000, 0.0000, 0.0000) 12 O -0.001452 0.075834 25.797276 ( 0.0000, 0.0000, 0.0000) 13 O 4.428165 1.555972 24.659018 ( 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 3.191240 3.107809 20.173148 ( 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 0.011122 3.073109 23.353286 ( 0.0000, 0.0000, 0.0000) 23 O 3.183008 3.087668 22.704561 ( 0.0000, 0.0000, 0.0000) 24 O 1.242293 4.651823 21.413033 ( 0.0000, 0.0000, 0.0000) 25 O 5.139184 4.651205 21.416941 ( 0.0000, 0.0000, 0.0000) 26 O 0.011105 3.032733 25.795862 ( 0.0000, 0.0000, 0.0000) 27 O 4.430884 4.630787 24.566477 ( 0.0000, 0.0000, 0.0000) 28 O 1.974669 4.672575 24.631733 ( 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 3.191316 6.217118 20.174538 ( 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 0.014259 6.217920 23.316074 ( 0.0000, 0.0000, 0.0000) 38 O 3.185946 6.216166 22.681386 ( 0.0000, 0.0000, 0.0000) 39 O 1.243032 7.782267 21.414234 ( 0.0000, 0.0000, 0.0000) 40 O 5.139649 7.783252 21.418116 ( 0.0000, 0.0000, 0.0000) 41 O -0.063001 6.217166 25.685548 ( 0.0000, 0.0000, 0.0000) 42 O 4.426270 7.801942 24.567954 ( 0.0000, 0.0000, 0.0000) 43 O 1.976084 7.770512 24.661713 ( 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 -0.005989 -0.003588 21.431304 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184126 1.552062 21.455708 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208266 -0.030269 24.882074 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007697 1.553432 24.700789 ( 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 -0.006575 3.111546 21.432065 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189228 4.651702 21.441746 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214244 3.141914 24.868300 ( 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 -0.008432 6.216929 21.449312 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190878 7.783753 21.445001 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193473 6.220094 24.684353 ( 0.0000, 0.0000, 0.0000) 69 O 3.415510 6.179332 26.577412 ( 0.0000, 0.0000, 0.0000) 70 O 3.227630 3.081459 26.561489 ( 0.0000, 0.0000, 0.0000) 71 O 3.237538 0.031008 26.573993 ( 0.0000, 0.0000, 0.0000) 72 O 1.985732 1.551733 24.670303 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.002045 7.759902 24.567120 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.001711 4.674966 24.564626 ( 0.0000, 0.0000, 1.1000) 75 O 2.282731 6.228335 27.421748 ( 0.0000, 0.0000, 0.0000) 76 H 2.725469 6.146976 28.296194 ( 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 10:51:19 -4.49 +inf -535.842846 3 1 -0.0000 iter: 2 10:52:21 -3.60 -2.74 -536.668977 3 1 +0.0000 iter: 3 10:53:22 -3.83 -2.11 -535.838335 3 1 +0.0000 iter: 4 10:54:23 -4.00 -2.77 -535.797128 2 1 +0.0000 iter: 5 10:55:25 -4.76 -3.59 -535.795979 3 1 +0.0000 iter: 6 10:56:26 -5.24 -3.75 -535.795369 3 1 +0.0000 iter: 7 10:57:26 -5.94 -3.89 -535.796138 2 1 +0.0000 iter: 8 10:58:27 -5.79 -3.62 -535.795181 3 1 +0.0000 iter: 9 10:59:28 -6.35 -3.80 -535.795161 2 1 +0.0000 iter: 10 11:00:29 -6.24 -3.94 -535.795104 2 1 +0.0000 iter: 11 11:01:30 -6.65 -4.45 -535.795107 2 1 -0.0000 Converged after 11 iterations. Dipole moment: (-57.019737, -58.192677, -0.020498) |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, 0.000001) 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, -0.000000) 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, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000002) 52 Ru ( 0.000000, 0.000000, -0.000001) 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, 0.000000) 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, 0.000000) 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, 0.000000) 68 Ru ( 0.000000, 0.000000, -0.000001) 69 O ( 0.000000, 0.000000, -0.000000) 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, -0.000001) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +395.866257 Potential: -559.624935 External: +0.000000 XC: -397.160245 Entropy (-ST): -0.421063 Local: +25.334348 -------------------------- Free energy: -536.005638 Extrapolated: -535.795107 Dipole-layer corrected work functions: 5.707814, 5.770003 eV Spin contamination: 0.000014 electrons Fermi level: -5.73891 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.81200 0.27060 -5.81200 0.27060 0 347 -5.79726 0.25420 -5.79726 0.25420 0 348 -5.79494 0.25137 -5.79494 0.25137 0 349 -5.68587 0.08572 -5.68587 0.08572 1 346 -5.83023 0.28711 -5.83023 0.28711 1 347 -5.80390 0.26193 -5.80390 0.26193 1 348 -5.72663 0.14630 -5.72663 0.14630 1 349 -5.69701 0.10065 -5.69701 0.10065 No gap Forces in eV/Ang: 0 O -0.00413 0.04197 -0.35146 1 O 0.00275 -0.00507 0.47690 2 O -0.45363 -0.00035 -0.69001 3 O 0.45567 0.00031 -0.68866 4 O 0.00035 0.00417 -0.00979 5 O -0.02544 0.06622 0.32069 6 O 0.01341 0.00170 -0.02543 7 O -0.01589 -0.00023 -0.04455 8 O 0.00024 -0.00487 -0.00694 9 O 0.00082 0.00243 -0.00825 10 O 0.00610 0.00181 -0.01016 11 O -0.01317 0.00396 -0.00897 12 O -0.00323 0.01084 -0.01118 13 O -0.00540 0.00106 0.00365 14 O -0.00201 -0.04276 -0.35101 15 O -0.00090 0.00491 0.47412 16 O -0.46323 -0.00307 -0.69843 17 O 0.46333 -0.00409 -0.69614 18 O -0.00191 0.00152 -0.00526 19 O -0.02546 -0.07137 0.32507 20 O -0.01549 -0.01766 -0.04072 21 O 0.01329 -0.01320 -0.05820 22 O -0.00162 0.01356 -0.01186 23 O -0.00028 0.00722 0.00751 24 O 0.00873 0.00306 -0.00241 25 O -0.01133 0.00004 -0.00091 26 O -0.00920 -0.00759 0.00201 27 O -0.01688 0.00319 -0.00525 28 O 0.02846 0.01443 -0.00646 29 O -0.00464 0.00006 -0.34126 30 O 0.00285 -0.00230 0.50926 31 O -0.46240 0.00355 -0.69825 32 O 0.46431 0.00390 -0.69620 33 O -0.00264 -0.00132 -0.00510 34 O -0.01479 0.00120 0.55932 35 O -0.01659 0.01488 -0.04181 36 O 0.01189 0.01234 -0.06012 37 O 0.00860 0.01055 -0.03550 38 O 0.00079 -0.00273 0.02150 39 O 0.00766 -0.00099 -0.01375 40 O -0.00554 0.00077 -0.01236 41 O 0.01087 -0.00403 0.02303 42 O -0.00653 -0.00253 -0.01692 43 O 0.01508 0.00042 -0.00204 44 O -0.00056 0.00737 1.34541 45 O -0.00180 -0.00653 1.34244 46 O 0.00260 0.00061 1.35457 47 Ru 0.00132 0.01316 1.70747 48 Ru -0.00088 0.00087 -2.33196 49 Ru -0.00375 -0.08029 0.36345 50 Ru 0.01818 0.00305 -0.38269 51 Ru -0.00206 -0.00262 0.01435 52 Ru 0.00160 -0.00214 -0.00069 53 Ru 0.00989 0.05039 0.01131 54 Ru -0.00235 0.00098 0.00953 55 Ru 0.00140 -0.01281 1.70696 56 Ru -0.00191 0.01698 -2.30562 57 Ru 0.00238 0.07243 0.36978 58 Ru 0.01361 0.06555 -0.36658 59 Ru -0.00640 -0.01022 0.00053 60 Ru -0.00074 -0.00431 0.00736 61 Ru 0.00938 -0.01050 0.01003 62 Ru -0.00220 -0.00045 1.72636 63 Ru -0.00844 -0.01748 -2.31203 64 Ru -0.01919 0.00553 0.37506 65 Ru 0.01698 -0.06846 -0.36763 66 Ru 0.00382 0.00172 0.00223 67 Ru -0.00284 0.00580 -0.01622 68 Ru -0.05232 -0.03569 -0.02159 69 O -0.00995 -0.00891 0.06895 70 O -0.00594 0.00395 -0.01222 71 O -0.00230 0.00488 -0.01248 72 O 0.00024 0.00193 0.00568 73 Ni -0.00030 0.01001 0.00129 74 Ni 0.00222 -0.01515 0.00452 75 O -0.00314 0.01854 0.01485 76 H -0.01221 0.00746 -0.01881 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.192216 0.000523 20.168160 ( 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 0.012219 0.032694 23.354808 ( 0.0000, 0.0000, 0.0000) 9 O 3.180773 0.016197 22.704034 ( 0.0000, 0.0000, 0.0000) 10 O 1.235848 1.554130 21.406474 ( 0.0000, 0.0000, 0.0000) 11 O 5.142543 1.553764 21.415798 ( 0.0000, 0.0000, 0.0000) 12 O -0.001224 0.076318 25.797168 ( 0.0000, 0.0000, 0.0000) 13 O 4.427751 1.556249 24.660068 ( 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 3.191136 3.108331 20.170564 ( 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 0.011994 3.075896 23.354681 ( 0.0000, 0.0000, 0.0000) 23 O 3.182171 3.087488 22.706738 ( 0.0000, 0.0000, 0.0000) 24 O 1.242870 4.652429 21.412297 ( 0.0000, 0.0000, 0.0000) 25 O 5.138343 4.651365 21.416939 ( 0.0000, 0.0000, 0.0000) 26 O 0.010024 3.030885 25.797114 ( 0.0000, 0.0000, 0.0000) 27 O 4.430792 4.633242 24.567571 ( 0.0000, 0.0000, 0.0000) 28 O 1.976335 4.673522 24.631871 ( 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 3.191926 6.216029 20.172772 ( 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 0.012739 6.219033 23.312925 ( 0.0000, 0.0000, 0.0000) 38 O 3.185595 6.217496 22.680906 ( 0.0000, 0.0000, 0.0000) 39 O 1.243550 7.781574 21.410843 ( 0.0000, 0.0000, 0.0000) 40 O 5.139564 7.782635 21.415003 ( 0.0000, 0.0000, 0.0000) 41 O -0.058917 6.214841 25.690225 ( 0.0000, 0.0000, 0.0000) 42 O 4.424606 7.797866 24.566618 ( 0.0000, 0.0000, 0.0000) 43 O 1.978742 7.768920 24.661563 ( 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 -0.006305 -0.004023 21.433057 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184607 1.552440 21.456880 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208201 -0.026607 24.884834 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007081 1.554811 24.700686 ( 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 -0.007488 3.110543 21.432593 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189718 4.653146 21.441369 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214338 3.138792 24.870501 ( 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 -0.009085 6.217105 21.450327 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190799 7.781755 21.444955 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.187829 6.219957 24.683017 ( 0.0000, 0.0000, 0.0000) 69 O 3.415933 6.179361 26.580964 ( 0.0000, 0.0000, 0.0000) 70 O 3.227426 3.082748 26.560056 ( 0.0000, 0.0000, 0.0000) 71 O 3.237493 0.028146 26.572395 ( 0.0000, 0.0000, 0.0000) 72 O 1.987777 1.552795 24.672175 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.002346 7.760917 24.568041 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.001328 4.671869 24.564858 ( 0.0000, 0.0000, 1.1000) 75 O 2.285423 6.232891 27.425431 ( 0.0000, 0.0000, 0.0000) 76 H 2.723734 6.147515 28.294236 ( 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 11:03:46 -2.68 +inf -538.970231 3 1 -0.0000 iter: 2 11:04:47 -1.87 -1.87 -579.122096 4 1 -0.0000 iter: 3 11:05:48 -1.96 -1.35 -536.921209 4 1 -0.0000 iter: 4 11:06:50 -3.10 -2.09 -535.886978 3 1 -0.0000 iter: 5 11:07:51 -3.91 -2.66 -535.847379 3 1 -0.0000 iter: 6 11:08:52 -3.93 -2.81 -535.817720 3 1 -0.0000 iter: 7 11:09:53 -3.78 -2.92 -535.904295 3 1 -0.0000 iter: 8 11:10:53 -4.15 -2.58 -535.797280 3 1 -0.0000 iter: 9 11:11:55 -4.85 -3.24 -535.794639 2 1 -0.0000 iter: 10 11:12:55 -5.08 -3.36 -535.793205 3 1 -0.0000 iter: 11 11:13:57 -5.36 -3.42 -535.794314 3 1 -0.0000 iter: 12 11:14:58 -5.76 -3.35 -535.792666 3 1 -0.0000 iter: 13 11:16:02 -5.96 -3.49 -535.792102 3 1 -0.0000 iter: 14 11:17:03 -5.60 -3.62 -535.791780 3 1 -0.0000 iter: 15 11:18:04 -5.61 -3.69 -535.791630 3 1 -0.0000 iter: 16 11:19:04 -5.78 -3.71 -535.793594 3 1 -0.0000 iter: 17 11:20:05 -5.69 -3.34 -535.791269 2 1 -0.0000 iter: 18 11:21:05 -5.70 -3.91 -535.791064 3 1 -0.0000 iter: 19 11:22:06 -5.86 -4.00 -535.790965 2 1 -0.0000 iter: 20 11:23:08 -6.11 -4.08 -535.790868 2 1 -0.0000 Converged after 20 iterations. Dipole moment: (-57.171128, -58.260652, -0.016931) |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, 0.000001) 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, -0.000000) 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, -0.000001) 48 Ru ( 0.000000, 0.000000, -0.000002) 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, 0.000006) 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, -0.000001) 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, -0.000001) 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, 0.000000) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, -0.000000) 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, -0.000001) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +397.286993 Potential: -560.849246 External: +0.000000 XC: -397.345185 Entropy (-ST): -0.421945 Local: +25.327542 -------------------------- Free energy: -536.001840 Extrapolated: -535.790868 Dipole-layer corrected work functions: 5.707373, 5.758739 eV Spin contamination: 0.000013 electrons Fermi level: -5.73306 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.80611 0.27057 -5.80611 0.27057 0 347 -5.79181 0.25469 -5.79181 0.25469 0 348 -5.78841 0.25053 -5.78841 0.25053 0 349 -5.68303 0.08961 -5.68303 0.08961 1 346 -5.82530 0.28784 -5.82530 0.28784 1 347 -5.79700 0.26075 -5.79700 0.26076 1 348 -5.71971 0.14456 -5.71971 0.14456 1 349 -5.69068 0.09998 -5.69068 0.09998 No gap Forces in eV/Ang: 0 O -0.00422 0.04231 -0.35094 1 O 0.00292 -0.00321 0.47217 2 O -0.45879 -0.00005 -0.68648 3 O 0.46089 0.00061 -0.68502 4 O 0.00771 -0.02903 0.06680 5 O -0.02916 0.07160 0.32450 6 O 0.01461 0.00450 -0.03934 7 O -0.01679 0.00141 -0.05919 8 O -0.01067 0.01222 -0.02978 9 O 0.00950 -0.00990 0.02726 10 O -0.03550 -0.00326 0.03485 11 O 0.02920 -0.00933 0.02508 12 O 0.00140 0.00551 -0.02319 13 O 0.00716 -0.01265 -0.00746 14 O -0.00231 -0.04423 -0.35114 15 O -0.00037 0.00346 0.46986 16 O -0.46798 -0.00291 -0.69465 17 O 0.46786 -0.00402 -0.69250 18 O 0.00505 0.01089 0.04677 19 O -0.03053 -0.07164 0.32513 20 O -0.01402 -0.01769 -0.05142 21 O 0.01223 -0.01197 -0.06930 22 O -0.01253 -0.03232 -0.04071 23 O 0.00361 0.02127 -0.01818 24 O -0.01629 -0.01336 0.01011 25 O 0.00417 -0.01290 0.00293 26 O 0.00123 0.02148 0.00167 27 O -0.04423 -0.07134 0.00955 28 O -0.04813 -0.03227 -0.00166 29 O -0.00503 -0.00020 -0.34146 30 O 0.00251 -0.00136 0.50753 31 O -0.46744 0.00302 -0.69413 32 O 0.46896 0.00342 -0.69223 33 O -0.00328 0.00921 0.01145 34 O -0.01716 -0.00680 0.55614 35 O -0.01775 0.01293 -0.05044 36 O 0.01384 0.01021 -0.06722 37 O 0.02286 0.00024 0.06247 38 O -0.02327 -0.02329 0.01855 39 O -0.01848 0.00943 0.01730 40 O -0.01999 0.01265 0.01291 41 O -0.01637 -0.00580 -0.08244 42 O -0.00369 0.10355 0.00612 43 O -0.08453 0.07542 0.00983 44 O 0.00008 0.00698 1.34868 45 O -0.00150 -0.00552 1.34677 46 O 0.00206 -0.00025 1.35606 47 Ru 0.00127 0.01350 1.71286 48 Ru -0.00188 -0.00152 -2.34032 49 Ru -0.00312 -0.08008 0.34184 50 Ru 0.01989 -0.00027 -0.37882 51 Ru 0.00983 0.01574 -0.02592 52 Ru -0.02707 0.01323 -0.06220 53 Ru 0.04824 -0.12705 -0.22279 54 Ru 0.03166 -0.05399 -0.01885 55 Ru 0.00141 -0.01331 1.71290 56 Ru -0.00139 0.01747 -2.31619 57 Ru 0.00137 0.07563 0.35600 58 Ru 0.01510 0.06736 -0.36110 59 Ru 0.02931 0.04241 -0.01020 60 Ru -0.01616 -0.09285 0.00938 61 Ru 0.05894 0.16336 -0.17801 62 Ru -0.00221 -0.00035 1.73093 63 Ru -0.00814 -0.01617 -2.32177 64 Ru -0.01844 0.00242 0.35855 65 Ru 0.01685 -0.06538 -0.36437 66 Ru 0.02691 -0.01271 -0.07653 67 Ru 0.00850 0.10323 -0.08739 68 Ru 0.13610 -0.05439 0.07135 69 O -0.00092 -0.02470 -0.06883 70 O -0.00068 0.00376 0.16201 71 O 0.00235 0.02256 0.18895 72 O -0.05890 -0.02528 -0.01463 73 Ni -0.00056 -0.05644 0.02029 74 Ni -0.00808 0.09619 0.03303 75 O -0.20172 0.03396 -0.27138 76 H 0.12863 -0.01397 0.25130 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191609 -0.000577 20.171158 ( 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 0.011089 0.033231 23.353426 ( 0.0000, 0.0000, 0.0000) 9 O 3.180962 0.016569 22.706587 ( 0.0000, 0.0000, 0.0000) 10 O 1.235035 1.553929 21.407836 ( 0.0000, 0.0000, 0.0000) 11 O 5.144046 1.552818 21.416189 ( 0.0000, 0.0000, 0.0000) 12 O -0.001664 0.075901 25.796971 ( 0.0000, 0.0000, 0.0000) 13 O 4.427890 1.556042 24.659211 ( 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 3.191159 3.107919 20.172650 ( 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 0.011207 3.073640 23.353372 ( 0.0000, 0.0000, 0.0000) 23 O 3.182871 3.087696 22.704938 ( 0.0000, 0.0000, 0.0000) 24 O 1.242396 4.651909 21.412858 ( 0.0000, 0.0000, 0.0000) 25 O 5.139017 4.651238 21.416875 ( 0.0000, 0.0000, 0.0000) 26 O 0.010544 3.032361 25.795678 ( 0.0000, 0.0000, 0.0000) 27 O 4.430903 4.631348 24.567003 ( 0.0000, 0.0000, 0.0000) 28 O 1.974960 4.672912 24.631732 ( 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 3.191375 6.216944 20.174194 ( 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 0.014280 6.218252 23.315188 ( 0.0000, 0.0000, 0.0000) 38 O 3.185994 6.216460 22.681295 ( 0.0000, 0.0000, 0.0000) 39 O 1.243154 7.782200 21.413413 ( 0.0000, 0.0000, 0.0000) 40 O 5.139615 7.783167 21.417357 ( 0.0000, 0.0000, 0.0000) 41 O -0.062589 6.217007 25.686105 ( 0.0000, 0.0000, 0.0000) 42 O 4.425938 7.801152 24.567791 ( 0.0000, 0.0000, 0.0000) 43 O 1.976407 7.770340 24.661753 ( 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 -0.006060 -0.003665 21.431526 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184174 1.552144 21.455942 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208270 -0.029557 24.882533 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007511 1.553656 24.700739 ( 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 -0.006808 3.111381 21.432096 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189296 4.651888 21.441814 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214363 3.141543 24.868907 ( 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 -0.008525 6.216988 21.449349 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190894 7.783549 21.444936 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192281 6.219987 24.684078 ( 0.0000, 0.0000, 0.0000) 69 O 3.415169 6.178922 26.578469 ( 0.0000, 0.0000, 0.0000) 70 O 3.227350 3.081721 26.561638 ( 0.0000, 0.0000, 0.0000) 71 O 3.237449 0.030705 26.573944 ( 0.0000, 0.0000, 0.0000) 72 O 1.986043 1.551917 24.670587 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.002097 7.760199 24.566985 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.001608 4.674643 24.564523 ( 0.0000, 0.0000, 1.1000) 75 O 2.282626 6.230047 27.422507 ( 0.0000, 0.0000, 0.0000) 76 H 2.725010 6.147318 28.296214 ( 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 11:25:24 -2.56 +inf -543.575159 3 1 -0.0000 iter: 2 11:26:25 -1.53 -1.67 -620.169117 36 1 -0.0000 iter: 3 11:27:25 -1.71 -1.26 -536.177563 35 1 -0.0000 iter: 4 11:28:26 -2.88 -2.32 -535.971552 2 1 -0.0000 iter: 5 11:29:27 -3.30 -2.49 -535.853446 3 1 -0.0000 iter: 6 11:30:30 -3.67 -2.79 -535.821152 2 1 -0.0000 iter: 7 11:31:32 -3.71 -2.97 -535.807975 3 1 -0.0000 iter: 8 11:32:33 -4.53 -3.12 -535.813850 3 1 -0.0000 iter: 9 11:33:34 -4.59 -2.95 -535.799114 3 1 -0.0000 iter: 10 11:34:34 -4.90 -3.38 -535.797974 3 1 -0.0000 iter: 11 11:35:35 -5.20 -3.44 -535.797408 2 1 -0.0000 iter: 12 11:36:36 -5.33 -3.49 -535.802397 3 1 -0.0000 iter: 13 11:37:37 -5.27 -3.14 -535.796771 3 1 -0.0000 iter: 14 11:38:39 -5.51 -3.58 -535.796571 2 1 -0.0000 iter: 15 11:39:43 -5.62 -3.60 -535.796183 2 1 -0.0000 iter: 16 11:40:44 -5.69 -3.71 -535.795688 2 1 -0.0000 iter: 17 11:41:45 -6.24 -3.85 -535.795662 2 1 -0.0000 iter: 18 11:42:45 -6.31 -3.92 -535.795617 2 1 +0.0000 iter: 19 11:43:46 -6.26 -3.88 -535.795581 2 1 +0.0000 iter: 20 11:44:47 -6.49 -3.77 -535.795416 2 1 +0.0000 iter: 21 11:45:48 -6.51 -4.12 -535.795322 2 1 +0.0000 Converged after 21 iterations. Dipole moment: (-56.997737, -58.231900, -0.021597) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000000) 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, -0.000000) 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, 0.000003) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, 0.000000) 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, -0.000000) 61 Ru ( 0.000000, 0.000000, -0.000000) 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, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000000) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 O ( 0.000000, 0.000000, 0.000000) 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, -0.000001) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +396.571324 Potential: -560.269239 External: +0.000000 XC: -397.203930 Entropy (-ST): -0.420923 Local: +25.316984 -------------------------- Free energy: -536.005784 Extrapolated: -535.795322 Dipole-layer corrected work functions: 5.705674, 5.771198 eV Spin contamination: 0.000006 electrons Fermi level: -5.73844 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.81137 0.27044 -5.81137 0.27044 0 347 -5.79681 0.25423 -5.79681 0.25423 0 348 -5.79386 0.25061 -5.79386 0.25061 0 349 -5.68511 0.08535 -5.68511 0.08535 1 346 -5.82942 0.28684 -5.82942 0.28684 1 347 -5.80407 0.26265 -5.80407 0.26265 1 348 -5.72665 0.14711 -5.72665 0.14711 1 349 -5.69663 0.10078 -5.69663 0.10078 No gap Forces in eV/Ang: 0 O -0.00394 0.04154 -0.34815 1 O 0.00264 -0.00463 0.47722 2 O -0.45640 -0.00031 -0.68456 3 O 0.45856 0.00033 -0.68322 4 O -0.00120 -0.01097 0.04225 5 O -0.02556 0.06630 0.32694 6 O 0.01059 0.00184 -0.02279 7 O -0.01326 -0.00004 -0.04224 8 O -0.00918 0.00726 -0.01077 9 O 0.00230 0.00013 0.03107 10 O -0.00516 -0.00376 0.00270 11 O 0.00667 -0.01095 -0.00387 12 O -0.00453 0.01745 -0.01285 13 O 0.00392 0.00170 -0.00296 14 O -0.00184 -0.04251 -0.34830 15 O -0.00101 0.00440 0.47433 16 O -0.46607 -0.00297 -0.69271 17 O 0.46613 -0.00402 -0.69048 18 O 0.00077 -0.00332 0.02637 19 O -0.02615 -0.07222 0.32552 20 O -0.01824 -0.01733 -0.03867 21 O 0.01592 -0.01300 -0.05636 22 O -0.01047 -0.01533 -0.02636 23 O 0.00284 0.01502 -0.00477 24 O -0.00167 -0.00550 0.00383 25 O 0.00008 -0.00223 0.00106 26 O -0.00571 0.00412 -0.00050 27 O -0.02765 -0.02003 -0.00184 28 O 0.00097 -0.01349 -0.00250 29 O -0.00460 0.00028 -0.33880 30 O 0.00279 -0.00202 0.50906 31 O -0.46522 0.00341 -0.69252 32 O 0.46706 0.00378 -0.69054 33 O -0.00512 0.00868 0.00969 34 O -0.01507 0.00145 0.56567 35 O -0.01894 0.01452 -0.03977 36 O 0.01422 0.01201 -0.05814 37 O 0.00964 -0.00001 0.01306 38 O -0.00164 -0.01671 0.02552 39 O -0.00176 0.00352 0.00891 40 O -0.00808 0.00451 0.00753 41 O -0.00977 0.00533 -0.01887 42 O -0.00797 0.03742 -0.00505 43 O -0.01901 0.03681 0.00658 44 O -0.00047 0.00773 1.35459 45 O -0.00182 -0.00676 1.35181 46 O 0.00253 0.00035 1.36377 47 Ru 0.00130 0.01339 1.71171 48 Ru -0.00096 0.00024 -2.31825 49 Ru -0.00343 -0.07836 0.36800 50 Ru 0.01824 0.00256 -0.37812 51 Ru -0.00008 -0.00383 0.01548 52 Ru 0.00065 -0.00112 0.00285 53 Ru 0.01334 0.03478 -0.00638 54 Ru -0.00201 0.00261 0.01491 55 Ru 0.00142 -0.01299 1.71146 56 Ru -0.00181 0.01754 -2.29155 57 Ru 0.00214 0.07272 0.37615 58 Ru 0.01368 0.06576 -0.36375 59 Ru -0.00432 -0.00546 0.00147 60 Ru -0.00087 -0.00353 0.00230 61 Ru 0.01533 -0.00553 -0.01052 62 Ru -0.00218 -0.00048 1.73071 63 Ru -0.00849 -0.01751 -2.29771 64 Ru -0.01911 0.00391 0.37769 65 Ru 0.01683 -0.06697 -0.36308 66 Ru 0.00255 0.00239 0.00806 67 Ru -0.00231 0.00589 -0.01748 68 Ru -0.04073 -0.02451 -0.00255 69 O -0.00702 -0.01503 0.01797 70 O -0.00804 -0.00803 0.02298 71 O -0.00384 0.02326 0.02695 72 O -0.03369 -0.00629 -0.00642 73 Ni 0.00104 -0.00518 0.00814 74 Ni 0.00216 0.00239 0.01084 75 O -0.06103 0.02085 -0.03752 76 H 0.00487 0.00492 0.01562 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191422 -0.000827 20.172133 ( 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 0.010640 0.033457 23.352830 ( 0.0000, 0.0000, 0.0000) 9 O 3.181032 0.016693 22.707593 ( 0.0000, 0.0000, 0.0000) 10 O 1.234825 1.553885 21.408077 ( 0.0000, 0.0000, 0.0000) 11 O 5.144404 1.552496 21.416087 ( 0.0000, 0.0000, 0.0000) 12 O -0.002067 0.075872 25.796781 ( 0.0000, 0.0000, 0.0000) 13 O 4.427723 1.556156 24.659151 ( 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 3.191119 3.107776 20.173329 ( 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 0.010858 3.073008 23.352820 ( 0.0000, 0.0000, 0.0000) 23 O 3.183152 3.087794 22.704605 ( 0.0000, 0.0000, 0.0000) 24 O 1.242217 4.651747 21.412982 ( 0.0000, 0.0000, 0.0000) 25 O 5.139197 4.651268 21.416823 ( 0.0000, 0.0000, 0.0000) 26 O 0.010330 3.032714 25.795113 ( 0.0000, 0.0000, 0.0000) 27 O 4.430885 4.630888 24.567184 ( 0.0000, 0.0000, 0.0000) 28 O 1.974657 4.672639 24.631644 ( 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 3.191210 6.217213 20.174709 ( 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 0.014955 6.218114 23.315417 ( 0.0000, 0.0000, 0.0000) 38 O 3.186264 6.216209 22.681608 ( 0.0000, 0.0000, 0.0000) 39 O 1.243028 7.782398 21.413988 ( 0.0000, 0.0000, 0.0000) 40 O 5.139610 7.783291 21.417866 ( 0.0000, 0.0000, 0.0000) 41 O -0.063990 6.217928 25.684692 ( 0.0000, 0.0000, 0.0000) 42 O 4.426083 7.802040 24.568289 ( 0.0000, 0.0000, 0.0000) 43 O 1.975837 7.771001 24.661811 ( 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 -0.006048 -0.003630 21.431222 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184131 1.552004 21.456062 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208133 -0.029636 24.882432 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007395 1.553631 24.700553 ( 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 -0.006873 3.111411 21.431912 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189211 4.651900 21.441989 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214374 3.141778 24.868941 ( 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 -0.008530 6.217056 21.449329 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190863 7.783749 21.445200 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192696 6.220059 24.684228 ( 0.0000, 0.0000, 0.0000) 69 O 3.414338 6.178386 26.578670 ( 0.0000, 0.0000, 0.0000) 70 O 3.227051 3.081252 26.562251 ( 0.0000, 0.0000, 0.0000) 71 O 3.237376 0.031704 26.574299 ( 0.0000, 0.0000, 0.0000) 72 O 1.985396 1.551792 24.670199 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.002090 7.760352 24.566290 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.001657 4.675154 24.564179 ( 0.0000, 0.0000, 1.1000) 75 O 2.281535 6.230482 27.421827 ( 0.0000, 0.0000, 0.0000) 76 H 2.724943 6.147564 28.296514 ( 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 11:48:05 -4.09 +inf -535.942451 3 1 +0.0000 iter: 2 11:49:06 -3.12 -2.49 -538.795716 3 1 +0.0000 iter: 3 11:50:07 -3.22 -1.82 -535.800996 3 1 +0.0000 iter: 4 11:51:08 -4.13 -3.38 -535.797641 3 1 +0.0000 iter: 5 11:52:09 -4.81 -3.62 -535.796270 2 1 +0.0000 iter: 6 11:53:09 -5.08 -3.85 -535.796155 2 1 +0.0000 iter: 7 11:54:12 -5.70 -3.79 -535.795306 2 1 +0.0000 iter: 8 11:55:14 -6.15 -4.19 -535.795305 2 1 +0.0000 Converged after 8 iterations. Dipole moment: (-56.859968, -58.299745, -0.019043) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000000) 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, -0.000000) 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, -0.000002) 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, 0.000005) 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, -0.000000) 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, -0.000000) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 O ( 0.000000, 0.000000, 0.000000) 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, -0.000001) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +396.209384 Potential: -559.934878 External: +0.000000 XC: -397.189935 Entropy (-ST): -0.421080 Local: +25.330663 -------------------------- Free energy: -536.005845 Extrapolated: -535.795305 Dipole-layer corrected work functions: 5.706938, 5.764713 eV Spin contamination: 0.000012 electrons Fermi level: -5.73583 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.80851 0.27018 -5.80851 0.27018 0 347 -5.79436 0.25442 -5.79436 0.25442 0 348 -5.79032 0.24946 -5.79032 0.24946 0 349 -5.68182 0.08450 -5.68182 0.08450 1 346 -5.82633 0.28646 -5.82633 0.28646 1 347 -5.80217 0.26344 -5.80217 0.26344 1 348 -5.72457 0.14798 -5.72457 0.14798 1 349 -5.69418 0.10101 -5.69418 0.10101 No gap Forces in eV/Ang: 0 O -0.00397 0.04208 -0.34861 1 O 0.00265 -0.00435 0.48700 2 O -0.45379 -0.00035 -0.68948 3 O 0.45597 0.00035 -0.68825 4 O -0.00563 -0.01253 0.05618 5 O -0.02527 0.06632 0.33028 6 O 0.01211 0.00233 -0.02101 7 O -0.01443 0.00009 -0.04061 8 O -0.01222 0.00326 -0.01806 9 O 0.00339 0.00529 0.04537 10 O -0.00376 -0.00336 0.00458 11 O 0.00689 -0.01434 -0.00439 12 O -0.01051 0.01717 -0.02784 13 O 0.00040 0.00722 -0.01521 14 O -0.00192 -0.04294 -0.34800 15 O -0.00103 0.00430 0.48264 16 O -0.46343 -0.00301 -0.69783 17 O 0.46352 -0.00409 -0.69549 18 O -0.00178 -0.00715 0.03779 19 O -0.02605 -0.07096 0.33047 20 O -0.01662 -0.01733 -0.03534 21 O 0.01448 -0.01264 -0.05336 22 O -0.01139 -0.02867 -0.04059 23 O 0.00635 0.01713 -0.00982 24 O 0.00184 -0.00731 0.00472 25 O -0.00138 -0.00232 -0.00043 26 O -0.01045 0.00415 -0.01351 27 O -0.03221 -0.02377 -0.00110 28 O 0.00780 -0.00650 -0.01066 29 O -0.00488 0.00012 -0.33822 30 O 0.00275 -0.00238 0.51744 31 O -0.46269 0.00348 -0.69765 32 O 0.46459 0.00387 -0.69557 33 O -0.00683 0.01367 0.01974 34 O -0.01405 0.00117 0.56994 35 O -0.01857 0.01418 -0.03654 36 O 0.01395 0.01172 -0.05515 37 O 0.01888 -0.00655 0.02419 38 O 0.00297 -0.02107 0.03827 39 O 0.00395 0.00778 0.00979 40 O -0.00854 0.00732 0.00768 41 O 0.00793 0.02616 -0.03983 42 O -0.00987 0.04454 -0.01030 43 O -0.02057 0.04351 -0.00297 44 O -0.00030 0.00767 1.35564 45 O -0.00163 -0.00676 1.35296 46 O 0.00244 0.00046 1.36444 47 Ru 0.00127 0.01320 1.69796 48 Ru -0.00099 0.00065 -2.31586 49 Ru -0.00404 -0.08182 0.36265 50 Ru 0.01798 0.00316 -0.37424 51 Ru -0.00369 0.00345 0.02181 52 Ru -0.00126 0.00746 0.00295 53 Ru 0.01219 0.03069 -0.00072 54 Ru 0.00373 -0.00396 0.01655 55 Ru 0.00139 -0.01281 1.69736 56 Ru -0.00167 0.01665 -2.28995 57 Ru 0.00250 0.07229 0.37207 58 Ru 0.01380 0.06618 -0.35745 59 Ru 0.00241 -0.00822 0.00893 60 Ru -0.00268 -0.01634 0.01451 61 Ru 0.01241 0.00365 0.00123 62 Ru -0.00211 -0.00044 1.71610 63 Ru -0.00851 -0.01698 -2.29611 64 Ru -0.01967 0.00734 0.37960 65 Ru 0.01714 -0.06876 -0.36005 66 Ru 0.00551 -0.00479 -0.00256 67 Ru -0.00128 0.00884 -0.02033 68 Ru -0.03812 -0.03678 -0.00302 69 O -0.02097 -0.00759 0.00159 70 O -0.01459 -0.00980 0.01198 71 O -0.00125 0.02995 0.01302 72 O -0.04318 -0.01016 -0.01759 73 Ni -0.00148 -0.00270 0.01238 74 Ni 0.00112 -0.00202 0.00671 75 O -0.02486 0.02095 -0.03071 76 H -0.02891 0.01277 -0.03486 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191116 -0.001357 20.174148 ( 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 0.009809 0.034016 23.351631 ( 0.0000, 0.0000, 0.0000) 9 O 3.181100 0.016823 22.709441 ( 0.0000, 0.0000, 0.0000) 10 O 1.234288 1.553744 21.408324 ( 0.0000, 0.0000, 0.0000) 11 O 5.145095 1.551780 21.415681 ( 0.0000, 0.0000, 0.0000) 12 O -0.002924 0.075950 25.796336 ( 0.0000, 0.0000, 0.0000) 13 O 4.427411 1.556228 24.659140 ( 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 3.191035 3.107555 20.174634 ( 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 0.010080 3.071722 23.351722 ( 0.0000, 0.0000, 0.0000) 23 O 3.183531 3.088210 22.703906 ( 0.0000, 0.0000, 0.0000) 24 O 1.241815 4.651280 21.413217 ( 0.0000, 0.0000, 0.0000) 25 O 5.139683 4.651345 21.416713 ( 0.0000, 0.0000, 0.0000) 26 O 0.009603 3.033369 25.793800 ( 0.0000, 0.0000, 0.0000) 27 O 4.430730 4.629857 24.567875 ( 0.0000, 0.0000, 0.0000) 28 O 1.973782 4.671779 24.631632 ( 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 3.190815 6.217785 20.175455 ( 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 0.016156 6.218027 23.315956 ( 0.0000, 0.0000, 0.0000) 38 O 3.186697 6.215707 22.682192 ( 0.0000, 0.0000, 0.0000) 39 O 1.242756 7.782841 21.414926 ( 0.0000, 0.0000, 0.0000) 40 O 5.139586 7.783484 21.418691 ( 0.0000, 0.0000, 0.0000) 41 O -0.067013 6.219561 25.682084 ( 0.0000, 0.0000, 0.0000) 42 O 4.426240 7.804045 24.569246 ( 0.0000, 0.0000, 0.0000) 43 O 1.974328 7.772707 24.662390 ( 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 -0.005923 -0.003746 21.430527 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184043 1.551680 21.455993 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.207913 -0.029565 24.882584 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007104 1.553442 24.700806 ( 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 -0.007151 3.111404 21.431431 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189181 4.652305 21.441926 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214624 3.141903 24.869362 ( 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 -0.008456 6.217342 21.449532 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190895 7.783987 21.445176 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192827 6.220423 24.684247 ( 0.0000, 0.0000, 0.0000) 69 O 3.412316 6.176800 26.579653 ( 0.0000, 0.0000, 0.0000) 70 O 3.226290 3.080346 26.564265 ( 0.0000, 0.0000, 0.0000) 71 O 3.236985 0.033877 26.575774 ( 0.0000, 0.0000, 0.0000) 72 O 1.983920 1.551469 24.669528 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.001953 7.760407 24.565241 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.001611 4.676451 24.563812 ( 0.0000, 0.0000, 1.1000) 75 O 2.278326 6.232178 27.420858 ( 0.0000, 0.0000, 0.0000) 76 H 2.724829 6.148200 28.297788 ( 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 11:57:31 -3.34 +inf -536.989397 3 1 -0.0000 iter: 2 11:58:32 -2.16 -2.03 -557.108220 3 1 -0.0000 iter: 3 11:59:33 -2.40 -1.47 -536.462990 4 1 +0.0000 iter: 4 12:00:35 -2.73 -2.21 -535.825193 3 1 -0.0000 iter: 5 12:01:36 -3.20 -2.97 -535.807692 3 1 -0.0000 iter: 6 12:02:39 -4.15 -3.10 -535.799695 3 1 -0.0000 iter: 7 12:03:41 -4.65 -3.52 -535.797217 3 1 -0.0000 iter: 8 12:04:42 -4.93 -3.61 -535.794872 3 1 -0.0000 iter: 9 12:05:43 -5.56 -3.82 -535.794527 3 1 -0.0000 iter: 10 12:06:44 -6.04 -3.90 -535.794334 2 1 -0.0000 iter: 11 12:07:46 -6.23 -3.95 -535.794497 2 1 -0.0000 iter: 12 12:08:48 -6.90 -3.87 -535.794291 2 1 -0.0000 iter: 13 12:09:50 -7.03 -4.00 -535.794394 2 1 -0.0000 iter: 14 12:10:51 -6.69 -3.92 -535.794270 2 1 -0.0000 iter: 15 12:11:52 -6.56 -4.05 -535.794184 2 1 -0.0000 Converged after 15 iterations. Dipole moment: (-56.546889, -58.457037, -0.021168) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000000) 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, -0.000000) 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, -0.000001) 48 Ru ( 0.000000, 0.000000, -0.000002) 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, 0.000006) 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, -0.000001) 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, 0.000001) 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, -0.000000) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 O ( 0.000000, 0.000000, -0.000000) 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, -0.000002) 74 Ni ( 0.000000, 0.000000, -0.000001) 75 O ( 0.000000, 0.000000, 0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +396.172131 Potential: -559.965091 External: +0.000000 XC: -397.122920 Entropy (-ST): -0.421065 Local: +25.332227 -------------------------- Free energy: -536.004717 Extrapolated: -535.794184 Dipole-layer corrected work functions: 5.705936, 5.770159 eV Spin contamination: 0.000016 electrons Fermi level: -5.73805 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.81075 0.27021 -5.81075 0.27021 0 347 -5.79695 0.25486 -5.79695 0.25486 0 348 -5.79212 0.24892 -5.79212 0.24892 0 349 -5.68304 0.08323 -5.68304 0.08323 1 346 -5.82792 0.28595 -5.82792 0.28595 1 347 -5.80495 0.26406 -5.80495 0.26406 1 348 -5.72716 0.14859 -5.72716 0.14859 1 349 -5.69628 0.10084 -5.69628 0.10084 No gap Forces in eV/Ang: 0 O -0.00419 0.04169 -0.35478 1 O 0.00276 -0.00472 0.48248 2 O -0.45547 -0.00052 -0.68724 3 O 0.45767 0.00022 -0.68604 4 O -0.00517 -0.00549 0.02042 5 O -0.02361 0.06191 0.32253 6 O 0.01084 0.00123 -0.01983 7 O -0.01330 -0.00088 -0.03965 8 O -0.00464 0.00374 -0.00968 9 O -0.00167 0.00890 0.00826 10 O 0.01048 -0.00511 -0.01465 11 O -0.01588 -0.00791 -0.01645 12 O -0.01115 0.03107 -0.01562 13 O -0.00792 0.01231 -0.00288 14 O -0.00191 -0.04212 -0.35384 15 O -0.00123 0.00454 0.47696 16 O -0.46513 -0.00286 -0.69562 17 O 0.46523 -0.00393 -0.69327 18 O -0.00077 -0.00418 0.01083 19 O -0.02586 -0.07089 0.32197 20 O -0.01764 -0.01739 -0.03454 21 O 0.01555 -0.01327 -0.05310 22 O -0.00673 -0.00830 -0.03584 23 O 0.00258 0.01222 -0.00762 24 O 0.00877 0.00269 -0.00399 25 O -0.01066 0.00172 -0.00439 26 O -0.01311 -0.00551 0.00278 27 O -0.02952 0.00275 -0.00189 28 O 0.01276 0.01549 -0.00611 29 O -0.00488 -0.00007 -0.34536 30 O 0.00289 -0.00293 0.51052 31 O -0.46423 0.00355 -0.69569 32 O 0.46629 0.00386 -0.69353 33 O -0.00451 0.00750 -0.00041 34 O -0.01353 0.00499 0.56450 35 O -0.01789 0.01512 -0.03725 36 O 0.01302 0.01307 -0.05693 37 O 0.01001 0.00377 -0.00444 38 O 0.00075 -0.01330 0.03701 39 O 0.01142 0.00048 -0.00540 40 O -0.00612 0.00044 -0.00462 41 O 0.03177 0.00874 -0.00453 42 O -0.02792 -0.00373 -0.01579 43 O -0.00007 0.00722 0.00084 44 O -0.00049 0.00756 1.36963 45 O -0.00183 -0.00701 1.36638 46 O 0.00241 0.00089 1.37853 47 Ru 0.00131 0.01326 1.69400 48 Ru -0.00108 0.00163 -2.31361 49 Ru -0.00437 -0.08164 0.37477 50 Ru 0.01749 0.00407 -0.38034 51 Ru -0.00833 0.00391 0.02536 52 Ru 0.00205 0.00596 0.02398 53 Ru -0.00951 0.05683 0.05620 54 Ru -0.00267 0.00562 0.01019 55 Ru 0.00147 -0.01275 1.69332 56 Ru -0.00147 0.01661 -2.28720 57 Ru 0.00259 0.07137 0.38186 58 Ru 0.01401 0.06624 -0.36248 59 Ru 0.00665 -0.01106 0.01091 60 Ru -0.00441 -0.01760 0.01915 61 Ru -0.01782 -0.02379 0.05598 62 Ru -0.00215 -0.00056 1.71202 63 Ru -0.00869 -0.01768 -2.29415 64 Ru -0.02044 0.00848 0.38450 65 Ru 0.01734 -0.07008 -0.36437 66 Ru 0.00077 -0.01305 -0.00272 67 Ru -0.00397 -0.00107 0.01448 68 Ru -0.05360 -0.03432 -0.00107 69 O 0.00612 0.00005 -0.00748 70 O -0.02180 -0.00562 -0.04109 71 O -0.00476 0.01735 -0.02873 72 O -0.00412 0.00069 0.00041 73 Ni -0.01202 0.02191 0.01286 74 Ni -0.00669 -0.04081 -0.00204 75 O 0.01592 0.01889 0.14035 76 H -0.12047 0.02660 -0.15731 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191077 -0.001273 20.174312 ( 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 0.009733 0.034169 23.351115 ( 0.0000, 0.0000, 0.0000) 9 O 3.181064 0.016921 22.709367 ( 0.0000, 0.0000, 0.0000) 10 O 1.234264 1.553747 21.408033 ( 0.0000, 0.0000, 0.0000) 11 O 5.144947 1.551741 21.415367 ( 0.0000, 0.0000, 0.0000) 12 O -0.003448 0.076152 25.796254 ( 0.0000, 0.0000, 0.0000) 13 O 4.426880 1.556430 24.659365 ( 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 3.190927 3.107571 20.174758 ( 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 0.009948 3.071448 23.351248 ( 0.0000, 0.0000, 0.0000) 23 O 3.183546 3.088326 22.703873 ( 0.0000, 0.0000, 0.0000) 24 O 1.241803 4.651236 21.413113 ( 0.0000, 0.0000, 0.0000) 25 O 5.139671 4.651403 21.416592 ( 0.0000, 0.0000, 0.0000) 26 O 0.008835 3.033190 25.793520 ( 0.0000, 0.0000, 0.0000) 27 O 4.430576 4.629942 24.568537 ( 0.0000, 0.0000, 0.0000) 28 O 1.973681 4.671880 24.631520 ( 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 3.190756 6.217836 20.175564 ( 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 0.016577 6.218213 23.315580 ( 0.0000, 0.0000, 0.0000) 38 O 3.186822 6.215787 22.682473 ( 0.0000, 0.0000, 0.0000) 39 O 1.242834 7.782928 21.414447 ( 0.0000, 0.0000, 0.0000) 40 O 5.139598 7.783444 21.418218 ( 0.0000, 0.0000, 0.0000) 41 O -0.066699 6.220061 25.681662 ( 0.0000, 0.0000, 0.0000) 42 O 4.425764 7.803987 24.569222 ( 0.0000, 0.0000, 0.0000) 43 O 1.974066 7.773100 24.662475 ( 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 -0.006060 -0.003646 21.430690 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184002 1.551928 21.456345 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.207647 -0.029172 24.883064 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006893 1.553633 24.700477 ( 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 -0.007158 3.111295 21.431653 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189140 4.652137 21.442306 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214500 3.141782 24.870151 ( 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 -0.008514 6.217195 21.449235 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190937 7.783937 21.445311 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192033 6.220342 24.684317 ( 0.0000, 0.0000, 0.0000) 69 O 3.411175 6.176251 26.580245 ( 0.0000, 0.0000, 0.0000) 70 O 3.225664 3.080259 26.564642 ( 0.0000, 0.0000, 0.0000) 71 O 3.236836 0.034253 26.575904 ( 0.0000, 0.0000, 0.0000) 72 O 1.983743 1.551499 24.669703 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.002147 7.760867 24.565090 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.001637 4.676135 24.563531 ( 0.0000, 0.0000, 1.1000) 75 O 2.278084 6.234276 27.421516 ( 0.0000, 0.0000, 0.0000) 76 H 2.723225 6.148882 28.296754 ( 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 12:14:08 -3.45 +inf -537.287900 2 1 -0.0000 iter: 2 12:15:10 -2.05 -1.97 -562.554384 4 1 -0.0000 iter: 3 12:16:12 -2.45 -1.42 -536.710322 4 1 +0.0000 iter: 4 12:17:15 -2.81 -2.16 -535.862721 3 1 +0.0000 iter: 5 12:18:16 -3.09 -2.77 -535.826544 3 1 +0.0000 iter: 6 12:19:17 -4.17 -2.87 -535.804214 2 1 +0.0000 iter: 7 12:20:17 -4.69 -3.32 -535.802343 3 1 +0.0000 iter: 8 12:21:18 -4.73 -3.36 -535.798213 3 1 -0.0000 iter: 9 12:22:19 -5.29 -3.45 -535.795748 2 1 -0.0000 iter: 10 12:23:22 -5.57 -3.72 -535.795107 2 1 -0.0000 iter: 11 12:24:23 -5.90 -3.78 -535.794901 2 1 -0.0000 iter: 12 12:25:24 -6.63 -3.88 -535.794849 2 1 -0.0000 iter: 13 12:26:24 -6.65 -4.07 -535.795006 2 1 +0.0000 Converged after 13 iterations. Dipole moment: (-56.484037, -58.549169, -0.022693) |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, -0.000000) 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, -0.000001) 48 Ru ( 0.000000, 0.000000, -0.000003) 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, 0.000010) 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, -0.000000) 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, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000000) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 O ( 0.000000, 0.000000, 0.000000) 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, -0.000002) 74 Ni ( 0.000000, 0.000000, -0.000002) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +396.426257 Potential: -560.185700 External: +0.000000 XC: -397.174277 Entropy (-ST): -0.420663 Local: +25.349046 -------------------------- Free energy: -536.005337 Extrapolated: -535.795006 Dipole-layer corrected work functions: 5.706667, 5.775517 eV Spin contamination: 0.000023 electrons Fermi level: -5.74109 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.81354 0.26995 -5.81354 0.26995 0 347 -5.79994 0.25480 -5.79994 0.25480 0 348 -5.79491 0.24860 -5.79491 0.24860 0 349 -5.68594 0.08306 -5.68594 0.08306 1 346 -5.83089 0.28588 -5.83089 0.28588 1 347 -5.80827 0.26436 -5.80827 0.26436 1 348 -5.73061 0.14927 -5.73061 0.14927 1 349 -5.69936 0.10088 -5.69936 0.10088 No gap Forces in eV/Ang: 0 O -0.00419 0.04044 -0.35894 1 O 0.00286 -0.00451 0.47763 2 O -0.45689 -0.00055 -0.68816 3 O 0.45924 0.00023 -0.68704 4 O -0.00260 0.00637 -0.04794 5 O -0.02391 0.06367 0.31213 6 O 0.01028 0.00114 -0.02001 7 O -0.01278 -0.00106 -0.03985 8 O 0.00488 -0.00719 0.00227 9 O -0.00299 0.00778 -0.05055 10 O 0.01866 0.00518 -0.02133 11 O -0.03686 0.00585 -0.01224 12 O -0.01234 0.01283 -0.02787 13 O -0.01391 0.01543 -0.01201 14 O -0.00222 -0.04105 -0.35818 15 O -0.00124 0.00432 0.47456 16 O -0.46663 -0.00301 -0.69655 17 O 0.46669 -0.00403 -0.69411 18 O -0.00206 0.00553 -0.01693 19 O -0.02607 -0.07137 0.31424 20 O -0.01796 -0.01753 -0.03426 21 O 0.01594 -0.01346 -0.05303 22 O 0.00383 0.02743 -0.00864 23 O -0.00187 0.00575 -0.01230 24 O 0.01758 0.01460 -0.00966 25 O -0.02381 0.00967 -0.00467 26 O -0.01626 -0.01115 -0.00475 27 O -0.02025 0.02962 -0.00197 28 O 0.03982 0.05068 -0.01247 29 O -0.00502 -0.00005 -0.35003 30 O 0.00292 -0.00281 0.50924 31 O -0.46579 0.00368 -0.69662 32 O 0.46784 0.00396 -0.69434 33 O 0.00128 0.00255 -0.02494 34 O -0.01388 0.00307 0.56927 35 O -0.01837 0.01531 -0.03654 36 O 0.01338 0.01340 -0.05612 37 O 0.00650 0.01776 -0.03902 38 O -0.00353 0.00875 0.02975 39 O 0.02711 -0.00742 -0.02809 40 O -0.00930 -0.00291 -0.02601 41 O 0.05050 0.00477 0.04005 42 O -0.02625 -0.04857 -0.03008 43 O 0.03516 -0.03016 -0.00759 44 O -0.00050 0.00795 1.37105 45 O -0.00172 -0.00747 1.36775 46 O 0.00233 0.00096 1.38009 47 Ru 0.00133 0.01322 1.68256 48 Ru -0.00132 0.00192 -2.31251 49 Ru -0.00472 -0.08191 0.38728 50 Ru 0.01800 0.00434 -0.37840 51 Ru -0.00128 -0.00250 -0.00069 52 Ru 0.00246 -0.00522 0.00769 53 Ru -0.01459 0.04671 0.06670 54 Ru -0.00821 -0.00417 0.01751 55 Ru 0.00151 -0.01276 1.68179 56 Ru -0.00122 0.01714 -2.28542 57 Ru 0.00215 0.07169 0.38962 58 Ru 0.01417 0.06366 -0.36326 59 Ru 0.00189 -0.00984 -0.01215 60 Ru -0.00283 -0.01040 0.00463 61 Ru -0.01450 -0.02072 0.06282 62 Ru -0.00217 -0.00057 1.70103 63 Ru -0.00871 -0.01848 -2.29212 64 Ru -0.02028 0.00899 0.38944 65 Ru 0.01788 -0.06828 -0.36309 66 Ru 0.00423 -0.00538 0.00311 67 Ru -0.00682 0.00419 0.01266 68 Ru -0.03252 -0.02570 0.00950 69 O -0.02400 0.02518 0.02944 70 O -0.02104 0.01217 -0.08493 71 O 0.00190 -0.01588 -0.07073 72 O 0.03885 0.01079 0.00271 73 Ni -0.01707 0.01583 0.00412 74 Ni -0.01418 -0.03085 -0.00656 75 O 0.12783 0.00713 0.22248 76 H -0.09411 0.02231 -0.08904 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.190814 0.001323 20.173515 ( 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 0.009776 0.035971 23.343440 ( 0.0000, 0.0000, 0.0000) 9 O 3.180334 0.018699 22.704405 ( 0.0000, 0.0000, 0.0000) 10 O 1.234881 1.554306 21.402215 ( 0.0000, 0.0000, 0.0000) 11 O 5.140597 1.552359 21.410366 ( 0.0000, 0.0000, 0.0000) 12 O -0.012139 0.079734 25.794601 ( 0.0000, 0.0000, 0.0000) 13 O 4.417197 1.560460 24.662949 ( 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 3.188919 3.108274 20.175106 ( 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 0.008970 3.068755 23.343946 ( 0.0000, 0.0000, 0.0000) 23 O 3.183225 3.089897 22.704271 ( 0.0000, 0.0000, 0.0000) 24 O 1.242547 4.651342 21.410698 ( 0.0000, 0.0000, 0.0000) 25 O 5.138230 4.652499 21.414470 ( 0.0000, 0.0000, 0.0000) 26 O -0.004680 3.028572 25.790138 ( 0.0000, 0.0000, 0.0000) 27 O 4.427487 4.633622 24.579766 ( 0.0000, 0.0000, 0.0000) 28 O 1.974259 4.676136 24.628930 ( 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 3.190398 6.217987 20.176422 ( 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 0.022794 6.221941 23.307445 ( 0.0000, 0.0000, 0.0000) 38 O 3.188463 6.218274 22.687393 ( 0.0000, 0.0000, 0.0000) 39 O 1.245274 7.783823 21.403342 ( 0.0000, 0.0000, 0.0000) 40 O 5.139653 7.782448 21.407400 ( 0.0000, 0.0000, 0.0000) 41 O -0.054143 6.227473 25.678272 ( 0.0000, 0.0000, 0.0000) 42 O 4.416167 7.799055 24.566387 ( 0.0000, 0.0000, 0.0000) 43 O 1.972505 7.777478 24.662483 ( 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 -0.008842 -0.001456 21.435316 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183420 1.557338 21.463412 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203162 -0.021819 24.891404 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003390 1.557737 24.693713 ( 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 -0.006753 3.109156 21.436696 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188411 4.647896 21.449752 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.211922 3.139422 24.883867 ( 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 -0.009839 6.213908 21.443236 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191564 7.782700 21.447947 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.176688 6.217977 24.685972 ( 0.0000, 0.0000, 0.0000) 69 O 3.392923 6.169439 26.589388 ( 0.0000, 0.0000, 0.0000) 70 O 3.214904 3.080536 26.567200 ( 0.0000, 0.0000, 0.0000) 71 O 3.235006 0.037048 26.574652 ( 0.0000, 0.0000, 0.0000) 72 O 1.983040 1.552659 24.673828 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.006267 7.769291 24.564041 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.002359 4.667831 24.558716 ( 0.0000, 0.0000, 1.1000) 75 O 2.281273 6.271250 27.436439 ( 0.0000, 0.0000, 0.0000) 76 H 2.693102 6.160799 28.275813 ( 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 12:28:40 -1.80 +inf -536.168412 3 1 -0.0000 iter: 2 12:29:41 -2.65 -2.32 -535.974884 5 1 +0.0000 iter: 3 12:30:43 -2.90 -2.45 -536.739255 3 1 -0.0000 iter: 4 12:31:46 -3.22 -2.07 -535.880841 3 1 +0.0000 iter: 5 12:32:50 -3.87 -2.58 -535.793045 4 1 +0.0000 iter: 6 12:33:50 -4.08 -2.79 -535.759049 3 1 -0.0000 iter: 7 12:34:51 -4.51 -3.01 -535.768096 3 1 +0.0000 iter: 8 12:35:52 -4.45 -2.87 -535.750896 3 1 -0.0000 iter: 9 12:36:53 -5.11 -2.94 -535.745595 3 1 -0.0000 iter: 10 12:37:54 -4.83 -3.06 -535.742467 3 1 +0.0000 iter: 11 12:38:57 -5.13 -3.13 -535.746730 2 1 -0.0000 iter: 12 12:39:58 -4.53 -3.00 -535.737844 3 1 +0.0000 iter: 13 12:40:59 -4.84 -3.26 -535.735486 3 1 +0.0000 iter: 14 12:42:00 -4.58 -3.36 -535.734227 3 1 +0.0000 iter: 15 12:43:01 -5.24 -3.39 -535.738375 3 1 +0.0000 iter: 16 12:44:02 -4.80 -3.16 -535.732933 3 1 +0.0000 iter: 17 12:45:03 -4.64 -3.62 -535.733155 3 1 +0.0000 iter: 18 12:46:05 -4.79 -3.70 -535.733245 3 1 +0.0000 iter: 19 12:47:07 -5.42 -3.72 -535.733953 2 1 +0.0000 iter: 20 12:48:12 -5.38 -3.47 -535.733744 2 1 +0.0000 iter: 21 12:49:14 -5.61 -3.65 -535.733534 2 1 +0.0000 iter: 22 12:50:15 -5.60 -3.69 -535.733487 3 1 +0.0000 iter: 23 12:51:15 -5.35 -3.72 -535.734079 2 1 +0.0000 iter: 24 12:52:16 -5.92 -3.50 -535.733260 2 1 -0.0000 iter: 25 12:53:17 -6.50 -3.77 -535.733089 2 1 -0.0000 iter: 26 12:54:17 -6.33 -3.91 -535.732946 2 1 -0.0000 iter: 27 12:55:19 -6.49 -4.02 -535.732896 2 1 +0.0000 Converged after 27 iterations. Dipole moment: (-55.873201, -59.940013, -0.011127) |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, 0.000001) 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, 0.000000) 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, -0.000002) 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, -0.000000) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, 0.000003) 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, -0.000000) 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, 0.000001) 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, -0.000000) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 O ( 0.000000, 0.000000, 0.000000) 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, -0.000001) 75 O ( 0.000000, 0.000000, 0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +401.082860 Potential: -563.737540 External: +0.000000 XC: -398.200711 Entropy (-ST): -0.423887 Local: +25.334438 -------------------------- Free energy: -535.944839 Extrapolated: -535.732896 Dipole-layer corrected work functions: 5.707458, 5.741215 eV Spin contamination: 0.000009 electrons Fermi level: -5.72434 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.79336 0.26636 -5.79336 0.26636 0 347 -5.78365 0.25536 -5.78365 0.25536 0 348 -5.77749 0.24775 -5.77749 0.24775 0 349 -5.67723 0.09349 -5.67723 0.09349 1 346 -5.81430 0.28602 -5.81430 0.28602 1 347 -5.78915 0.26174 -5.78915 0.26174 1 348 -5.71226 0.14664 -5.71226 0.14664 1 349 -5.68154 0.09940 -5.68154 0.09940 No gap Forces in eV/Ang: 0 O -0.00464 0.04356 -0.35253 1 O 0.00463 -0.00189 0.47844 2 O -0.45220 -0.00036 -0.68954 3 O 0.45621 0.00076 -0.68817 4 O 0.00552 -0.01688 0.05293 5 O -0.03393 0.07797 0.31643 6 O 0.01372 0.00371 -0.02895 7 O -0.01677 -0.00074 -0.05205 8 O -0.02263 0.02624 0.18051 9 O 0.01345 -0.01937 0.08649 10 O -0.00801 -0.01125 0.10949 11 O 0.01492 0.00674 0.09035 12 O 0.02768 0.04548 -0.04116 13 O 0.13392 -0.02444 -0.04310 14 O -0.00255 -0.04627 -0.35468 15 O -0.00044 0.00183 0.48606 16 O -0.46203 -0.00215 -0.69852 17 O 0.46127 -0.00349 -0.69562 18 O 0.02191 0.00920 -0.02009 19 O -0.02620 -0.07099 0.34140 20 O -0.01213 -0.01481 -0.04109 21 O 0.01122 -0.01017 -0.06314 22 O 0.01394 0.05169 0.13371 23 O -0.00198 0.00845 0.17175 24 O -0.00717 -0.02884 0.05198 25 O -0.00672 -0.05593 0.04601 26 O 0.06243 0.08287 0.05402 27 O -0.03901 -0.12976 -0.03352 28 O -0.13445 -0.18712 0.01345 29 O -0.00615 0.00007 -0.34363 30 O 0.00201 0.00147 0.51874 31 O -0.46154 0.00257 -0.69812 32 O 0.46339 0.00236 -0.69528 33 O 0.00751 -0.05233 0.01387 34 O -0.01508 -0.01646 0.49987 35 O -0.01769 0.01384 -0.04555 36 O 0.01302 0.01292 -0.06864 37 O 0.01738 -0.01449 0.07964 38 O -0.04701 -0.04907 -0.02529 39 O -0.08660 -0.01166 0.10549 40 O -0.03145 0.00299 0.11032 41 O -0.01564 -0.14766 -0.00012 42 O 0.00029 0.11907 0.03247 43 O -0.06898 0.06076 0.02213 44 O 0.00043 0.00671 1.35134 45 O -0.00199 -0.00766 1.34901 46 O 0.00108 0.00037 1.35735 47 Ru 0.00138 0.01372 1.70420 48 Ru -0.00464 0.00007 -2.32985 49 Ru -0.00739 -0.07909 0.40126 50 Ru 0.01960 0.00003 -0.37116 51 Ru 0.06085 -0.10104 -0.26592 52 Ru -0.02287 -0.13217 -0.20187 53 Ru -0.02873 -0.24075 -0.38034 54 Ru -0.02666 -0.20491 0.07794 55 Ru 0.00143 -0.01327 1.70379 56 Ru 0.00164 0.01774 -2.30620 57 Ru -0.00076 0.08100 0.40041 58 Ru 0.01535 0.05273 -0.36778 59 Ru -0.03243 0.07956 -0.27611 60 Ru 0.00072 0.14576 -0.13263 61 Ru 0.03881 0.16863 -0.45628 62 Ru -0.00220 -0.00042 1.72390 63 Ru -0.00943 -0.01829 -2.30595 64 Ru -0.02048 0.00036 0.41676 65 Ru 0.02082 -0.04876 -0.36973 66 Ru 0.03812 0.11837 0.00682 67 Ru -0.00711 0.06803 -0.09943 68 Ru 0.22437 0.13297 0.09580 69 O 0.28742 -0.09822 -0.28139 70 O -0.01924 0.00452 0.41429 71 O 0.02637 -0.02430 0.36798 72 O -0.04536 0.02836 -0.05468 73 Ni -0.01755 -0.12009 -0.02996 74 Ni -0.03472 0.26913 0.07504 75 O -1.47717 0.35038 -2.11198 76 H 0.98445 -0.23507 1.89102 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191301 -0.000855 20.173466 ( 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 0.009885 0.034511 23.350649 ( 0.0000, 0.0000, 0.0000) 9 O 3.180843 0.016853 22.707793 ( 0.0000, 0.0000, 0.0000) 10 O 1.234454 1.553653 21.406641 ( 0.0000, 0.0000, 0.0000) 11 O 5.143970 1.551859 21.414257 ( 0.0000, 0.0000, 0.0000) 12 O -0.004504 0.077229 25.795904 ( 0.0000, 0.0000, 0.0000) 13 O 4.425904 1.556790 24.660358 ( 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 3.190824 3.107912 20.173997 ( 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 0.009718 3.071973 23.350788 ( 0.0000, 0.0000, 0.0000) 23 O 3.183173 3.088824 22.704357 ( 0.0000, 0.0000, 0.0000) 24 O 1.241848 4.651329 21.412678 ( 0.0000, 0.0000, 0.0000) 25 O 5.139394 4.651537 21.416372 ( 0.0000, 0.0000, 0.0000) 26 O 0.006776 3.032451 25.793336 ( 0.0000, 0.0000, 0.0000) 27 O 4.429862 4.630689 24.570395 ( 0.0000, 0.0000, 0.0000) 28 O 1.973274 4.671951 24.631698 ( 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 3.190735 6.217580 20.174631 ( 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 0.016837 6.219351 23.313748 ( 0.0000, 0.0000, 0.0000) 38 O 3.186629 6.216201 22.682925 ( 0.0000, 0.0000, 0.0000) 39 O 1.242980 7.782761 21.412537 ( 0.0000, 0.0000, 0.0000) 40 O 5.139443 7.783099 21.416448 ( 0.0000, 0.0000, 0.0000) 41 O -0.065711 6.219456 25.682514 ( 0.0000, 0.0000, 0.0000) 42 O 4.424102 7.802866 24.568938 ( 0.0000, 0.0000, 0.0000) 43 O 1.973569 7.773718 24.663452 ( 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 -0.006203 -0.004086 21.430653 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184047 1.552012 21.456711 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206850 -0.026900 24.885617 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006001 1.553740 24.700781 ( 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 -0.007580 3.110911 21.431332 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189231 4.652662 21.442236 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214259 3.140419 24.872979 ( 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 -0.008543 6.217230 21.449209 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190980 7.783490 21.445061 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.188304 6.220322 24.684129 ( 0.0000, 0.0000, 0.0000) 69 O 3.408680 6.174315 26.582963 ( 0.0000, 0.0000, 0.0000) 70 O 3.223979 3.080381 26.565873 ( 0.0000, 0.0000, 0.0000) 71 O 3.236184 0.034574 26.577010 ( 0.0000, 0.0000, 0.0000) 72 O 1.984080 1.551951 24.670772 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.002682 7.761882 24.565227 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.001696 4.675134 24.563432 ( 0.0000, 0.0000, 1.1000) 75 O 2.275569 6.240765 27.424510 ( 0.0000, 0.0000, 0.0000) 76 H 2.719798 6.150446 28.296374 ( 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 12:57:37 -1.87 +inf -537.392130 4 1 +0.0000 iter: 2 12:58:38 -2.01 -2.00 -556.141259 3 1 -0.0000 iter: 3 12:59:39 -2.32 -1.49 -536.124208 4 1 +0.0000 iter: 4 13:00:41 -2.70 -2.38 -535.922032 3 1 +0.0000 iter: 5 13:01:42 -3.62 -2.59 -535.850196 3 1 +0.0000 iter: 6 13:02:43 -3.97 -2.91 -535.825686 3 1 +0.0000 iter: 7 13:03:44 -4.05 -3.01 -535.809594 3 1 +0.0000 iter: 8 13:04:45 -4.27 -3.15 -535.805401 3 1 +0.0000 iter: 9 13:05:46 -4.88 -3.18 -535.804943 3 1 +0.0000 iter: 10 13:06:47 -4.83 -3.15 -535.824746 3 1 +0.0000 iter: 11 13:07:48 -4.63 -2.83 -535.801183 3 1 +0.0000 iter: 12 13:08:50 -4.49 -3.26 -535.798798 3 1 +0.0000 iter: 13 13:09:53 -4.75 -3.33 -535.797508 3 1 -0.0000 iter: 14 13:10:54 -5.26 -3.43 -535.798714 3 1 +0.0000 iter: 15 13:11:55 -5.03 -3.29 -535.796609 3 1 +0.0000 iter: 16 13:12:56 -5.05 -3.38 -535.795975 3 1 +0.0000 iter: 17 13:13:56 -4.92 -3.47 -535.794902 3 1 +0.0000 iter: 18 13:14:57 -4.78 -3.68 -535.794792 3 1 -0.0000 iter: 19 13:15:59 -5.08 -3.70 -535.795257 3 1 +0.0000 iter: 20 13:17:01 -5.88 -3.60 -535.794685 3 1 +0.0000 iter: 21 13:18:04 -5.72 -3.76 -535.794738 2 1 +0.0000 iter: 22 13:19:05 -5.34 -3.90 -535.794845 2 1 +0.0000 iter: 23 13:20:06 -5.68 -3.92 -535.795041 2 1 +0.0000 iter: 24 13:21:06 -6.64 -3.88 -535.794936 2 1 +0.0000 iter: 25 13:22:07 -6.69 -3.86 -535.794962 2 1 +0.0000 iter: 26 13:23:09 -6.37 -3.97 -535.795021 2 1 +0.0000 iter: 27 13:24:11 -6.53 -3.99 -535.795077 2 1 +0.0000 iter: 28 13:25:11 -7.16 -4.09 -535.795013 2 1 +0.0000 Converged after 28 iterations. Dipole moment: (-56.307757, -58.796768, -0.024894) |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, -0.000000) 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, -0.000000) 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, -0.000002) 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, 0.000009) 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, -0.000000) 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, -0.000000) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 O ( 0.000000, 0.000000, -0.000000) 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, -0.000002) 74 Ni ( 0.000000, 0.000000, -0.000002) 75 O ( 0.000000, 0.000000, 0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +396.151203 Potential: -559.880164 External: +0.000000 XC: -397.175923 Entropy (-ST): -0.422215 Local: +25.320978 -------------------------- Free energy: -536.006121 Extrapolated: -535.795013 Dipole-layer corrected work functions: 5.707309, 5.782835 eV Spin contamination: 0.000020 electrons Fermi level: -5.74507 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.81720 0.26962 -5.81720 0.26962 0 347 -5.80325 0.25399 -5.80325 0.25399 0 348 -5.80039 0.25048 -5.80039 0.25048 0 349 -5.69296 0.08691 -5.69296 0.08691 1 346 -5.83574 0.28659 -5.83574 0.28659 1 347 -5.80985 0.26170 -5.80985 0.26170 1 348 -5.73274 0.14621 -5.73274 0.14621 1 349 -5.70269 0.09997 -5.70269 0.09997 No gap Forces in eV/Ang: 0 O -0.00408 0.03926 -0.34876 1 O 0.00334 -0.00461 0.47728 2 O -0.45384 -0.00052 -0.68792 3 O 0.45611 0.00028 -0.68677 4 O -0.00616 -0.00897 -0.03787 5 O -0.02398 0.06436 0.29936 6 O 0.01178 0.00156 -0.02066 7 O -0.01431 -0.00118 -0.04007 8 O -0.00427 -0.02614 -0.02261 9 O -0.00050 0.00810 -0.03961 10 O 0.00758 0.01182 -0.00944 11 O -0.02934 -0.00187 -0.00636 12 O -0.01937 -0.01974 -0.00120 13 O -0.04283 0.02607 0.02183 14 O -0.00221 -0.04043 -0.34820 15 O -0.00099 0.00430 0.47547 16 O -0.46341 -0.00283 -0.69622 17 O 0.46326 -0.00387 -0.69382 18 O -0.00537 0.00625 0.01240 19 O -0.02743 -0.07408 0.29812 20 O -0.01653 -0.01836 -0.03772 21 O 0.01471 -0.01405 -0.05612 22 O -0.00420 0.01080 -0.01983 23 O 0.00103 0.00730 -0.06140 24 O 0.01614 0.01529 -0.01111 25 O -0.02197 0.02342 -0.01014 26 O -0.02277 -0.01983 -0.00154 27 O -0.03609 0.00540 0.02073 28 O 0.05128 0.07608 -0.01546 29 O -0.00469 -0.00028 -0.34269 30 O 0.00290 -0.00259 0.51025 31 O -0.46252 0.00347 -0.69631 32 O 0.46447 0.00369 -0.69403 33 O 0.00037 0.02472 -0.01516 34 O -0.01215 0.00059 0.57979 35 O -0.01738 0.01558 -0.03676 36 O 0.01227 0.01392 -0.05537 37 O 0.01081 0.01476 -0.03914 38 O -0.01127 0.01185 0.04036 39 O 0.04152 -0.00096 -0.02877 40 O -0.02066 -0.00148 -0.03112 41 O 0.03491 0.06182 0.04506 42 O -0.03815 -0.01189 -0.01783 43 O 0.03144 -0.00719 -0.00522 44 O -0.00032 0.00742 1.33598 45 O -0.00170 -0.00704 1.33279 46 O 0.00224 0.00090 1.34455 47 Ru 0.00139 0.01323 1.71024 48 Ru -0.00179 0.00140 -2.33060 49 Ru -0.00573 -0.08155 0.37825 50 Ru 0.01878 0.00463 -0.38185 51 Ru -0.00048 0.01399 0.00192 52 Ru -0.00234 0.01617 -0.00671 53 Ru -0.01402 -0.01477 0.00950 54 Ru 0.00434 0.02763 -0.01734 55 Ru 0.00156 -0.01274 1.70972 56 Ru -0.00063 0.01691 -2.30473 57 Ru 0.00062 0.07190 0.37639 58 Ru 0.01483 0.06079 -0.36670 59 Ru 0.01711 -0.00389 0.00322 60 Ru -0.00850 -0.05926 0.00638 61 Ru 0.01780 0.02120 0.00439 62 Ru -0.00232 -0.00062 1.72986 63 Ru -0.00892 -0.01775 -2.31165 64 Ru -0.02111 0.01062 0.37523 65 Ru 0.01832 -0.06440 -0.36344 66 Ru 0.00054 -0.01758 -0.03546 67 Ru -0.01048 0.02753 -0.01181 68 Ru 0.02562 -0.03839 0.01553 69 O -0.09008 0.09682 0.10239 70 O -0.02566 0.00594 -0.05068 71 O 0.00913 -0.01233 -0.04320 72 O 0.02490 -0.00535 0.02036 73 Ni -0.02076 -0.00708 0.01099 74 Ni -0.02919 -0.01440 -0.01418 75 O 0.29783 -0.04225 0.29754 76 H -0.02121 0.00886 0.03684 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191124 -0.000995 20.173967 ( 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 0.009636 0.034574 23.349762 ( 0.0000, 0.0000, 0.0000) 9 O 3.180791 0.017096 22.707679 ( 0.0000, 0.0000, 0.0000) 10 O 1.234431 1.553729 21.406372 ( 0.0000, 0.0000, 0.0000) 11 O 5.143712 1.551680 21.413887 ( 0.0000, 0.0000, 0.0000) 12 O -0.005449 0.077406 25.795756 ( 0.0000, 0.0000, 0.0000) 13 O 4.424811 1.557281 24.660763 ( 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 3.190636 3.107833 20.174680 ( 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 0.009445 3.071310 23.349768 ( 0.0000, 0.0000, 0.0000) 23 O 3.183223 3.089173 22.703514 ( 0.0000, 0.0000, 0.0000) 24 O 1.241947 4.651346 21.412499 ( 0.0000, 0.0000, 0.0000) 25 O 5.139265 4.651721 21.416100 ( 0.0000, 0.0000, 0.0000) 26 O 0.005541 3.032082 25.792899 ( 0.0000, 0.0000, 0.0000) 27 O 4.429177 4.630686 24.571541 ( 0.0000, 0.0000, 0.0000) 28 O 1.973384 4.672817 24.631419 ( 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 3.190610 6.218066 20.174918 ( 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 0.017595 6.219540 23.313405 ( 0.0000, 0.0000, 0.0000) 38 O 3.186695 6.216149 22.683725 ( 0.0000, 0.0000, 0.0000) 39 O 1.243394 7.782929 21.411869 ( 0.0000, 0.0000, 0.0000) 40 O 5.139220 7.783147 21.415737 ( 0.0000, 0.0000, 0.0000) 41 O -0.065054 6.220881 25.682042 ( 0.0000, 0.0000, 0.0000) 42 O 4.423194 7.803107 24.568841 ( 0.0000, 0.0000, 0.0000) 43 O 1.973004 7.774458 24.663564 ( 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 -0.006390 -0.003834 21.430935 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183980 1.552543 21.457317 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206324 -0.026742 24.886114 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005741 1.554316 24.700264 ( 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 -0.007316 3.110827 21.431702 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189041 4.651743 21.442939 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214256 3.140587 24.873867 ( 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 -0.008701 6.216860 21.448406 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190905 7.783739 21.445282 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.187695 6.219978 24.684634 ( 0.0000, 0.0000, 0.0000) 69 O 3.406790 6.174642 26.583719 ( 0.0000, 0.0000, 0.0000) 70 O 3.222792 3.080231 26.566290 ( 0.0000, 0.0000, 0.0000) 71 O 3.236108 0.035141 26.577065 ( 0.0000, 0.0000, 0.0000) 72 O 1.983690 1.551718 24.671035 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.003158 7.762254 24.565175 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.002071 4.674822 24.562936 ( 0.0000, 0.0000, 1.1000) 75 O 2.276694 6.243363 27.426381 ( 0.0000, 0.0000, 0.0000) 76 H 2.718100 6.151251 28.296823 ( 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 13:27:27 -2.96 +inf -539.815030 3 1 -0.0000 iter: 2 13:28:29 -1.80 -1.82 -588.795824 4 1 -0.0000 iter: 3 13:29:30 -1.96 -1.32 -536.832946 4 1 +0.0000 iter: 4 13:30:32 -3.13 -2.10 -535.907204 3 1 +0.0000 iter: 5 13:31:35 -3.88 -2.62 -535.852354 3 1 +0.0000 iter: 6 13:32:36 -3.95 -2.80 -535.818718 2 1 +0.0000 iter: 7 13:33:36 -3.80 -2.98 -535.843736 3 1 +0.0000 iter: 8 13:34:37 -4.45 -2.77 -535.799798 3 1 +0.0000 iter: 9 13:35:39 -4.94 -3.36 -535.797038 3 1 +0.0000 iter: 10 13:36:41 -5.10 -3.55 -535.795896 2 1 +0.0000 iter: 11 13:37:42 -5.53 -3.63 -535.796033 2 1 +0.0000 iter: 12 13:38:43 -6.10 -3.63 -535.795826 2 1 +0.0000 iter: 13 13:39:43 -6.08 -3.59 -535.795547 2 1 +0.0000 iter: 14 13:40:44 -5.86 -3.76 -535.795405 2 1 +0.0000 iter: 15 13:41:45 -5.94 -3.82 -535.795237 2 1 +0.0000 iter: 16 13:42:46 -5.93 -3.84 -535.796682 3 1 +0.0000 iter: 17 13:43:48 -5.93 -3.39 -535.794885 2 1 -0.0000 iter: 18 13:44:50 -6.21 -4.00 -535.794613 2 1 -0.0000 iter: 19 13:45:50 -6.44 -4.10 -535.794485 2 1 -0.0000 Converged after 19 iterations. Dipole moment: (-56.202568, -58.871511, -0.019980) |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, 0.000001) 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, 0.000000) 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, 0.000004) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, 0.000000) 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, -0.000000) 61 Ru ( 0.000000, 0.000000, -0.000000) 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, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000000) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 O ( 0.000000, 0.000000, -0.000000) 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, -0.000001) 75 O ( 0.000000, 0.000000, 0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +397.263643 Potential: -560.893992 External: +0.000000 XC: -397.287538 Entropy (-ST): -0.422149 Local: +25.334477 -------------------------- Free energy: -536.005560 Extrapolated: -535.794485 Dipole-layer corrected work functions: 5.704827, 5.765445 eV Spin contamination: 0.000008 electrons Fermi level: -5.73514 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.80683 0.26917 -5.80683 0.26917 0 347 -5.79318 0.25383 -5.79318 0.25383 0 348 -5.78947 0.24925 -5.78947 0.24925 0 349 -5.68259 0.08636 -5.68259 0.08636 1 346 -5.82515 0.28606 -5.82515 0.28606 1 347 -5.80107 0.26298 -5.80107 0.26299 1 348 -5.72363 0.14758 -5.72363 0.14758 1 349 -5.69293 0.10023 -5.69293 0.10023 No gap Forces in eV/Ang: 0 O -0.00423 0.03982 -0.34559 1 O 0.00338 -0.00397 0.47629 2 O -0.45647 -0.00053 -0.68429 3 O 0.45896 0.00032 -0.68305 4 O -0.00271 -0.00075 -0.01536 5 O -0.02512 0.06430 0.30971 6 O 0.00914 0.00169 -0.02054 7 O -0.01177 -0.00096 -0.04071 8 O -0.00427 -0.00721 0.03590 9 O 0.00092 0.00589 -0.00686 10 O 0.00684 0.00063 0.01547 11 O -0.01406 0.00209 0.01603 12 O -0.00413 0.01372 -0.00833 13 O 0.00767 0.01134 -0.00478 14 O -0.00197 -0.04120 -0.34534 15 O -0.00101 0.00387 0.47465 16 O -0.46609 -0.00259 -0.69266 17 O 0.46593 -0.00372 -0.69027 18 O 0.00208 0.00495 -0.00702 19 O -0.02659 -0.07132 0.31494 20 O -0.01848 -0.01720 -0.03525 21 O 0.01668 -0.01318 -0.05457 22 O 0.00134 0.02412 0.01986 23 O 0.00193 -0.00056 0.01835 24 O 0.00619 0.00399 0.00321 25 O -0.01428 -0.00279 0.00483 26 O 0.00301 0.00857 0.02175 27 O -0.02263 -0.00590 0.00585 28 O 0.00288 0.00666 0.00181 29 O -0.00510 -0.00008 -0.33776 30 O 0.00278 -0.00211 0.50719 31 O -0.46521 0.00326 -0.69271 32 O 0.46724 0.00342 -0.69042 33 O 0.00164 -0.00724 -0.00772 34 O -0.01380 -0.00048 0.55427 35 O -0.01896 0.01522 -0.03896 36 O 0.01414 0.01371 -0.05898 37 O 0.00530 0.00653 -0.00043 38 O -0.01199 -0.00357 0.01366 39 O -0.00259 -0.00663 0.01040 40 O -0.00572 -0.00280 0.00615 41 O 0.03285 -0.01371 0.01823 42 O -0.02239 -0.00636 -0.00333 43 O 0.01200 -0.00923 -0.00026 44 O -0.00029 0.00766 1.35978 45 O -0.00176 -0.00736 1.35634 46 O 0.00207 0.00072 1.36782 47 Ru 0.00136 0.01335 1.70510 48 Ru -0.00199 0.00134 -2.31813 49 Ru -0.00514 -0.08153 0.38511 50 Ru 0.01803 0.00373 -0.37369 51 Ru 0.00284 -0.00648 -0.03052 52 Ru -0.00582 -0.01746 -0.01723 53 Ru -0.01467 -0.02823 -0.02680 54 Ru -0.00580 -0.03092 -0.00668 55 Ru 0.00151 -0.01291 1.70432 56 Ru -0.00075 0.01687 -2.29244 57 Ru 0.00148 0.07419 0.38943 58 Ru 0.01447 0.06181 -0.35961 59 Ru -0.00261 0.00874 -0.03846 60 Ru -0.00325 0.01651 -0.00353 61 Ru -0.00941 0.03416 -0.04059 62 Ru -0.00217 -0.00054 1.72429 63 Ru -0.00898 -0.01786 -2.29845 64 Ru -0.02061 0.00719 0.39106 65 Ru 0.01804 -0.06413 -0.35973 66 Ru 0.00672 0.01112 -0.00375 67 Ru -0.00311 0.01064 0.00193 68 Ru 0.03427 0.00782 0.05055 69 O 0.04916 0.01023 -0.07282 70 O -0.01895 0.00444 0.01416 71 O 0.01173 -0.01211 0.01787 72 O 0.01562 0.01052 -0.00594 73 Ni -0.02240 -0.00492 -0.00107 74 Ni -0.02222 0.02260 0.00626 75 O -0.08116 0.02061 -0.12418 76 H 0.02537 0.00046 0.13154 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191119 -0.001123 20.173997 ( 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 0.009596 0.034397 23.350238 ( 0.0000, 0.0000, 0.0000) 9 O 3.180796 0.017094 22.707749 ( 0.0000, 0.0000, 0.0000) 10 O 1.234482 1.553678 21.406606 ( 0.0000, 0.0000, 0.0000) 11 O 5.143732 1.551631 21.414119 ( 0.0000, 0.0000, 0.0000) 12 O -0.005246 0.077495 25.795851 ( 0.0000, 0.0000, 0.0000) 13 O 4.425028 1.557301 24.660781 ( 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 3.190728 3.107837 20.174685 ( 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 0.009446 3.071492 23.350074 ( 0.0000, 0.0000, 0.0000) 23 O 3.183211 3.089180 22.703499 ( 0.0000, 0.0000, 0.0000) 24 O 1.241965 4.651408 21.412561 ( 0.0000, 0.0000, 0.0000) 25 O 5.139192 4.651671 21.416185 ( 0.0000, 0.0000, 0.0000) 26 O 0.005898 3.032200 25.793311 ( 0.0000, 0.0000, 0.0000) 27 O 4.428921 4.630514 24.571375 ( 0.0000, 0.0000, 0.0000) 28 O 1.973356 4.672839 24.631568 ( 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 3.190637 6.218056 20.174801 ( 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 0.017332 6.219515 23.313698 ( 0.0000, 0.0000, 0.0000) 38 O 3.186462 6.216007 22.683801 ( 0.0000, 0.0000, 0.0000) 39 O 1.243314 7.782815 21.412209 ( 0.0000, 0.0000, 0.0000) 40 O 5.139158 7.783139 21.416019 ( 0.0000, 0.0000, 0.0000) 41 O -0.064937 6.220457 25.682428 ( 0.0000, 0.0000, 0.0000) 42 O 4.423171 7.803249 24.568865 ( 0.0000, 0.0000, 0.0000) 43 O 1.973001 7.774332 24.663657 ( 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 -0.006328 -0.003930 21.430748 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183981 1.552360 21.457032 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206288 -0.027005 24.886021 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005794 1.554015 24.700391 ( 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 -0.007263 3.110923 21.431383 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189032 4.651877 21.442717 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214204 3.140809 24.873479 ( 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 -0.008636 6.216949 21.448487 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190849 7.783807 21.445154 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.188089 6.220052 24.684944 ( 0.0000, 0.0000, 0.0000) 69 O 3.407353 6.175103 26.583031 ( 0.0000, 0.0000, 0.0000) 70 O 3.222847 3.080218 26.566245 ( 0.0000, 0.0000, 0.0000) 71 O 3.236241 0.034978 26.577299 ( 0.0000, 0.0000, 0.0000) 72 O 1.983807 1.551713 24.671009 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.003302 7.761979 24.565441 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.002288 4.674991 24.563179 ( 0.0000, 0.0000, 1.1000) 75 O 2.276896 6.242351 27.425946 ( 0.0000, 0.0000, 0.0000) 76 H 2.718535 6.151054 28.297706 ( 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 13:48:07 -4.27 +inf -535.831635 3 1 -0.0000 iter: 2 13:49:08 -3.66 -2.79 -536.523814 3 1 +0.0000 iter: 3 13:50:11 -3.89 -2.15 -535.815770 3 1 -0.0000 iter: 4 13:51:13 -4.15 -2.96 -535.797044 3 1 -0.0000 iter: 5 13:52:14 -4.92 -3.65 -535.796190 3 1 -0.0000 iter: 6 13:53:15 -5.39 -3.73 -535.795630 2 1 -0.0000 iter: 7 13:54:16 -5.68 -3.79 -535.796289 2 1 -0.0000 iter: 8 13:55:16 -5.71 -3.58 -535.794963 3 1 -0.0000 iter: 9 13:56:17 -6.18 -3.77 -535.794915 2 1 -0.0000 iter: 10 13:57:18 -6.33 -3.93 -535.794834 2 1 -0.0000 iter: 11 13:58:19 -6.69 -4.37 -535.794846 2 1 -0.0000 Converged after 11 iterations. Dipole moment: (-56.223742, -58.820274, -0.017532) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000000) 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, -0.000000) 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, -0.000002) 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, 0.000006) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, 0.000000) 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, -0.000000) 61 Ru ( 0.000000, 0.000000, -0.000000) 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, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000000) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 O ( 0.000000, 0.000000, 0.000000) 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, -0.000001) 75 O ( 0.000000, 0.000000, 0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +396.374898 Potential: -560.045685 External: +0.000000 XC: -397.239367 Entropy (-ST): -0.422138 Local: +25.326377 -------------------------- Free energy: -536.005915 Extrapolated: -535.794846 Dipole-layer corrected work functions: 5.708534, 5.761724 eV Spin contamination: 0.000014 electrons Fermi level: -5.73513 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.80698 0.26933 -5.80698 0.26933 0 347 -5.79337 0.25406 -5.79337 0.25406 0 348 -5.79050 0.25055 -5.79050 0.25055 0 349 -5.68313 0.08705 -5.68313 0.08705 1 346 -5.82568 0.28650 -5.82568 0.28650 1 347 -5.80017 0.26200 -5.80017 0.26200 1 348 -5.72297 0.14651 -5.72297 0.14651 1 349 -5.69275 0.09998 -5.69275 0.09998 No gap Forces in eV/Ang: 0 O -0.00431 0.04232 -0.35218 1 O 0.00335 -0.00410 0.47921 2 O -0.45269 -0.00053 -0.69181 3 O 0.45516 0.00034 -0.69057 4 O -0.00140 0.00307 -0.01971 5 O -0.02536 0.06402 0.31874 6 O 0.01181 0.00185 -0.02330 7 O -0.01432 -0.00089 -0.04351 8 O -0.00182 -0.00425 0.05564 9 O 0.00152 -0.00077 0.00093 10 O 0.01276 -0.00262 0.01554 11 O -0.01494 0.00288 0.01691 12 O 0.00380 0.01571 -0.00119 13 O 0.03229 0.00400 -0.00344 14 O -0.00199 -0.04360 -0.35190 15 O -0.00100 0.00399 0.47599 16 O -0.46245 -0.00276 -0.70044 17 O 0.46225 -0.00390 -0.69794 18 O 0.00349 0.00267 -0.01781 19 O -0.02664 -0.07153 0.32441 20 O -0.01577 -0.01739 -0.03886 21 O 0.01412 -0.01321 -0.05802 22 O 0.00354 0.03624 0.03231 23 O 0.00232 -0.00017 0.04348 24 O 0.00971 0.00522 0.00248 25 O -0.02028 -0.00934 0.00431 26 O 0.01206 0.02179 0.03710 27 O -0.03543 -0.01752 -0.00598 28 O 0.01971 -0.01641 0.00508 29 O -0.00510 -0.00015 -0.34221 30 O 0.00281 -0.00230 0.51147 31 O -0.46155 0.00344 -0.70041 32 O 0.46357 0.00359 -0.69811 33 O 0.00244 -0.01675 -0.01231 34 O -0.01486 -0.00002 0.55330 35 O -0.01704 0.01520 -0.04146 36 O 0.01225 0.01360 -0.06152 37 O 0.00413 0.00635 0.00720 38 O -0.01415 -0.00881 0.00164 39 O -0.00545 -0.01286 0.01455 40 O -0.00877 -0.00365 0.00925 41 O 0.03307 -0.03497 0.02812 42 O -0.02990 -0.00120 -0.00980 43 O 0.03603 -0.00902 0.00107 44 O -0.00027 0.00738 1.34597 45 O -0.00166 -0.00719 1.34266 46 O 0.00203 0.00088 1.35413 47 Ru 0.00140 0.01302 1.70250 48 Ru -0.00193 0.00164 -2.33132 49 Ru -0.00508 -0.08204 0.37397 50 Ru 0.01778 0.00331 -0.38497 51 Ru -0.00213 0.00201 -0.01799 52 Ru -0.00451 -0.00571 -0.00856 53 Ru -0.01463 -0.02296 -0.03506 54 Ru -0.00873 -0.01575 -0.02659 55 Ru 0.00149 -0.01261 1.70199 56 Ru -0.00077 0.01672 -2.30591 57 Ru 0.00191 0.07338 0.37835 58 Ru 0.01412 0.06644 -0.36971 59 Ru -0.00164 0.00204 -0.02236 60 Ru -0.00403 0.00227 0.00714 61 Ru -0.00896 0.03253 -0.03977 62 Ru -0.00222 -0.00052 1.72131 63 Ru -0.00882 -0.01797 -2.31218 64 Ru -0.02046 0.00833 0.37819 65 Ru 0.01772 -0.06818 -0.37070 66 Ru 0.00438 0.00527 -0.01194 67 Ru -0.00124 0.01016 0.00277 68 Ru -0.00021 0.00089 0.02399 69 O 0.05897 -0.00680 -0.08301 70 O -0.01251 0.00208 0.00797 71 O 0.01223 -0.01545 0.01719 72 O 0.01510 0.01356 -0.00445 73 Ni -0.01753 0.00297 -0.00416 74 Ni -0.01486 0.01154 0.00164 75 O -0.10920 0.02521 -0.12417 76 H 0.01140 0.00003 0.07697 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191547 -0.004596 20.173766 ( 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 0.009256 0.028277 23.369154 ( 0.0000, 0.0000, 0.0000) 9 O 3.181086 0.015918 22.710605 ( 0.0000, 0.0000, 0.0000) 10 O 1.237177 1.551671 21.414347 ( 0.0000, 0.0000, 0.0000) 11 O 5.144120 1.550530 21.422403 ( 0.0000, 0.0000, 0.0000) 12 O 0.003476 0.080200 25.799386 ( 0.0000, 0.0000, 0.0000) 13 O 4.434963 1.557243 24.660636 ( 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 3.194176 3.107923 20.172867 ( 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 0.010460 3.079147 23.362700 ( 0.0000, 0.0000, 0.0000) 23 O 3.182624 3.088814 22.706574 ( 0.0000, 0.0000, 0.0000) 24 O 1.242942 4.653829 21.414372 ( 0.0000, 0.0000, 0.0000) 25 O 5.136059 4.649295 21.419255 ( 0.0000, 0.0000, 0.0000) 26 O 0.019974 3.036885 25.809078 ( 0.0000, 0.0000, 0.0000) 27 O 4.419915 4.624249 24.563805 ( 0.0000, 0.0000, 0.0000) 28 O 1.973890 4.670807 24.636776 ( 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 3.192352 6.216082 20.169962 ( 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 0.006537 6.218206 23.325475 ( 0.0000, 0.0000, 0.0000) 38 O 3.178276 6.211472 22.684798 ( 0.0000, 0.0000, 0.0000) 39 O 1.240291 7.778046 21.423417 ( 0.0000, 0.0000, 0.0000) 40 O 5.136752 7.782568 21.425349 ( 0.0000, 0.0000, 0.0000) 41 O -0.058609 6.202243 25.697076 ( 0.0000, 0.0000, 0.0000) 42 O 4.421588 7.806933 24.568586 ( 0.0000, 0.0000, 0.0000) 43 O 1.976247 7.769012 24.665622 ( 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 -0.004647 -0.006400 21.426467 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184473 1.547720 21.448382 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205630 -0.035775 24.882095 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007985 1.545113 24.703388 ( 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 -0.004917 3.113592 21.422386 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188974 4.655154 21.435341 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.212285 3.147442 24.860376 ( 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 -0.007254 6.219116 21.450904 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.189122 7.785135 21.440839 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198542 6.222636 24.692211 ( 0.0000, 0.0000, 0.0000) 69 O 3.427189 6.190251 26.558735 ( 0.0000, 0.0000, 0.0000) 70 O 3.226462 3.080151 26.562756 ( 0.0000, 0.0000, 0.0000) 71 O 3.241178 0.026868 26.584687 ( 0.0000, 0.0000, 0.0000) 72 O 1.988668 1.552231 24.670145 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.007678 7.752690 24.575468 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.008564 4.678175 24.571547 ( 0.0000, 0.0000, 1.1000) 75 O 2.285230 6.207287 27.408596 ( 0.0000, 0.0000, 0.0000) 76 H 2.732906 6.143413 28.320171 ( 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 14:00:35 -1.73 +inf -535.934848 5 1 -0.0000 iter: 2 14:01:36 -2.61 -2.44 -536.021584 4 1 -0.0000 iter: 3 14:02:37 -3.06 -2.35 -535.996512 3 1 +0.0000 iter: 4 14:03:39 -3.54 -2.39 -535.804779 3 1 -0.0000 iter: 5 14:04:44 -3.97 -2.70 -535.773383 3 1 -0.0000 iter: 6 14:05:48 -4.04 -2.85 -535.754050 3 1 -0.0000 iter: 7 14:06:49 -4.46 -3.02 -535.762787 2 1 -0.0000 iter: 8 14:07:50 -4.39 -2.86 -535.755668 3 1 -0.0000 iter: 9 14:08:51 -4.68 -2.91 -535.750219 3 1 -0.0000 iter: 10 14:09:52 -4.53 -2.99 -535.743158 3 1 -0.0000 iter: 11 14:10:53 -4.17 -3.15 -535.742014 3 1 -0.0000 iter: 12 14:11:55 -5.03 -3.14 -535.741371 2 1 -0.0000 iter: 13 14:12:55 -4.81 -3.19 -535.738715 3 1 -0.0000 iter: 14 14:13:56 -4.42 -3.31 -535.737592 3 1 -0.0000 iter: 15 14:14:56 -4.63 -3.41 -535.737457 3 1 -0.0000 iter: 16 14:15:57 -4.88 -3.43 -535.754779 3 1 -0.0000 iter: 17 14:16:58 -4.93 -2.94 -535.736623 3 1 -0.0000 iter: 18 14:18:00 -5.30 -3.62 -535.736600 2 1 -0.0000 iter: 19 14:19:03 -5.54 -3.68 -535.736549 2 1 -0.0000 iter: 20 14:20:06 -5.65 -3.74 -535.737738 2 1 -0.0000 iter: 21 14:21:06 -6.03 -3.50 -535.736637 2 1 -0.0000 iter: 22 14:22:07 -6.38 -3.74 -535.736600 2 1 -0.0000 iter: 23 14:23:07 -6.15 -3.90 -535.736669 2 1 -0.0000 iter: 24 14:24:08 -6.27 -3.97 -535.736804 2 1 +0.0000 iter: 25 14:25:08 -6.80 -3.90 -535.736672 2 1 +0.0000 iter: 26 14:26:09 -6.57 -3.92 -535.736664 2 1 +0.0000 iter: 27 14:27:10 -6.24 -4.15 -535.736628 2 1 -0.0000 Converged after 27 iterations. Dipole moment: (-57.344433, -56.901265, -0.025926) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000000) 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, 0.000003) 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, -0.000001) 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, -0.000002) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, 0.000013) 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, -0.000000) 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, 0.000000) 66 Ru ( 0.000000, 0.000000, 0.000001) 67 Ru ( 0.000000, 0.000000, -0.000000) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 O ( 0.000000, 0.000000, -0.000000) 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, -0.000003) 74 Ni ( 0.000000, 0.000000, -0.000002) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +392.194599 Potential: -556.781449 External: +0.000000 XC: -396.293522 Entropy (-ST): -0.415916 Local: +25.351702 -------------------------- Free energy: -535.944586 Extrapolated: -535.736628 Dipole-layer corrected work functions: 5.705505, 5.784162 eV Spin contamination: 0.000027 electrons Fermi level: -5.74483 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.82133 0.27400 -5.82133 0.27400 0 347 -5.80523 0.25664 -5.80523 0.25664 0 348 -5.80176 0.25247 -5.80176 0.25247 0 349 -5.68514 0.07753 -5.68514 0.07753 1 346 -5.83554 0.28662 -5.83554 0.28662 1 347 -5.81156 0.26386 -5.81156 0.26386 1 348 -5.73401 0.14870 -5.73401 0.14870 1 349 -5.70428 0.10255 -5.70428 0.10255 No gap Forces in eV/Ang: 0 O -0.00351 0.03820 -0.34607 1 O 0.00141 -0.00810 0.48048 2 O -0.45145 -0.00024 -0.68723 3 O 0.45204 0.00014 -0.68577 4 O -0.00655 0.03741 -0.08736 5 O -0.01975 0.05574 0.32833 6 O 0.00844 -0.00128 -0.01432 7 O -0.00950 -0.00020 -0.03014 8 O 0.01382 -0.06321 -0.35897 9 O -0.02216 0.00672 -0.10692 10 O -0.04268 0.02197 -0.12156 11 O 0.05707 0.01631 -0.12463 12 O -0.01890 -0.16417 0.09540 13 O -0.15708 -0.05043 0.01064 14 O -0.00174 -0.04142 -0.34596 15 O -0.00249 0.00617 0.46831 16 O -0.46061 -0.00329 -0.69554 17 O 0.46091 -0.00429 -0.69380 18 O -0.03088 -0.01438 -0.00750 19 O -0.02030 -0.07732 0.27618 20 O -0.01803 -0.02201 -0.03740 21 O 0.01585 -0.01761 -0.04986 22 O -0.00481 -0.08744 -0.19678 23 O -0.01911 -0.03853 -0.18000 24 O -0.02400 -0.00221 -0.06193 25 O 0.08617 0.05702 -0.06556 26 O -0.05657 -0.21155 -0.27770 27 O 0.21597 0.22035 -0.02211 28 O 0.00572 0.13134 -0.05308 29 O -0.00346 0.00135 -0.33464 30 O 0.00297 -0.00517 0.50424 31 O -0.45940 0.00394 -0.69489 32 O 0.46165 0.00443 -0.69393 33 O -0.01496 0.05785 0.03171 34 O -0.01248 0.00675 0.59440 35 O -0.01596 0.01824 -0.03724 36 O 0.01157 0.01324 -0.05127 37 O 0.01612 -0.03828 -0.15881 38 O 0.09772 0.06685 -0.10259 39 O 0.08618 0.07809 -0.13694 40 O 0.03589 0.02441 -0.09486 41 O -0.04163 0.16255 -0.02868 42 O 0.11508 -0.12865 -0.02763 43 O -0.05134 -0.01756 -0.03857 44 O -0.00165 0.00917 1.35423 45 O -0.00195 -0.00695 1.34963 46 O 0.00362 0.00159 1.36630 47 Ru 0.00165 0.01203 1.70038 48 Ru 0.00217 0.00249 -2.31096 49 Ru -0.00099 -0.08505 0.33190 50 Ru 0.01451 0.00296 -0.39726 51 Ru -0.06266 0.07675 0.34226 52 Ru 0.03413 0.12287 0.27802 53 Ru 0.08487 0.34243 0.43055 54 Ru 0.03463 0.51388 0.06138 55 Ru 0.00152 -0.01202 1.70174 56 Ru -0.00327 0.01585 -2.28460 57 Ru 0.00840 0.07085 0.34640 58 Ru 0.00790 0.08203 -0.37365 59 Ru -0.04780 -0.09594 0.36529 60 Ru 0.00475 -0.08008 0.19943 61 Ru -0.02981 -0.25947 0.45553 62 Ru -0.00183 -0.00011 1.71849 63 Ru -0.00761 -0.01705 -2.29579 64 Ru -0.01732 0.00700 0.32137 65 Ru 0.01069 -0.08405 -0.37078 66 Ru -0.07807 -0.10215 0.14470 67 Ru 0.00842 -0.14131 0.19213 68 Ru -0.31016 -0.11293 -0.36528 69 O -0.12981 -0.00375 0.67006 70 O -0.00449 0.01429 -0.39240 71 O -0.00767 -0.00453 -0.48379 72 O -0.09418 -0.06362 0.00500 73 Ni 0.08682 0.05278 0.00397 74 Ni 0.09737 -0.23251 -0.04794 75 O 0.78393 -0.12351 1.15508 76 H -0.50249 0.07675 -1.28189 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191051 -0.001337 20.173780 ( 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 0.009451 0.033529 23.351921 ( 0.0000, 0.0000, 0.0000) 9 O 3.180856 0.017127 22.708098 ( 0.0000, 0.0000, 0.0000) 10 O 1.234818 1.553544 21.407494 ( 0.0000, 0.0000, 0.0000) 11 O 5.143739 1.551587 21.415015 ( 0.0000, 0.0000, 0.0000) 12 O -0.004641 0.077606 25.796034 ( 0.0000, 0.0000, 0.0000) 13 O 4.425767 1.557505 24.660627 ( 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 3.190995 3.107809 20.174477 ( 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 0.009574 3.072269 23.351181 ( 0.0000, 0.0000, 0.0000) 23 O 3.183279 3.089005 22.703942 ( 0.0000, 0.0000, 0.0000) 24 O 1.242106 4.651712 21.412708 ( 0.0000, 0.0000, 0.0000) 25 O 5.138794 4.651425 21.416435 ( 0.0000, 0.0000, 0.0000) 26 O 0.007116 3.032552 25.794566 ( 0.0000, 0.0000, 0.0000) 27 O 4.428125 4.630069 24.570790 ( 0.0000, 0.0000, 0.0000) 28 O 1.973542 4.672921 24.631875 ( 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 3.190827 6.217816 20.174549 ( 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 0.016639 6.219269 23.314604 ( 0.0000, 0.0000, 0.0000) 38 O 3.185805 6.215622 22.683984 ( 0.0000, 0.0000, 0.0000) 39 O 1.243077 7.782390 21.413242 ( 0.0000, 0.0000, 0.0000) 40 O 5.138949 7.783124 21.416857 ( 0.0000, 0.0000, 0.0000) 41 O -0.063744 6.219047 25.683449 ( 0.0000, 0.0000, 0.0000) 42 O 4.422893 7.803395 24.568818 ( 0.0000, 0.0000, 0.0000) 43 O 1.973473 7.773725 24.663497 ( 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 -0.006321 -0.003962 21.430388 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183962 1.552044 21.456380 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206034 -0.028012 24.885682 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005998 1.553306 24.700043 ( 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 -0.007013 3.111146 21.430635 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188926 4.652022 21.442560 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213733 3.141887 24.872335 ( 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 -0.008536 6.217025 21.448461 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190674 7.783965 21.445090 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.189269 6.220159 24.685720 ( 0.0000, 0.0000, 0.0000) 69 O 3.409285 6.176644 26.580296 ( 0.0000, 0.0000, 0.0000) 70 O 3.222829 3.080188 26.565530 ( 0.0000, 0.0000, 0.0000) 71 O 3.236965 0.034135 26.577442 ( 0.0000, 0.0000, 0.0000) 72 O 1.984257 1.551834 24.670722 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.003979 7.761375 24.566124 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.003059 4.675130 24.563664 ( 0.0000, 0.0000, 1.1000) 75 O 2.278108 6.239492 27.423455 ( 0.0000, 0.0000, 0.0000) 76 H 2.719117 6.150571 28.299176 ( 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 14:29:26 -1.82 +inf -536.434946 4 1 -0.0000 iter: 2 14:30:27 -2.20 -2.18 -546.395871 4 1 -0.0000 iter: 3 14:31:29 -2.43 -1.56 -536.728307 4 1 -0.0000 iter: 4 14:32:33 -3.36 -2.11 -535.942630 3 1 -0.0000 iter: 5 14:33:36 -4.06 -2.60 -535.916423 3 1 +0.0000 iter: 6 14:34:37 -3.70 -2.61 -535.946351 3 1 -0.0000 iter: 7 14:35:37 -4.29 -2.47 -535.821401 3 1 -0.0000 iter: 8 14:36:37 -4.28 -2.91 -535.806691 3 1 -0.0000 iter: 9 14:37:38 -4.72 -3.08 -535.809354 2 1 -0.0000 iter: 10 14:38:39 -4.93 -2.97 -535.805415 3 1 -0.0000 iter: 11 14:39:40 -4.97 -3.10 -535.801772 3 1 -0.0000 iter: 12 14:40:42 -4.63 -3.13 -535.798884 3 1 -0.0000 iter: 13 14:41:43 -4.69 -3.26 -535.797761 3 1 -0.0000 iter: 14 14:42:44 -4.94 -3.32 -535.798063 3 1 -0.0000 iter: 15 14:43:44 -4.66 -3.27 -535.800491 3 1 +0.0000 iter: 16 14:44:45 -4.99 -3.18 -535.796875 3 1 +0.0000 iter: 17 14:45:46 -5.19 -3.46 -535.796958 3 1 +0.0000 iter: 18 14:46:48 -4.86 -3.50 -535.796587 3 1 +0.0000 iter: 19 14:47:53 -4.96 -3.62 -535.796277 2 1 +0.0000 iter: 20 14:48:54 -5.55 -3.73 -535.797264 2 1 +0.0000 iter: 21 14:49:54 -5.68 -3.49 -535.796054 2 1 +0.0000 iter: 22 14:50:54 -5.59 -3.80 -535.796105 2 1 +0.0000 iter: 23 14:51:55 -5.85 -3.77 -535.795977 2 1 +0.0000 iter: 24 14:52:55 -6.62 -3.84 -535.796040 2 1 +0.0000 iter: 25 14:53:56 -6.45 -3.79 -535.795817 2 1 +0.0000 iter: 26 14:54:57 -6.40 -3.89 -535.795782 2 1 +0.0000 iter: 27 14:55:58 -6.50 -3.94 -535.795717 2 1 +0.0000 iter: 28 14:56:58 -6.65 -3.97 -535.795714 2 1 -0.0000 iter: 29 14:57:59 -6.57 -3.97 -535.795637 2 1 +0.0000 iter: 30 14:58:59 -6.67 -4.03 -535.795641 3 1 -0.0000 Converged after 30 iterations. Dipole moment: (-56.346001, -58.625518, -0.017736) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000005) 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, -0.000003) 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, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, -0.000004) 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, 0.000010) 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, -0.000002) 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, -0.000001) 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, -0.000000) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, 0.000000) 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, -0.000002) 74 Ni ( 0.000000, 0.000000, -0.000001) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +396.169919 Potential: -559.907824 External: +0.000000 XC: -397.176637 Entropy (-ST): -0.421585 Local: +25.329693 -------------------------- Free energy: -536.006434 Extrapolated: -535.795641 Dipole-layer corrected work functions: 5.705429, 5.759239 eV Spin contamination: 0.000023 electrons Fermi level: -5.73233 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.80436 0.26951 -5.80436 0.26951 0 347 -5.79065 0.25415 -5.79065 0.25416 0 348 -5.78725 0.24998 -5.78725 0.24998 0 349 -5.67892 0.08524 -5.67892 0.08524 1 346 -5.82240 0.28610 -5.82240 0.28610 1 347 -5.79867 0.26344 -5.79868 0.26344 1 348 -5.72111 0.14803 -5.72111 0.14803 1 349 -5.69042 0.10063 -5.69042 0.10063 No gap Forces in eV/Ang: 0 O -0.00415 0.04332 -0.34860 1 O 0.00323 -0.00421 0.47847 2 O -0.45230 -0.00048 -0.68858 3 O 0.45463 0.00034 -0.68717 4 O 0.00166 0.00306 -0.00002 5 O -0.02505 0.06342 0.33154 6 O 0.01246 0.00199 -0.02237 7 O -0.01518 -0.00053 -0.04228 8 O -0.00057 0.02943 0.11153 9 O 0.00132 -0.00915 0.01522 10 O 0.01869 -0.01035 0.02814 11 O -0.01459 -0.00295 0.03129 12 O 0.01474 0.04949 0.02025 13 O 0.08183 -0.00063 -0.00770 14 O -0.00158 -0.04428 -0.34897 15 O -0.00113 0.00429 0.47295 16 O -0.46217 -0.00274 -0.69706 17 O 0.46202 -0.00390 -0.69467 18 O 0.00864 0.00049 -0.02107 19 O -0.02576 -0.07135 0.34405 20 O -0.01504 -0.01686 -0.03792 21 O 0.01332 -0.01301 -0.05692 22 O 0.00330 0.05586 0.07019 23 O -0.00138 0.00052 0.09355 24 O 0.00520 -0.00010 0.00948 25 O -0.02550 -0.02480 0.01322 26 O 0.02784 0.05443 0.08745 27 O -0.05437 -0.03935 -0.01493 28 O 0.02635 -0.06353 0.02621 29 O -0.00515 -0.00035 -0.33747 30 O 0.00260 -0.00254 0.50861 31 O -0.46119 0.00343 -0.69706 32 O 0.46326 0.00361 -0.69493 33 O 0.00393 -0.03407 -0.01725 34 O -0.01854 0.00128 0.55256 35 O -0.01634 0.01479 -0.04047 36 O 0.01155 0.01331 -0.06073 37 O -0.01378 0.00907 0.06203 38 O -0.02367 -0.02338 -0.02333 39 O -0.02246 -0.02647 0.03512 40 O -0.00675 -0.00469 0.02799 41 O 0.01256 -0.09920 0.04103 42 O -0.03597 0.00012 -0.00258 43 O 0.06424 -0.00676 0.01733 44 O -0.00036 0.00755 1.36056 45 O -0.00182 -0.00729 1.35741 46 O 0.00188 0.00099 1.36905 47 Ru 0.00135 0.01302 1.70462 48 Ru -0.00160 0.00168 -2.31585 49 Ru -0.00465 -0.08341 0.37129 50 Ru 0.01747 0.00172 -0.38288 51 Ru -0.00584 -0.00070 -0.00703 52 Ru -0.00117 -0.00742 0.02335 53 Ru 0.00116 -0.00868 -0.04429 54 Ru -0.02645 -0.03294 0.00257 55 Ru 0.00138 -0.01266 1.70473 56 Ru -0.00102 0.01702 -2.28959 57 Ru 0.00370 0.07466 0.38193 58 Ru 0.01320 0.06992 -0.36656 59 Ru -0.01318 0.00538 -0.00988 60 Ru 0.00371 0.01260 0.02285 61 Ru -0.00424 0.02286 -0.02850 62 Ru -0.00220 -0.00047 1.72336 63 Ru -0.00841 -0.01834 -2.29630 64 Ru -0.01876 0.00595 0.38632 65 Ru 0.01686 -0.07020 -0.36897 66 Ru 0.00813 0.01298 0.00267 67 Ru 0.00657 0.00710 0.01874 68 Ru -0.02965 0.01022 0.04378 69 O 0.09779 -0.06903 -0.14461 70 O -0.00850 -0.00928 0.01543 71 O 0.01560 -0.01283 0.04621 72 O 0.01258 0.01660 -0.00889 73 Ni -0.00701 0.01287 -0.01286 74 Ni 0.00348 0.00457 0.01306 75 O -0.24641 0.05964 -0.13434 76 H -0.03931 0.00745 -0.05138 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191092 -0.001560 20.173466 ( 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 0.009394 0.033008 23.353947 ( 0.0000, 0.0000, 0.0000) 9 O 3.180861 0.017064 22.708036 ( 0.0000, 0.0000, 0.0000) 10 O 1.235134 1.553374 21.408305 ( 0.0000, 0.0000, 0.0000) 11 O 5.143618 1.551528 21.415938 ( 0.0000, 0.0000, 0.0000) 12 O -0.003954 0.078145 25.796530 ( 0.0000, 0.0000, 0.0000) 13 O 4.426671 1.557685 24.660642 ( 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 3.191321 3.107907 20.174122 ( 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 0.009680 3.073399 23.352679 ( 0.0000, 0.0000, 0.0000) 23 O 3.183163 3.088896 22.704591 ( 0.0000, 0.0000, 0.0000) 24 O 1.242138 4.651986 21.412890 ( 0.0000, 0.0000, 0.0000) 25 O 5.138402 4.651152 21.416807 ( 0.0000, 0.0000, 0.0000) 26 O 0.008319 3.032972 25.796346 ( 0.0000, 0.0000, 0.0000) 27 O 4.427275 4.629627 24.570282 ( 0.0000, 0.0000, 0.0000) 28 O 1.973602 4.672802 24.632469 ( 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 3.191030 6.217462 20.173976 ( 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 0.015547 6.219285 23.315613 ( 0.0000, 0.0000, 0.0000) 38 O 3.184954 6.215267 22.684015 ( 0.0000, 0.0000, 0.0000) 39 O 1.242720 7.781820 21.414209 ( 0.0000, 0.0000, 0.0000) 40 O 5.138791 7.783043 21.417666 ( 0.0000, 0.0000, 0.0000) 41 O -0.062881 6.216832 25.685064 ( 0.0000, 0.0000, 0.0000) 42 O 4.422622 7.803324 24.568839 ( 0.0000, 0.0000, 0.0000) 43 O 1.973997 7.773070 24.663728 ( 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 -0.006202 -0.004327 21.429880 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183997 1.551406 21.455768 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206089 -0.028502 24.885526 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005947 1.552206 24.700532 ( 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 -0.007048 3.111480 21.429663 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188996 4.652698 21.442099 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213474 3.142537 24.871333 ( 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 -0.008319 6.217387 21.448902 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190565 7.784048 21.444896 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.190174 6.220467 24.686897 ( 0.0000, 0.0000, 0.0000) 69 O 3.411293 6.177557 26.578105 ( 0.0000, 0.0000, 0.0000) 70 O 3.222814 3.080129 26.565086 ( 0.0000, 0.0000, 0.0000) 71 O 3.237603 0.033283 26.578119 ( 0.0000, 0.0000, 0.0000) 72 O 1.984894 1.552002 24.670646 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.004537 7.760724 24.566883 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.003659 4.675273 24.564530 ( 0.0000, 0.0000, 1.1000) 75 O 2.278180 6.237088 27.421847 ( 0.0000, 0.0000, 0.0000) 76 H 2.719508 6.150162 28.300253 ( 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 15:01:16 -3.37 +inf -536.844967 3 1 -0.0000 iter: 2 15:02:20 -2.22 -2.05 -554.840358 4 1 -0.0000 iter: 3 15:03:23 -2.56 -1.50 -536.458636 4 1 -0.0000 iter: 4 15:04:24 -2.86 -2.22 -535.826691 3 1 -0.0000 iter: 5 15:05:26 -3.31 -2.98 -535.811832 3 1 -0.0000 iter: 6 15:06:26 -4.29 -3.05 -535.801953 3 1 -0.0000 iter: 7 15:07:27 -4.66 -3.44 -535.798081 3 1 -0.0000 iter: 8 15:08:28 -4.95 -3.63 -535.796100 3 1 -0.0000 iter: 9 15:09:29 -5.49 -3.80 -535.795807 3 1 -0.0000 iter: 10 15:10:32 -5.97 -3.87 -535.795737 2 1 -0.0000 iter: 11 15:11:34 -6.31 -3.89 -535.795687 2 1 -0.0000 iter: 12 15:12:35 -6.34 -3.88 -535.795894 3 1 -0.0000 iter: 13 15:13:35 -6.36 -3.84 -535.795764 2 1 -0.0000 iter: 14 15:14:36 -6.39 -3.90 -535.795561 2 1 +0.0000 iter: 15 15:15:37 -6.49 -4.13 -535.795450 2 1 +0.0000 Converged after 15 iterations. Dipole moment: (-56.430712, -58.486130, -0.020366) |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, 0.000004) 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, 0.000000) 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, 0.000004) 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, 0.000001) 47 Ru ( 0.000000, 0.000000, -0.000001) 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, -0.000001) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, 0.000017) 55 Ru ( 0.000000, 0.000000, -0.000001) 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, -0.000001) 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, -0.000000) 69 O ( 0.000000, 0.000000, 0.000000) 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, -0.000000) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +396.222891 Potential: -560.019381 External: +0.000000 XC: -397.112067 Entropy (-ST): -0.420175 Local: +25.323194 -------------------------- Free energy: -536.005537 Extrapolated: -535.795450 Dipole-layer corrected work functions: 5.706437, 5.768227 eV Spin contamination: 0.000032 electrons Fermi level: -5.73733 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.80967 0.26984 -5.80967 0.26984 0 347 -5.79586 0.25442 -5.79586 0.25442 0 348 -5.79285 0.25074 -5.79285 0.25074 0 349 -5.68299 0.08407 -5.68299 0.08407 1 346 -5.82798 0.28658 -5.82798 0.28658 1 347 -5.80374 0.26351 -5.80374 0.26351 1 348 -5.72615 0.14811 -5.72615 0.14811 1 349 -5.69552 0.10078 -5.69552 0.10078 No gap Forces in eV/Ang: 0 O -0.00416 0.04171 -0.35321 1 O 0.00293 -0.00456 0.47805 2 O -0.45516 -0.00044 -0.68812 3 O 0.45734 0.00035 -0.68686 4 O -0.00275 0.01030 -0.03044 5 O -0.02462 0.06299 0.32453 6 O 0.01081 0.00142 -0.02262 7 O -0.01322 -0.00039 -0.04186 8 O 0.00246 -0.00511 -0.00012 9 O -0.00409 -0.00229 -0.02609 10 O -0.00135 -0.00035 -0.00725 11 O -0.00150 0.00607 -0.00520 12 O 0.00189 -0.00683 0.01185 13 O 0.01093 -0.00632 -0.01099 14 O -0.00206 -0.04321 -0.35290 15 O -0.00139 0.00426 0.47232 16 O -0.46479 -0.00282 -0.69659 17 O 0.46470 -0.00394 -0.69422 18 O -0.00314 -0.00023 -0.01863 19 O -0.02546 -0.07315 0.32053 20 O -0.01626 -0.01821 -0.03967 21 O 0.01435 -0.01404 -0.05724 22 O 0.00191 0.02458 0.00302 23 O -0.00770 -0.00959 0.01199 24 O -0.00048 0.00289 -0.00746 25 O -0.00284 -0.00391 -0.00635 26 O 0.00709 -0.00585 -0.01473 27 O 0.01377 0.02238 -0.01303 28 O 0.00634 -0.00013 -0.00568 29 O -0.00497 0.00004 -0.34384 30 O 0.00277 -0.00303 0.50836 31 O -0.46379 0.00347 -0.69641 32 O 0.46592 0.00367 -0.69437 33 O -0.00128 -0.01013 -0.00691 34 O -0.01559 0.00136 0.55917 35 O -0.01715 0.01561 -0.04059 36 O 0.01241 0.01317 -0.05946 37 O -0.00636 0.00092 -0.00290 38 O 0.00624 0.00254 -0.03412 39 O 0.00327 -0.00210 -0.00905 40 O 0.00167 0.00205 -0.00895 41 O 0.00058 -0.02249 0.01651 42 O 0.00743 -0.02618 -0.01941 43 O 0.01681 -0.01165 -0.00181 44 O -0.00058 0.00789 1.36631 45 O -0.00175 -0.00720 1.36307 46 O 0.00234 0.00089 1.37542 47 Ru 0.00143 0.01291 1.69315 48 Ru -0.00118 0.00154 -2.31866 49 Ru -0.00486 -0.08208 0.37174 50 Ru 0.01795 0.00318 -0.38338 51 Ru -0.00814 0.01637 0.05608 52 Ru 0.00163 0.02890 0.04086 53 Ru 0.00220 0.04716 0.03381 54 Ru 0.00202 0.09595 0.00394 55 Ru 0.00149 -0.01264 1.69328 56 Ru -0.00111 0.01682 -2.29258 57 Ru 0.00271 0.07305 0.38009 58 Ru 0.01325 0.06920 -0.36722 59 Ru -0.00372 -0.01710 0.05871 60 Ru -0.00408 -0.02479 0.02958 61 Ru -0.00113 -0.03798 0.03990 62 Ru -0.00207 -0.00039 1.71089 63 Ru -0.00866 -0.01782 -2.29977 64 Ru -0.01986 0.00759 0.37652 65 Ru 0.01640 -0.07086 -0.36779 66 Ru -0.01424 -0.01761 0.01598 67 Ru 0.00092 -0.01845 0.02364 68 Ru -0.06204 -0.01432 -0.06753 69 O 0.03730 -0.00921 0.04357 70 O -0.01371 0.00064 -0.04399 71 O 0.00829 -0.01199 -0.04775 72 O 0.00144 -0.00282 -0.00673 73 Ni 0.01054 -0.00479 0.00299 74 Ni 0.01070 -0.02304 -0.00650 75 O 0.00397 0.01382 0.15065 76 H -0.07328 0.01675 -0.14912 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191040 -0.001344 20.173215 ( 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 0.009374 0.033125 23.353462 ( 0.0000, 0.0000, 0.0000) 9 O 3.180837 0.017147 22.707688 ( 0.0000, 0.0000, 0.0000) 10 O 1.235039 1.553450 21.408130 ( 0.0000, 0.0000, 0.0000) 11 O 5.143568 1.551631 21.415765 ( 0.0000, 0.0000, 0.0000) 12 O -0.004310 0.078115 25.796476 ( 0.0000, 0.0000, 0.0000) 13 O 4.426329 1.557783 24.660550 ( 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 3.191188 3.107952 20.174023 ( 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 0.009664 3.073406 23.352449 ( 0.0000, 0.0000, 0.0000) 23 O 3.183133 3.088775 22.704693 ( 0.0000, 0.0000, 0.0000) 24 O 1.242064 4.651953 21.412826 ( 0.0000, 0.0000, 0.0000) 25 O 5.138434 4.651161 21.416730 ( 0.0000, 0.0000, 0.0000) 26 O 0.007877 3.032817 25.795870 ( 0.0000, 0.0000, 0.0000) 27 O 4.427696 4.629963 24.570584 ( 0.0000, 0.0000, 0.0000) 28 O 1.973502 4.672932 24.632254 ( 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 3.190993 6.217371 20.174119 ( 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 0.015846 6.219359 23.315179 ( 0.0000, 0.0000, 0.0000) 38 O 3.185229 6.215471 22.683800 ( 0.0000, 0.0000, 0.0000) 39 O 1.242747 7.781904 21.413812 ( 0.0000, 0.0000, 0.0000) 40 O 5.138924 7.783065 21.417309 ( 0.0000, 0.0000, 0.0000) 41 O -0.062941 6.217098 25.684664 ( 0.0000, 0.0000, 0.0000) 42 O 4.422752 7.802952 24.568780 ( 0.0000, 0.0000, 0.0000) 43 O 1.973929 7.773114 24.663596 ( 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 -0.006276 -0.004216 21.430081 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183925 1.551633 21.456072 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206065 -0.028084 24.885718 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005845 1.552693 24.700506 ( 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 -0.007157 3.111381 21.430078 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188953 4.652554 21.442513 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213510 3.142337 24.871839 ( 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 -0.008360 6.217282 21.448841 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190632 7.783988 21.445056 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.189836 6.220327 24.686601 ( 0.0000, 0.0000, 0.0000) 69 O 3.410822 6.176972 26.578995 ( 0.0000, 0.0000, 0.0000) 70 O 3.222428 3.080100 26.565153 ( 0.0000, 0.0000, 0.0000) 71 O 3.237600 0.033461 26.577823 ( 0.0000, 0.0000, 0.0000) 72 O 1.984857 1.552019 24.670594 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.004450 7.760996 24.566531 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.003494 4.675165 24.564240 ( 0.0000, 0.0000, 1.1000) 75 O 2.277555 6.238697 27.422463 ( 0.0000, 0.0000, 0.0000) 76 H 2.718583 6.150602 28.299174 ( 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 15:17:54 -4.05 +inf -536.041717 3 1 +0.0000 iter: 2 15:18:58 -2.87 -2.37 -540.396275 3 1 -0.0000 iter: 3 15:19:59 -3.32 -1.78 -536.213287 4 1 +0.0000 iter: 4 15:20:59 -3.23 -2.29 -535.801973 3 1 +0.0000 iter: 5 15:22:00 -4.12 -3.46 -535.798607 3 1 +0.0000 iter: 6 15:23:02 -4.62 -3.67 -535.797456 2 1 +0.0000 iter: 7 15:24:02 -5.37 -3.71 -535.801400 3 1 +0.0000 iter: 8 15:25:04 -5.37 -3.25 -535.795957 3 1 +0.0000 iter: 9 15:26:05 -5.97 -3.92 -535.795809 2 1 +0.0000 iter: 10 15:27:06 -6.51 -4.05 -535.795660 2 1 +0.0000 Converged after 10 iterations. Dipole moment: (-56.390949, -58.564012, -0.021133) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000009) 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, 0.000004) 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, 0.000000) 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, 0.000004) 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, -0.000002) 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, -0.000001) 48 Ru ( 0.000000, 0.000000, -0.000001) 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, 0.000018) 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, -0.000001) 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, 0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000001) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 O ( 0.000000, 0.000000, 0.000000) 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, -0.000003) 74 Ni ( 0.000000, 0.000000, -0.000002) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +395.868663 Potential: -559.680171 External: +0.000000 XC: -397.116870 Entropy (-ST): -0.420878 Local: +25.343157 -------------------------- Free energy: -536.006099 Extrapolated: -535.795660 Dipole-layer corrected work functions: 5.705513, 5.769628 eV Spin contamination: 0.000032 electrons Fermi level: -5.73757 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.80983 0.26975 -5.80983 0.26975 0 347 -5.79603 0.25434 -5.79603 0.25434 0 348 -5.79316 0.25082 -5.79316 0.25082 0 349 -5.68366 0.08461 -5.68366 0.08461 1 346 -5.82812 0.28650 -5.82812 0.28649 1 347 -5.80359 0.26308 -5.80359 0.26308 1 348 -5.72606 0.14756 -5.72606 0.14756 1 349 -5.69568 0.10066 -5.69568 0.10066 No gap Forces in eV/Ang: 0 O -0.00419 0.04044 -0.34827 1 O 0.00311 -0.00454 0.47463 2 O -0.45372 -0.00047 -0.68867 3 O 0.45596 0.00031 -0.68743 4 O -0.00303 0.00867 -0.03739 5 O -0.02450 0.06508 0.30867 6 O 0.01056 0.00166 -0.02225 7 O -0.01295 -0.00048 -0.04195 8 O -0.00137 -0.01715 -0.06738 9 O -0.00292 -0.00189 -0.02754 10 O -0.01606 0.00799 -0.01985 11 O 0.00631 0.01111 -0.02048 12 O -0.01006 -0.03290 0.01023 13 O -0.03004 -0.00456 -0.00287 14 O -0.00203 -0.04219 -0.34797 15 O -0.00137 0.00425 0.47157 16 O -0.46361 -0.00283 -0.69691 17 O 0.46348 -0.00391 -0.69455 18 O -0.00810 0.00227 -0.00473 19 O -0.02601 -0.07359 0.30100 20 O -0.01706 -0.01823 -0.03849 21 O 0.01522 -0.01388 -0.05664 22 O -0.00269 -0.00968 -0.03937 23 O -0.00514 -0.00703 -0.02624 24 O 0.00230 0.00195 -0.01112 25 O 0.00817 0.01216 -0.01255 26 O -0.00704 -0.03879 -0.04791 27 O 0.03351 0.04263 -0.00486 28 O -0.00432 0.03050 -0.01777 29 O -0.00483 0.00030 -0.33895 30 O 0.00281 -0.00282 0.50835 31 O -0.46259 0.00349 -0.69682 32 O 0.46466 0.00367 -0.69473 33 O -0.00393 0.00774 0.00469 34 O -0.01285 -0.00004 0.55947 35 O -0.01767 0.01543 -0.04001 36 O 0.01281 0.01312 -0.05898 37 O 0.00466 -0.00209 -0.03790 38 O 0.01626 0.01798 -0.01136 39 O 0.01874 0.01431 -0.02577 40 O 0.00119 0.00391 -0.02379 41 O 0.00086 0.02586 0.00447 42 O 0.01911 -0.02078 -0.01616 43 O -0.00809 -0.00118 -0.00779 44 O -0.00047 0.00799 1.35737 45 O -0.00177 -0.00717 1.35398 46 O 0.00236 0.00075 1.36623 47 Ru 0.00142 0.01299 1.70711 48 Ru -0.00139 0.00124 -2.31820 49 Ru -0.00503 -0.08228 0.37337 50 Ru 0.01810 0.00395 -0.38509 51 Ru -0.00363 0.00947 0.03735 52 Ru 0.00145 0.01766 0.01684 53 Ru 0.00091 0.02179 0.01610 54 Ru 0.00809 0.07918 0.00669 55 Ru 0.00155 -0.01265 1.70696 56 Ru -0.00092 0.01729 -2.29185 57 Ru 0.00265 0.07419 0.38166 58 Ru 0.01341 0.06661 -0.36941 59 Ru -0.00148 -0.01119 0.03163 60 Ru -0.00450 -0.01985 0.00999 61 Ru -0.00363 -0.01356 0.00550 62 Ru -0.00219 -0.00043 1.72652 63 Ru -0.00877 -0.01801 -2.29902 64 Ru -0.01987 0.00684 0.37608 65 Ru 0.01681 -0.06948 -0.36926 66 Ru -0.01174 -0.01286 0.01175 67 Ru -0.00327 -0.01016 0.01354 68 Ru -0.02732 -0.01120 -0.03622 69 O -0.00578 0.01766 0.11023 70 O -0.02008 0.01065 -0.03041 71 O 0.00377 -0.00754 -0.05286 72 O -0.01496 -0.00866 0.00297 73 Ni 0.00520 -0.01319 0.01040 74 Ni 0.00423 -0.01459 -0.00138 75 O 0.07715 -0.00102 0.14824 76 H -0.05165 0.01979 -0.09586 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.189958 0.003307 20.167813 ( 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 0.008951 0.035783 23.342103 ( 0.0000, 0.0000, 0.0000) 9 O 3.180329 0.018742 22.700379 ( 0.0000, 0.0000, 0.0000) 10 O 1.232833 1.555157 21.403937 ( 0.0000, 0.0000, 0.0000) 11 O 5.142606 1.553899 21.411564 ( 0.0000, 0.0000, 0.0000) 12 O -0.012197 0.077069 25.795087 ( 0.0000, 0.0000, 0.0000) 13 O 4.418725 1.559686 24.658726 ( 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 3.188216 3.108822 20.172051 ( 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 0.009203 3.072910 23.346721 ( 0.0000, 0.0000, 0.0000) 23 O 3.182559 3.086432 22.706510 ( 0.0000, 0.0000, 0.0000) 24 O 1.240630 4.651168 21.411345 ( 0.0000, 0.0000, 0.0000) 25 O 5.139303 4.651549 21.414861 ( 0.0000, 0.0000, 0.0000) 26 O -0.002059 3.029192 25.784941 ( 0.0000, 0.0000, 0.0000) 27 O 4.436821 4.637437 24.577284 ( 0.0000, 0.0000, 0.0000) 28 O 1.971427 4.675818 24.627565 ( 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 3.190095 6.215720 20.177248 ( 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 0.022691 6.220906 23.305450 ( 0.0000, 0.0000, 0.0000) 38 O 3.191387 6.219978 22.679283 ( 0.0000, 0.0000, 0.0000) 39 O 1.243613 7.783986 21.404947 ( 0.0000, 0.0000, 0.0000) 40 O 5.141685 7.783579 21.409326 ( 0.0000, 0.0000, 0.0000) 41 O -0.064761 6.223668 25.675698 ( 0.0000, 0.0000, 0.0000) 42 O 4.425522 7.795192 24.567612 ( 0.0000, 0.0000, 0.0000) 43 O 1.972234 7.774474 24.660920 ( 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 -0.007906 -0.001848 21.434247 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.182446 1.556464 21.462606 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205492 -0.019261 24.889683 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003561 1.563106 24.699670 ( 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 -0.009562 3.109171 21.438758 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188045 4.649377 21.451290 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214332 3.138278 24.882626 ( 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 -0.009250 6.215089 21.447408 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192066 7.782833 21.448493 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.182039 6.217290 24.680469 ( 0.0000, 0.0000, 0.0000) 69 O 3.399947 6.164132 26.598654 ( 0.0000, 0.0000, 0.0000) 70 O 3.214141 3.079642 26.567052 ( 0.0000, 0.0000, 0.0000) 71 O 3.237188 0.037598 26.571518 ( 0.0000, 0.0000, 0.0000) 72 O 1.983606 1.552294 24.669636 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.002480 7.767003 24.558754 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.000193 4.673000 24.557838 ( 0.0000, 0.0000, 1.1000) 75 O 2.263987 6.273732 27.436191 ( 0.0000, 0.0000, 0.0000) 76 H 2.698884 6.160191 28.276352 ( 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 15:29:23 -1.86 +inf -536.649333 4 1 -0.0000 iter: 2 15:30:24 -2.10 -2.11 -552.799323 4 1 -0.0000 iter: 3 15:31:25 -2.26 -1.48 -536.704190 4 1 -0.0000 iter: 4 15:32:27 -3.27 -2.11 -535.890757 3 1 -0.0000 iter: 5 15:33:33 -4.00 -2.61 -535.858277 3 1 +0.0000 iter: 6 15:34:34 -3.69 -2.63 -535.873813 3 1 +0.0000 iter: 7 15:35:34 -4.37 -2.50 -535.769670 3 1 +0.0000 iter: 8 15:36:35 -4.26 -2.89 -535.754915 3 1 +0.0000 iter: 9 15:37:35 -4.75 -3.09 -535.758177 2 1 +0.0000 iter: 10 15:38:36 -4.92 -2.97 -535.754624 3 1 +0.0000 iter: 11 15:39:36 -5.02 -3.10 -535.751176 3 1 +0.0000 iter: 12 15:40:37 -4.65 -3.16 -535.749057 3 1 +0.0000 iter: 13 15:41:38 -4.66 -3.29 -535.748311 3 1 +0.0000 iter: 14 15:42:39 -4.99 -3.31 -535.751042 3 1 +0.0000 iter: 15 15:43:40 -4.83 -3.14 -535.749262 3 1 +0.0000 iter: 16 15:44:41 -4.75 -3.27 -535.747406 3 1 +0.0000 iter: 17 15:45:43 -4.96 -3.44 -535.746998 3 1 +0.0000 iter: 18 15:46:45 -5.02 -3.55 -535.746330 3 1 +0.0000 iter: 19 15:47:50 -5.54 -3.74 -535.747022 3 1 +0.0000 iter: 20 15:48:51 -5.32 -3.56 -535.746292 3 1 +0.0000 iter: 21 15:49:52 -5.56 -3.79 -535.746276 2 1 +0.0000 iter: 22 15:50:52 -5.90 -3.78 -535.746203 2 1 +0.0000 iter: 23 15:51:53 -6.47 -3.84 -535.746200 2 1 +0.0000 iter: 24 15:52:53 -6.41 -3.81 -535.746152 2 1 +0.0000 iter: 25 15:53:54 -6.15 -3.72 -535.746115 3 1 -0.0000 iter: 26 15:54:55 -6.74 -3.87 -535.746067 2 1 -0.0000 iter: 27 15:55:56 -6.88 -3.88 -535.745988 2 1 +0.0000 iter: 28 15:56:56 -6.63 -3.99 -535.746093 2 1 +0.0000 iter: 29 15:57:56 -5.99 -3.88 -535.745777 2 1 +0.0000 iter: 30 15:58:57 -6.30 -4.04 -535.745809 2 1 +0.0000 Converged after 30 iterations. Dipole moment: (-55.430858, -60.148268, -0.022069) |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, 0.000003) 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, 0.000003) 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, -0.000004) 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, -0.000001) 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, -0.000001) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, 0.000012) 55 Ru ( 0.000000, 0.000000, -0.000001) 56 Ru ( 0.000000, 0.000000, -0.000000) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000001) 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, -0.000002) 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, -0.000000) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 O ( 0.000000, 0.000000, 0.000000) 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, -0.000001) 74 Ni ( 0.000000, 0.000000, -0.000000) 75 O ( 0.000000, 0.000000, 0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +399.512097 Potential: -562.564905 External: +0.000000 XC: -397.801881 Entropy (-ST): -0.426895 Local: +25.322328 -------------------------- Free energy: -535.959256 Extrapolated: -535.745809 Dipole-layer corrected work functions: 5.706648, 5.773603 eV Spin contamination: 0.000028 electrons Fermi level: -5.74013 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.80921 0.26642 -5.80921 0.26642 0 347 -5.79795 0.25357 -5.79795 0.25357 0 348 -5.79192 0.24601 -5.79191 0.24601 0 349 -5.69177 0.09182 -5.69177 0.09182 1 346 -5.82819 0.28446 -5.82819 0.28446 1 347 -5.80470 0.26146 -5.80470 0.26146 1 348 -5.72801 0.14657 -5.72801 0.14657 1 349 -5.69779 0.10005 -5.69779 0.10005 No gap Forces in eV/Ang: 0 O -0.00487 0.04380 -0.35228 1 O 0.00512 -0.00155 0.47680 2 O -0.45302 -0.00031 -0.68945 3 O 0.45690 0.00091 -0.68815 4 O 0.02904 -0.05710 0.16213 5 O -0.02954 0.07914 0.31746 6 O 0.01830 0.00685 -0.03471 7 O -0.02244 0.00156 -0.05903 8 O 0.00057 0.07071 0.22856 9 O 0.02519 -0.03972 0.14952 10 O 0.03753 -0.01010 0.09030 11 O -0.04674 -0.01906 0.08546 12 O 0.03182 0.12877 -0.08775 13 O 0.12538 0.01914 0.01048 14 O -0.00230 -0.04405 -0.35324 15 O -0.00001 0.00291 0.48154 16 O -0.46345 -0.00237 -0.69791 17 O 0.46287 -0.00392 -0.69495 18 O 0.02955 0.00871 0.05254 19 O -0.03232 -0.07165 0.36328 20 O -0.01020 -0.01419 -0.04653 21 O 0.00872 -0.00834 -0.06938 22 O -0.00509 0.02944 0.10202 23 O 0.00935 0.07470 0.13559 24 O 0.03672 -0.02265 0.05490 25 O -0.06102 -0.02548 0.05934 26 O 0.04772 0.14448 0.23318 27 O -0.26371 -0.23481 0.01954 28 O 0.04286 -0.13279 0.02556 29 O -0.00598 -0.00132 -0.34388 30 O 0.00213 0.00019 0.51746 31 O -0.46221 0.00276 -0.69759 32 O 0.46412 0.00266 -0.69452 33 O 0.01597 -0.00705 0.00022 34 O -0.01656 -0.01116 0.53011 35 O -0.01707 0.01017 -0.04329 36 O 0.01172 0.00877 -0.06718 37 O 0.03185 0.02849 0.13581 38 O -0.10478 -0.07667 0.17099 39 O -0.02251 -0.02565 0.09093 40 O -0.07632 -0.01466 0.09135 41 O 0.05716 -0.07457 0.02261 42 O -0.17010 0.19450 0.00895 43 O 0.04866 0.09381 0.04080 44 O 0.00042 0.00666 1.35454 45 O -0.00172 -0.00564 1.35510 46 O 0.00086 -0.00147 1.36144 47 Ru 0.00113 0.01421 1.70955 48 Ru -0.00492 -0.00436 -2.33268 49 Ru -0.00897 -0.07384 0.37370 50 Ru 0.02152 0.00231 -0.36879 51 Ru 0.03924 -0.06342 -0.22567 52 Ru -0.01308 -0.08256 -0.23639 53 Ru -0.03057 -0.36348 -0.45019 54 Ru -0.00540 -0.44773 -0.06347 55 Ru 0.00146 -0.01366 1.70807 56 Ru 0.00134 0.01953 -2.30785 57 Ru -0.00168 0.08068 0.39561 58 Ru 0.01800 0.05535 -0.35911 59 Ru 0.03574 0.08089 -0.27963 60 Ru -0.00626 0.00789 -0.20140 61 Ru 0.04042 0.24142 -0.45011 62 Ru -0.00249 -0.00054 1.72898 63 Ru -0.00943 -0.01579 -2.30772 64 Ru -0.02116 -0.00552 0.42623 65 Ru 0.02130 -0.05559 -0.36705 66 Ru 0.02484 0.07737 -0.12406 67 Ru -0.01248 0.13109 -0.21214 68 Ru 0.23924 0.10757 0.30275 69 O -0.11849 -0.04757 -0.38455 70 O -0.00670 0.00157 0.34914 71 O 0.02244 -0.02159 0.42433 72 O -0.01907 0.03459 0.00955 73 Ni -0.04593 -0.07697 0.05119 74 Ni -0.05233 0.18099 0.05264 75 O -0.59968 0.17468 -1.57071 76 H 0.57437 -0.14896 1.38580 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191056 -0.000785 20.172280 ( 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 0.009406 0.033341 23.352182 ( 0.0000, 0.0000, 0.0000) 9 O 3.180727 0.017075 22.706415 ( 0.0000, 0.0000, 0.0000) 10 O 1.234721 1.553611 21.407396 ( 0.0000, 0.0000, 0.0000) 11 O 5.143436 1.551970 21.415105 ( 0.0000, 0.0000, 0.0000) 12 O -0.005137 0.078047 25.796294 ( 0.0000, 0.0000, 0.0000) 13 O 4.425504 1.557858 24.660505 ( 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 3.190900 3.108124 20.173526 ( 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 0.009554 3.073588 23.351846 ( 0.0000, 0.0000, 0.0000) 23 O 3.182857 3.088651 22.704946 ( 0.0000, 0.0000, 0.0000) 24 O 1.241883 4.651899 21.412575 ( 0.0000, 0.0000, 0.0000) 25 O 5.138556 4.651201 21.416510 ( 0.0000, 0.0000, 0.0000) 26 O 0.006720 3.032170 25.794639 ( 0.0000, 0.0000, 0.0000) 27 O 4.428609 4.631024 24.571565 ( 0.0000, 0.0000, 0.0000) 28 O 1.973025 4.673152 24.631867 ( 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 3.190926 6.217136 20.174093 ( 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 0.016310 6.219701 23.313909 ( 0.0000, 0.0000, 0.0000) 38 O 3.185752 6.216036 22.683119 ( 0.0000, 0.0000, 0.0000) 39 O 1.242839 7.782079 21.412522 ( 0.0000, 0.0000, 0.0000) 40 O 5.139104 7.783093 21.416156 ( 0.0000, 0.0000, 0.0000) 41 O -0.063352 6.217101 25.684210 ( 0.0000, 0.0000, 0.0000) 42 O 4.422972 7.801986 24.568593 ( 0.0000, 0.0000, 0.0000) 43 O 1.973420 7.773434 24.663661 ( 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 -0.006410 -0.004137 21.430661 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183810 1.552165 21.456598 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205959 -0.026760 24.886540 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005547 1.554045 24.700778 ( 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 -0.007551 3.111040 21.430933 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188866 4.652301 21.443071 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213718 3.141614 24.873239 ( 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 -0.008552 6.217103 21.448973 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190753 7.783750 21.445038 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.188168 6.220051 24.685698 ( 0.0000, 0.0000, 0.0000) 69 O 3.409270 6.175285 26.582092 ( 0.0000, 0.0000, 0.0000) 70 O 3.221221 3.080149 26.565859 ( 0.0000, 0.0000, 0.0000) 71 O 3.237518 0.033732 26.577713 ( 0.0000, 0.0000, 0.0000) 72 O 1.984674 1.552021 24.670687 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.004189 7.761335 24.566031 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.003047 4.674973 24.563779 ( 0.0000, 0.0000, 1.1000) 75 O 2.275533 6.243328 27.424326 ( 0.0000, 0.0000, 0.0000) 76 H 2.716454 6.151739 28.297583 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:01:14 -1.97 +inf -535.904290 4 1 +0.0000 iter: 2 16:02:18 -2.75 -2.60 -536.486152 4 1 -0.0000 iter: 3 16:03:20 -3.29 -2.17 -535.870882 3 1 -0.0000 iter: 4 16:04:22 -3.86 -2.64 -535.829299 3 1 -0.0000 iter: 5 16:05:22 -4.23 -2.85 -535.824771 3 1 -0.0000 iter: 6 16:06:23 -4.22 -2.85 -535.806165 3 1 -0.0000 iter: 7 16:07:24 -4.60 -3.10 -535.802877 3 1 -0.0000 iter: 8 16:08:25 -4.58 -3.20 -535.805982 3 1 -0.0000 iter: 9 16:09:27 -4.78 -3.04 -535.799692 3 1 -0.0000 iter: 10 16:10:30 -5.05 -3.23 -535.800262 3 1 -0.0000 iter: 11 16:11:33 -4.78 -3.18 -535.796959 3 1 -0.0000 iter: 12 16:12:34 -4.83 -3.38 -535.797302 3 1 -0.0000 iter: 13 16:13:34 -4.91 -3.34 -535.797060 3 1 -0.0000 iter: 14 16:14:35 -4.89 -3.35 -535.796052 3 1 +0.0000 iter: 15 16:15:36 -5.05 -3.59 -535.796309 2 1 -0.0000 iter: 16 16:16:37 -5.04 -3.50 -535.796060 3 1 -0.0000 iter: 17 16:17:38 -5.41 -3.66 -535.796440 2 1 -0.0000 iter: 18 16:18:42 -5.68 -3.51 -535.796081 2 1 +0.0000 iter: 19 16:19:45 -5.81 -3.77 -535.796110 2 1 +0.0000 iter: 20 16:20:45 -5.88 -3.68 -535.796075 2 1 +0.0000 iter: 21 16:21:46 -6.10 -3.75 -535.796138 2 1 +0.0000 iter: 22 16:22:47 -6.37 -3.68 -535.796064 2 1 +0.0000 iter: 23 16:23:47 -6.61 -3.83 -535.796052 2 1 +0.0000 iter: 24 16:24:48 -6.57 -3.75 -535.796018 2 1 +0.0000 iter: 25 16:25:49 -6.69 -3.80 -535.796016 2 1 +0.0000 iter: 26 16:26:51 -6.62 -3.76 -535.795979 2 1 -0.0000 iter: 27 16:27:52 -6.87 -3.89 -535.795941 2 1 -0.0000 iter: 28 16:28:52 -6.54 -3.82 -535.795892 2 1 -0.0000 iter: 29 16:29:53 -6.34 -3.94 -535.795825 3 1 -0.0000 iter: 30 16:30:54 -6.28 -3.92 -535.795874 3 1 -0.0000 iter: 31 16:31:55 -6.20 -3.91 -535.795725 2 1 -0.0000 iter: 32 16:32:56 -6.34 -4.01 -535.795734 3 1 +0.0000 Converged after 32 iterations. Dipole moment: (-56.253597, -58.721903, -0.021708) |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, -0.000000) 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, -0.000003) 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, 0.000000) 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, -0.000000) 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, 0.000000) 56 Ru ( 0.000000, 0.000000, -0.000000) 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, -0.000000) 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, -0.000000) 67 Ru ( 0.000000, 0.000000, -0.000000) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 O ( 0.000000, 0.000000, 0.000000) 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, 0.000001) 74 Ni ( 0.000000, 0.000000, 0.000001) 75 O ( 0.000000, 0.000000, 0.000000) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +396.146161 Potential: -559.912879 External: +0.000000 XC: -397.179051 Entropy (-ST): -0.421806 Local: +25.360938 -------------------------- Free energy: -536.006637 Extrapolated: -535.795734 Dipole-layer corrected work functions: 5.705317, 5.771177 eV Spin contamination: 0.000015 electrons Fermi level: -5.73825 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.81001 0.26924 -5.81001 0.26924 0 347 -5.79626 0.25380 -5.79626 0.25380 0 348 -5.79249 0.24914 -5.79249 0.24914 0 349 -5.68475 0.08513 -5.68475 0.08513 1 346 -5.82830 0.28609 -5.82830 0.28609 1 347 -5.80456 0.26341 -5.80456 0.26341 1 348 -5.72723 0.14839 -5.72723 0.14839 1 349 -5.69646 0.10081 -5.69646 0.10081 No gap Forces in eV/Ang: 0 O -0.00461 0.03909 -0.35004 1 O 0.00334 -0.00421 0.47567 2 O -0.45141 -0.00047 -0.68633 3 O 0.45373 0.00039 -0.68509 4 O -0.00343 0.01452 -0.06064 5 O -0.02587 0.06760 0.29896 6 O 0.01210 0.00222 -0.02260 7 O -0.01407 -0.00039 -0.04376 8 O -0.00748 -0.03685 -0.09536 9 O 0.00047 0.00452 -0.05163 10 O -0.01970 0.01407 -0.01598 11 O 0.00659 0.01968 -0.01837 12 O -0.02285 -0.04643 -0.00276 13 O -0.06045 -0.00004 -0.00526 14 O -0.00241 -0.04150 -0.34995 15 O -0.00120 0.00377 0.47576 16 O -0.46115 -0.00280 -0.69506 17 O 0.46100 -0.00393 -0.69274 18 O -0.01194 0.00136 -0.00586 19 O -0.02761 -0.07306 0.28597 20 O -0.01564 -0.01820 -0.03683 21 O 0.01401 -0.01315 -0.05593 22 O -0.00447 -0.01820 -0.05767 23 O -0.00403 -0.00962 -0.04738 24 O 0.00121 0.00593 -0.01067 25 O 0.00663 0.01169 -0.01336 26 O -0.01888 -0.05796 -0.06515 27 O 0.04225 0.05245 -0.00299 28 O -0.00660 0.06080 -0.03305 29 O -0.00507 0.00074 -0.34052 30 O 0.00274 -0.00219 0.51372 31 O -0.46020 0.00342 -0.69490 32 O 0.46228 0.00355 -0.69273 33 O -0.00454 0.01262 0.01203 34 O -0.01152 -0.00304 0.56115 35 O -0.01655 0.01503 -0.03855 36 O 0.01183 0.01239 -0.05806 37 O 0.01919 0.00705 -0.06362 38 O 0.01637 0.02676 -0.00797 39 O 0.02137 0.01847 -0.03695 40 O 0.00061 0.00884 -0.03649 41 O 0.01605 0.04102 -0.00255 42 O 0.02849 -0.02836 -0.02789 43 O -0.01927 -0.00536 -0.02083 44 O -0.00033 0.00767 1.35498 45 O -0.00179 -0.00654 1.35119 46 O 0.00237 0.00030 1.36313 47 Ru 0.00145 0.01330 1.70680 48 Ru -0.00207 0.00034 -2.31227 49 Ru -0.00511 -0.08038 0.38207 50 Ru 0.01810 0.00422 -0.38266 51 Ru -0.00030 0.00060 0.01378 52 Ru 0.00024 0.00321 -0.00622 53 Ru -0.00865 -0.02187 0.02253 54 Ru 0.01454 0.04224 0.01592 55 Ru 0.00161 -0.01295 1.70608 56 Ru -0.00058 0.01735 -2.28657 57 Ru 0.00194 0.07450 0.38732 58 Ru 0.01410 0.06410 -0.36616 59 Ru 0.00727 0.00046 0.00370 60 Ru -0.00563 -0.01514 -0.01402 61 Ru -0.00526 0.01590 -0.00947 62 Ru -0.00218 -0.00046 1.72564 63 Ru -0.00904 -0.01728 -2.29238 64 Ru -0.02025 0.00571 0.37954 65 Ru 0.01717 -0.06709 -0.36575 66 Ru -0.00657 -0.00670 -0.00448 67 Ru -0.00800 0.00102 0.00344 68 Ru 0.02235 -0.00478 0.00171 69 O 0.01730 0.05589 0.03966 70 O -0.03652 0.02628 -0.03575 71 O 0.00650 -0.01713 -0.07017 72 O -0.00379 -0.01664 0.00106 73 Ni -0.00533 -0.01962 0.01402 74 Ni -0.00990 0.00015 -0.00096 75 O 0.14602 -0.04206 0.25992 76 H -0.02210 0.01943 0.01297 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.190986 -0.000379 20.171704 ( 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 0.009337 0.033178 23.351321 ( 0.0000, 0.0000, 0.0000) 9 O 3.180698 0.017152 22.705656 ( 0.0000, 0.0000, 0.0000) 10 O 1.234494 1.553701 21.407268 ( 0.0000, 0.0000, 0.0000) 11 O 5.143556 1.552258 21.414954 ( 0.0000, 0.0000, 0.0000) 12 O -0.005565 0.077824 25.796588 ( 0.0000, 0.0000, 0.0000) 13 O 4.424985 1.557794 24.660388 ( 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 3.190697 3.108135 20.173225 ( 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 0.009530 3.073506 23.351480 ( 0.0000, 0.0000, 0.0000) 23 O 3.182708 3.088401 22.705105 ( 0.0000, 0.0000, 0.0000) 24 O 1.241772 4.651876 21.412486 ( 0.0000, 0.0000, 0.0000) 25 O 5.138594 4.651027 21.416381 ( 0.0000, 0.0000, 0.0000) 26 O 0.006295 3.031759 25.794093 ( 0.0000, 0.0000, 0.0000) 27 O 4.429209 4.631392 24.571716 ( 0.0000, 0.0000, 0.0000) 28 O 1.972788 4.673315 24.631414 ( 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 3.190852 6.216905 20.174417 ( 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 0.016689 6.219839 23.313331 ( 0.0000, 0.0000, 0.0000) 38 O 3.186016 6.216281 22.682520 ( 0.0000, 0.0000, 0.0000) 39 O 1.242787 7.782203 21.411977 ( 0.0000, 0.0000, 0.0000) 40 O 5.139279 7.783203 21.415621 ( 0.0000, 0.0000, 0.0000) 41 O -0.063063 6.216957 25.683996 ( 0.0000, 0.0000, 0.0000) 42 O 4.423380 7.801679 24.568129 ( 0.0000, 0.0000, 0.0000) 43 O 1.973150 7.773510 24.663422 ( 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 -0.006554 -0.003913 21.431109 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183671 1.552666 21.456738 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205777 -0.026802 24.886758 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005603 1.554830 24.700896 ( 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 -0.007461 3.110954 21.431722 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188716 4.651764 21.443527 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213698 3.141698 24.873696 ( 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 -0.008630 6.216826 21.448589 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190825 7.783746 21.444960 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.187875 6.219856 24.685152 ( 0.0000, 0.0000, 0.0000) 69 O 3.409173 6.174863 26.582543 ( 0.0000, 0.0000, 0.0000) 70 O 3.220425 3.080278 26.565904 ( 0.0000, 0.0000, 0.0000) 71 O 3.237656 0.033733 26.577198 ( 0.0000, 0.0000, 0.0000) 72 O 1.984547 1.551801 24.670632 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.004090 7.761381 24.566051 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.002908 4.674903 24.563573 ( 0.0000, 0.0000, 1.1000) 75 O 2.274930 6.244876 27.425576 ( 0.0000, 0.0000, 0.0000) 76 H 2.715292 6.152286 28.296791 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:35:13 -3.47 +inf -537.107137 2 1 +0.0000 iter: 2 16:36:14 -2.12 -2.01 -559.425626 4 1 -0.0000 iter: 3 16:37:15 -2.50 -1.45 -536.602527 4 1 -0.0000 iter: 4 16:38:15 -2.85 -2.18 -535.845667 3 1 +0.0000 iter: 5 16:39:16 -3.18 -2.83 -535.815814 3 1 +0.0000 iter: 6 16:40:17 -4.21 -2.97 -535.802183 2 1 +0.0000 iter: 7 16:41:19 -4.68 -3.40 -535.799740 3 1 -0.0000 iter: 8 16:42:22 -4.84 -3.51 -535.796792 3 1 -0.0000 iter: 9 16:43:25 -5.46 -3.62 -535.795784 2 1 -0.0000 iter: 10 16:44:25 -5.85 -3.87 -535.795498 2 1 -0.0000 iter: 11 16:45:26 -6.04 -3.93 -535.795596 2 1 -0.0000 iter: 12 16:46:27 -6.65 -3.84 -535.795390 2 1 -0.0000 iter: 13 16:47:28 -6.62 -4.06 -535.795497 2 1 -0.0000 Converged after 13 iterations. Dipole moment: (-56.240869, -58.747497, -0.022541) |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, -0.000000) 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, -0.000002) 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, -0.000001) 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, -0.000001) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, 0.000007) 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, -0.000002) 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, -0.000002) 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, -0.000000) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, 0.000000) 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, 0.000000) 75 O ( 0.000000, 0.000000, 0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +396.806160 Potential: -560.512167 External: +0.000000 XC: -397.217454 Entropy (-ST): -0.421499 Local: +25.338712 -------------------------- Free energy: -536.006247 Extrapolated: -535.795497 Dipole-layer corrected work functions: 5.706001, 5.774390 eV Spin contamination: 0.000017 electrons Fermi level: -5.74020 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.81194 0.26922 -5.81194 0.26922 0 347 -5.79833 0.25394 -5.79833 0.25394 0 348 -5.79400 0.24859 -5.79400 0.24859 0 349 -5.68624 0.08456 -5.68624 0.08456 1 346 -5.82995 0.28585 -5.82995 0.28585 1 347 -5.80740 0.26439 -5.80740 0.26439 1 348 -5.72979 0.14938 -5.72979 0.14938 1 349 -5.69854 0.10099 -5.69854 0.10099 No gap Forces in eV/Ang: 0 O -0.00418 0.04056 -0.35796 1 O 0.00325 -0.00382 0.47398 2 O -0.45682 -0.00038 -0.68913 3 O 0.45933 0.00050 -0.68793 4 O 0.00017 -0.00279 -0.00487 5 O -0.02518 0.06779 0.31027 6 O 0.01188 0.00286 -0.02546 7 O -0.01450 0.00011 -0.04612 8 O -0.00402 0.01225 -0.01571 9 O 0.00066 -0.01110 -0.00081 10 O -0.00372 0.00377 0.00411 11 O 0.00115 0.00481 0.00400 12 O -0.00191 0.00184 -0.01346 13 O 0.00795 -0.00025 -0.01986 14 O -0.00219 -0.04202 -0.35844 15 O -0.00127 0.00386 0.47206 16 O -0.46673 -0.00283 -0.69736 17 O 0.46657 -0.00407 -0.69492 18 O -0.00133 0.00128 0.00220 19 O -0.02659 -0.07210 0.31445 20 O -0.01563 -0.01726 -0.03976 21 O 0.01379 -0.01268 -0.05919 22 O -0.00342 -0.00873 -0.01818 23 O -0.00494 0.00716 0.00943 24 O 0.00639 -0.00545 0.00095 25 O -0.00621 -0.00182 0.00099 26 O 0.00529 0.00320 0.01217 27 O -0.02349 -0.02551 -0.01321 28 O 0.00620 -0.01100 -0.00873 29 O -0.00516 -0.00005 -0.34957 30 O 0.00263 -0.00204 0.50887 31 O -0.46569 0.00334 -0.69717 32 O 0.46774 0.00356 -0.69494 33 O -0.00089 0.00148 0.00139 34 O -0.01520 -0.00295 0.56004 35 O -0.01746 0.01406 -0.04066 36 O 0.01246 0.01207 -0.06040 37 O 0.00649 0.00601 0.02657 38 O -0.01066 -0.00002 0.01465 39 O 0.00344 0.00296 -0.00017 40 O -0.01493 0.00104 -0.00181 41 O 0.00884 -0.01182 -0.00798 42 O -0.01956 0.02673 -0.01627 43 O 0.00421 0.02004 -0.00102 44 O -0.00017 0.00792 1.38195 45 O -0.00159 -0.00712 1.37947 46 O 0.00201 0.00037 1.39051 47 Ru 0.00137 0.01321 1.68195 48 Ru -0.00217 0.00027 -2.31338 49 Ru -0.00534 -0.08039 0.37466 50 Ru 0.01842 0.00266 -0.37712 51 Ru 0.00221 -0.00307 -0.01711 52 Ru -0.00024 -0.00986 -0.02214 53 Ru 0.00288 -0.04121 -0.05020 54 Ru -0.00239 -0.04592 0.00651 55 Ru 0.00155 -0.01288 1.68178 56 Ru -0.00058 0.01748 -2.28624 57 Ru 0.00238 0.07560 0.38755 58 Ru 0.01412 0.06478 -0.36370 59 Ru -0.00304 0.00726 -0.03118 60 Ru -0.00087 -0.00298 -0.01972 61 Ru 0.00349 0.03378 -0.04786 62 Ru -0.00207 -0.00041 1.69989 63 Ru -0.00885 -0.01753 -2.29180 64 Ru -0.01979 0.00336 0.39029 65 Ru 0.01767 -0.06601 -0.36528 66 Ru -0.00111 0.00934 -0.00949 67 Ru -0.00175 0.01615 -0.01808 68 Ru 0.02471 0.01137 0.05205 69 O 0.00287 -0.00071 -0.02968 70 O -0.02439 0.00672 0.02438 71 O 0.00949 -0.01048 0.02792 72 O -0.02351 -0.00528 -0.01168 73 Ni -0.00618 -0.01962 0.00853 74 Ni -0.00610 0.02609 0.00849 75 O -0.07441 0.02954 -0.14178 76 H 0.01991 0.00450 0.10675 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.190995 -0.000397 20.171486 ( 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 0.009299 0.033067 23.351319 ( 0.0000, 0.0000, 0.0000) 9 O 3.180690 0.017020 22.705484 ( 0.0000, 0.0000, 0.0000) 10 O 1.234483 1.553694 21.407376 ( 0.0000, 0.0000, 0.0000) 11 O 5.143669 1.552316 21.415078 ( 0.0000, 0.0000, 0.0000) 12 O -0.005446 0.077743 25.796674 ( 0.0000, 0.0000, 0.0000) 13 O 4.425132 1.557702 24.660253 ( 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 3.190730 3.108115 20.173111 ( 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 0.009517 3.073485 23.351472 ( 0.0000, 0.0000, 0.0000) 23 O 3.182612 3.088433 22.705112 ( 0.0000, 0.0000, 0.0000) 24 O 1.241812 4.651892 21.412490 ( 0.0000, 0.0000, 0.0000) 25 O 5.138545 4.650931 21.416400 ( 0.0000, 0.0000, 0.0000) 26 O 0.006536 3.031746 25.794350 ( 0.0000, 0.0000, 0.0000) 27 O 4.428968 4.631141 24.571445 ( 0.0000, 0.0000, 0.0000) 28 O 1.972814 4.673209 24.631402 ( 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 3.190864 6.216877 20.174323 ( 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 0.016547 6.219881 23.313692 ( 0.0000, 0.0000, 0.0000) 38 O 3.185780 6.216243 22.682445 ( 0.0000, 0.0000, 0.0000) 39 O 1.242749 7.782151 21.412066 ( 0.0000, 0.0000, 0.0000) 40 O 5.139146 7.783225 21.415656 ( 0.0000, 0.0000, 0.0000) 41 O -0.062819 6.216431 25.684240 ( 0.0000, 0.0000, 0.0000) 42 O 4.423300 7.801957 24.567886 ( 0.0000, 0.0000, 0.0000) 43 O 1.973130 7.773597 24.663467 ( 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 -0.006554 -0.003925 21.431051 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183695 1.552596 21.456462 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205736 -0.027237 24.886681 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005639 1.554502 24.700945 ( 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 -0.007426 3.111002 21.431524 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188708 4.651716 21.443309 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213641 3.142030 24.873443 ( 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 -0.008633 6.216873 21.448543 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190793 7.783844 21.444752 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.188006 6.219954 24.685462 ( 0.0000, 0.0000, 0.0000) 69 O 3.409462 6.175188 26.581875 ( 0.0000, 0.0000, 0.0000) 70 O 3.220205 3.080375 26.565846 ( 0.0000, 0.0000, 0.0000) 71 O 3.237810 0.033472 26.577298 ( 0.0000, 0.0000, 0.0000) 72 O 1.984428 1.551668 24.670550 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.004193 7.761076 24.566353 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.003047 4.675066 24.563749 ( 0.0000, 0.0000, 1.1000) 75 O 2.275105 6.244332 27.425284 ( 0.0000, 0.0000, 0.0000) 76 H 2.715333 6.152285 28.297518 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:49:45 -2.93 +inf -542.693033 3 1 -0.0000 iter: 2 16:50:48 -1.34 -1.64 -653.196593 35 1 -0.0000 iter: 3 16:51:49 -1.81 -1.16 -539.205269 36 1 -0.0000 iter: 4 16:52:49 -2.27 -1.88 -536.263843 4 1 -0.0000 iter: 5 16:53:50 -2.35 -2.34 -536.128617 3 1 -0.0000 iter: 6 16:54:51 -3.41 -2.33 -535.838272 3 1 -0.0000 iter: 7 16:55:52 -3.88 -2.90 -535.822850 3 1 -0.0000 iter: 8 16:56:53 -3.92 -3.04 -535.808292 3 1 -0.0000 iter: 9 16:57:55 -4.42 -3.04 -535.799219 3 1 -0.0000 iter: 10 16:59:00 -4.64 -3.34 -535.798993 2 1 -0.0000 iter: 11 17:00:02 -4.86 -3.32 -535.796508 3 1 -0.0000 iter: 12 17:01:02 -5.29 -3.63 -535.796481 2 1 -0.0000 iter: 13 17:02:03 -5.40 -3.69 -535.796915 2 1 -0.0000 iter: 14 17:03:04 -5.83 -3.66 -535.796602 2 1 -0.0000 iter: 15 17:04:05 -5.79 -3.77 -535.796706 2 1 -0.0000 iter: 16 17:05:06 -5.82 -3.73 -535.796327 2 1 -0.0000 iter: 17 17:06:08 -6.08 -3.84 -535.796103 2 1 -0.0000 iter: 18 17:07:13 -6.06 -3.86 -535.795690 2 1 -0.0000 iter: 19 17:08:14 -6.59 -4.00 -535.795617 2 1 -0.0000 Converged after 19 iterations. Dipole moment: (-56.263056, -58.676857, -0.021692) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000011) 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, -0.000000) 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, -0.000000) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000001) 52 Ru ( 0.000000, 0.000000, -0.000001) 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, -0.000001) 60 Ru ( 0.000000, 0.000000, 0.000000) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, -0.000003) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, 0.000000) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, -0.000001) 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, -0.000002) 74 Ni ( 0.000000, 0.000000, -0.000001) 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: +397.464349 Potential: -561.149039 External: +0.000000 XC: -397.222348 Entropy (-ST): -0.421556 Local: +25.322200 -------------------------- Free energy: -536.006395 Extrapolated: -535.795617 Dipole-layer corrected work functions: 5.706348, 5.772160 eV Spin contamination: 0.000015 electrons Fermi level: -5.73925 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.81091 0.26913 -5.81092 0.26913 0 347 -5.79735 0.25389 -5.79735 0.25389 0 348 -5.79373 0.24944 -5.79373 0.24944 0 349 -5.68601 0.08545 -5.68601 0.08545 1 346 -5.82949 0.28624 -5.82949 0.28624 1 347 -5.80552 0.26336 -5.80553 0.26336 1 348 -5.72820 0.14832 -5.72820 0.14832 1 349 -5.69739 0.10070 -5.69739 0.10070 No gap Forces in eV/Ang: 0 O -0.00417 0.04061 -0.35382 1 O 0.00341 -0.00436 0.47169 2 O -0.45435 -0.00035 -0.68201 3 O 0.45682 0.00053 -0.68079 4 O 0.00190 -0.00384 0.00847 5 O -0.02557 0.06728 0.31740 6 O 0.01162 0.00275 -0.02419 7 O -0.01423 0.00011 -0.04452 8 O -0.00307 0.00532 0.02564 9 O 0.00030 -0.00588 0.00737 10 O 0.00022 0.00151 0.00532 11 O -0.00556 0.00161 0.00549 12 O -0.00087 0.00237 -0.02707 13 O 0.00191 0.00173 -0.01358 14 O -0.00206 -0.04199 -0.35407 15 O -0.00105 0.00421 0.46929 16 O -0.46429 -0.00284 -0.69039 17 O 0.46408 -0.00406 -0.68794 18 O -0.00032 0.00150 0.00306 19 O -0.02629 -0.07232 0.32089 20 O -0.01626 -0.01747 -0.03940 21 O 0.01443 -0.01283 -0.05817 22 O -0.00209 0.01371 0.00852 23 O -0.00304 0.00547 0.00516 24 O 0.00477 -0.00464 0.00304 25 O -0.00515 0.00269 0.00366 26 O 0.00421 0.01877 0.00711 27 O -0.02014 -0.01707 -0.01019 28 O 0.00675 -0.00044 -0.00599 29 O -0.00502 -0.00009 -0.34497 30 O 0.00274 -0.00201 0.50458 31 O -0.46323 0.00338 -0.69016 32 O 0.46527 0.00351 -0.68791 33 O -0.00051 0.00092 -0.00419 34 O -0.01514 -0.00242 0.55699 35 O -0.01830 0.01421 -0.03980 36 O 0.01346 0.01207 -0.05940 37 O 0.00183 0.00216 0.02574 38 O -0.01080 -0.00203 0.01187 39 O 0.00159 0.00180 0.00421 40 O -0.01095 -0.00356 0.00291 41 O 0.00512 0.00136 -0.02484 42 O -0.02157 0.01414 -0.01161 43 O 0.00602 0.00313 -0.00085 44 O -0.00034 0.00767 1.37231 45 O -0.00166 -0.00679 1.36973 46 O 0.00210 0.00031 1.38108 47 Ru 0.00142 0.01303 1.69022 48 Ru -0.00196 0.00013 -2.31482 49 Ru -0.00547 -0.07983 0.36967 50 Ru 0.01844 0.00235 -0.37496 51 Ru -0.00020 -0.00295 -0.00609 52 Ru -0.00083 -0.00268 -0.00619 53 Ru 0.00247 -0.00820 -0.04035 54 Ru -0.00445 -0.02571 -0.01596 55 Ru 0.00155 -0.01278 1.68998 56 Ru -0.00078 0.01703 -2.28853 57 Ru 0.00194 0.07514 0.38133 58 Ru 0.01416 0.06348 -0.36017 59 Ru 0.00017 0.00526 -0.01382 60 Ru -0.00277 -0.00728 -0.00892 61 Ru 0.00480 -0.00143 -0.03141 62 Ru -0.00214 -0.00033 1.70840 63 Ru -0.00898 -0.01692 -2.29405 64 Ru -0.02013 0.00353 0.38677 65 Ru 0.01741 -0.06433 -0.36197 66 Ru -0.00486 0.00433 -0.00149 67 Ru -0.00328 0.00974 -0.01399 68 Ru 0.01604 0.00737 0.01628 69 O -0.04073 0.00294 0.00342 70 O -0.01483 -0.00007 0.01437 71 O 0.00676 -0.00526 0.02727 72 O 0.00122 0.00129 -0.01384 73 Ni -0.00386 -0.00686 0.00099 74 Ni -0.00436 0.00643 -0.00488 75 O -0.01658 0.01778 -0.14225 76 H 0.01739 0.00291 0.07383 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191119 -0.000657 20.171486 ( 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 0.009109 0.032768 23.352294 ( 0.0000, 0.0000, 0.0000) 9 O 3.180719 0.016686 22.705647 ( 0.0000, 0.0000, 0.0000) 10 O 1.234563 1.553639 21.407647 ( 0.0000, 0.0000, 0.0000) 11 O 5.143622 1.552318 21.415358 ( 0.0000, 0.0000, 0.0000) 12 O -0.005137 0.077742 25.795930 ( 0.0000, 0.0000, 0.0000) 13 O 4.425462 1.557710 24.659894 ( 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 3.190879 3.108107 20.173107 ( 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 0.009374 3.073963 23.351662 ( 0.0000, 0.0000, 0.0000) 23 O 3.182462 3.088693 22.705085 ( 0.0000, 0.0000, 0.0000) 24 O 1.242004 4.651884 21.412553 ( 0.0000, 0.0000, 0.0000) 25 O 5.138293 4.650943 21.416545 ( 0.0000, 0.0000, 0.0000) 26 O 0.007149 3.032090 25.795024 ( 0.0000, 0.0000, 0.0000) 27 O 4.427768 4.630475 24.570750 ( 0.0000, 0.0000, 0.0000) 28 O 1.973050 4.673087 24.631403 ( 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 3.190921 6.216932 20.173864 ( 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 0.016124 6.220016 23.314917 ( 0.0000, 0.0000, 0.0000) 38 O 3.184984 6.216014 22.682828 ( 0.0000, 0.0000, 0.0000) 39 O 1.242753 7.782061 21.412409 ( 0.0000, 0.0000, 0.0000) 40 O 5.138542 7.783123 21.415850 ( 0.0000, 0.0000, 0.0000) 41 O -0.062213 6.215594 25.684195 ( 0.0000, 0.0000, 0.0000) 42 O 4.422330 7.802606 24.567330 ( 0.0000, 0.0000, 0.0000) 43 O 1.973278 7.773811 24.663617 ( 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 -0.006580 -0.004115 21.431101 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183842 1.552312 21.456142 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205664 -0.027629 24.886327 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005632 1.553641 24.700735 ( 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 -0.007353 3.111123 21.430777 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188659 4.651648 21.442560 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213583 3.142122 24.872559 ( 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 -0.008833 6.217047 21.448777 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190531 7.784016 21.444272 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.188129 6.220190 24.686252 ( 0.0000, 0.0000, 0.0000) 69 O 3.409451 6.176322 26.580546 ( 0.0000, 0.0000, 0.0000) 70 O 3.219627 3.080537 26.565748 ( 0.0000, 0.0000, 0.0000) 71 O 3.238179 0.032810 26.578020 ( 0.0000, 0.0000, 0.0000) 72 O 1.984395 1.551568 24.670175 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.004613 7.760393 24.567081 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.003539 4.675079 24.564043 ( 0.0000, 0.0000, 1.1000) 75 O 2.276243 6.242870 27.423727 ( 0.0000, 0.0000, 0.0000) 76 H 2.715654 6.152296 28.299890 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:10:30 -3.47 +inf -536.817483 3 1 -0.0000 iter: 2 17:11:31 -2.23 -2.06 -554.317972 4 1 -0.0000 iter: 3 17:12:32 -2.58 -1.51 -536.504304 4 1 -0.0000 iter: 4 17:13:33 -2.84 -2.20 -535.833156 3 1 -0.0000 iter: 5 17:14:34 -3.21 -2.93 -535.819426 3 1 -0.0000 iter: 6 17:15:35 -4.30 -2.93 -535.803075 3 1 -0.0000 iter: 7 17:16:36 -4.81 -3.39 -535.800760 3 1 -0.0000 iter: 8 17:17:37 -4.90 -3.52 -535.798041 3 1 -0.0000 iter: 9 17:18:38 -5.28 -3.52 -535.796480 3 1 -0.0000 iter: 10 17:19:40 -5.49 -3.81 -535.796179 2 1 -0.0000 iter: 11 17:20:44 -5.76 -3.76 -535.795952 2 1 -0.0000 iter: 12 17:21:47 -6.07 -3.96 -535.795927 2 1 -0.0000 iter: 13 17:22:48 -6.05 -4.04 -535.796132 2 1 -0.0000 Converged after 13 iterations. Dipole moment: (-56.281471, -58.529784, -0.020212) |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, -0.000000) 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, -0.000000) 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, 0.000000) 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, 0.000011) 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, -0.000000) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, -0.000003) 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, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000000) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 O ( 0.000000, 0.000000, -0.000001) 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, -0.000003) 74 Ni ( 0.000000, 0.000000, -0.000002) 75 O ( 0.000000, 0.000000, 0.000000) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +396.131992 Potential: -559.883867 External: +0.000000 XC: -397.150920 Entropy (-ST): -0.421157 Local: +25.317241 -------------------------- Free energy: -536.006710 Extrapolated: -535.796132 Dipole-layer corrected work functions: 5.704593, 5.765913 eV Spin contamination: 0.000024 electrons Fermi level: -5.73525 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.80731 0.26954 -5.80731 0.26955 0 347 -5.79361 0.25421 -5.79361 0.25421 0 348 -5.78923 0.24881 -5.78923 0.24881 0 349 -5.68124 0.08449 -5.68124 0.08449 1 346 -5.82490 0.28577 -5.82490 0.28577 1 347 -5.80263 0.26458 -5.80263 0.26458 1 348 -5.72493 0.14953 -5.72493 0.14953 1 349 -5.69372 0.10117 -5.69372 0.10117 No gap Forces in eV/Ang: 0 O -0.00427 0.04134 -0.34783 1 O 0.00316 -0.00437 0.47493 2 O -0.45606 -0.00036 -0.69026 3 O 0.45849 0.00052 -0.68900 4 O 0.00263 -0.00999 0.01674 5 O -0.02569 0.06575 0.32057 6 O 0.01247 0.00263 -0.02275 7 O -0.01495 0.00008 -0.04277 8 O -0.00574 0.03673 0.02952 9 O -0.00113 -0.00938 0.01901 10 O 0.00137 -0.00034 0.00416 11 O -0.01169 0.00033 0.00423 12 O 0.00222 0.00976 -0.01909 13 O 0.02205 0.00482 -0.01494 14 O -0.00221 -0.04273 -0.34869 15 O -0.00115 0.00428 0.47204 16 O -0.46606 -0.00284 -0.69871 17 O 0.46591 -0.00407 -0.69631 18 O 0.00154 0.00681 0.00639 19 O -0.02622 -0.07209 0.32934 20 O -0.01484 -0.01721 -0.03836 21 O 0.01291 -0.01271 -0.05712 22 O -0.00543 0.01023 0.00745 23 O -0.00616 0.00865 0.01797 24 O 0.00883 -0.00931 0.00126 25 O -0.00943 0.00527 0.00203 26 O 0.01097 0.03029 0.02436 27 O -0.04419 -0.03180 -0.01166 28 O 0.02503 -0.01215 -0.00158 29 O -0.00506 -0.00041 -0.33840 30 O 0.00262 -0.00220 0.50577 31 O -0.46495 0.00339 -0.69846 32 O 0.46706 0.00353 -0.69634 33 O -0.00115 0.00012 -0.01158 34 O -0.01578 -0.00199 0.55933 35 O -0.01662 0.01398 -0.03901 36 O 0.01169 0.01192 -0.05842 37 O -0.00552 0.00639 0.04491 38 O -0.01425 -0.00505 0.00926 39 O 0.00251 0.00299 0.00763 40 O -0.01725 -0.00827 0.00299 41 O -0.00242 -0.00924 -0.00215 42 O -0.05169 0.02331 -0.00841 43 O 0.02874 0.01232 0.00496 44 O -0.00026 0.00795 1.37834 45 O -0.00162 -0.00693 1.37546 46 O 0.00206 0.00027 1.38727 47 Ru 0.00139 0.01306 1.69475 48 Ru -0.00205 0.00010 -2.31088 49 Ru -0.00463 -0.08039 0.36961 50 Ru 0.01813 0.00029 -0.37523 51 Ru -0.00210 0.00584 0.00045 52 Ru -0.00324 0.00411 0.00633 53 Ru 0.00030 -0.00553 -0.01175 54 Ru -0.00362 0.00953 0.01563 55 Ru 0.00149 -0.01280 1.69466 56 Ru -0.00094 0.01749 -2.28368 57 Ru 0.00239 0.07514 0.38142 58 Ru 0.01393 0.06801 -0.36138 59 Ru -0.00204 0.00154 0.01133 60 Ru -0.00505 0.00148 0.02274 61 Ru -0.00204 0.00623 0.00211 62 Ru -0.00207 -0.00036 1.71316 63 Ru -0.00881 -0.01735 -2.28946 64 Ru -0.01942 0.00380 0.38611 65 Ru 0.01718 -0.06668 -0.36223 66 Ru -0.00064 -0.00011 0.00048 67 Ru 0.00056 -0.00383 0.00694 68 Ru -0.00774 -0.00089 -0.00895 69 O -0.06696 -0.01091 0.02682 70 O -0.02547 0.00076 -0.00851 71 O 0.01221 -0.01065 0.01029 72 O -0.01152 -0.00110 -0.01186 73 Ni 0.00349 -0.00346 -0.00422 74 Ni 0.00473 0.00354 -0.00278 75 O 0.00423 0.03197 -0.16345 76 H -0.02309 0.01215 -0.03699 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191566 -0.001758 20.171522 ( 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 0.008258 0.032901 23.355154 ( 0.0000, 0.0000, 0.0000) 9 O 3.180748 0.015312 22.706130 ( 0.0000, 0.0000, 0.0000) 10 O 1.234806 1.553609 21.408333 ( 0.0000, 0.0000, 0.0000) 11 O 5.143004 1.552423 21.416142 ( 0.0000, 0.0000, 0.0000) 12 O -0.004680 0.078122 25.792316 ( 0.0000, 0.0000, 0.0000) 13 O 4.426329 1.558263 24.658220 ( 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 3.191300 3.108258 20.173412 ( 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 0.008662 3.075495 23.351422 ( 0.0000, 0.0000, 0.0000) 23 O 3.181723 3.090083 22.704976 ( 0.0000, 0.0000, 0.0000) 24 O 1.242859 4.651734 21.412629 ( 0.0000, 0.0000, 0.0000) 25 O 5.137220 4.651262 21.416948 ( 0.0000, 0.0000, 0.0000) 26 O 0.008669 3.033437 25.797245 ( 0.0000, 0.0000, 0.0000) 27 O 4.422503 4.628020 24.568925 ( 0.0000, 0.0000, 0.0000) 28 O 1.974450 4.673111 24.631172 ( 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 3.191108 6.217467 20.171901 ( 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 0.014856 6.220797 23.319537 ( 0.0000, 0.0000, 0.0000) 38 O 3.182147 6.215352 22.684807 ( 0.0000, 0.0000, 0.0000) 39 O 1.243085 7.781912 21.412995 ( 0.0000, 0.0000, 0.0000) 40 O 5.135994 7.782676 21.415835 ( 0.0000, 0.0000, 0.0000) 41 O -0.059822 6.212977 25.683719 ( 0.0000, 0.0000, 0.0000) 42 O 4.417325 7.804990 24.565189 ( 0.0000, 0.0000, 0.0000) 43 O 1.974137 7.775305 24.664193 ( 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 -0.006678 -0.004707 21.431303 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184353 1.551296 21.455492 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205292 -0.028586 24.885641 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005326 1.551094 24.700109 ( 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 -0.007338 3.111472 21.428300 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188432 4.651772 21.440631 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213181 3.142731 24.870169 ( 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 -0.009634 6.217730 21.449680 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.189618 7.784352 21.443163 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.187537 6.221016 24.689093 ( 0.0000, 0.0000, 0.0000) 69 O 3.407504 6.179749 26.576604 ( 0.0000, 0.0000, 0.0000) 70 O 3.216106 3.081219 26.565197 ( 0.0000, 0.0000, 0.0000) 71 O 3.239769 0.030350 26.580394 ( 0.0000, 0.0000, 0.0000) 72 O 1.983736 1.551111 24.668753 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.006226 7.758202 24.569038 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.005169 4.675036 24.564704 ( 0.0000, 0.0000, 1.1000) 75 O 2.280522 6.240876 27.417451 ( 0.0000, 0.0000, 0.0000) 76 H 2.714678 6.153366 28.306752 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:25:05 -2.53 +inf -545.302598 3 1 -0.0000 iter: 2 17:26:10 -1.21 -1.58 -686.507270 38 1 -0.0000 iter: 3 17:27:12 -1.59 -1.10 -540.962002 37 1 -0.0000 iter: 4 17:28:13 -1.98 -1.77 -536.493968 4 1 -0.0000 iter: 5 17:29:14 -2.08 -2.26 -536.519062 3 1 -0.0000 iter: 6 17:30:15 -3.20 -2.15 -535.861472 2 1 -0.0000 iter: 7 17:31:15 -3.70 -2.77 -535.838261 3 1 -0.0000 iter: 8 17:32:16 -3.70 -2.90 -535.811200 3 1 -0.0000 iter: 9 17:33:17 -4.16 -2.94 -535.798144 3 1 -0.0000 iter: 10 17:34:20 -4.33 -3.18 -535.797439 2 1 -0.0000 iter: 11 17:35:25 -4.52 -3.16 -535.792837 3 1 -0.0000 iter: 12 17:36:26 -4.99 -3.41 -535.792619 2 1 -0.0000 iter: 13 17:37:27 -5.00 -3.46 -535.793555 3 1 -0.0000 iter: 14 17:38:28 -5.34 -3.44 -535.792837 2 1 -0.0000 iter: 15 17:39:28 -5.37 -3.54 -535.792463 2 1 -0.0000 iter: 16 17:40:29 -5.32 -3.59 -535.791689 2 1 -0.0000 iter: 17 17:41:30 -5.80 -3.70 -535.791872 2 1 -0.0000 iter: 18 17:42:31 -5.54 -3.64 -535.790919 2 1 -0.0000 iter: 19 17:43:31 -5.39 -3.88 -535.790470 2 1 +0.0000 iter: 20 17:44:32 -5.69 -3.99 -535.790259 2 1 +0.0000 iter: 21 17:45:32 -6.10 -4.03 -535.790809 2 1 +0.0000 Converged after 21 iterations. Dipole moment: (-56.257110, -58.092727, -0.019402) |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, -0.000000) 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, -0.000001) 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, 0.000006) 55 Ru ( 0.000000, 0.000000, -0.000001) 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, -0.000000) 61 Ru ( 0.000000, 0.000000, -0.000000) 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, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000000) 68 Ru ( 0.000000, 0.000000, -0.000001) 69 O ( 0.000000, 0.000000, 0.000000) 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, -0.000002) 74 Ni ( 0.000000, 0.000000, -0.000001) 75 O ( 0.000000, 0.000000, 0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +396.388451 Potential: -560.154558 External: +0.000000 XC: -397.125813 Entropy (-ST): -0.420446 Local: +25.311334 -------------------------- Free energy: -536.001032 Extrapolated: -535.790809 Dipole-layer corrected work functions: 5.699055, 5.757920 eV Spin contamination: 0.000015 electrons Fermi level: -5.72849 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.80147 0.27049 -5.80147 0.27049 0 347 -5.78730 0.25476 -5.78730 0.25475 0 348 -5.78106 0.24701 -5.78106 0.24701 0 349 -5.67415 0.08407 -5.67415 0.08407 1 346 -5.81730 0.28508 -5.81730 0.28508 1 347 -5.79696 0.26576 -5.79696 0.26576 1 348 -5.71932 0.15144 -5.71932 0.15144 1 349 -5.68733 0.10170 -5.68733 0.10170 No gap Forces in eV/Ang: 0 O -0.00423 0.03866 -0.34200 1 O 0.00281 -0.00506 0.46927 2 O -0.45559 -0.00028 -0.67453 3 O 0.45779 0.00056 -0.67326 4 O -0.00268 0.01276 0.00115 5 O -0.02532 0.06300 0.32366 6 O 0.01038 0.00275 -0.01620 7 O -0.01249 0.00025 -0.03476 8 O -0.00039 -0.01323 -0.05028 9 O -0.00945 0.02098 -0.01891 10 O -0.01360 -0.00424 -0.00448 11 O 0.01550 0.00051 -0.00806 12 O -0.00596 -0.04059 0.09407 13 O -0.02486 0.00298 0.00759 14 O -0.00205 -0.04173 -0.34231 15 O -0.00119 0.00457 0.46471 16 O -0.46577 -0.00307 -0.68301 17 O 0.46560 -0.00422 -0.68080 18 O -0.00195 -0.00697 -0.00146 19 O -0.02587 -0.07275 0.30616 20 O -0.01650 -0.01868 -0.03436 21 O 0.01479 -0.01450 -0.05235 22 O -0.00331 -0.02227 0.01205 23 O -0.00552 -0.03036 -0.02763 24 O -0.03626 0.00805 -0.00295 25 O 0.02535 0.01113 -0.00734 26 O -0.00287 -0.03238 -0.04613 27 O 0.08243 0.04803 0.00249 28 O -0.04942 0.01137 -0.00845 29 O -0.00488 0.00047 -0.33250 30 O 0.00262 -0.00231 0.49870 31 O -0.46470 0.00359 -0.68266 32 O 0.46691 0.00354 -0.68085 33 O -0.00560 -0.00460 0.01429 34 O -0.01618 -0.00211 0.56967 35 O -0.01673 0.01468 -0.03825 36 O 0.01226 0.01324 -0.05543 37 O -0.01262 -0.02062 -0.04931 38 O 0.02054 0.00741 -0.06105 39 O -0.02669 0.00741 0.00869 40 O 0.03646 0.00071 0.00034 41 O -0.03156 0.00940 0.04455 42 O 0.07701 -0.05313 0.00604 43 O -0.04307 -0.02402 -0.00348 44 O -0.00045 0.00879 1.38789 45 O -0.00155 -0.00756 1.38414 46 O 0.00262 0.00039 1.39684 47 Ru 0.00138 0.01264 1.71065 48 Ru -0.00178 0.00058 -2.28502 49 Ru -0.00412 -0.08072 0.36847 50 Ru 0.01780 -0.00074 -0.37202 51 Ru -0.01528 0.01794 0.04623 52 Ru -0.02005 0.02539 0.05594 53 Ru -0.02243 0.11518 0.13905 54 Ru 0.00127 0.19747 0.02551 55 Ru 0.00143 -0.01263 1.71145 56 Ru -0.00153 0.01782 -2.25616 57 Ru 0.00218 0.07393 0.38379 58 Ru 0.01366 0.06901 -0.35645 59 Ru -0.00351 0.00284 0.08404 60 Ru -0.00850 0.03183 0.07649 61 Ru -0.03002 -0.08584 0.11615 62 Ru -0.00211 -0.00009 1.73004 63 Ru -0.00904 -0.01819 -2.26325 64 Ru -0.01879 0.00523 0.37114 65 Ru 0.01663 -0.06540 -0.35404 66 Ru 0.00527 -0.01726 0.05738 67 Ru -0.00049 -0.05494 0.05611 68 Ru -0.03738 -0.01022 -0.14898 69 O 0.13014 -0.02340 0.09965 70 O -0.01728 -0.01455 -0.08795 71 O 0.01466 0.01155 -0.13039 72 O 0.02150 -0.00636 0.00230 73 Ni 0.01041 0.03792 -0.03704 74 Ni 0.01595 -0.04314 -0.01866 75 O -0.01586 0.01356 0.41065 76 H -0.15814 0.04548 -0.41009 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191199 -0.000853 20.171406 ( 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 0.008846 0.033046 23.352656 ( 0.0000, 0.0000, 0.0000) 9 O 3.180699 0.016388 22.705616 ( 0.0000, 0.0000, 0.0000) 10 O 1.234557 1.553713 21.407680 ( 0.0000, 0.0000, 0.0000) 11 O 5.143332 1.552399 21.415405 ( 0.0000, 0.0000, 0.0000) 12 O -0.005365 0.077810 25.794813 ( 0.0000, 0.0000, 0.0000) 13 O 4.425445 1.558016 24.659330 ( 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 3.190886 3.108181 20.173227 ( 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 0.009127 3.074338 23.351371 ( 0.0000, 0.0000, 0.0000) 23 O 3.182251 3.089055 22.705054 ( 0.0000, 0.0000, 0.0000) 24 O 1.242182 4.651805 21.412539 ( 0.0000, 0.0000, 0.0000) 25 O 5.138028 4.651144 21.416587 ( 0.0000, 0.0000, 0.0000) 26 O 0.007137 3.032400 25.795158 ( 0.0000, 0.0000, 0.0000) 27 O 4.426578 4.630062 24.570586 ( 0.0000, 0.0000, 0.0000) 28 O 1.973416 4.673286 24.631166 ( 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 3.190912 6.217110 20.173411 ( 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 0.016106 6.220270 23.315768 ( 0.0000, 0.0000, 0.0000) 38 O 3.184442 6.215973 22.683327 ( 0.0000, 0.0000, 0.0000) 39 O 1.242902 7.782136 21.412303 ( 0.0000, 0.0000, 0.0000) 40 O 5.137926 7.783002 21.415591 ( 0.0000, 0.0000, 0.0000) 41 O -0.061798 6.215375 25.683763 ( 0.0000, 0.0000, 0.0000) 42 O 4.420987 7.802972 24.566779 ( 0.0000, 0.0000, 0.0000) 43 O 1.973474 7.774304 24.663726 ( 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 -0.006660 -0.004206 21.431144 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183869 1.552119 21.456199 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205494 -0.027458 24.886289 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005410 1.553423 24.700531 ( 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 -0.007499 3.111192 21.430295 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188547 4.651747 21.442452 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213476 3.142136 24.872300 ( 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 -0.009019 6.217226 21.449079 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190319 7.784050 21.444172 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.187740 6.220309 24.686761 ( 0.0000, 0.0000, 0.0000) 69 O 3.408551 6.176654 26.580330 ( 0.0000, 0.0000, 0.0000) 70 O 3.218274 3.080681 26.565635 ( 0.0000, 0.0000, 0.0000) 71 O 3.238632 0.032366 26.578358 ( 0.0000, 0.0000, 0.0000) 72 O 1.984180 1.551489 24.669713 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.004988 7.760127 24.567090 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.003842 4.675085 24.563901 ( 0.0000, 0.0000, 1.1000) 75 O 2.276565 6.243910 27.422468 ( 0.0000, 0.0000, 0.0000) 76 H 2.714602 6.153020 28.300803 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:47:49 -2.13 +inf -569.055487 3 1 -0.0000 iter: 2 17:48:52 -0.74 -1.38 -852.572947 37 1 +0.0004 iter: 3 17:49:53 -1.26 -0.94 -552.048662 38 1 -0.0001 iter: 4 17:50:55 -1.59 -1.53 -537.460206 36 1 -0.0001 iter: 5 17:51:56 -1.64 -2.08 -537.552760 2 1 -0.0001 iter: 6 17:52:56 -2.46 -1.96 -535.934083 3 1 -0.0001 iter: 7 17:53:57 -2.70 -2.54 -535.921584 3 1 -0.0001 iter: 8 17:54:57 -2.87 -2.55 -535.822253 3 1 -0.0001 iter: 9 17:55:59 -3.36 -2.91 -535.809637 3 1 -0.0001 iter: 10 17:57:02 -3.53 -3.09 -535.818445 3 1 -0.0001 iter: 11 17:58:05 -3.87 -2.91 -535.805047 3 1 -0.0000 iter: 12 17:59:06 -4.08 -3.17 -535.802118 3 1 -0.0001 iter: 13 18:00:06 -4.27 -3.21 -535.799303 3 1 +0.0001 iter: 14 18:01:07 -4.54 -3.33 -535.798409 3 1 -0.0002 iter: 15 18:02:08 -4.83 -3.38 -535.798993 3 1 -0.0002 iter: 16 18:03:08 -5.31 -3.33 -535.797748 2 1 -0.0002 iter: 17 18:04:09 -5.20 -3.43 -535.799493 3 1 -0.0001 iter: 18 18:05:12 -5.64 -3.28 -535.798711 3 1 -0.0002 iter: 19 18:06:14 -5.64 -3.32 -535.796806 3 1 -0.0001 iter: 20 18:07:14 -5.83 -3.57 -535.797195 3 1 -0.0000 iter: 21 18:08:15 -5.61 -3.49 -535.796242 3 1 -0.0002 iter: 22 18:09:16 -6.06 -3.68 -535.796150 2 1 -0.0002 iter: 23 18:10:16 -5.70 -3.77 -535.795905 3 1 -0.0002 iter: 24 18:11:18 -5.81 -3.83 -535.795757 3 1 -0.0001 iter: 25 18:12:21 -6.05 -3.96 -535.795591 3 1 -0.0002 iter: 26 18:13:22 -6.19 -4.03 -535.795557 3 1 -0.0001 Converged after 26 iterations. Dipole moment: (-56.222029, -58.488001, -0.016547) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000150) 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, -0.000001) 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, 0.000003) 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, 0.000002) 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, 0.000000) 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, 0.000003) 24 O ( 0.000000, 0.000000, 0.000001) 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, 0.000005) 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, 0.000000) 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, 0.000002) 43 O ( 0.000000, 0.000000, 0.000004) 44 O ( 0.000000, 0.000000, 0.000004) 45 O ( 0.000000, 0.000000, 0.000004) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000013) 48 Ru ( 0.000000, 0.000000, 0.000036) 49 Ru ( 0.000000, 0.000000, 0.000002) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, 0.000000) 52 Ru ( 0.000000, 0.000000, 0.000014) 53 Ru ( 0.000000, 0.000000, -0.000028) 54 Ru ( 0.000000, 0.000000, 0.000040) 55 Ru ( 0.000000, 0.000000, -0.000010) 56 Ru ( 0.000000, 0.000000, -0.000005) 57 Ru ( 0.000000, 0.000000, 0.000001) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, 0.000005) 61 Ru ( 0.000000, 0.000000, -0.000026) 62 Ru ( 0.000000, 0.000000, -0.000006) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, 0.000003) 67 Ru ( 0.000000, 0.000000, 0.000005) 68 Ru ( 0.000000, 0.000000, -0.000058) 69 O ( 0.000000, 0.000000, -0.000034) 70 O ( 0.000000, 0.000000, -0.000022) 71 O ( 0.000000, 0.000000, -0.000022) 72 O ( 0.000000, 0.000000, 0.000002) 73 Ni ( 0.000000, 0.000000, -0.000024) 74 Ni ( 0.000000, 0.000000, -0.000022) 75 O ( 0.000000, 0.000000, -0.000012) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +396.299074 Potential: -560.056246 External: +0.000000 XC: -397.149912 Entropy (-ST): -0.421683 Local: +25.322369 -------------------------- Free energy: -536.006399 Extrapolated: -535.795557 Dipole-layer corrected work functions: 5.712741, 5.762944 eV Spin contamination: 0.000202 electrons Fermi level: -5.73784 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.80995 0.26960 -5.80996 0.26960 0 347 -5.79608 0.25406 -5.79608 0.25406 0 348 -5.79264 0.24984 -5.79265 0.24985 0 349 -5.68523 0.08627 -5.68524 0.08628 1 346 -5.82771 0.28594 -5.82771 0.28594 1 347 -5.80392 0.26315 -5.80392 0.26314 1 348 -5.72670 0.14817 -5.72670 0.14818 1 349 -5.69609 0.10087 -5.69609 0.10086 No gap Forces in eV/Ang: 0 O -0.00419 0.04043 -0.35039 1 O 0.00328 -0.00456 0.47171 2 O -0.45710 -0.00035 -0.67077 3 O 0.45955 0.00052 -0.66951 4 O 0.00066 0.00539 0.00950 5 O -0.02571 0.06645 0.31630 6 O 0.01168 0.00281 -0.02312 7 O -0.01417 0.00009 -0.04361 8 O -0.00160 -0.00582 -0.00515 9 O -0.00021 0.00344 0.00620 10 O -0.00707 0.00063 0.00160 11 O 0.00609 0.00096 -0.00042 12 O -0.00200 -0.00731 0.02561 13 O -0.00178 -0.00375 0.01030 14 O -0.00187 -0.04243 -0.35143 15 O -0.00107 0.00438 0.46885 16 O -0.46709 -0.00285 -0.67947 17 O 0.46686 -0.00404 -0.67708 18 O -0.00227 -0.00403 0.00515 19 O -0.02649 -0.07278 0.30946 20 O -0.01674 -0.01759 -0.03873 21 O 0.01496 -0.01307 -0.05767 22 O -0.00310 -0.00948 0.01017 23 O 0.00247 -0.00480 -0.00267 24 O -0.01274 0.00072 0.00217 25 O 0.00908 0.00248 -0.00093 26 O 0.00003 -0.01123 -0.01137 27 O 0.02318 0.01578 0.00115 28 O -0.00707 0.00803 0.00386 29 O -0.00487 0.00023 -0.34056 30 O 0.00271 -0.00212 0.50489 31 O -0.46604 0.00342 -0.67922 32 O 0.46812 0.00345 -0.67709 33 O -0.00269 -0.00035 0.01524 34 O -0.01531 -0.00238 0.55759 35 O -0.01811 0.01406 -0.04002 36 O 0.01332 0.01222 -0.05929 37 O -0.00093 -0.00832 -0.02889 38 O 0.00993 0.00242 -0.01681 39 O -0.00812 0.00478 0.00316 40 O 0.01443 0.00269 0.00002 41 O -0.00767 0.00939 0.01082 42 O 0.01939 -0.01210 0.00556 43 O -0.00301 -0.01080 0.00474 44 O -0.00043 0.00806 1.36756 45 O -0.00166 -0.00706 1.36458 46 O 0.00225 0.00033 1.37646 47 Ru 0.00137 0.01318 1.73939 48 Ru -0.00192 0.00019 -2.29922 49 Ru -0.00451 -0.08107 0.36216 50 Ru 0.01817 0.00036 -0.38647 51 Ru -0.00450 0.00695 0.00402 52 Ru -0.00436 0.00464 0.00039 53 Ru -0.00517 -0.01421 0.01005 54 Ru 0.00010 0.02310 -0.01643 55 Ru 0.00151 -0.01295 1.73948 56 Ru -0.00093 0.01764 -2.27204 57 Ru 0.00240 0.07535 0.37635 58 Ru 0.01398 0.06777 -0.36980 59 Ru 0.00083 0.00654 0.00936 60 Ru -0.00563 -0.00037 0.01365 61 Ru -0.00929 0.01770 0.00132 62 Ru -0.00222 -0.00029 1.75819 63 Ru -0.00898 -0.01761 -2.27830 64 Ru -0.01939 0.00439 0.37814 65 Ru 0.01712 -0.06624 -0.36981 66 Ru -0.00403 -0.00152 0.00219 67 Ru -0.00216 -0.00450 0.00392 68 Ru -0.01499 0.00518 -0.00866 69 O 0.00783 -0.00548 0.02857 70 O -0.00994 0.00235 -0.01958 71 O 0.00399 -0.00044 -0.03059 72 O -0.00029 -0.00225 0.00891 73 Ni 0.00357 0.00970 -0.00847 74 Ni 0.00539 -0.00706 -0.00418 75 O 0.00794 0.01167 0.05568 76 H -0.04472 0.01725 -0.11645 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191091 -0.000552 20.171514 ( 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 0.008986 0.033056 23.352248 ( 0.0000, 0.0000, 0.0000) 9 O 3.180684 0.016727 22.705494 ( 0.0000, 0.0000, 0.0000) 10 O 1.234464 1.553772 21.407507 ( 0.0000, 0.0000, 0.0000) 11 O 5.143330 1.552400 21.415205 ( 0.0000, 0.0000, 0.0000) 12 O -0.005695 0.077898 25.795372 ( 0.0000, 0.0000, 0.0000) 13 O 4.425203 1.557926 24.659741 ( 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 3.190711 3.108100 20.173279 ( 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 0.009200 3.074086 23.351520 ( 0.0000, 0.0000, 0.0000) 23 O 3.182425 3.088867 22.705095 ( 0.0000, 0.0000, 0.0000) 24 O 1.241927 4.651808 21.412550 ( 0.0000, 0.0000, 0.0000) 25 O 5.138272 4.651114 21.416486 ( 0.0000, 0.0000, 0.0000) 26 O 0.006534 3.032059 25.794434 ( 0.0000, 0.0000, 0.0000) 27 O 4.427737 4.630861 24.571230 ( 0.0000, 0.0000, 0.0000) 28 O 1.973204 4.673655 24.631281 ( 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 3.190790 6.217062 20.173983 ( 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 0.016560 6.220130 23.314361 ( 0.0000, 0.0000, 0.0000) 38 O 3.185171 6.216121 22.682880 ( 0.0000, 0.0000, 0.0000) 39 O 1.242848 7.782245 21.412061 ( 0.0000, 0.0000, 0.0000) 40 O 5.138575 7.783140 21.415453 ( 0.0000, 0.0000, 0.0000) 41 O -0.062272 6.216268 25.683770 ( 0.0000, 0.0000, 0.0000) 42 O 4.421955 7.802215 24.567245 ( 0.0000, 0.0000, 0.0000) 43 O 1.973339 7.773853 24.663782 ( 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 -0.006700 -0.004055 21.431038 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183721 1.552320 21.456328 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205515 -0.027531 24.886380 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005331 1.553762 24.700297 ( 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 -0.007575 3.111196 21.430691 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188507 4.651665 21.443005 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213514 3.142419 24.872800 ( 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 -0.008939 6.217150 21.448795 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190477 7.784065 21.444368 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.187389 6.220215 24.686564 ( 0.0000, 0.0000, 0.0000) 69 O 3.408616 6.175699 26.581235 ( 0.0000, 0.0000, 0.0000) 70 O 3.218577 3.080640 26.565696 ( 0.0000, 0.0000, 0.0000) 71 O 3.238310 0.032925 26.577691 ( 0.0000, 0.0000, 0.0000) 72 O 1.984322 1.551591 24.670072 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.004668 7.760769 24.566489 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.003474 4.675157 24.563615 ( 0.0000, 0.0000, 1.1000) 75 O 2.275323 6.245323 27.423704 ( 0.0000, 0.0000, 0.0000) 76 H 2.714077 6.153205 28.298735 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:15:38 -3.45 +inf -537.092014 3 1 -0.0002 iter: 2 18:16:39 -2.13 -2.01 -558.403019 4 1 -0.0002 iter: 3 18:17:40 -2.49 -1.46 -536.543841 4 1 -0.0000 iter: 4 18:18:41 -2.79 -2.20 -535.840838 3 1 -0.0000 iter: 5 18:19:42 -3.16 -2.87 -535.813624 3 1 -0.0000 iter: 6 18:20:43 -4.19 -3.02 -535.802742 3 1 +0.0000 iter: 7 18:21:43 -4.58 -3.40 -535.799537 3 1 +0.0000 iter: 8 18:22:44 -4.84 -3.56 -535.796946 3 1 +0.0000 iter: 9 18:23:45 -5.43 -3.80 -535.796635 2 1 +0.0001 iter: 10 18:24:46 -5.88 -3.87 -535.796447 2 1 +0.0001 iter: 11 18:25:47 -6.17 -3.93 -535.796453 2 1 +0.0001 iter: 12 18:26:51 -6.41 -3.92 -535.796613 2 1 +0.0001 iter: 13 18:27:54 -6.66 -3.83 -535.796466 2 1 +0.0001 iter: 14 18:28:55 -6.45 -3.93 -535.796306 3 1 +0.0001 iter: 15 18:29:55 -6.20 -4.11 -535.796110 3 1 +0.0001 Converged after 15 iterations. Dipole moment: (-56.189853, -58.585205, -0.019585) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000053) 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, 0.000001) 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, 0.000016) 13 O ( 0.000000, 0.000000, 0.000002) 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, -0.000000) 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, 0.000015) 27 O ( 0.000000, 0.000000, 0.000002) 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, -0.000001) 32 O ( 0.000000, 0.000000, -0.000001) 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, -0.000001) 42 O ( 0.000000, 0.000000, 0.000002) 43 O ( 0.000000, 0.000000, 0.000002) 44 O ( 0.000000, 0.000000, 0.000011) 45 O ( 0.000000, 0.000000, 0.000009) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000015) 48 Ru ( 0.000000, 0.000000, 0.000082) 49 Ru ( 0.000000, 0.000000, -0.000002) 50 Ru ( 0.000000, 0.000000, 0.000003) 51 Ru ( 0.000000, 0.000000, -0.000010) 52 Ru ( 0.000000, 0.000000, 0.000008) 53 Ru ( 0.000000, 0.000000, -0.000015) 54 Ru ( 0.000000, 0.000000, 0.000081) 55 Ru ( 0.000000, 0.000000, -0.000011) 56 Ru ( 0.000000, 0.000000, -0.000009) 57 Ru ( 0.000000, 0.000000, -0.000002) 58 Ru ( 0.000000, 0.000000, 0.000002) 59 Ru ( 0.000000, 0.000000, -0.000010) 60 Ru ( 0.000000, 0.000000, -0.000002) 61 Ru ( 0.000000, 0.000000, -0.000015) 62 Ru ( 0.000000, 0.000000, -0.000005) 63 Ru ( 0.000000, 0.000000, 0.000003) 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, -0.000001) 68 Ru ( 0.000000, 0.000000, -0.000017) 69 O ( 0.000000, 0.000000, -0.000011) 70 O ( 0.000000, 0.000000, -0.000010) 71 O ( 0.000000, 0.000000, -0.000010) 72 O ( 0.000000, 0.000000, 0.000002) 73 Ni ( 0.000000, 0.000000, -0.000030) 74 Ni ( 0.000000, 0.000000, -0.000027) 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: +396.688315 Potential: -560.402835 External: +0.000000 XC: -397.206664 Entropy (-ST): -0.421176 Local: +25.335662 -------------------------- Free energy: -536.006698 Extrapolated: -535.796110 Dipole-layer corrected work functions: 5.707615, 5.767034 eV Spin contamination: 0.000261 electrons Fermi level: -5.73732 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.80915 0.26930 -5.80914 0.26930 0 347 -5.79569 0.25421 -5.79567 0.25420 0 348 -5.79260 0.25044 -5.79260 0.25043 0 349 -5.68451 0.08601 -5.68452 0.08602 1 346 -5.82795 0.28656 -5.82795 0.28655 1 347 -5.80307 0.26278 -5.80305 0.26276 1 348 -5.72582 0.14758 -5.72582 0.14758 1 349 -5.69534 0.10054 -5.69533 0.10052 No gap Forces in eV/Ang: 0 O -0.00439 0.04040 -0.35469 1 O 0.00324 -0.00458 0.47732 2 O -0.45518 -0.00036 -0.68839 3 O 0.45767 0.00054 -0.68718 4 O -0.00098 0.00343 0.00725 5 O -0.02576 0.06731 0.31852 6 O 0.01321 0.00284 -0.02558 7 O -0.01573 0.00015 -0.04619 8 O 0.00073 -0.00504 -0.01477 9 O -0.00101 0.00390 0.00917 10 O -0.00042 0.00150 -0.00277 11 O -0.00144 0.00070 -0.00454 12 O -0.00233 -0.01083 0.01778 13 O -0.00464 -0.00170 0.00366 14 O -0.00227 -0.04236 -0.35501 15 O -0.00118 0.00436 0.47479 16 O -0.46502 -0.00282 -0.69693 17 O 0.46480 -0.00407 -0.69449 18 O -0.00294 -0.00339 0.00322 19 O -0.02671 -0.07247 0.31230 20 O -0.01451 -0.01783 -0.04026 21 O 0.01268 -0.01335 -0.05949 22 O -0.00089 -0.01284 -0.00745 23 O 0.00192 -0.00275 -0.00164 24 O -0.00574 0.00116 -0.00302 25 O 0.00222 0.00303 -0.00521 26 O -0.00215 -0.00819 -0.01083 27 O 0.01883 0.00850 -0.00413 28 O -0.00596 0.00586 -0.00828 29 O -0.00512 0.00048 -0.34601 30 O 0.00260 -0.00202 0.50946 31 O -0.46393 0.00339 -0.69670 32 O 0.46605 0.00347 -0.69450 33 O -0.00262 0.00150 0.01311 34 O -0.01462 -0.00233 0.55741 35 O -0.01592 0.01439 -0.04143 36 O 0.01117 0.01254 -0.06098 37 O 0.00765 -0.00817 -0.04050 38 O 0.00675 0.00236 -0.00681 39 O -0.00101 0.00434 -0.00181 40 O 0.00648 0.00227 -0.00298 41 O -0.00531 0.01832 0.01610 42 O 0.01407 -0.00484 -0.00478 43 O -0.00550 -0.00355 -0.00484 44 O -0.00028 0.00746 1.35946 45 O -0.00156 -0.00653 1.35653 46 O 0.00218 0.00031 1.36831 47 Ru 0.00143 0.01307 1.69240 48 Ru -0.00215 0.00019 -2.32864 49 Ru -0.00506 -0.07897 0.36586 50 Ru 0.01851 0.00184 -0.38100 51 Ru -0.00094 0.00272 -0.00081 52 Ru -0.00330 0.00268 -0.00765 53 Ru -0.00246 0.00391 -0.00720 54 Ru 0.00195 0.02003 -0.01232 55 Ru 0.00156 -0.01285 1.69225 56 Ru -0.00060 0.01703 -2.30232 57 Ru 0.00201 0.07407 0.37974 58 Ru 0.01434 0.06623 -0.36616 59 Ru 0.00122 0.00336 -0.00200 60 Ru -0.00161 0.00541 -0.00735 61 Ru -0.00201 -0.00782 -0.01251 62 Ru -0.00213 -0.00027 1.71039 63 Ru -0.00898 -0.01699 -2.30822 64 Ru -0.01990 0.00394 0.38206 65 Ru 0.01752 -0.06633 -0.36694 66 Ru -0.00282 -0.00086 -0.00668 67 Ru -0.00248 -0.00747 -0.00685 68 Ru 0.02055 0.00551 -0.01129 69 O 0.03653 0.00165 0.01403 70 O -0.00987 0.00214 -0.01324 71 O 0.00145 0.00128 -0.02063 72 O -0.00226 -0.00047 0.00461 73 Ni -0.00340 -0.00245 -0.00325 74 Ni -0.00381 -0.00149 -0.00439 75 O -0.02045 0.00821 0.04564 76 H -0.01114 0.01069 -0.01016 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.190930 -0.000096 20.171756 ( 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 0.009207 0.033077 23.351605 ( 0.0000, 0.0000, 0.0000) 9 O 3.180664 0.017199 22.705588 ( 0.0000, 0.0000, 0.0000) 10 O 1.234447 1.553835 21.407276 ( 0.0000, 0.0000, 0.0000) 11 O 5.143362 1.552393 21.414900 ( 0.0000, 0.0000, 0.0000) 12 O -0.006040 0.077704 25.796380 ( 0.0000, 0.0000, 0.0000) 13 O 4.425076 1.557712 24.660261 ( 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 3.190475 3.107948 20.173280 ( 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 0.009331 3.073532 23.351671 ( 0.0000, 0.0000, 0.0000) 23 O 3.182714 3.088488 22.705323 ( 0.0000, 0.0000, 0.0000) 24 O 1.241534 4.651839 21.412485 ( 0.0000, 0.0000, 0.0000) 25 O 5.138577 4.651023 21.416249 ( 0.0000, 0.0000, 0.0000) 26 O 0.005848 3.031722 25.793405 ( 0.0000, 0.0000, 0.0000) 27 O 4.429627 4.631916 24.571919 ( 0.0000, 0.0000, 0.0000) 28 O 1.972835 4.673944 24.631272 ( 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 3.190620 6.216906 20.174901 ( 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 0.017302 6.219761 23.311961 ( 0.0000, 0.0000, 0.0000) 38 O 3.186197 6.216322 22.681897 ( 0.0000, 0.0000, 0.0000) 39 O 1.242706 7.782375 21.411801 ( 0.0000, 0.0000, 0.0000) 40 O 5.139485 7.783353 21.415324 ( 0.0000, 0.0000, 0.0000) 41 O -0.063319 6.217483 25.684051 ( 0.0000, 0.0000, 0.0000) 42 O 4.423602 7.801235 24.567875 ( 0.0000, 0.0000, 0.0000) 43 O 1.973066 7.773231 24.663678 ( 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 -0.006766 -0.003778 21.430836 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183467 1.552681 21.456316 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205551 -0.027355 24.886504 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005301 1.554536 24.699951 ( 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 -0.007677 3.111155 21.431318 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188454 4.651644 21.443689 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213653 3.142490 24.873586 ( 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 -0.008757 6.216985 21.448201 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190708 7.783955 21.444469 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.187626 6.219973 24.685826 ( 0.0000, 0.0000, 0.0000) 69 O 3.409139 6.174325 26.582399 ( 0.0000, 0.0000, 0.0000) 70 O 3.219042 3.080545 26.565540 ( 0.0000, 0.0000, 0.0000) 71 O 3.237901 0.033716 26.576555 ( 0.0000, 0.0000, 0.0000) 72 O 1.984469 1.551737 24.670506 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.004219 7.761507 24.565533 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.003035 4.675371 24.563083 ( 0.0000, 0.0000, 1.1000) 75 O 2.273450 6.246991 27.425508 ( 0.0000, 0.0000, 0.0000) 76 H 2.713695 6.153424 28.296505 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:32:12 -3.84 +inf -535.837372 3 1 +0.0002 iter: 2 18:33:13 -3.58 -2.77 -536.614543 3 1 +0.0001 iter: 3 18:34:14 -3.76 -2.11 -535.798051 3 1 +0.0002 iter: 4 18:35:16 -4.34 -3.27 -535.794951 2 1 +0.0002 iter: 5 18:36:16 -4.99 -3.68 -535.795076 3 1 +0.0003 iter: 6 18:37:16 -5.39 -3.77 -535.795126 2 1 +0.0003 iter: 7 18:38:17 -5.38 -3.88 -535.797027 3 1 +0.0002 iter: 8 18:39:18 -5.94 -3.45 -535.795232 2 1 +0.0001 iter: 9 18:40:20 -6.48 -4.01 -535.795118 2 1 +0.0000 Converged after 9 iterations. Dipole moment: (-56.147018, -58.732426, -0.023252) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000029) 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, -0.000001) 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, -0.000003) 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, 0.000024) 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, -0.000003) 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, 0.000024) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000002) 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, -0.000000) 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, -0.000004) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, 0.000008) 45 O ( 0.000000, 0.000000, 0.000007) 46 O ( 0.000000, 0.000000, -0.000004) 47 Ru ( 0.000000, 0.000000, -0.000017) 48 Ru ( 0.000000, 0.000000, 0.000064) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, 0.000005) 51 Ru ( 0.000000, 0.000000, -0.000017) 52 Ru ( 0.000000, 0.000000, 0.000009) 53 Ru ( 0.000000, 0.000000, -0.000012) 54 Ru ( 0.000000, 0.000000, 0.000118) 55 Ru ( 0.000000, 0.000000, -0.000014) 56 Ru ( 0.000000, 0.000000, -0.000022) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, 0.000002) 59 Ru ( 0.000000, 0.000000, -0.000018) 60 Ru ( 0.000000, 0.000000, -0.000004) 61 Ru ( 0.000000, 0.000000, -0.000011) 62 Ru ( 0.000000, 0.000000, -0.000010) 63 Ru ( 0.000000, 0.000000, -0.000011) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, 0.000002) 66 Ru ( 0.000000, 0.000000, 0.000009) 67 Ru ( 0.000000, 0.000000, -0.000004) 68 Ru ( 0.000000, 0.000000, -0.000010) 69 O ( 0.000000, 0.000000, -0.000007) 70 O ( 0.000000, 0.000000, -0.000008) 71 O ( 0.000000, 0.000000, -0.000009) 72 O ( 0.000000, 0.000000, 0.000002) 73 Ni ( 0.000000, 0.000000, -0.000033) 74 Ni ( 0.000000, 0.000000, -0.000029) 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: +396.182968 Potential: -559.921224 External: +0.000000 XC: -397.183188 Entropy (-ST): -0.422028 Local: +25.337339 -------------------------- Free energy: -536.006132 Extrapolated: -535.795118 Dipole-layer corrected work functions: 5.705808, 5.776353 eV Spin contamination: 0.000322 electrons Fermi level: -5.74108 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.81262 0.26901 -5.81262 0.26901 0 347 -5.79939 0.25416 -5.79939 0.25415 0 348 -5.79628 0.25034 -5.79628 0.25033 0 349 -5.68845 0.08625 -5.68846 0.08626 1 346 -5.83180 0.28663 -5.83179 0.28662 1 347 -5.80637 0.26227 -5.80637 0.26227 1 348 -5.72925 0.14705 -5.72926 0.14706 1 349 -5.69906 0.10049 -5.69906 0.10048 No gap Forces in eV/Ang: 0 O -0.00447 0.04161 -0.34633 1 O 0.00334 -0.00470 0.47844 2 O -0.45285 -0.00035 -0.68514 3 O 0.45543 0.00054 -0.68391 4 O -0.00181 0.01240 0.01128 5 O -0.02548 0.06951 0.31768 6 O 0.01444 0.00306 -0.02235 7 O -0.01730 0.00016 -0.04325 8 O 0.00375 -0.02376 -0.01229 9 O 0.00147 0.00839 0.02472 10 O 0.00376 0.00341 0.00031 11 O 0.00518 -0.00086 -0.00309 12 O -0.00347 -0.01980 0.03535 13 O -0.00881 -0.00715 0.01605 14 O -0.00222 -0.04306 -0.34604 15 O -0.00117 0.00430 0.47580 16 O -0.46271 -0.00291 -0.69367 17 O 0.46247 -0.00410 -0.69119 18 O -0.00491 -0.01759 0.00455 19 O -0.02667 -0.07273 0.30633 20 O -0.01390 -0.01803 -0.03675 21 O 0.01217 -0.01343 -0.05615 22 O 0.00282 -0.03122 -0.00665 23 O 0.00766 -0.00648 0.00159 24 O -0.00725 0.00497 -0.00303 25 O 0.00179 -0.00049 -0.00633 26 O -0.00537 -0.02576 -0.00536 27 O 0.04215 0.03420 0.00233 28 O -0.01776 0.01209 -0.01010 29 O -0.00517 0.00058 -0.33688 30 O 0.00260 -0.00175 0.51542 31 O -0.46172 0.00346 -0.69347 32 O 0.46377 0.00351 -0.69119 33 O -0.00282 0.00427 0.03879 34 O -0.01345 -0.00216 0.55452 35 O -0.01582 0.01454 -0.03749 36 O 0.01099 0.01271 -0.05728 37 O 0.02337 -0.02157 -0.08169 38 O 0.00907 0.00070 -0.01024 39 O 0.00272 0.00294 -0.00327 40 O 0.00870 0.00896 -0.00094 41 O 0.00014 0.03877 0.04778 42 O 0.04426 -0.02340 -0.00094 43 O -0.02349 -0.00867 -0.00735 44 O -0.00027 0.00737 1.34653 45 O -0.00161 -0.00662 1.34382 46 O 0.00211 0.00040 1.35516 47 Ru 0.00139 0.01329 1.71473 48 Ru -0.00220 0.00017 -2.32176 49 Ru -0.00576 -0.07766 0.36529 50 Ru 0.01913 0.00381 -0.38083 51 Ru 0.00450 -0.00688 -0.00002 52 Ru -0.00021 -0.00570 -0.00212 53 Ru 0.00202 -0.00051 -0.03443 54 Ru 0.00154 -0.01094 -0.00067 55 Ru 0.00157 -0.01307 1.71450 56 Ru -0.00033 0.01753 -2.29517 57 Ru 0.00161 0.07330 0.38055 58 Ru 0.01452 0.06394 -0.36672 59 Ru 0.00331 0.00268 -0.01769 60 Ru 0.00142 0.00444 -0.02383 61 Ru -0.00094 -0.01237 -0.04416 62 Ru -0.00226 -0.00022 1.73390 63 Ru -0.00889 -0.01741 -2.30029 64 Ru -0.02070 0.00341 0.37898 65 Ru 0.01799 -0.06632 -0.36831 66 Ru -0.00548 0.00190 0.00135 67 Ru -0.00594 -0.00038 -0.00269 68 Ru 0.03562 0.01099 0.02770 69 O 0.10728 0.00916 -0.03940 70 O -0.00216 0.00671 0.00241 71 O -0.00353 0.00140 -0.00547 72 O 0.00668 0.00501 0.01654 73 Ni -0.00725 -0.01240 0.01848 74 Ni -0.00700 0.00269 0.00685 75 O -0.08046 0.00607 0.05160 76 H 0.02771 0.00289 0.10211 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O 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 O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.188881 0.005442 20.174442 ( 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 0.011775 0.033930 23.342991 ( 0.0000, 0.0000, 0.0000) 9 O 3.180360 0.023037 22.705935 ( 0.0000, 0.0000, 0.0000) 10 O 1.234104 1.554687 21.404168 ( 0.0000, 0.0000, 0.0000) 11 O 5.143377 1.552393 21.410893 ( 0.0000, 0.0000, 0.0000) 12 O -0.010879 0.075720 25.807806 ( 0.0000, 0.0000, 0.0000) 13 O 4.423085 1.555504 24.666079 ( 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 3.187458 3.106458 20.173366 ( 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 0.010748 3.067100 23.352842 ( 0.0000, 0.0000, 0.0000) 23 O 3.186159 3.083973 22.707989 ( 0.0000, 0.0000, 0.0000) 24 O 1.236721 4.652079 21.411636 ( 0.0000, 0.0000, 0.0000) 25 O 5.142257 4.650053 21.413286 ( 0.0000, 0.0000, 0.0000) 26 O -0.003302 3.027796 25.779959 ( 0.0000, 0.0000, 0.0000) 27 O 4.452409 4.644562 24.580700 ( 0.0000, 0.0000, 0.0000) 28 O 1.968421 4.677581 24.630855 ( 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 3.188466 6.214954 20.185729 ( 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 0.026753 6.215764 23.282906 ( 0.0000, 0.0000, 0.0000) 38 O 3.198977 6.219013 22.670114 ( 0.0000, 0.0000, 0.0000) 39 O 1.241009 7.784137 21.408136 ( 0.0000, 0.0000, 0.0000) 40 O 5.150605 7.785861 21.413236 ( 0.0000, 0.0000, 0.0000) 41 O -0.076142 6.232614 25.685900 ( 0.0000, 0.0000, 0.0000) 42 O 4.442895 7.789301 24.575311 ( 0.0000, 0.0000, 0.0000) 43 O 1.969933 7.766062 24.662348 ( 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 -0.007780 -0.000194 21.428304 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.180242 1.557285 21.456254 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205757 -0.024771 24.888441 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004654 1.564651 24.694993 ( 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 -0.009218 3.110654 21.439063 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187711 4.651352 21.452397 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.215465 3.143367 24.883942 ( 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 -0.006564 6.215016 21.440584 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193596 7.782602 21.445595 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.190105 6.216884 24.676628 ( 0.0000, 0.0000, 0.0000) 69 O 3.413998 6.156706 26.597735 ( 0.0000, 0.0000, 0.0000) 70 O 3.223823 3.079317 26.563715 ( 0.0000, 0.0000, 0.0000) 71 O 3.232937 0.043729 26.562223 ( 0.0000, 0.0000, 0.0000) 72 O 1.985876 1.553495 24.675358 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.001149 7.771023 24.552756 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.002287 4.678090 24.555875 ( 0.0000, 0.0000, 1.1000) 75 O 2.249645 6.269945 27.448013 ( 0.0000, 0.0000, 0.0000) 76 H 2.707577 6.156861 28.268269 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:42:37 -1.72 +inf -537.142172 3 1 +0.0000 iter: 2 18:43:38 -1.97 -2.02 -557.814375 4 1 -0.0001 iter: 3 18:44:39 -2.23 -1.44 -536.118405 4 1 +0.0000 iter: 4 18:45:40 -3.14 -2.30 -535.877709 3 1 +0.0000 iter: 5 18:46:41 -3.52 -2.50 -535.759151 3 1 +0.0000 iter: 6 18:47:42 -3.48 -2.70 -535.784610 3 1 +0.0000 iter: 7 18:48:43 -4.29 -2.54 -535.707975 3 1 +0.0001 iter: 8 18:49:46 -4.45 -2.91 -535.706732 3 1 +0.0001 iter: 9 18:50:47 -4.50 -2.85 -535.704485 2 1 +0.0001 iter: 10 18:51:48 -4.31 -2.85 -535.710832 2 1 +0.0001 iter: 11 18:52:49 -4.44 -2.83 -535.690703 3 1 +0.0001 iter: 12 18:53:50 -4.51 -3.06 -535.687755 3 1 +0.0001 iter: 13 18:54:51 -4.52 -3.18 -535.686376 3 1 +0.0001 iter: 14 18:55:52 -4.51 -3.22 -535.684217 3 1 +0.0001 iter: 15 18:56:52 -4.25 -3.38 -535.682628 3 1 +0.0000 iter: 16 18:57:53 -4.96 -3.57 -535.683700 3 1 +0.0000 iter: 17 18:58:54 -4.96 -3.45 -535.683725 3 1 +0.0000 iter: 18 18:59:54 -5.67 -3.38 -535.682339 3 1 +0.0000 iter: 19 19:00:55 -5.83 -3.72 -535.682340 3 1 -0.0000 iter: 20 19:01:57 -6.22 -3.76 -535.682279 2 1 -0.0000 iter: 21 19:03:01 -6.61 -3.80 -535.682271 2 1 -0.0000 iter: 22 19:04:02 -6.25 -3.73 -535.682489 3 1 -0.0000 iter: 23 19:05:03 -6.69 -3.78 -535.682363 2 1 +0.0000 iter: 24 19:06:03 -6.56 -3.83 -535.682279 2 1 +0.0000 iter: 25 19:07:04 -6.77 -3.91 -535.682431 2 1 +0.0001 iter: 26 19:08:05 -6.24 -3.88 -535.682238 2 1 +0.0001 iter: 27 19:09:06 -6.98 -3.98 -535.682262 2 1 +0.0001 iter: 28 19:10:06 -6.86 -4.07 -535.682334 2 1 +0.0001 Converged after 28 iterations. Dipole moment: (-55.473957, -60.619177, -0.048037) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000088) 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, -0.000000) 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, -0.000001) 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, 0.000013) 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, -0.000001) 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, 0.000012) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 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, -0.000001) 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, -0.000017) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, 0.000007) 45 O ( 0.000000, 0.000000, 0.000006) 46 O ( 0.000000, 0.000000, 0.000002) 47 Ru ( 0.000000, 0.000000, -0.000008) 48 Ru ( 0.000000, 0.000000, 0.000039) 49 Ru ( 0.000000, 0.000000, -0.000004) 50 Ru ( 0.000000, 0.000000, 0.000003) 51 Ru ( 0.000000, 0.000000, -0.000005) 52 Ru ( 0.000000, 0.000000, 0.000010) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, 0.000054) 55 Ru ( 0.000000, 0.000000, -0.000006) 56 Ru ( 0.000000, 0.000000, 0.000008) 57 Ru ( 0.000000, 0.000000, -0.000004) 58 Ru ( 0.000000, 0.000000, 0.000002) 59 Ru ( 0.000000, 0.000000, -0.000009) 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, 0.000011) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, 0.000004) 67 Ru ( 0.000000, 0.000000, -0.000004) 68 Ru ( 0.000000, 0.000000, -0.000001) 69 O ( 0.000000, 0.000000, -0.000001) 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, -0.000014) 74 Ni ( 0.000000, 0.000000, -0.000011) 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: +398.786604 Potential: -562.117014 External: +0.000000 XC: -397.477262 Entropy (-ST): -0.425347 Local: +25.338012 -------------------------- Free energy: -535.895008 Extrapolated: -535.682334 Dipole-layer corrected work functions: 5.704617, 5.850357 eV Spin contamination: 0.000128 electrons Fermi level: -5.77749 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.84663 0.26648 -5.84662 0.26647 0 347 -5.83496 0.25314 -5.83495 0.25313 0 348 -5.82725 0.24338 -5.82724 0.24337 0 349 -5.72118 0.08163 -5.72118 0.08163 1 346 -5.86771 0.28623 -5.86770 0.28622 1 347 -5.84444 0.26411 -5.84443 0.26410 1 348 -5.76619 0.14792 -5.76619 0.14792 1 349 -5.73519 0.10009 -5.73518 0.10008 No gap Forces in eV/Ang: 0 O -0.00479 0.05211 -0.34925 1 O 0.00497 -0.00391 0.47602 2 O -0.45193 -0.00059 -0.68786 3 O 0.45608 0.00056 -0.68649 4 O 0.02272 -0.07202 -0.02279 5 O -0.02807 0.08589 0.27392 6 O 0.01499 0.00292 -0.02697 7 O -0.02038 -0.00199 -0.05266 8 O -0.00484 0.10153 0.13020 9 O 0.03065 -0.08897 0.03742 10 O -0.00667 0.02446 0.05079 11 O -0.05726 0.00939 0.05568 12 O 0.00636 0.22327 -0.35157 13 O -0.00200 0.07437 -0.07244 14 O -0.00233 -0.04677 -0.34733 15 O -0.00052 0.00392 0.48303 16 O -0.46100 -0.00216 -0.69585 17 O 0.46088 -0.00345 -0.69247 18 O 0.01991 0.05240 -0.00135 19 O -0.02967 -0.07058 0.34790 20 O -0.01445 -0.01249 -0.03155 21 O 0.01196 -0.00660 -0.05505 22 O 0.00915 0.14628 -0.10594 23 O -0.01222 0.10382 0.08069 24 O 0.16078 -0.05523 0.00486 25 O -0.12128 -0.00367 0.03888 26 O 0.04830 0.13319 0.26035 27 O -0.40146 -0.24551 0.00694 28 O 0.14476 -0.08060 -0.02192 29 O -0.00636 -0.00107 -0.33948 30 O 0.00260 -0.00085 0.52373 31 O -0.46003 0.00285 -0.69599 32 O 0.46210 0.00308 -0.69215 33 O 0.06791 0.02690 -0.16365 34 O -0.01043 0.00140 0.48429 35 O -0.02378 0.01194 -0.02157 36 O 0.01687 0.00964 -0.04919 37 O 0.01904 0.08575 0.46407 38 O -0.10709 -0.03206 0.30292 39 O 0.08891 -0.00567 -0.00423 40 O -0.22983 -0.04000 0.00094 41 O 0.14868 -0.06300 -0.22376 42 O -0.40951 0.20165 -0.02722 43 O 0.12133 0.14441 -0.00923 44 O -0.00037 0.00563 1.35958 45 O -0.00294 -0.00640 1.36093 46 O -0.00026 0.00048 1.36732 47 Ru 0.00125 0.01598 1.71077 48 Ru -0.00400 -0.00141 -2.30579 49 Ru -0.00949 -0.06916 0.40183 50 Ru 0.02356 0.01210 -0.37518 51 Ru 0.08378 -0.07085 -0.07768 52 Ru 0.05749 -0.08542 -0.01821 53 Ru 0.07618 -0.32018 -0.71262 54 Ru 0.02240 -0.68751 0.20298 55 Ru 0.00150 -0.01515 1.70743 56 Ru 0.00276 0.01856 -2.28211 57 Ru -0.00030 0.07681 0.40133 58 Ru 0.01772 0.04219 -0.37302 59 Ru 0.02495 -0.02758 -0.22092 60 Ru 0.01835 -0.13066 -0.23292 61 Ru 0.12286 0.14172 -0.62206 62 Ru -0.00264 -0.00068 1.72624 63 Ru -0.00821 -0.01646 -2.27834 64 Ru -0.02584 -0.00638 0.45561 65 Ru 0.02286 -0.06100 -0.38775 66 Ru -0.02808 0.05954 -0.19701 67 Ru 0.00416 0.20868 -0.07056 68 Ru 0.27240 0.06018 0.47721 69 O -0.67600 0.09878 -0.14941 70 O -0.01669 0.02471 0.49125 71 O 0.02567 -0.04210 0.67020 72 O -0.03825 0.03906 -0.04134 73 Ni -0.03792 -0.18904 0.22332 74 Ni -0.03859 0.15594 0.13159 75 O -0.16593 0.14086 -2.06814 76 H 0.70227 -0.18261 1.72754 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.190808 0.000555 20.171775 ( 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 0.009254 0.032516 23.351561 ( 0.0000, 0.0000, 0.0000) 9 O 3.180780 0.017444 22.705946 ( 0.0000, 0.0000, 0.0000) 10 O 1.234639 1.553917 21.407646 ( 0.0000, 0.0000, 0.0000) 11 O 5.143865 1.552488 21.415168 ( 0.0000, 0.0000, 0.0000) 12 O -0.006216 0.076923 25.797368 ( 0.0000, 0.0000, 0.0000) 13 O 4.425027 1.557523 24.660449 ( 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 3.190345 3.107520 20.173062 ( 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 0.009546 3.072867 23.352296 ( 0.0000, 0.0000, 0.0000) 23 O 3.183072 3.087837 22.705915 ( 0.0000, 0.0000, 0.0000) 24 O 1.241135 4.652102 21.412479 ( 0.0000, 0.0000, 0.0000) 25 O 5.138635 4.650639 21.416164 ( 0.0000, 0.0000, 0.0000) 26 O 0.005758 3.031586 25.793116 ( 0.0000, 0.0000, 0.0000) 27 O 4.431398 4.632791 24.572208 ( 0.0000, 0.0000, 0.0000) 28 O 1.972446 4.673963 24.631018 ( 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 3.190695 6.216511 20.176097 ( 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 0.018076 6.219070 23.310201 ( 0.0000, 0.0000, 0.0000) 38 O 3.186757 6.216503 22.680608 ( 0.0000, 0.0000, 0.0000) 39 O 1.242357 7.782185 21.411851 ( 0.0000, 0.0000, 0.0000) 40 O 5.140034 7.783661 21.415415 ( 0.0000, 0.0000, 0.0000) 41 O -0.063813 6.217729 25.684327 ( 0.0000, 0.0000, 0.0000) 42 O 4.425513 7.800352 24.568304 ( 0.0000, 0.0000, 0.0000) 43 O 1.972566 7.772618 24.663052 ( 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 -0.006835 -0.003585 21.430590 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183326 1.552978 21.456257 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205497 -0.027590 24.886296 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005190 1.554076 24.699261 ( 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 -0.007556 3.111133 21.431642 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188310 4.651131 21.444269 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213656 3.142915 24.873918 ( 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 -0.008716 6.216787 21.447555 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190763 7.784257 21.444489 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.188636 6.219828 24.685960 ( 0.0000, 0.0000, 0.0000) 69 O 3.409394 6.173723 26.581552 ( 0.0000, 0.0000, 0.0000) 70 O 3.219159 3.080390 26.565199 ( 0.0000, 0.0000, 0.0000) 71 O 3.238072 0.033894 26.575784 ( 0.0000, 0.0000, 0.0000) 72 O 1.984875 1.551888 24.670610 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.004145 7.761800 24.565012 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.002937 4.675583 24.562507 ( 0.0000, 0.0000, 1.1000) 75 O 2.272893 6.247912 27.424847 ( 0.0000, 0.0000, 0.0000) 76 H 2.713868 6.153555 28.297062 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:12:23 -1.70 +inf -543.511742 4 1 +0.0002 iter: 2 19:13:24 -1.24 -1.62 -663.806417 35 1 +0.0000 iter: 3 19:14:25 -1.59 -1.15 -540.159110 36 1 -0.0000 iter: 4 19:15:26 -2.07 -1.81 -536.519037 4 1 +0.0000 iter: 5 19:16:28 -2.16 -2.24 -536.400243 4 1 +0.0001 iter: 6 19:17:28 -3.23 -2.19 -535.901980 2 1 +0.0001 iter: 7 19:18:29 -3.75 -2.65 -535.880202 3 1 +0.0002 iter: 8 19:19:30 -3.55 -2.71 -535.821921 3 1 +0.0002 iter: 9 19:20:31 -3.72 -2.90 -535.842010 3 1 +0.0002 iter: 10 19:21:32 -4.20 -2.74 -535.815806 3 1 +0.0002 iter: 11 19:22:33 -4.21 -2.93 -535.812568 3 1 +0.0003 iter: 12 19:23:35 -4.15 -2.97 -535.811962 3 1 +0.0004 iter: 13 19:24:36 -4.23 -2.96 -535.805510 3 1 +0.0004 iter: 14 19:25:37 -4.07 -3.05 -535.800759 3 1 +0.0005 iter: 15 19:26:38 -4.68 -3.16 -535.801804 2 1 +0.0003 iter: 16 19:27:39 -4.27 -3.13 -535.796233 3 1 +0.0002 iter: 17 19:28:40 -4.49 -3.45 -535.795634 3 1 +0.0003 iter: 18 19:29:41 -4.60 -3.50 -535.794504 2 1 +0.0003 iter: 19 19:30:42 -4.80 -3.62 -535.794772 3 1 +0.0004 iter: 20 19:31:44 -5.53 -3.60 -535.795206 3 1 +0.0002 iter: 21 19:32:46 -5.54 -3.46 -535.794518 2 1 +0.0002 iter: 22 19:33:46 -5.53 -3.69 -535.794653 2 1 +0.0003 iter: 23 19:34:47 -5.70 -3.71 -535.794721 2 1 +0.0003 iter: 24 19:35:47 -6.05 -3.80 -535.794763 2 1 +0.0004 iter: 25 19:36:48 -6.08 -3.77 -535.794846 2 1 +0.0002 iter: 26 19:37:49 -6.03 -3.83 -535.794816 3 1 +0.0001 iter: 27 19:38:50 -6.26 -3.83 -535.794827 2 1 -0.0000 iter: 28 19:39:51 -6.28 -3.86 -535.794783 3 1 -0.0000 iter: 29 19:40:52 -6.14 -3.85 -535.794847 2 1 -0.0000 iter: 30 19:41:52 -6.33 -3.93 -535.794766 2 1 +0.0000 iter: 31 19:42:53 -6.26 -3.95 -535.794756 2 1 -0.0000 iter: 32 19:43:55 -6.18 -4.03 -535.794730 2 1 +0.0000 Converged after 32 iterations. Dipole moment: (-56.158884, -58.738471, -0.021422) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000005) 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, 0.000010) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, -0.000000) 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, 0.000000) 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, 0.000009) 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, -0.000001) 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, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 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, 0.000001) 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, -0.000007) 48 Ru ( 0.000000, 0.000000, 0.000010) 49 Ru ( 0.000000, 0.000000, -0.000002) 50 Ru ( 0.000000, 0.000000, 0.000003) 51 Ru ( 0.000000, 0.000000, -0.000007) 52 Ru ( 0.000000, 0.000000, 0.000008) 53 Ru ( 0.000000, 0.000000, -0.000007) 54 Ru ( 0.000000, 0.000000, 0.000046) 55 Ru ( 0.000000, 0.000000, -0.000005) 56 Ru ( 0.000000, 0.000000, -0.000002) 57 Ru ( 0.000000, 0.000000, -0.000002) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, -0.000008) 60 Ru ( 0.000000, 0.000000, -0.000004) 61 Ru ( 0.000000, 0.000000, -0.000007) 62 Ru ( 0.000000, 0.000000, -0.000008) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, 0.000004) 67 Ru ( 0.000000, 0.000000, -0.000004) 68 Ru ( 0.000000, 0.000000, 0.000015) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000004) 71 O ( 0.000000, 0.000000, -0.000004) 72 O ( 0.000000, 0.000000, 0.000001) 73 Ni ( 0.000000, 0.000000, -0.000011) 74 Ni ( 0.000000, 0.000000, -0.000009) 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: +395.976348 Potential: -559.738083 External: +0.000000 XC: -397.162373 Entropy (-ST): -0.421962 Local: +25.340359 -------------------------- Free energy: -536.005711 Extrapolated: -535.794730 Dipole-layer corrected work functions: 5.706542, 5.771535 eV Spin contamination: 0.000137 electrons Fermi level: -5.73904 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.81032 0.26874 -5.81032 0.26874 0 347 -5.79734 0.25415 -5.79734 0.25415 0 348 -5.79401 0.25005 -5.79400 0.25004 0 349 -5.68560 0.08522 -5.68561 0.08522 1 346 -5.82970 0.28659 -5.82970 0.28658 1 347 -5.80466 0.26264 -5.80466 0.26264 1 348 -5.72741 0.14738 -5.72741 0.14738 1 349 -5.69718 0.10071 -5.69718 0.10071 No gap Forces in eV/Ang: 0 O -0.00473 0.04210 -0.34613 1 O 0.00320 -0.00464 0.47808 2 O -0.45162 -0.00040 -0.69139 3 O 0.45437 0.00050 -0.69023 4 O 0.00051 0.00517 0.00970 5 O -0.02607 0.07158 0.31855 6 O 0.01538 0.00267 -0.02339 7 O -0.01797 -0.00014 -0.04548 8 O 0.00445 -0.02919 -0.01557 9 O 0.00233 0.00818 0.02553 10 O 0.00213 0.00241 -0.00585 11 O -0.00594 -0.00265 -0.00792 12 O -0.00318 -0.01951 0.00807 13 O -0.00106 -0.01458 0.00306 14 O -0.00243 -0.04362 -0.34617 15 O -0.00133 0.00428 0.47683 16 O -0.46169 -0.00289 -0.70020 17 O 0.46151 -0.00406 -0.69776 18 O -0.00536 -0.01523 0.00917 19 O -0.02666 -0.07199 0.30207 20 O -0.01537 -0.01700 -0.03344 21 O 0.01384 -0.01220 -0.05329 22 O 0.00320 -0.04345 -0.02729 23 O 0.00886 0.00625 -0.00676 24 O -0.00006 -0.00384 -0.01132 25 O 0.00230 -0.00336 -0.01320 26 O -0.00632 -0.04861 -0.03141 27 O 0.01384 0.02733 -0.01060 28 O 0.00733 0.03115 -0.01235 29 O -0.00537 0.00120 -0.33593 30 O 0.00249 -0.00187 0.51572 31 O -0.46064 0.00352 -0.70012 32 O 0.46280 0.00352 -0.69785 33 O -0.00272 0.01491 0.02395 34 O -0.01378 -0.00246 0.55755 35 O -0.01746 0.01373 -0.03230 36 O 0.01284 0.01152 -0.05300 37 O 0.03755 -0.01914 -0.08104 38 O 0.01040 -0.00453 0.01872 39 O 0.01318 0.00993 -0.01843 40 O 0.00527 0.01188 -0.01294 41 O 0.02159 0.04547 0.04285 42 O 0.01796 -0.00938 -0.01922 43 O -0.00405 -0.00464 -0.00726 44 O -0.00034 0.00680 1.34639 45 O -0.00178 -0.00606 1.34358 46 O 0.00234 0.00047 1.35492 47 Ru 0.00143 0.01355 1.70815 48 Ru -0.00226 -0.00000 -2.32342 49 Ru -0.00530 -0.07682 0.36580 50 Ru 0.01882 0.00481 -0.38156 51 Ru 0.00674 -0.01494 0.00315 52 Ru 0.00822 -0.01267 0.00326 53 Ru 0.00389 -0.00442 -0.03480 54 Ru 0.00526 0.01554 0.02771 55 Ru 0.00157 -0.01315 1.70749 56 Ru -0.00029 0.01716 -2.29720 57 Ru 0.00185 0.07326 0.38020 58 Ru 0.01405 0.06246 -0.36600 59 Ru 0.00148 -0.00015 -0.01619 60 Ru 0.00379 0.00893 -0.03383 61 Ru 0.00233 -0.00764 -0.06378 62 Ru -0.00224 -0.00039 1.72638 63 Ru -0.00898 -0.01681 -2.30189 64 Ru -0.02037 0.00219 0.38567 65 Ru 0.01749 -0.06632 -0.36804 66 Ru -0.00891 0.00277 0.01290 67 Ru -0.01127 -0.00551 -0.00281 68 Ru 0.01632 0.00919 0.00037 69 O 0.16270 0.01167 -0.05618 70 O -0.00232 0.02448 0.00920 71 O -0.01005 -0.01332 -0.01776 72 O -0.02132 -0.00735 0.00886 73 Ni -0.00310 -0.02161 0.02876 74 Ni -0.00567 -0.01079 0.01392 75 O -0.01674 -0.02733 0.22709 76 H -0.00676 0.00961 0.03921 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.190886 0.000630 20.172150 ( 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 0.009450 0.032523 23.351386 ( 0.0000, 0.0000, 0.0000) 9 O 3.180768 0.017536 22.705933 ( 0.0000, 0.0000, 0.0000) 10 O 1.234554 1.553872 21.407577 ( 0.0000, 0.0000, 0.0000) 11 O 5.143911 1.552493 21.415144 ( 0.0000, 0.0000, 0.0000) 12 O -0.006103 0.076902 25.797834 ( 0.0000, 0.0000, 0.0000) 13 O 4.425118 1.557196 24.660502 ( 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 3.190325 3.107528 20.173118 ( 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 0.009673 3.072301 23.352262 ( 0.0000, 0.0000, 0.0000) 23 O 3.183103 3.087797 22.705967 ( 0.0000, 0.0000, 0.0000) 24 O 1.240934 4.651981 21.412362 ( 0.0000, 0.0000, 0.0000) 25 O 5.138856 4.650440 21.416055 ( 0.0000, 0.0000, 0.0000) 26 O 0.005748 3.031146 25.792780 ( 0.0000, 0.0000, 0.0000) 27 O 4.431850 4.632926 24.572084 ( 0.0000, 0.0000, 0.0000) 28 O 1.972287 4.674002 24.630987 ( 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 3.190733 6.216455 20.176263 ( 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 0.018211 6.218865 23.309561 ( 0.0000, 0.0000, 0.0000) 38 O 3.187017 6.216494 22.680370 ( 0.0000, 0.0000, 0.0000) 39 O 1.242184 7.782265 21.411579 ( 0.0000, 0.0000, 0.0000) 40 O 5.140403 7.783771 21.415219 ( 0.0000, 0.0000, 0.0000) 41 O -0.063640 6.217540 25.684610 ( 0.0000, 0.0000, 0.0000) 42 O 4.425977 7.800330 24.568168 ( 0.0000, 0.0000, 0.0000) 43 O 1.972364 7.772458 24.662973 ( 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 -0.006809 -0.003611 21.430750 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183352 1.553096 21.456215 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205621 -0.027592 24.886147 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005307 1.554673 24.699573 ( 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 -0.007544 3.111146 21.432059 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188329 4.651173 21.444203 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213815 3.142862 24.873660 ( 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 -0.008749 6.216726 21.447473 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190784 7.784085 21.444235 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.188769 6.219825 24.685280 ( 0.0000, 0.0000, 0.0000) 69 O 3.410046 6.173299 26.581840 ( 0.0000, 0.0000, 0.0000) 70 O 3.219390 3.080617 26.565357 ( 0.0000, 0.0000, 0.0000) 71 O 3.237911 0.033764 26.575468 ( 0.0000, 0.0000, 0.0000) 72 O 1.984512 1.551686 24.670796 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.003916 7.761669 24.565141 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.002761 4.675385 24.562609 ( 0.0000, 0.0000, 1.1000) 75 O 2.272879 6.248093 27.426075 ( 0.0000, 0.0000, 0.0000) 76 H 2.713742 6.153566 28.296145 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:46:12 -4.25 +inf -535.795457 3 1 +0.0000 iter: 2 19:47:13 -4.88 -3.53 -535.804893 3 1 +0.0000 iter: 3 19:48:14 -5.19 -3.04 -535.794712 3 1 +0.0000 iter: 4 19:49:15 -5.61 -3.75 -535.794363 3 1 +0.0000 iter: 5 19:50:16 -5.55 -3.96 -535.794210 2 1 +0.0000 iter: 6 19:51:16 -5.69 -4.10 -535.794398 2 1 +0.0000 iter: 7 19:52:17 -6.02 -3.84 -535.794102 2 1 +0.0000 iter: 8 19:53:18 -6.24 -4.03 -535.794035 2 1 +0.0001 Converged after 8 iterations. Dipole moment: (-56.212127, -58.740385, -0.023071) |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, -0.000000) 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, -0.000003) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000023) 13 O ( 0.000000, 0.000000, 0.000002) 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, -0.000003) 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, 0.000023) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, -0.000002) 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, -0.000000) 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, -0.000007) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, 0.000005) 45 O ( 0.000000, 0.000000, 0.000004) 46 O ( 0.000000, 0.000000, -0.000002) 47 Ru ( 0.000000, 0.000000, -0.000015) 48 Ru ( 0.000000, 0.000000, 0.000043) 49 Ru ( 0.000000, 0.000000, -0.000002) 50 Ru ( 0.000000, 0.000000, 0.000006) 51 Ru ( 0.000000, 0.000000, -0.000017) 52 Ru ( 0.000000, 0.000000, 0.000005) 53 Ru ( 0.000000, 0.000000, -0.000007) 54 Ru ( 0.000000, 0.000000, 0.000108) 55 Ru ( 0.000000, 0.000000, -0.000013) 56 Ru ( 0.000000, 0.000000, -0.000012) 57 Ru ( 0.000000, 0.000000, -0.000002) 58 Ru ( 0.000000, 0.000000, 0.000003) 59 Ru ( 0.000000, 0.000000, -0.000018) 60 Ru ( 0.000000, 0.000000, -0.000006) 61 Ru ( 0.000000, 0.000000, -0.000007) 62 Ru ( 0.000000, 0.000000, -0.000015) 63 Ru ( 0.000000, 0.000000, -0.000006) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000002) 66 Ru ( 0.000000, 0.000000, 0.000006) 67 Ru ( 0.000000, 0.000000, -0.000006) 68 Ru ( 0.000000, 0.000000, 0.000005) 69 O ( 0.000000, 0.000000, 0.000002) 70 O ( 0.000000, 0.000000, -0.000004) 71 O ( 0.000000, 0.000000, -0.000004) 72 O ( 0.000000, 0.000000, 0.000002) 73 Ni ( 0.000000, 0.000000, -0.000024) 74 Ni ( 0.000000, 0.000000, -0.000022) 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: +396.486677 Potential: -560.234785 External: +0.000000 XC: -397.173090 Entropy (-ST): -0.421877 Local: +25.338103 -------------------------- Free energy: -536.004974 Extrapolated: -535.794035 Dipole-layer corrected work functions: 5.707070, 5.777066 eV Spin contamination: 0.000255 electrons Fermi level: -5.74207 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.81343 0.26882 -5.81342 0.26881 0 347 -5.80058 0.25439 -5.80057 0.25438 0 348 -5.79729 0.25037 -5.79729 0.25036 0 349 -5.68910 0.08581 -5.68911 0.08582 1 346 -5.83298 0.28679 -5.83298 0.28679 1 347 -5.80724 0.26214 -5.80724 0.26213 1 348 -5.73010 0.14681 -5.73010 0.14682 1 349 -5.70000 0.10041 -5.69999 0.10041 No gap Forces in eV/Ang: 0 O -0.00424 0.04251 -0.35283 1 O 0.00355 -0.00514 0.47961 2 O -0.45249 -0.00038 -0.68786 3 O 0.45531 0.00051 -0.68661 4 O 0.00424 -0.02142 0.01175 5 O -0.02576 0.07129 0.30830 6 O 0.01389 0.00264 -0.02591 7 O -0.01701 -0.00042 -0.04676 8 O -0.00280 0.02770 0.00276 9 O 0.00094 -0.01510 0.01946 10 O -0.00507 0.00149 0.00354 11 O -0.02002 0.00324 0.00675 12 O 0.00487 0.03714 -0.04259 13 O 0.00171 0.00517 -0.00211 14 O -0.00204 -0.04304 -0.35301 15 O -0.00100 0.00485 0.47788 16 O -0.46230 -0.00276 -0.69612 17 O 0.46207 -0.00397 -0.69349 18 O 0.00295 0.01731 0.00554 19 O -0.02625 -0.07315 0.32104 20 O -0.01473 -0.01673 -0.04016 21 O 0.01263 -0.01198 -0.05941 22 O 0.00131 0.01884 -0.03103 23 O -0.00722 0.02101 0.02891 24 O 0.02858 -0.02035 -0.00020 25 O -0.02042 0.00221 0.00757 26 O 0.01054 0.01065 0.03514 27 O -0.10140 -0.07236 -0.00841 28 O 0.03628 -0.01438 -0.00063 29 O -0.00497 0.00017 -0.34359 30 O 0.00257 -0.00179 0.51247 31 O -0.46126 0.00334 -0.69579 32 O 0.46335 0.00343 -0.69336 33 O 0.00479 0.00683 -0.02850 34 O -0.01475 -0.00151 0.54304 35 O -0.01786 0.01376 -0.03883 36 O 0.01255 0.01180 -0.05897 37 O 0.01193 0.01843 0.08902 38 O -0.03104 -0.00585 0.08077 39 O 0.01487 0.00841 -0.00189 40 O -0.04154 -0.01065 0.00384 41 O 0.01886 -0.01390 -0.02900 42 O -0.09414 0.05329 -0.01166 43 O 0.03406 0.02597 0.00742 44 O -0.00040 0.00718 1.34970 45 O -0.00187 -0.00656 1.34760 46 O 0.00181 0.00050 1.35845 47 Ru 0.00134 0.01344 1.70435 48 Ru -0.00227 0.00007 -2.32624 49 Ru -0.00508 -0.07673 0.36478 50 Ru 0.01924 0.00288 -0.38151 51 Ru 0.01291 -0.00072 -0.00546 52 Ru 0.00840 -0.01427 -0.00052 53 Ru 0.01263 -0.04304 -0.12181 54 Ru 0.00779 -0.09924 0.02792 55 Ru 0.00150 -0.01316 1.70388 56 Ru -0.00024 0.01734 -2.29988 57 Ru 0.00205 0.07371 0.37552 58 Ru 0.01471 0.06373 -0.36957 59 Ru 0.00068 -0.00848 -0.02600 60 Ru -0.00064 -0.01375 -0.02605 61 Ru 0.02006 0.02116 -0.09376 62 Ru -0.00224 -0.00027 1.72286 63 Ru -0.00880 -0.01703 -2.30404 64 Ru -0.01976 0.00161 0.39234 65 Ru 0.01830 -0.06684 -0.37312 66 Ru -0.00636 0.00753 -0.04057 67 Ru 0.00134 0.02717 -0.00370 68 Ru 0.02526 0.00626 0.04024 69 O -0.10280 0.00936 0.05352 70 O -0.01240 0.00879 0.06206 71 O 0.00401 -0.01931 0.09730 72 O -0.03129 -0.00348 0.00061 73 Ni 0.00196 -0.02548 0.02544 74 Ni 0.00236 0.01626 0.02160 75 O 0.04446 0.02607 -0.24763 76 H 0.04203 -0.00247 0.12977 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191107 0.000378 20.172489 ( 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 0.009525 0.032456 23.351725 ( 0.0000, 0.0000, 0.0000) 9 O 3.180767 0.017274 22.705989 ( 0.0000, 0.0000, 0.0000) 10 O 1.234492 1.553761 21.407739 ( 0.0000, 0.0000, 0.0000) 11 O 5.144005 1.552515 21.415433 ( 0.0000, 0.0000, 0.0000) 12 O -0.005625 0.076948 25.797806 ( 0.0000, 0.0000, 0.0000) 13 O 4.425348 1.556915 24.660293 ( 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 3.190502 3.107606 20.173178 ( 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 0.009772 3.072011 23.352218 ( 0.0000, 0.0000, 0.0000) 23 O 3.182914 3.087988 22.705993 ( 0.0000, 0.0000, 0.0000) 24 O 1.240981 4.651827 21.412310 ( 0.0000, 0.0000, 0.0000) 25 O 5.138880 4.650244 21.416162 ( 0.0000, 0.0000, 0.0000) 26 O 0.006355 3.030846 25.793287 ( 0.0000, 0.0000, 0.0000) 27 O 4.430940 4.632260 24.571415 ( 0.0000, 0.0000, 0.0000) 28 O 1.972309 4.673788 24.631022 ( 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 3.190907 6.216491 20.175889 ( 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 0.017799 6.218823 23.310696 ( 0.0000, 0.0000, 0.0000) 38 O 3.186424 6.216321 22.680851 ( 0.0000, 0.0000, 0.0000) 39 O 1.242049 7.782233 21.411542 ( 0.0000, 0.0000, 0.0000) 40 O 5.140132 7.783749 21.415206 ( 0.0000, 0.0000, 0.0000) 41 O -0.062697 6.216293 25.684926 ( 0.0000, 0.0000, 0.0000) 42 O 4.425423 7.801006 24.567620 ( 0.0000, 0.0000, 0.0000) 43 O 1.972234 7.772653 24.662979 ( 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 -0.006700 -0.003832 21.431124 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183588 1.552918 21.456215 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205781 -0.027724 24.885800 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005494 1.554492 24.700181 ( 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 -0.007438 3.111168 21.432044 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188390 4.651252 21.443636 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213884 3.142726 24.872781 ( 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 -0.008928 6.216777 21.447828 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190641 7.783993 21.443969 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.188781 6.220024 24.685116 ( 0.0000, 0.0000, 0.0000) 69 O 3.410456 6.173931 26.581333 ( 0.0000, 0.0000, 0.0000) 70 O 3.219400 3.080941 26.565572 ( 0.0000, 0.0000, 0.0000) 71 O 3.238060 0.032906 26.576033 ( 0.0000, 0.0000, 0.0000) 72 O 1.984027 1.551340 24.670778 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.003957 7.760929 24.566063 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.002847 4.675000 24.563185 ( 0.0000, 0.0000, 1.1000) 75 O 2.274653 6.246880 27.425912 ( 0.0000, 0.0000, 0.0000) 76 H 2.713922 6.153407 28.296731 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:55:35 -3.51 +inf -536.922417 2 1 +0.0000 iter: 2 19:56:36 -2.30 -2.07 -556.915449 4 1 -0.0001 iter: 3 19:57:36 -2.41 -1.44 -536.000872 4 1 +0.0001 iter: 4 19:58:37 -3.57 -2.48 -535.826804 3 1 +0.0001 iter: 5 19:59:37 -4.20 -2.98 -535.814790 3 1 +0.0001 iter: 6 20:00:38 -4.42 -3.14 -535.815154 3 1 +0.0001 iter: 7 20:01:39 -4.67 -2.95 -535.801238 3 1 +0.0001 iter: 8 20:02:41 -4.87 -3.46 -535.796512 3 1 +0.0001 iter: 9 20:03:44 -5.13 -3.54 -535.795461 2 1 +0.0001 iter: 10 20:04:45 -5.46 -3.71 -535.795396 2 1 +0.0000 iter: 11 20:05:45 -5.74 -3.66 -535.795174 2 1 -0.0000 iter: 12 20:06:46 -6.38 -3.81 -535.794941 2 1 -0.0000 iter: 13 20:07:46 -6.35 -3.99 -535.794977 2 1 -0.0000 iter: 14 20:08:47 -6.50 -4.07 -535.794934 2 1 -0.0000 Converged after 14 iterations. Dipole moment: (-56.329051, -58.616570, -0.023402) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000004) 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, -0.000001) 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, 0.000009) 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, -0.000001) 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, 0.000009) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 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, -0.000001) 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, -0.000014) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000003) 45 O ( 0.000000, 0.000000, -0.000002) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, -0.000026) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000006) 52 Ru ( 0.000000, 0.000000, 0.000009) 53 Ru ( 0.000000, 0.000000, 0.000002) 54 Ru ( 0.000000, 0.000000, 0.000038) 55 Ru ( 0.000000, 0.000000, -0.000001) 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, -0.000007) 60 Ru ( 0.000000, 0.000000, -0.000002) 61 Ru ( 0.000000, 0.000000, 0.000002) 62 Ru ( 0.000000, 0.000000, -0.000003) 63 Ru ( 0.000000, 0.000000, 0.000003) 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, -0.000003) 68 Ru ( 0.000000, 0.000000, 0.000004) 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, -0.000005) 74 Ni ( 0.000000, 0.000000, -0.000004) 75 O ( 0.000000, 0.000000, 0.000000) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +396.872559 Potential: -560.591711 External: +0.000000 XC: -397.201357 Entropy (-ST): -0.421236 Local: +25.336192 -------------------------- Free energy: -536.005552 Extrapolated: -535.794934 Dipole-layer corrected work functions: 5.707168, 5.778168 eV Spin contamination: 0.000120 electrons Fermi level: -5.74267 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.81424 0.26904 -5.81424 0.26904 0 347 -5.80102 0.25421 -5.80102 0.25421 0 348 -5.79747 0.24984 -5.79747 0.24983 0 349 -5.68893 0.08483 -5.68893 0.08483 1 346 -5.83299 0.28631 -5.83299 0.28631 1 347 -5.80862 0.26301 -5.80863 0.26302 1 348 -5.73153 0.14817 -5.73153 0.14818 1 349 -5.70074 0.10061 -5.70074 0.10062 No gap Forces in eV/Ang: 0 O -0.00423 0.04267 -0.34450 1 O 0.00335 -0.00497 0.48141 2 O -0.45317 -0.00034 -0.68884 3 O 0.45605 0.00056 -0.68767 4 O 0.00145 -0.01712 0.00440 5 O -0.02622 0.07029 0.31483 6 O 0.01187 0.00241 -0.02267 7 O -0.01476 -0.00053 -0.04297 8 O -0.00397 0.02453 0.00803 9 O -0.00109 -0.01320 0.00759 10 O -0.00294 -0.00062 0.00092 11 O -0.01587 0.00175 0.00534 12 O 0.00294 0.03049 -0.05934 13 O -0.00076 0.00721 -0.00789 14 O -0.00214 -0.04319 -0.34477 15 O -0.00107 0.00464 0.47952 16 O -0.46301 -0.00286 -0.69709 17 O 0.46281 -0.00405 -0.69453 18 O 0.00287 0.01358 0.00263 19 O -0.02632 -0.07253 0.32572 20 O -0.01623 -0.01702 -0.03749 21 O 0.01437 -0.01237 -0.05646 22 O 0.00136 0.02921 -0.01990 23 O -0.00980 0.01389 0.01659 24 O 0.02759 -0.01379 0.00087 25 O -0.02227 0.00786 0.00910 26 O 0.00802 0.01740 0.01677 27 O -0.08077 -0.05507 0.00380 28 O 0.02642 -0.00299 0.00357 29 O -0.00514 -0.00010 -0.33585 30 O 0.00260 -0.00183 0.51313 31 O -0.46199 0.00339 -0.69685 32 O 0.46406 0.00346 -0.69449 33 O 0.00229 0.00419 -0.02903 34 O -0.01531 -0.00233 0.55038 35 O -0.01931 0.01415 -0.03609 36 O 0.01454 0.01225 -0.05575 37 O 0.00623 0.01823 0.08754 38 O -0.02855 -0.00327 0.06313 39 O 0.01396 0.00486 0.00174 40 O -0.04313 -0.01351 0.00733 41 O 0.00421 -0.01380 -0.02853 42 O -0.07614 0.03458 0.00073 43 O 0.02535 0.00967 0.01033 44 O -0.00032 0.00753 1.34748 45 O -0.00168 -0.00696 1.34502 46 O 0.00198 0.00058 1.35673 47 Ru 0.00135 0.01326 1.69789 48 Ru -0.00213 0.00018 -2.31935 49 Ru -0.00475 -0.07640 0.37248 50 Ru 0.01887 0.00211 -0.36902 51 Ru 0.00556 0.00313 -0.01134 52 Ru 0.00114 -0.00753 -0.00127 53 Ru 0.00202 -0.01887 -0.04970 54 Ru 0.00163 -0.07298 0.00785 55 Ru 0.00149 -0.01294 1.69742 56 Ru -0.00049 0.01724 -2.29268 57 Ru 0.00203 0.07326 0.38074 58 Ru 0.01443 0.06242 -0.35721 59 Ru -0.00094 -0.01151 -0.02292 60 Ru -0.00228 -0.00549 -0.01091 61 Ru 0.00787 0.00287 -0.01234 62 Ru -0.00219 -0.00034 1.71606 63 Ru -0.00886 -0.01708 -2.29691 64 Ru -0.01957 0.00163 0.39226 65 Ru 0.01770 -0.06467 -0.35983 66 Ru -0.00159 0.00350 -0.02815 67 Ru 0.00162 0.01312 0.00272 68 Ru 0.01995 -0.00023 0.03443 69 O -0.09862 0.00564 0.06487 70 O -0.01073 0.00430 0.01104 71 O 0.00559 -0.01636 0.05837 72 O -0.00675 -0.00105 -0.01058 73 Ni 0.00175 -0.02151 0.01447 74 Ni 0.00138 0.01531 0.01084 75 O 0.03974 0.02294 -0.26397 76 H 0.05774 -0.00612 0.13767 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191695 -0.000509 20.173113 ( 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 0.009364 0.032105 23.352940 ( 0.0000, 0.0000, 0.0000) 9 O 3.180786 0.016263 22.706510 ( 0.0000, 0.0000, 0.0000) 10 O 1.234360 1.553345 21.408279 ( 0.0000, 0.0000, 0.0000) 11 O 5.144246 1.552495 21.416313 ( 0.0000, 0.0000, 0.0000) 12 O -0.004307 0.077008 25.796395 ( 0.0000, 0.0000, 0.0000) 13 O 4.426089 1.556409 24.659621 ( 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 3.191090 3.107794 20.173284 ( 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 0.009885 3.071892 23.351939 ( 0.0000, 0.0000, 0.0000) 23 O 3.182287 3.088577 22.706120 ( 0.0000, 0.0000, 0.0000) 24 O 1.241505 4.651434 21.412201 ( 0.0000, 0.0000, 0.0000) 25 O 5.138451 4.650006 21.416626 ( 0.0000, 0.0000, 0.0000) 26 O 0.008305 3.030336 25.794765 ( 0.0000, 0.0000, 0.0000) 27 O 4.427190 4.629750 24.569684 ( 0.0000, 0.0000, 0.0000) 28 O 1.972656 4.673196 24.631270 ( 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 3.191361 6.216623 20.174451 ( 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 0.016751 6.218984 23.314940 ( 0.0000, 0.0000, 0.0000) 38 O 3.184089 6.215761 22.682955 ( 0.0000, 0.0000, 0.0000) 39 O 1.241855 7.782080 21.411743 ( 0.0000, 0.0000, 0.0000) 40 O 5.138416 7.783396 21.415457 ( 0.0000, 0.0000, 0.0000) 41 O -0.060250 6.212615 25.685493 ( 0.0000, 0.0000, 0.0000) 42 O 4.422716 7.803282 24.566345 ( 0.0000, 0.0000, 0.0000) 43 O 1.972301 7.773294 24.663260 ( 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 -0.006598 -0.004340 21.431803 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184156 1.552280 21.456138 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205677 -0.028085 24.885916 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005835 1.553723 24.700843 ( 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 -0.007208 3.111007 21.431272 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188480 4.651687 21.442032 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213580 3.142264 24.871555 ( 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 -0.009417 6.216902 21.449013 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190070 7.783576 21.443557 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.188751 6.220524 24.685217 ( 0.0000, 0.0000, 0.0000) 69 O 3.411686 6.176100 26.580099 ( 0.0000, 0.0000, 0.0000) 70 O 3.218922 3.081779 26.565176 ( 0.0000, 0.0000, 0.0000) 71 O 3.238775 0.030153 26.577702 ( 0.0000, 0.0000, 0.0000) 72 O 1.982992 1.550496 24.670286 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.004411 7.758665 24.568642 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.003406 4.673842 24.564645 ( 0.0000, 0.0000, 1.1000) 75 O 2.280249 6.243008 27.423412 ( 0.0000, 0.0000, 0.0000) 76 H 2.715078 6.153041 28.300630 ( 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 20:11:05 -3.27 +inf -536.005798 3 1 -0.0000 iter: 2 20:12:05 -2.89 -2.40 -539.603595 3 1 -0.0000 iter: 3 20:13:06 -3.27 -1.83 -536.116023 4 1 -0.0000 iter: 4 20:14:06 -3.25 -2.35 -535.804834 3 1 -0.0000 iter: 5 20:15:07 -4.20 -3.22 -535.800726 3 1 -0.0000 iter: 6 20:16:07 -4.72 -3.42 -535.799063 3 1 -0.0001 iter: 7 20:17:08 -5.06 -3.46 -535.797667 3 1 -0.0001 iter: 8 20:18:10 -5.35 -3.40 -535.796636 3 1 -0.0001 iter: 9 20:19:11 -5.74 -3.51 -535.795610 3 1 -0.0001 iter: 10 20:20:11 -5.96 -3.87 -535.795583 2 1 -0.0000 iter: 11 20:21:13 -6.53 -3.84 -535.795636 2 1 -0.0000 iter: 12 20:22:13 -6.28 -3.94 -535.795702 2 1 -0.0001 iter: 13 20:23:14 -6.04 -3.87 -535.795565 2 1 -0.0000 iter: 14 20:24:16 -6.04 -4.08 -535.795478 2 1 -0.0001 Converged after 14 iterations. Dipole moment: (-56.588932, -58.203393, -0.019594) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000037) 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, -0.000000) 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, -0.000002) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000018) 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, -0.000001) 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, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, -0.000002) 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, -0.000002) 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, -0.000015) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000007) 45 O ( 0.000000, 0.000000, -0.000006) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, -0.000002) 48 Ru ( 0.000000, 0.000000, -0.000052) 49 Ru ( 0.000000, 0.000000, 0.000002) 50 Ru ( 0.000000, 0.000000, 0.000003) 51 Ru ( 0.000000, 0.000000, -0.000014) 52 Ru ( 0.000000, 0.000000, 0.000002) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, 0.000079) 55 Ru ( 0.000000, 0.000000, -0.000002) 56 Ru ( 0.000000, 0.000000, 0.000006) 57 Ru ( 0.000000, 0.000000, 0.000001) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, -0.000014) 60 Ru ( 0.000000, 0.000000, -0.000002) 61 Ru ( 0.000000, 0.000000, 0.000000) 62 Ru ( 0.000000, 0.000000, -0.000012) 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, 0.000002) 67 Ru ( 0.000000, 0.000000, -0.000002) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 O ( 0.000000, 0.000000, 0.000000) 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, -0.000013) 74 Ni ( 0.000000, 0.000000, -0.000011) 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: +396.110791 Potential: -559.865062 External: +0.000000 XC: -397.157173 Entropy (-ST): -0.421412 Local: +25.326673 -------------------------- Free energy: -536.006184 Extrapolated: -535.795478 Dipole-layer corrected work functions: 5.705553, 5.765001 eV Spin contamination: 0.000180 electrons Fermi level: -5.73528 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.80775 0.26997 -5.80776 0.26998 0 347 -5.79381 0.25442 -5.79381 0.25442 0 348 -5.79030 0.25011 -5.79030 0.25011 0 349 -5.68236 0.08588 -5.68236 0.08588 1 346 -5.82517 0.28596 -5.82517 0.28596 1 347 -5.80146 0.26327 -5.80147 0.26328 1 348 -5.72418 0.14824 -5.72418 0.14825 1 349 -5.69352 0.10085 -5.69352 0.10086 No gap Forces in eV/Ang: 0 O -0.00428 0.04125 -0.34943 1 O 0.00297 -0.00497 0.47783 2 O -0.45249 -0.00025 -0.68814 3 O 0.45502 0.00061 -0.68694 4 O -0.00139 -0.01506 -0.00183 5 O -0.02639 0.06848 0.31546 6 O 0.01292 0.00198 -0.02289 7 O -0.01546 -0.00085 -0.04145 8 O -0.00747 0.03387 -0.00295 9 O -0.00669 -0.00782 -0.00346 10 O 0.00297 -0.00591 -0.00240 11 O -0.01458 -0.00028 0.00264 12 O 0.00171 0.01380 -0.00480 13 O -0.00560 0.01113 0.00799 14 O -0.00207 -0.04204 -0.35025 15 O -0.00113 0.00438 0.47452 16 O -0.46226 -0.00296 -0.69676 17 O 0.46209 -0.00411 -0.69440 18 O 0.00325 0.01305 0.00089 19 O -0.02592 -0.07352 0.32422 20 O -0.01478 -0.01758 -0.04101 21 O 0.01296 -0.01320 -0.05862 22 O -0.00075 0.02636 -0.00643 23 O -0.01328 -0.00171 0.00534 24 O 0.02220 -0.00591 0.00399 25 O -0.02093 0.01781 0.01372 26 O 0.00655 0.02716 0.04236 27 O -0.06100 -0.03656 -0.00839 28 O 0.03201 -0.01284 0.00266 29 O -0.00485 -0.00070 -0.34011 30 O 0.00238 -0.00172 0.50749 31 O -0.46134 0.00340 -0.69643 32 O 0.46339 0.00344 -0.69438 33 O -0.00319 -0.00022 -0.02800 34 O -0.01721 -0.00382 0.55292 35 O -0.01771 0.01467 -0.04020 36 O 0.01311 0.01309 -0.05777 37 O -0.01586 0.01703 0.06959 38 O -0.01642 -0.00044 0.03255 39 O 0.01033 0.00053 0.00945 40 O -0.03887 -0.02104 0.01218 41 O -0.01631 -0.02867 0.00599 42 O -0.07022 0.00601 0.00063 43 O 0.03852 0.00131 0.01158 44 O -0.00033 0.00783 1.35894 45 O -0.00173 -0.00739 1.35607 46 O 0.00215 0.00093 1.36771 47 Ru 0.00126 0.01329 1.70276 48 Ru -0.00187 0.00071 -2.31749 49 Ru -0.00362 -0.07861 0.36808 50 Ru 0.01844 -0.00067 -0.37764 51 Ru -0.00593 0.00967 0.00555 52 Ru -0.00969 0.00643 0.02326 53 Ru -0.01048 0.01696 -0.02994 54 Ru -0.01092 -0.04038 -0.00473 55 Ru 0.00138 -0.01299 1.70276 56 Ru -0.00090 0.01775 -2.29042 57 Ru 0.00237 0.07400 0.37230 58 Ru 0.01439 0.06704 -0.36374 59 Ru -0.00192 -0.00774 0.01323 60 Ru -0.00735 -0.01107 0.04164 61 Ru -0.01153 -0.01306 0.00955 62 Ru -0.00216 -0.00036 1.72173 63 Ru -0.00856 -0.01810 -2.29549 64 Ru -0.01839 0.00234 0.37513 65 Ru 0.01741 -0.06593 -0.36409 66 Ru 0.00241 -0.00218 -0.01208 67 Ru 0.00398 0.00665 0.02952 68 Ru -0.01943 -0.01389 -0.00566 69 O -0.06138 -0.01424 0.09519 70 O -0.01459 -0.00645 -0.03234 71 O 0.01211 -0.01215 0.01216 72 O 0.02039 -0.00091 0.00160 73 Ni 0.00282 0.02182 -0.02140 74 Ni 0.00361 -0.00417 -0.01248 75 O 0.00203 0.03278 -0.18784 76 H 0.02754 0.00218 -0.00209 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.192035 -0.001225 20.173292 ( 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 0.009031 0.031910 23.353471 ( 0.0000, 0.0000, 0.0000) 9 O 3.180724 0.015468 22.707046 ( 0.0000, 0.0000, 0.0000) 10 O 1.234420 1.552984 21.408597 ( 0.0000, 0.0000, 0.0000) 11 O 5.144383 1.552438 21.416878 ( 0.0000, 0.0000, 0.0000) 12 O -0.003509 0.076712 25.795395 ( 0.0000, 0.0000, 0.0000) 13 O 4.426310 1.556359 24.659346 ( 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 3.191524 3.107858 20.173352 ( 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 0.009901 3.071934 23.351587 ( 0.0000, 0.0000, 0.0000) 23 O 3.181766 3.088802 22.706062 ( 0.0000, 0.0000, 0.0000) 24 O 1.242092 4.651266 21.412184 ( 0.0000, 0.0000, 0.0000) 25 O 5.137914 4.650197 21.417141 ( 0.0000, 0.0000, 0.0000) 26 O 0.009652 3.030127 25.796122 ( 0.0000, 0.0000, 0.0000) 27 O 4.424324 4.628209 24.568545 ( 0.0000, 0.0000, 0.0000) 28 O 1.973119 4.672785 24.631454 ( 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 3.191616 6.216835 20.173304 ( 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 0.015786 6.219057 23.318300 ( 0.0000, 0.0000, 0.0000) 38 O 3.182451 6.215449 22.684579 ( 0.0000, 0.0000, 0.0000) 39 O 1.241929 7.781937 21.412074 ( 0.0000, 0.0000, 0.0000) 40 O 5.136650 7.782925 21.415876 ( 0.0000, 0.0000, 0.0000) 41 O -0.059389 6.210001 25.686015 ( 0.0000, 0.0000, 0.0000) 42 O 4.420326 7.804338 24.565813 ( 0.0000, 0.0000, 0.0000) 43 O 1.972570 7.773717 24.663510 ( 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 -0.006640 -0.004728 21.432227 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184424 1.551759 21.456593 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205346 -0.027955 24.885756 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005815 1.552203 24.701211 ( 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 -0.007134 3.110847 21.430553 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188460 4.651980 21.441519 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.212982 3.141713 24.870792 ( 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 -0.009758 6.217031 21.450010 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.189651 7.783378 21.444071 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.188477 6.220768 24.685535 ( 0.0000, 0.0000, 0.0000) 69 O 3.412596 6.177530 26.579952 ( 0.0000, 0.0000, 0.0000) 70 O 3.218301 3.082171 26.564443 ( 0.0000, 0.0000, 0.0000) 71 O 3.239509 0.028121 26.578936 ( 0.0000, 0.0000, 0.0000) 72 O 1.982849 1.549986 24.669933 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.004820 7.757658 24.569781 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.003853 4.672998 24.565220 ( 0.0000, 0.0000, 1.1000) 75 O 2.284065 6.240647 27.420890 ( 0.0000, 0.0000, 0.0000) 76 H 2.716322 6.152913 28.303395 ( 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 20:26:33 -3.40 +inf -536.413697 3 1 -0.0001 iter: 2 20:27:34 -2.45 -2.17 -547.012526 3 1 -0.0001 iter: 3 20:28:35 -2.79 -1.60 -536.261553 4 1 -0.0000 iter: 4 20:29:35 -3.01 -2.28 -535.810921 3 1 -0.0001 iter: 5 20:30:35 -3.61 -3.17 -535.802025 3 1 -0.0001 iter: 6 20:31:36 -4.37 -3.30 -535.798555 3 1 -0.0001 iter: 7 20:32:38 -4.83 -3.55 -535.795336 3 1 -0.0001 iter: 8 20:33:40 -5.02 -3.67 -535.796877 2 1 -0.0001 iter: 9 20:34:42 -5.57 -3.37 -535.794624 2 1 -0.0000 iter: 10 20:35:42 -5.94 -3.85 -535.794363 2 1 +0.0001 iter: 11 20:36:43 -6.24 -3.94 -535.794434 2 1 +0.0001 iter: 12 20:37:43 -6.61 -3.96 -535.794358 2 1 +0.0001 iter: 13 20:38:44 -6.71 -3.88 -535.794408 2 1 +0.0001 iter: 14 20:39:45 -6.54 -3.97 -535.794312 2 1 +0.0001 iter: 15 20:40:48 -6.37 -4.07 -535.794195 2 1 +0.0000 Converged after 15 iterations. Dipole moment: (-56.660569, -57.899971, -0.016480) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000018) 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, -0.000001) 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, 0.000011) 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, 0.000000) 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, 0.000011) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 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, -0.000001) 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, -0.000014) 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, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000003) 48 Ru ( 0.000000, 0.000000, -0.000010) 49 Ru ( 0.000000, 0.000000, 0.000002) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000009) 52 Ru ( 0.000000, 0.000000, 0.000002) 53 Ru ( 0.000000, 0.000000, 0.000002) 54 Ru ( 0.000000, 0.000000, 0.000045) 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, -0.000000) 59 Ru ( 0.000000, 0.000000, -0.000009) 60 Ru ( 0.000000, 0.000000, -0.000001) 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, -0.000000) 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, -0.000002) 69 O ( 0.000000, 0.000000, 0.000000) 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, -0.000006) 74 Ni ( 0.000000, 0.000000, -0.000005) 75 O ( 0.000000, 0.000000, 0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +396.340032 Potential: -560.073073 External: +0.000000 XC: -397.178206 Entropy (-ST): -0.421203 Local: +25.327653 -------------------------- Free energy: -536.004796 Extrapolated: -535.794195 Dipole-layer corrected work functions: 5.705575, 5.755574 eV Spin contamination: 0.000101 electrons Fermi level: -5.73057 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.80343 0.27036 -5.80343 0.27036 0 347 -5.78904 0.25435 -5.78904 0.25435 0 348 -5.78524 0.24967 -5.78524 0.24967 0 349 -5.67747 0.08564 -5.67747 0.08564 1 346 -5.81997 0.28556 -5.81997 0.28556 1 347 -5.79725 0.26381 -5.79725 0.26381 1 348 -5.71968 0.14858 -5.71968 0.14858 1 349 -5.68874 0.10075 -5.68874 0.10075 No gap Forces in eV/Ang: 0 O -0.00427 0.04056 -0.34953 1 O 0.00261 -0.00431 0.47748 2 O -0.45359 -0.00025 -0.68831 3 O 0.45603 0.00059 -0.68714 4 O -0.00621 -0.00670 -0.01362 5 O -0.02721 0.06587 0.32249 6 O 0.01181 0.00153 -0.02245 7 O -0.01391 -0.00106 -0.04093 8 O -0.00880 0.01929 -0.01182 9 O -0.00853 -0.00191 -0.01586 10 O 0.00930 -0.00810 -0.01011 11 O -0.01182 -0.00279 -0.00712 12 O -0.00456 -0.01269 0.01262 13 O -0.01662 0.01121 0.01040 14 O -0.00215 -0.04204 -0.35083 15 O -0.00142 0.00372 0.47385 16 O -0.46344 -0.00290 -0.69696 17 O 0.46325 -0.00407 -0.69469 18 O -0.00016 0.00601 0.00011 19 O -0.02652 -0.07289 0.32156 20 O -0.01458 -0.01802 -0.04014 21 O 0.01287 -0.01372 -0.05762 22 O -0.00213 0.03030 -0.00185 23 O -0.01046 -0.01191 -0.01895 24 O 0.00683 0.00646 0.00327 25 O -0.00767 0.02209 0.00799 26 O 0.00105 0.02953 0.01895 27 O -0.00147 0.00471 -0.00483 28 O 0.01593 -0.00853 0.00262 29 O -0.00489 -0.00057 -0.34050 30 O 0.00232 -0.00190 0.50563 31 O -0.46257 0.00335 -0.69655 32 O 0.46457 0.00341 -0.69465 33 O -0.00839 -0.00109 -0.02103 34 O -0.01832 -0.00402 0.56431 35 O -0.01691 0.01508 -0.04077 36 O 0.01259 0.01351 -0.05777 37 O -0.01877 -0.00075 0.02231 38 O 0.00312 0.00310 -0.00751 39 O 0.00457 -0.00317 0.01025 40 O -0.01241 -0.01729 0.00679 41 O -0.03438 -0.01931 0.02640 42 O -0.01997 -0.03215 0.00716 43 O 0.02369 -0.00837 0.01007 44 O -0.00040 0.00804 1.36691 45 O -0.00162 -0.00737 1.36350 46 O 0.00237 0.00092 1.37560 47 Ru 0.00132 0.01294 1.69742 48 Ru -0.00166 0.00092 -2.31533 49 Ru -0.00272 -0.08043 0.37514 50 Ru 0.01793 -0.00231 -0.37710 51 Ru -0.01221 0.01097 0.00313 52 Ru -0.01255 0.01424 0.01270 53 Ru -0.01270 0.02443 0.03936 54 Ru -0.01273 0.02837 -0.02038 55 Ru 0.00142 -0.01264 1.69768 56 Ru -0.00111 0.01780 -2.28939 57 Ru 0.00324 0.07394 0.37798 58 Ru 0.01407 0.07059 -0.36075 59 Ru -0.00005 0.00021 0.02500 60 Ru -0.00634 -0.01472 0.04537 61 Ru -0.01738 -0.01253 0.03009 62 Ru -0.00210 -0.00038 1.71628 63 Ru -0.00861 -0.01838 -2.29533 64 Ru -0.01766 0.00344 0.37556 65 Ru 0.01695 -0.06694 -0.35971 66 Ru 0.00210 -0.00781 0.00003 67 Ru 0.00240 -0.00135 0.01753 68 Ru -0.03898 -0.01590 -0.03588 69 O -0.01064 -0.02076 0.08265 70 O -0.01639 -0.01234 -0.03649 71 O 0.01472 -0.00531 -0.03222 72 O 0.05057 -0.00011 0.00209 73 Ni 0.00055 0.02424 -0.03257 74 Ni 0.00329 -0.00955 -0.02087 75 O -0.04135 0.03329 -0.00216 76 H -0.01960 0.01465 -0.14708 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191780 -0.001017 20.172840 ( 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 0.008895 0.032040 23.352986 ( 0.0000, 0.0000, 0.0000) 9 O 3.180675 0.015690 22.706952 ( 0.0000, 0.0000, 0.0000) 10 O 1.234595 1.553066 21.408358 ( 0.0000, 0.0000, 0.0000) 11 O 5.144188 1.552413 21.416529 ( 0.0000, 0.0000, 0.0000) 12 O -0.004064 0.076477 25.795504 ( 0.0000, 0.0000, 0.0000) 13 O 4.425809 1.556752 24.659631 ( 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 3.191333 3.107787 20.173304 ( 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 0.009804 3.072310 23.351490 ( 0.0000, 0.0000, 0.0000) 23 O 3.181898 3.088531 22.705911 ( 0.0000, 0.0000, 0.0000) 24 O 1.242109 4.651456 21.412242 ( 0.0000, 0.0000, 0.0000) 25 O 5.137861 4.650544 21.417099 ( 0.0000, 0.0000, 0.0000) 26 O 0.009014 3.030495 25.795731 ( 0.0000, 0.0000, 0.0000) 27 O 4.425275 4.629100 24.569232 ( 0.0000, 0.0000, 0.0000) 28 O 1.973170 4.672983 24.631403 ( 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 3.191413 6.216859 20.173545 ( 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 0.016132 6.218968 23.317318 ( 0.0000, 0.0000, 0.0000) 38 O 3.183105 6.215683 22.684089 ( 0.0000, 0.0000, 0.0000) 39 O 1.242155 7.781967 21.412117 ( 0.0000, 0.0000, 0.0000) 40 O 5.136798 7.782861 21.415908 ( 0.0000, 0.0000, 0.0000) 41 O -0.060678 6.211155 25.685853 ( 0.0000, 0.0000, 0.0000) 42 O 4.420754 7.803229 24.566449 ( 0.0000, 0.0000, 0.0000) 43 O 1.972714 7.773542 24.663522 ( 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 -0.006752 -0.004573 21.431877 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184184 1.551899 21.456780 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205235 -0.027715 24.885892 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005531 1.552028 24.700830 ( 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 -0.007270 3.110843 21.430581 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188375 4.651754 21.442253 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.212905 3.141819 24.871277 ( 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 -0.009631 6.217008 21.449645 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.189791 7.783620 21.444504 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.188243 6.220513 24.685743 ( 0.0000, 0.0000, 0.0000) 69 O 3.412032 6.176804 26.580860 ( 0.0000, 0.0000, 0.0000) 70 O 3.218087 3.081806 26.564490 ( 0.0000, 0.0000, 0.0000) 71 O 3.239485 0.028858 26.578570 ( 0.0000, 0.0000, 0.0000) 72 O 1.983679 1.550329 24.670000 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.004780 7.758483 24.568680 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.003733 4.673426 24.564541 ( 0.0000, 0.0000, 1.1000) 75 O 2.282065 6.242297 27.421193 ( 0.0000, 0.0000, 0.0000) 76 H 2.716076 6.153243 28.302187 ( 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 20:43:05 -3.41 +inf -537.281673 3 1 +0.0000 iter: 2 20:44:06 -2.05 -1.98 -562.558485 4 1 -0.0000 iter: 3 20:45:06 -2.43 -1.42 -536.643943 4 1 +0.0000 iter: 4 20:46:11 -2.80 -2.17 -535.845177 3 1 +0.0000 iter: 5 20:47:13 -3.15 -2.83 -535.818829 3 1 +0.0000 iter: 6 20:48:15 -4.18 -2.94 -535.803107 3 1 +0.0000 iter: 7 20:49:16 -4.60 -3.36 -535.799775 3 1 +0.0000 iter: 8 20:50:17 -4.76 -3.48 -535.796414 3 1 -0.0000 iter: 9 20:51:18 -5.39 -3.66 -535.795570 3 1 +0.0000 iter: 10 20:52:19 -5.86 -3.85 -535.795327 2 1 +0.0000 iter: 11 20:53:21 -6.08 -3.94 -535.795566 2 1 +0.0000 iter: 12 20:54:22 -6.84 -3.80 -535.795331 2 1 +0.0000 iter: 13 20:55:22 -6.81 -4.00 -535.795434 2 1 +0.0000 Converged after 13 iterations. Dipole moment: (-56.508685, -58.008318, -0.017731) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000021) 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, -0.000002) 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, 0.000015) 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, -0.000000) 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, -0.000001) 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, -0.000000) 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, -0.000009) 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, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, -0.000006) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, 0.000002) 51 Ru ( 0.000000, 0.000000, -0.000012) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, 0.000068) 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, -0.000012) 60 Ru ( 0.000000, 0.000000, -0.000002) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, -0.000007) 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, 0.000003) 67 Ru ( 0.000000, 0.000000, -0.000002) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, 0.000000) 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, -0.000012) 74 Ni ( 0.000000, 0.000000, -0.000011) 75 O ( 0.000000, 0.000000, 0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +396.477549 Potential: -560.216505 External: +0.000000 XC: -397.178933 Entropy (-ST): -0.420826 Local: +25.332867 -------------------------- Free energy: -536.005847 Extrapolated: -535.795434 Dipole-layer corrected work functions: 5.707109, 5.760905 eV Spin contamination: 0.000118 electrons Fermi level: -5.73401 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.80661 0.27010 -5.80661 0.27010 0 347 -5.79248 0.25435 -5.79248 0.25435 0 348 -5.78791 0.24871 -5.78790 0.24870 0 349 -5.68008 0.08459 -5.68008 0.08459 1 346 -5.82335 0.28551 -5.82335 0.28551 1 347 -5.80125 0.26442 -5.80125 0.26442 1 348 -5.72375 0.14964 -5.72375 0.14964 1 349 -5.69242 0.10109 -5.69242 0.10109 No gap Forces in eV/Ang: 0 O -0.00433 0.03943 -0.36395 1 O 0.00247 -0.00418 0.47397 2 O -0.45663 -0.00029 -0.68798 3 O 0.45916 0.00055 -0.68691 4 O -0.01444 0.01326 -0.03421 5 O -0.02632 0.06697 0.33297 6 O 0.01086 0.00172 -0.02312 7 O -0.01293 -0.00084 -0.04254 8 O -0.00368 -0.01455 -0.01292 9 O -0.00589 0.01401 -0.03089 10 O 0.01340 0.00163 -0.01931 11 O -0.01048 -0.00597 -0.02369 12 O -0.01872 -0.03097 0.02286 13 O -0.02307 0.01940 0.00231 14 O -0.00242 -0.04171 -0.36426 15 O -0.00167 0.00350 0.47262 16 O -0.46659 -0.00301 -0.69660 17 O 0.46641 -0.00415 -0.69428 18 O -0.00978 -0.01198 0.00165 19 O -0.02636 -0.07238 0.31410 20 O -0.01624 -0.01826 -0.03843 21 O 0.01462 -0.01390 -0.05662 22 O -0.00311 0.01360 -0.00053 23 O 0.00279 -0.00831 -0.04266 24 O -0.01416 0.01930 -0.00067 25 O 0.00965 0.01606 -0.00905 26 O -0.01994 0.00426 -0.02774 27 O 0.10981 0.07491 0.00278 28 O -0.00993 0.01928 -0.01542 29 O -0.00515 0.00053 -0.35528 30 O 0.00231 -0.00176 0.50893 31 O -0.46573 0.00348 -0.69623 32 O 0.46774 0.00354 -0.69423 33 O -0.01393 0.00654 0.01217 34 O -0.01662 -0.00322 0.57107 35 O -0.01791 0.01504 -0.04003 36 O 0.01371 0.01339 -0.05747 37 O -0.00038 -0.02828 -0.08361 38 O 0.03770 0.00693 -0.06703 39 O 0.00980 -0.00465 0.00093 40 O 0.03575 0.00140 -0.00673 41 O -0.03835 0.05328 0.01383 42 O 0.08074 -0.07265 -0.00184 43 O -0.00539 -0.01128 -0.00662 44 O -0.00028 0.00814 1.37848 45 O -0.00148 -0.00726 1.37509 46 O 0.00250 0.00071 1.38678 47 Ru 0.00135 0.01299 1.67595 48 Ru -0.00183 0.00068 -2.31290 49 Ru -0.00394 -0.07969 0.38115 50 Ru 0.01838 0.00067 -0.37653 51 Ru -0.00915 -0.00004 -0.00047 52 Ru -0.00681 0.00527 0.00392 53 Ru -0.01270 0.02192 0.05792 54 Ru -0.00547 0.04906 0.00197 55 Ru 0.00155 -0.01267 1.67600 56 Ru -0.00079 0.01768 -2.28589 57 Ru 0.00284 0.07325 0.38510 58 Ru 0.01413 0.06776 -0.36239 59 Ru 0.00360 0.00357 0.00579 60 Ru -0.00163 0.00198 0.01091 61 Ru -0.02107 -0.02541 0.01162 62 Ru -0.00208 -0.00035 1.69426 63 Ru -0.00877 -0.01808 -2.29174 64 Ru -0.01875 0.00362 0.37878 65 Ru 0.01725 -0.06609 -0.36188 66 Ru -0.00290 -0.00769 0.02559 67 Ru -0.00857 -0.01810 0.00860 68 Ru -0.01204 -0.00203 -0.01619 69 O 0.14186 -0.00116 -0.05376 70 O -0.01359 -0.01445 -0.01589 71 O 0.00059 0.02810 -0.06755 72 O 0.05929 0.01480 0.00092 73 Ni -0.00825 0.00299 -0.01201 74 Ni -0.00551 -0.01065 -0.01285 75 O -0.14913 0.01171 0.26168 76 H -0.04015 0.01981 -0.13840 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.190593 -0.000730 20.170275 ( 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 0.007449 0.032193 23.350412 ( 0.0000, 0.0000, 0.0000) 9 O 3.180287 0.015968 22.707468 ( 0.0000, 0.0000, 0.0000) 10 O 1.235921 1.552962 21.407359 ( 0.0000, 0.0000, 0.0000) 11 O 5.143327 1.552102 21.415160 ( 0.0000, 0.0000, 0.0000) 12 O -0.006360 0.073963 25.795039 ( 0.0000, 0.0000, 0.0000) 13 O 4.422709 1.559185 24.661148 ( 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 3.190772 3.107247 20.173208 ( 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 0.009245 3.074651 23.350254 ( 0.0000, 0.0000, 0.0000) 23 O 3.182044 3.086841 22.704526 ( 0.0000, 0.0000, 0.0000) 24 O 1.242950 4.652612 21.412623 ( 0.0000, 0.0000, 0.0000) 25 O 5.136869 4.653164 21.417628 ( 0.0000, 0.0000, 0.0000) 26 O 0.007176 3.032486 25.795166 ( 0.0000, 0.0000, 0.0000) 27 O 4.427700 4.632987 24.571868 ( 0.0000, 0.0000, 0.0000) 28 O 1.973862 4.673568 24.631410 ( 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 3.190481 6.217362 20.173625 ( 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 0.016803 6.218049 23.315731 ( 0.0000, 0.0000, 0.0000) 38 O 3.185001 6.216714 22.683175 ( 0.0000, 0.0000, 0.0000) 39 O 1.243639 7.781904 21.413105 ( 0.0000, 0.0000, 0.0000) 40 O 5.135250 7.781786 21.416905 ( 0.0000, 0.0000, 0.0000) 41 O -0.067834 6.214622 25.686151 ( 0.0000, 0.0000, 0.0000) 42 O 4.420515 7.797171 24.570024 ( 0.0000, 0.0000, 0.0000) 43 O 1.973737 7.772900 24.663839 ( 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 -0.007604 -0.004155 21.430258 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183022 1.552044 21.458493 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204098 -0.026262 24.887035 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003771 1.549299 24.698661 ( 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 -0.007946 3.110738 21.429657 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187840 4.650584 21.446128 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.211418 3.141964 24.872805 ( 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 -0.009338 6.216980 21.448939 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190029 7.784920 21.447982 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.186499 6.219186 24.687509 ( 0.0000, 0.0000, 0.0000) 69 O 3.410679 6.174544 26.586344 ( 0.0000, 0.0000, 0.0000) 70 O 3.215934 3.080002 26.563772 ( 0.0000, 0.0000, 0.0000) 71 O 3.240625 0.030318 26.577787 ( 0.0000, 0.0000, 0.0000) 72 O 1.989273 1.551731 24.669916 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.005236 7.762153 24.563315 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.003709 4.674856 24.561048 ( 0.0000, 0.0000, 1.1000) 75 O 2.274700 6.248823 27.420552 ( 0.0000, 0.0000, 0.0000) 76 H 2.716472 6.155104 28.297320 ( 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 20:57:38 -2.51 +inf -543.000329 3 1 +0.0000 iter: 2 20:58:39 -1.30 -1.63 -657.261041 36 1 +0.0000 iter: 3 20:59:41 -1.66 -1.16 -539.380575 37 1 -0.0000 iter: 4 21:00:43 -2.13 -1.87 -536.267856 4 1 +0.0000 iter: 5 21:01:43 -2.27 -2.34 -536.153159 3 1 +0.0000 iter: 6 21:02:44 -3.32 -2.31 -535.841787 3 1 +0.0000 iter: 7 21:03:45 -3.80 -2.83 -535.821690 3 1 +0.0000 iter: 8 21:04:46 -3.86 -2.98 -535.804206 3 1 +0.0000 iter: 9 21:05:47 -4.40 -3.03 -535.795798 3 1 +0.0001 iter: 10 21:06:48 -4.65 -3.32 -535.796490 2 1 +0.0000 iter: 11 21:07:49 -4.87 -3.25 -535.794054 3 1 +0.0001 iter: 12 21:08:50 -5.24 -3.47 -535.794007 2 1 +0.0001 iter: 13 21:09:51 -5.37 -3.51 -535.794500 2 1 +0.0001 iter: 14 21:10:52 -5.76 -3.50 -535.793870 2 1 +0.0001 iter: 15 21:11:53 -5.63 -3.61 -535.794253 2 1 +0.0002 iter: 16 21:12:54 -5.49 -3.55 -535.793782 2 1 +0.0000 iter: 17 21:13:55 -5.60 -3.61 -535.793201 2 1 +0.0000 iter: 18 21:14:56 -5.50 -3.71 -535.793500 3 1 +0.0001 iter: 19 21:15:57 -5.78 -3.46 -535.792761 3 1 +0.0001 iter: 20 21:16:57 -6.26 -3.83 -535.792400 2 1 +0.0001 iter: 21 21:17:58 -6.01 -4.07 -535.792273 2 1 +0.0000 Converged after 21 iterations. Dipole moment: (-55.611276, -58.162704, -0.020528) |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, 0.000001) 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, 0.000001) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000013) 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, 0.000001) 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, 0.000001) 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, -0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 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, 0.000000) 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, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, 0.000002) 45 O ( 0.000000, 0.000000, 0.000001) 46 O ( 0.000000, 0.000000, 0.000002) 47 Ru ( 0.000000, 0.000000, -0.000004) 48 Ru ( 0.000000, 0.000000, 0.000004) 49 Ru ( 0.000000, 0.000000, -0.000002) 50 Ru ( 0.000000, 0.000000, 0.000003) 51 Ru ( 0.000000, 0.000000, -0.000013) 52 Ru ( 0.000000, 0.000000, 0.000012) 53 Ru ( 0.000000, 0.000000, -0.000003) 54 Ru ( 0.000000, 0.000000, 0.000061) 55 Ru ( 0.000000, 0.000000, -0.000003) 56 Ru ( 0.000000, 0.000000, 0.000005) 57 Ru ( 0.000000, 0.000000, -0.000002) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, -0.000013) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, -0.000003) 62 Ru ( 0.000000, 0.000000, -0.000007) 63 Ru ( 0.000000, 0.000000, 0.000008) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, 0.000004) 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, -0.000003) 71 O ( 0.000000, 0.000000, -0.000002) 72 O ( 0.000000, 0.000000, 0.000001) 73 Ni ( 0.000000, 0.000000, -0.000014) 74 Ni ( 0.000000, 0.000000, -0.000013) 75 O ( 0.000000, 0.000000, 0.000000) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +396.166061 Potential: -559.963240 External: +0.000000 XC: -397.111388 Entropy (-ST): -0.422315 Local: +25.327452 -------------------------- Free energy: -536.003430 Extrapolated: -535.792273 Dipole-layer corrected work functions: 5.703948, 5.766230 eV Spin contamination: 0.000123 electrons Fermi level: -5.73509 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.80674 0.26913 -5.80674 0.26912 0 347 -5.79305 0.25373 -5.79304 0.25372 0 348 -5.78972 0.24963 -5.78972 0.24962 0 349 -5.68312 0.08708 -5.68312 0.08709 1 346 -5.82582 0.28664 -5.82582 0.28664 1 347 -5.79988 0.26171 -5.79988 0.26171 1 348 -5.72290 0.14644 -5.72290 0.14645 1 349 -5.69361 0.10124 -5.69361 0.10124 No gap Forces in eV/Ang: 0 O -0.00452 0.03983 -0.34613 1 O 0.00379 -0.00430 0.47522 2 O -0.46000 -0.00050 -0.67883 3 O 0.46259 0.00038 -0.67756 4 O 0.01032 -0.00074 0.05440 5 O -0.03034 0.06118 0.31284 6 O 0.01238 0.00305 -0.02825 7 O -0.01479 0.00091 -0.05080 8 O 0.00301 0.01206 0.00034 9 O 0.00888 0.00439 0.02567 10 O -0.06011 0.00187 0.01769 11 O -0.00880 0.00191 0.01050 12 O 0.01018 0.00283 0.00735 13 O 0.05821 -0.02919 -0.00467 14 O -0.00212 -0.04270 -0.34609 15 O -0.00123 0.00430 0.47243 16 O -0.47026 -0.00279 -0.68727 17 O 0.46992 -0.00413 -0.68459 18 O 0.00048 0.01468 0.02543 19 O -0.02974 -0.07068 0.30765 20 O -0.01776 -0.01804 -0.04132 21 O 0.01593 -0.01338 -0.06172 22 O -0.00332 -0.04426 0.01900 23 O 0.00755 0.03516 0.05164 24 O -0.04206 -0.02063 0.00901 25 O 0.03509 -0.04502 -0.01045 26 O 0.01171 -0.05940 -0.07462 27 O -0.04772 -0.07993 -0.00834 28 O -0.04475 -0.01168 0.00027 29 O -0.00536 0.00117 -0.33728 30 O 0.00263 -0.00241 0.50830 31 O -0.46896 0.00358 -0.68702 32 O 0.47114 0.00360 -0.68456 33 O -0.00286 -0.00709 0.04337 34 O -0.01583 0.00372 0.55699 35 O -0.01751 0.01384 -0.04596 36 O 0.01219 0.01137 -0.06744 37 O 0.01197 0.03515 -0.03676 38 O -0.02357 -0.01984 0.03200 39 O -0.04154 0.00792 0.01143 40 O 0.07176 0.02581 -0.01002 41 O 0.05808 0.03344 -0.03879 42 O -0.00738 0.10947 -0.02584 43 O -0.03924 0.03091 0.01676 44 O -0.00053 0.00815 1.35556 45 O -0.00183 -0.00649 1.35266 46 O 0.00140 0.00012 1.36329 47 Ru 0.00141 0.01300 1.72227 48 Ru -0.00225 -0.00011 -2.32426 49 Ru -0.00436 -0.08155 0.35928 50 Ru 0.01841 0.00289 -0.39024 51 Ru 0.01039 -0.01816 -0.00802 52 Ru 0.02446 -0.03297 -0.06470 53 Ru 0.05458 -0.09949 -0.05865 54 Ru 0.04342 0.18063 0.02670 55 Ru 0.00162 -0.01282 1.72221 56 Ru -0.00017 0.01819 -2.29786 57 Ru 0.00368 0.07398 0.38518 58 Ru 0.01445 0.06710 -0.36884 59 Ru 0.00923 0.02938 0.01714 60 Ru 0.01239 0.03533 -0.07819 61 Ru 0.08296 0.07519 -0.09631 62 Ru -0.00231 -0.00024 1.74210 63 Ru -0.00875 -0.01793 -2.30436 64 Ru -0.01976 0.00391 0.39321 65 Ru 0.01836 -0.06888 -0.36956 66 Ru -0.00051 0.01001 -0.00841 67 Ru -0.01097 -0.01539 -0.08824 68 Ru 0.06643 0.01809 0.00601 69 O -0.03939 -0.01995 -0.10470 70 O -0.01406 0.01682 0.09746 71 O 0.00030 0.00444 0.04699 72 O -0.19489 -0.02244 -0.00255 73 Ni -0.00667 -0.09148 0.08214 74 Ni 0.00233 -0.01507 0.07258 75 O 0.06212 0.00368 0.14546 76 H -0.11754 0.02860 -0.10452 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191331 -0.000983 20.171915 ( 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 0.008257 0.032039 23.351879 ( 0.0000, 0.0000, 0.0000) 9 O 3.180478 0.015739 22.707095 ( 0.0000, 0.0000, 0.0000) 10 O 1.234936 1.552935 21.407962 ( 0.0000, 0.0000, 0.0000) 11 O 5.143786 1.552269 21.416011 ( 0.0000, 0.0000, 0.0000) 12 O -0.004847 0.075131 25.795417 ( 0.0000, 0.0000, 0.0000) 13 O 4.424594 1.557647 24.660276 ( 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 3.191149 3.107597 20.173421 ( 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 0.009590 3.073205 23.351040 ( 0.0000, 0.0000, 0.0000) 23 O 3.181846 3.087928 22.705175 ( 0.0000, 0.0000, 0.0000) 24 O 1.242273 4.651965 21.412464 ( 0.0000, 0.0000, 0.0000) 25 O 5.137607 4.651592 21.417372 ( 0.0000, 0.0000, 0.0000) 26 O 0.008537 3.031049 25.795295 ( 0.0000, 0.0000, 0.0000) 27 O 4.426220 4.630553 24.570060 ( 0.0000, 0.0000, 0.0000) 28 O 1.973190 4.673242 24.631407 ( 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 3.190976 6.217104 20.173593 ( 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 0.016107 6.218549 23.316669 ( 0.0000, 0.0000, 0.0000) 38 O 3.183678 6.216006 22.683750 ( 0.0000, 0.0000, 0.0000) 39 O 1.242599 7.781904 21.412680 ( 0.0000, 0.0000, 0.0000) 40 O 5.136379 7.782428 21.416345 ( 0.0000, 0.0000, 0.0000) 41 O -0.063460 6.212291 25.686271 ( 0.0000, 0.0000, 0.0000) 42 O 4.420769 7.800890 24.567748 ( 0.0000, 0.0000, 0.0000) 43 O 1.972815 7.773290 24.663784 ( 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 -0.007138 -0.004552 21.431268 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183778 1.551772 21.457169 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204969 -0.027336 24.886524 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004981 1.551882 24.700023 ( 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 -0.007459 3.110959 21.430283 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188187 4.651415 21.443538 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.212504 3.142010 24.871397 ( 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 -0.009540 6.217010 21.449634 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.189734 7.784005 21.445519 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.187672 6.219921 24.686342 ( 0.0000, 0.0000, 0.0000) 69 O 3.411919 6.176028 26.582946 ( 0.0000, 0.0000, 0.0000) 70 O 3.217008 3.081138 26.564292 ( 0.0000, 0.0000, 0.0000) 71 O 3.240168 0.029144 26.578243 ( 0.0000, 0.0000, 0.0000) 72 O 1.985593 1.550719 24.669962 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.005088 7.759377 24.567000 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.003801 4.673717 24.563501 ( 0.0000, 0.0000, 1.1000) 75 O 2.279311 6.244619 27.421990 ( 0.0000, 0.0000, 0.0000) 76 H 2.715970 6.154164 28.299195 ( 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 21:20:15 -2.94 +inf -537.447951 3 1 +0.0000 iter: 2 21:21:16 -2.10 -2.00 -564.000069 3 1 -0.0000 iter: 3 21:22:17 -2.17 -1.40 -536.452920 4 1 +0.0000 iter: 4 21:23:18 -3.30 -2.20 -535.857768 3 1 +0.0000 iter: 5 21:24:19 -4.11 -2.76 -535.829299 3 1 +0.0000 iter: 6 21:25:21 -4.23 -2.94 -535.843549 3 1 +0.0000 iter: 7 21:26:23 -4.35 -2.76 -535.812888 3 1 +0.0000 iter: 8 21:27:24 -4.57 -3.14 -535.800091 3 1 +0.0000 iter: 9 21:28:24 -4.72 -3.40 -535.797563 2 1 +0.0000 iter: 10 21:29:25 -5.14 -3.53 -535.797631 2 1 +0.0001 iter: 11 21:30:25 -5.56 -3.41 -535.796687 2 1 +0.0001 iter: 12 21:31:26 -5.92 -3.60 -535.796368 2 1 +0.0001 iter: 13 21:32:26 -5.80 -3.68 -535.796295 2 1 +0.0001 iter: 14 21:33:28 -5.97 -3.75 -535.796145 2 1 +0.0001 iter: 15 21:34:30 -6.05 -3.83 -535.796353 2 1 +0.0001 iter: 16 21:35:31 -6.08 -3.73 -535.796005 2 1 +0.0000 iter: 17 21:36:31 -6.32 -3.90 -535.795942 2 1 -0.0000 iter: 18 21:37:32 -6.28 -3.90 -535.795697 3 1 +0.0000 iter: 19 21:38:33 -6.35 -4.04 -535.795673 2 1 -0.0000 Converged after 19 iterations. Dipole moment: (-56.158328, -57.994364, -0.020743) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000020) 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, -0.000000) 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, -0.000002) 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, 0.000016) 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, -0.000002) 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, 0.000015) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 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, -0.000004) 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, -0.000007) 48 Ru ( 0.000000, 0.000000, -0.000008) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, 0.000004) 51 Ru ( 0.000000, 0.000000, -0.000014) 52 Ru ( 0.000000, 0.000000, 0.000005) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, 0.000070) 55 Ru ( 0.000000, 0.000000, -0.000006) 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, -0.000014) 60 Ru ( 0.000000, 0.000000, -0.000002) 61 Ru ( 0.000000, 0.000000, -0.000001) 62 Ru ( 0.000000, 0.000000, -0.000011) 63 Ru ( 0.000000, 0.000000, -0.000009) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, 0.000003) 67 Ru ( 0.000000, 0.000000, -0.000002) 68 Ru ( 0.000000, 0.000000, -0.000001) 69 O ( 0.000000, 0.000000, -0.000000) 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, -0.000013) 74 Ni ( 0.000000, 0.000000, -0.000013) 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: +396.817462 Potential: -560.547622 External: +0.000000 XC: -397.185999 Entropy (-ST): -0.421531 Local: +25.331251 -------------------------- Free energy: -536.006438 Extrapolated: -535.795673 Dipole-layer corrected work functions: 5.703742, 5.766674 eV Spin contamination: 0.000150 electrons Fermi level: -5.73521 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.80745 0.26973 -5.80745 0.26973 0 347 -5.79340 0.25401 -5.79341 0.25402 0 348 -5.78903 0.24860 -5.78902 0.24860 0 349 -5.68205 0.08557 -5.68205 0.08557 1 346 -5.82498 0.28587 -5.82498 0.28587 1 347 -5.80169 0.26359 -5.80169 0.26360 1 348 -5.72424 0.14846 -5.72424 0.14847 1 349 -5.69362 0.10109 -5.69362 0.10109 No gap Forces in eV/Ang: 0 O -0.00407 0.03964 -0.34446 1 O 0.00317 -0.00417 0.47825 2 O -0.45422 -0.00033 -0.68513 3 O 0.45669 0.00055 -0.68391 4 O 0.00114 -0.00103 0.02780 5 O -0.02671 0.06687 0.31398 6 O 0.01228 0.00203 -0.02160 7 O -0.01481 -0.00061 -0.04039 8 O 0.00287 0.00478 -0.00008 9 O -0.00449 0.01491 0.00299 10 O -0.02838 0.00173 -0.00005 11 O -0.01092 0.00188 0.00087 12 O -0.00058 0.00865 0.00981 13 O 0.01600 -0.01886 -0.00020 14 O -0.00202 -0.04145 -0.34495 15 O -0.00121 0.00403 0.47389 16 O -0.46416 -0.00283 -0.69345 17 O 0.46392 -0.00412 -0.69105 18 O -0.00287 0.00933 0.01497 19 O -0.02623 -0.07354 0.31275 20 O -0.01548 -0.01769 -0.03838 21 O 0.01351 -0.01338 -0.05640 22 O -0.00346 -0.02278 0.01979 23 O -0.00397 0.00802 0.02785 24 O -0.02629 -0.01416 0.00537 25 O 0.01855 -0.02427 -0.00202 26 O -0.00209 -0.02789 -0.03381 27 O 0.00549 -0.03215 -0.00167 28 O -0.03011 -0.00029 -0.00101 29 O -0.00499 0.00016 -0.33580 30 O 0.00260 -0.00223 0.50937 31 O -0.46312 0.00341 -0.69320 32 O 0.46524 0.00347 -0.69109 33 O -0.00243 -0.00429 0.02670 34 O -0.01698 -0.00189 0.56064 35 O -0.01656 0.01439 -0.03913 36 O 0.01174 0.01283 -0.05734 37 O -0.01218 0.01588 -0.02527 38 O -0.00052 -0.00934 0.00461 39 O -0.02028 0.00375 0.00232 40 O 0.04566 0.00852 -0.00689 41 O 0.01282 0.01028 -0.02106 42 O 0.01370 0.04979 -0.00987 43 O -0.01464 0.00146 0.00802 44 O -0.00047 0.00813 1.36494 45 O -0.00161 -0.00713 1.36202 46 O 0.00203 0.00066 1.37341 47 Ru 0.00132 0.01287 1.70105 48 Ru -0.00183 0.00041 -2.31533 49 Ru -0.00495 -0.08080 0.37779 50 Ru 0.01880 0.00065 -0.36836 51 Ru -0.00460 0.00136 -0.00609 52 Ru -0.00607 0.00297 -0.00028 53 Ru 0.00338 0.00353 0.00389 54 Ru -0.00475 0.02715 0.00745 55 Ru 0.00143 -0.01261 1.70090 56 Ru -0.00082 0.01785 -2.28854 57 Ru 0.00212 0.07332 0.38791 58 Ru 0.01457 0.06723 -0.35392 59 Ru 0.00053 0.00741 0.01274 60 Ru -0.00262 0.00493 0.00909 61 Ru 0.00661 -0.01044 0.00896 62 Ru -0.00217 -0.00032 1.72046 63 Ru -0.00877 -0.01807 -2.29474 64 Ru -0.01942 0.00441 0.38848 65 Ru 0.01776 -0.06633 -0.35432 66 Ru -0.00257 -0.00552 0.00359 67 Ru -0.00151 -0.01019 0.00254 68 Ru 0.01474 0.00124 0.01356 69 O 0.01908 -0.01837 -0.05045 70 O -0.00468 -0.00403 0.00951 71 O 0.00067 0.01323 -0.00473 72 O -0.09241 -0.01366 -0.00164 73 Ni -0.00336 -0.01324 0.01721 74 Ni 0.00062 -0.00328 0.01660 75 O -0.01723 0.01562 0.03507 76 H -0.03627 0.00741 -0.02625 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191578 -0.001059 20.172608 ( 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 0.008571 0.031967 23.352319 ( 0.0000, 0.0000, 0.0000) 9 O 3.180429 0.015917 22.706842 ( 0.0000, 0.0000, 0.0000) 10 O 1.234293 1.552993 21.408059 ( 0.0000, 0.0000, 0.0000) 11 O 5.143691 1.552400 21.416262 ( 0.0000, 0.0000, 0.0000) 12 O -0.004487 0.075698 25.795545 ( 0.0000, 0.0000, 0.0000) 13 O 4.425309 1.556880 24.660054 ( 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 3.191201 3.107854 20.173605 ( 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 0.009662 3.072582 23.351569 ( 0.0000, 0.0000, 0.0000) 23 O 3.181679 3.088380 22.705779 ( 0.0000, 0.0000, 0.0000) 24 O 1.241787 4.651548 21.412444 ( 0.0000, 0.0000, 0.0000) 25 O 5.137987 4.650779 21.417255 ( 0.0000, 0.0000, 0.0000) 26 O 0.008773 3.030283 25.794965 ( 0.0000, 0.0000, 0.0000) 27 O 4.425772 4.629339 24.569500 ( 0.0000, 0.0000, 0.0000) 28 O 1.972764 4.673282 24.631335 ( 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 3.191111 6.216987 20.173876 ( 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 0.015769 6.218999 23.316460 ( 0.0000, 0.0000, 0.0000) 38 O 3.183231 6.215687 22.684101 ( 0.0000, 0.0000, 0.0000) 39 O 1.242100 7.781959 21.412372 ( 0.0000, 0.0000, 0.0000) 40 O 5.137269 7.782704 21.415906 ( 0.0000, 0.0000, 0.0000) 41 O -0.061778 6.211681 25.686121 ( 0.0000, 0.0000, 0.0000) 42 O 4.420970 7.802747 24.566799 ( 0.0000, 0.0000, 0.0000) 43 O 1.972542 7.773296 24.663886 ( 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 -0.007094 -0.004550 21.431431 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183827 1.551861 21.456889 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204978 -0.027428 24.886413 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005127 1.552321 24.700318 ( 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 -0.007334 3.111016 21.430520 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188212 4.651614 21.443061 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.212647 3.141616 24.871331 ( 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 -0.009630 6.216884 21.449798 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.189660 7.783642 21.445042 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.188090 6.220219 24.686097 ( 0.0000, 0.0000, 0.0000) 69 O 3.412318 6.176245 26.581578 ( 0.0000, 0.0000, 0.0000) 70 O 3.217233 3.081448 26.564303 ( 0.0000, 0.0000, 0.0000) 71 O 3.240013 0.028941 26.578141 ( 0.0000, 0.0000, 0.0000) 72 O 1.983390 1.550215 24.670027 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.005116 7.758666 24.568157 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.003871 4.673340 24.564257 ( 0.0000, 0.0000, 1.1000) 75 O 2.280914 6.243772 27.422707 ( 0.0000, 0.0000, 0.0000) 76 H 2.715358 6.153985 28.300071 ( 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 21:40:50 -3.31 +inf -537.726638 2 1 -0.0000 iter: 2 21:41:52 -1.92 -1.92 -571.037921 4 1 -0.0000 iter: 3 21:42:53 -2.33 -1.36 -537.161450 4 1 +0.0000 iter: 4 21:43:53 -2.70 -2.08 -535.955503 4 1 +0.0000 iter: 5 21:44:54 -2.77 -2.55 -535.970677 3 1 -0.0000 iter: 6 21:45:55 -3.97 -2.46 -535.810567 3 1 -0.0000 iter: 7 21:46:55 -4.74 -3.20 -535.808597 3 1 -0.0000 iter: 8 21:47:57 -4.73 -3.26 -535.801632 3 1 -0.0000 iter: 9 21:48:59 -5.02 -3.32 -535.798038 2 1 +0.0000 iter: 10 21:50:00 -5.15 -3.58 -535.798610 2 1 +0.0000 iter: 11 21:51:01 -5.58 -3.33 -535.796279 2 1 +0.0001 iter: 12 21:52:02 -5.81 -3.62 -535.795932 2 1 +0.0001 iter: 13 21:53:04 -5.69 -3.76 -535.795932 2 1 +0.0001 iter: 14 21:54:05 -6.28 -3.92 -535.795850 2 1 +0.0001 iter: 15 21:55:06 -6.20 -3.89 -535.795869 2 1 +0.0001 iter: 16 21:56:06 -6.45 -4.04 -535.795812 2 1 +0.0001 Converged after 16 iterations. Dipole moment: (-56.307572, -58.006441, -0.019452) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000091) 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, 0.000000) 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, 0.000011) 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, -0.000000) 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, 0.000011) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 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, -0.000001) 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, -0.000007) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 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, -0.000001) 48 Ru ( 0.000000, 0.000000, 0.000012) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, 0.000002) 51 Ru ( 0.000000, 0.000000, -0.000010) 52 Ru ( 0.000000, 0.000000, 0.000001) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, 0.000050) 55 Ru ( 0.000000, 0.000000, -0.000001) 56 Ru ( 0.000000, 0.000000, 0.000015) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, -0.000010) 60 Ru ( 0.000000, 0.000000, -0.000003) 61 Ru ( 0.000000, 0.000000, 0.000001) 62 Ru ( 0.000000, 0.000000, -0.000004) 63 Ru ( 0.000000, 0.000000, 0.000016) 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, 0.000001) 69 O ( 0.000000, 0.000000, 0.000001) 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, -0.000008) 74 Ni ( 0.000000, 0.000000, -0.000007) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +396.502237 Potential: -560.218877 External: +0.000000 XC: -397.198317 Entropy (-ST): -0.421122 Local: +25.329706 -------------------------- Free energy: -536.006374 Extrapolated: -535.795812 Dipole-layer corrected work functions: 5.706643, 5.765660 eV Spin contamination: 0.000082 electrons Fermi level: -5.73615 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.80850 0.26984 -5.80849 0.26983 0 347 -5.79436 0.25403 -5.79435 0.25402 0 348 -5.79077 0.24961 -5.79077 0.24961 0 349 -5.68292 0.08547 -5.68292 0.08548 1 346 -5.82598 0.28591 -5.82598 0.28591 1 347 -5.80246 0.26340 -5.80244 0.26339 1 348 -5.72523 0.14854 -5.72523 0.14854 1 349 -5.69436 0.10080 -5.69435 0.10079 No gap Forces in eV/Ang: 0 O -0.00412 0.04003 -0.35296 1 O 0.00281 -0.00433 0.47747 2 O -0.45729 -0.00028 -0.68845 3 O 0.45986 0.00057 -0.68733 4 O -0.00306 0.00056 0.01688 5 O -0.02771 0.06725 0.32087 6 O 0.01222 0.00208 -0.02321 7 O -0.01453 -0.00040 -0.04309 8 O 0.00097 0.00883 -0.00324 9 O -0.00664 0.01482 -0.01012 10 O -0.01634 0.00298 -0.00612 11 O -0.01396 0.00051 -0.00517 12 O -0.00397 0.00934 0.00698 13 O 0.00355 -0.01227 -0.00788 14 O -0.00229 -0.04206 -0.35373 15 O -0.00145 0.00406 0.47296 16 O -0.46721 -0.00292 -0.69705 17 O 0.46700 -0.00417 -0.69464 18 O -0.00494 0.00716 0.01102 19 O -0.02725 -0.07238 0.31603 20 O -0.01530 -0.01809 -0.03937 21 O 0.01344 -0.01380 -0.05816 22 O -0.00221 -0.01082 0.01424 23 O -0.00609 0.00678 0.01542 24 O -0.01889 -0.00933 0.00177 25 O 0.01161 -0.01687 -0.00357 26 O -0.00607 -0.01244 -0.02675 27 O 0.01407 -0.02502 -0.00744 28 O -0.01166 0.00162 -0.00416 29 O -0.00495 0.00035 -0.34415 30 O 0.00261 -0.00197 0.50853 31 O -0.46621 0.00341 -0.69671 32 O 0.46827 0.00351 -0.69460 33 O -0.00486 -0.00269 0.02251 34 O -0.01735 -0.00359 0.56229 35 O -0.01655 0.01466 -0.04078 36 O 0.01197 0.01294 -0.05927 37 O -0.00528 0.01610 -0.03713 38 O 0.00947 -0.00601 -0.00557 39 O -0.01158 0.00231 -0.00227 40 O 0.03923 0.00611 -0.00873 41 O -0.00239 0.01340 -0.01821 42 O 0.01675 0.03585 -0.01381 43 O 0.00372 -0.00426 0.00361 44 O -0.00041 0.00806 1.36416 45 O -0.00148 -0.00719 1.36108 46 O 0.00208 0.00067 1.37284 47 Ru 0.00136 0.01285 1.68958 48 Ru -0.00175 0.00061 -2.32230 49 Ru -0.00331 -0.08022 0.37139 50 Ru 0.01837 0.00043 -0.37619 51 Ru -0.00494 -0.00100 -0.00217 52 Ru -0.00269 -0.00158 -0.00121 53 Ru 0.00045 -0.01393 0.00096 54 Ru 0.00354 0.01201 -0.00752 55 Ru 0.00152 -0.01258 1.68946 56 Ru -0.00091 0.01732 -2.29602 57 Ru 0.00320 0.07398 0.38179 58 Ru 0.01413 0.06817 -0.36049 59 Ru -0.00519 -0.00087 0.00564 60 Ru -0.00185 -0.00239 0.01059 61 Ru -0.00653 0.01816 -0.00405 62 Ru -0.00206 -0.00032 1.70784 63 Ru -0.00884 -0.01775 -2.30183 64 Ru -0.01883 0.00365 0.38050 65 Ru 0.01723 -0.06710 -0.36009 66 Ru 0.00238 0.00319 -0.00397 67 Ru -0.00061 0.00096 0.00022 68 Ru -0.02525 -0.00675 -0.00493 69 O 0.02645 -0.01797 -0.00141 70 O -0.01007 -0.00109 0.00237 71 O -0.00038 0.01199 -0.00699 72 O -0.05615 -0.00870 -0.00425 73 Ni 0.00261 0.00624 -0.00757 74 Ni 0.00504 -0.00433 -0.00066 75 O -0.08104 0.01887 0.01437 76 H 0.00258 0.00491 -0.00353 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191667 -0.001070 20.173175 ( 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 0.008705 0.032004 23.352670 ( 0.0000, 0.0000, 0.0000) 9 O 3.180254 0.016220 22.706465 ( 0.0000, 0.0000, 0.0000) 10 O 1.233678 1.553088 21.408095 ( 0.0000, 0.0000, 0.0000) 11 O 5.143392 1.552539 21.416445 ( 0.0000, 0.0000, 0.0000) 12 O -0.004426 0.075997 25.795472 ( 0.0000, 0.0000, 0.0000) 13 O 4.425715 1.556154 24.659718 ( 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 3.191146 3.108051 20.173819 ( 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 0.009700 3.072163 23.352302 ( 0.0000, 0.0000, 0.0000) 23 O 3.181418 3.088722 22.706429 ( 0.0000, 0.0000, 0.0000) 24 O 1.241230 4.651172 21.412443 ( 0.0000, 0.0000, 0.0000) 25 O 5.138292 4.649992 21.417157 ( 0.0000, 0.0000, 0.0000) 26 O 0.008806 3.029702 25.794220 ( 0.0000, 0.0000, 0.0000) 27 O 4.425500 4.628175 24.569128 ( 0.0000, 0.0000, 0.0000) 28 O 1.972435 4.673584 24.631237 ( 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 3.191117 6.216907 20.174425 ( 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 0.015603 6.219583 23.315814 ( 0.0000, 0.0000, 0.0000) 38 O 3.182991 6.215406 22.684305 ( 0.0000, 0.0000, 0.0000) 39 O 1.241615 7.781980 21.412154 ( 0.0000, 0.0000, 0.0000) 40 O 5.138264 7.782970 21.415511 ( 0.0000, 0.0000, 0.0000) 41 O -0.061075 6.211433 25.685846 ( 0.0000, 0.0000, 0.0000) 42 O 4.421239 7.804347 24.566074 ( 0.0000, 0.0000, 0.0000) 43 O 1.972437 7.772960 24.664041 ( 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 -0.007140 -0.004616 21.431360 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183820 1.551794 21.456841 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204889 -0.027830 24.886440 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005196 1.552442 24.700205 ( 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 -0.007395 3.111011 21.430633 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188173 4.651641 21.443057 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.212557 3.141747 24.871480 ( 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 -0.009681 6.216931 21.449803 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.189595 7.783577 21.444980 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.187930 6.220427 24.685909 ( 0.0000, 0.0000, 0.0000) 69 O 3.412460 6.176063 26.580972 ( 0.0000, 0.0000, 0.0000) 70 O 3.216948 3.081664 26.564089 ( 0.0000, 0.0000, 0.0000) 71 O 3.240071 0.028770 26.577954 ( 0.0000, 0.0000, 0.0000) 72 O 1.981337 1.549694 24.669857 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.005110 7.758442 24.568449 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.003859 4.673165 24.564458 ( 0.0000, 0.0000, 1.1000) 75 O 2.281364 6.243776 27.423227 ( 0.0000, 0.0000, 0.0000) 76 H 2.715013 6.154131 28.301013 ( 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 21:58:23 -3.68 +inf -536.635942 3 1 +0.0001 iter: 2 21:59:24 -2.33 -2.10 -550.996466 4 1 -0.0000 iter: 3 22:00:26 -2.67 -1.54 -536.399364 4 1 +0.0001 iter: 4 22:01:27 -2.89 -2.23 -535.818859 3 1 +0.0001 iter: 5 22:02:28 -3.38 -3.04 -535.806481 3 1 +0.0001 iter: 6 22:03:29 -4.35 -3.14 -535.799937 3 1 +0.0001 iter: 7 22:04:30 -4.73 -3.56 -535.796834 3 1 +0.0001 iter: 8 22:05:32 -5.09 -3.79 -535.795569 3 1 +0.0001 iter: 9 22:06:34 -5.60 -3.95 -535.795411 2 1 +0.0001 iter: 10 22:07:35 -6.15 -4.04 -535.795790 2 1 +0.0000 Converged after 10 iterations. Dipole moment: (-56.355883, -58.006218, -0.020660) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000019) 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, 0.000001) 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, -0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000011) 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, -0.000002) 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, 0.000011) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 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, -0.000000) 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, -0.000008) 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, -0.000000) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000009) 52 Ru ( 0.000000, 0.000000, 0.000000) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, 0.000047) 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, -0.000009) 60 Ru ( 0.000000, 0.000000, -0.000003) 61 Ru ( 0.000000, 0.000000, 0.000001) 62 Ru ( 0.000000, 0.000000, -0.000005) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, -0.000002) 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, 0.000001) 69 O ( 0.000000, 0.000000, 0.000000) 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, -0.000008) 74 Ni ( 0.000000, 0.000000, -0.000007) 75 O ( 0.000000, 0.000000, 0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +396.518961 Potential: -560.206925 External: +0.000000 XC: -397.220291 Entropy (-ST): -0.420988 Local: +25.322960 -------------------------- Free energy: -536.006284 Extrapolated: -535.795790 Dipole-layer corrected work functions: 5.702700, 5.765381 eV Spin contamination: 0.000091 electrons Fermi level: -5.73404 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.80678 0.27024 -5.80678 0.27024 0 347 -5.79252 0.25436 -5.79252 0.25436 0 348 -5.78695 0.24745 -5.78694 0.24744 0 349 -5.67911 0.08333 -5.67911 0.08333 1 346 -5.82261 0.28488 -5.82261 0.28488 1 347 -5.80238 0.26562 -5.80238 0.26562 1 348 -5.72435 0.15057 -5.72435 0.15057 1 349 -5.69254 0.10122 -5.69254 0.10122 No gap Forces in eV/Ang: 0 O -0.00436 0.04107 -0.34948 1 O 0.00261 -0.00409 0.47663 2 O -0.45176 -0.00026 -0.68799 3 O 0.45419 0.00062 -0.68670 4 O -0.00776 0.00411 0.01428 5 O -0.02703 0.06862 0.32267 6 O 0.01187 0.00206 -0.02128 7 O -0.01428 -0.00053 -0.04051 8 O -0.00315 0.01268 -0.00160 9 O -0.01184 0.01765 -0.02463 10 O -0.00341 0.00613 -0.00897 11 O -0.01898 0.00351 -0.00791 12 O -0.01131 -0.00180 0.01271 13 O -0.01385 -0.01189 -0.01113 14 O -0.00256 -0.04303 -0.35026 15 O -0.00148 0.00385 0.47191 16 O -0.46195 -0.00287 -0.69621 17 O 0.46179 -0.00404 -0.69394 18 O -0.00828 0.00478 0.00821 19 O -0.02629 -0.07319 0.31735 20 O -0.01494 -0.01737 -0.03734 21 O 0.01308 -0.01320 -0.05557 22 O -0.00342 -0.00676 0.01124 23 O -0.01182 0.00096 0.00873 24 O -0.01155 -0.00483 0.00047 25 O 0.00106 -0.01289 0.00007 26 O -0.01509 -0.00314 -0.01221 27 O 0.02330 -0.02301 -0.00599 28 O -0.00367 0.00808 -0.00756 29 O -0.00481 0.00021 -0.34003 30 O 0.00252 -0.00190 0.50981 31 O -0.46100 0.00330 -0.69582 32 O 0.46308 0.00332 -0.69388 33 O -0.00736 -0.00291 0.02590 34 O -0.01731 -0.00501 0.56125 35 O -0.01688 0.01402 -0.03816 36 O 0.01233 0.01252 -0.05594 37 O -0.00637 0.01576 -0.02383 38 O 0.01616 -0.00426 -0.01943 39 O -0.00799 -0.00185 -0.00361 40 O 0.03084 0.00183 -0.00504 41 O -0.01825 0.01117 -0.01048 42 O 0.02148 0.02319 -0.01060 43 O 0.01048 -0.01523 -0.00207 44 O -0.00029 0.00813 1.39165 45 O -0.00161 -0.00729 1.38818 46 O 0.00227 0.00061 1.39993 47 Ru 0.00134 0.01305 1.69631 48 Ru -0.00204 0.00036 -2.29546 49 Ru -0.00338 -0.08096 0.38050 50 Ru 0.01883 0.00033 -0.37693 51 Ru -0.00454 0.00409 0.00425 52 Ru -0.00827 0.00714 0.01095 53 Ru -0.00432 0.00070 -0.00376 54 Ru -0.00561 -0.00122 0.02023 55 Ru 0.00146 -0.01280 1.69638 56 Ru -0.00082 0.01817 -2.26797 57 Ru 0.00265 0.07542 0.38950 58 Ru 0.01426 0.06938 -0.36244 59 Ru -0.00631 -0.00692 0.00866 60 Ru -0.00313 -0.00360 0.01631 61 Ru -0.01397 0.00805 -0.02069 62 Ru -0.00218 -0.00028 1.71523 63 Ru -0.00871 -0.01837 -2.27346 64 Ru -0.01876 0.00357 0.38530 65 Ru 0.01706 -0.06811 -0.36296 66 Ru 0.00467 -0.00021 0.00723 67 Ru 0.00226 -0.00147 0.00491 68 Ru -0.02484 -0.01206 0.00422 69 O 0.03602 -0.01215 0.01071 70 O -0.01954 -0.00873 -0.00026 71 O 0.00273 0.01533 -0.01046 72 O -0.02547 -0.01167 -0.00830 73 Ni 0.00216 0.01292 -0.01580 74 Ni 0.00203 -0.00106 -0.01001 75 O -0.11832 0.02835 -0.03101 76 H 0.01562 0.00692 -0.00939 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191598 -0.000922 20.174015 ( 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 0.008655 0.032166 23.353161 ( 0.0000, 0.0000, 0.0000) 9 O 3.179645 0.017004 22.705300 ( 0.0000, 0.0000, 0.0000) 10 O 1.232598 1.553403 21.407986 ( 0.0000, 0.0000, 0.0000) 11 O 5.142393 1.552946 21.416634 ( 0.0000, 0.0000, 0.0000) 12 O -0.004867 0.075852 25.795152 ( 0.0000, 0.0000, 0.0000) 13 O 4.425828 1.554705 24.659052 ( 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 3.190830 3.108346 20.174217 ( 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 0.009666 3.071655 23.353895 ( 0.0000, 0.0000, 0.0000) 23 O 3.180634 3.089197 22.707731 ( 0.0000, 0.0000, 0.0000) 24 O 1.240148 4.650561 21.412507 ( 0.0000, 0.0000, 0.0000) 25 O 5.138640 4.648544 21.417115 ( 0.0000, 0.0000, 0.0000) 26 O 0.008367 3.028736 25.792377 ( 0.0000, 0.0000, 0.0000) 27 O 4.425260 4.625953 24.568800 ( 0.0000, 0.0000, 0.0000) 28 O 1.971900 4.674665 24.630967 ( 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 3.190901 6.216810 20.175927 ( 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 0.015330 6.220942 23.314223 ( 0.0000, 0.0000, 0.0000) 38 O 3.182790 6.214925 22.684344 ( 0.0000, 0.0000, 0.0000) 39 O 1.240714 7.781908 21.411780 ( 0.0000, 0.0000, 0.0000) 40 O 5.140241 7.783392 21.414800 ( 0.0000, 0.0000, 0.0000) 41 O -0.061134 6.211394 25.685357 ( 0.0000, 0.0000, 0.0000) 42 O 4.421895 7.807026 24.565055 ( 0.0000, 0.0000, 0.0000) 43 O 1.972392 7.771733 24.664438 ( 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 -0.007378 -0.004658 21.430998 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183535 1.551727 21.457183 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204511 -0.028400 24.886472 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004868 1.552154 24.700057 ( 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 -0.007750 3.110847 21.430766 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187987 4.651548 21.443684 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.212116 3.142068 24.871587 ( 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 -0.009688 6.217042 21.449991 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.189524 7.783626 21.445375 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.187213 6.220582 24.686051 ( 0.0000, 0.0000, 0.0000) 69 O 3.412405 6.175282 26.580702 ( 0.0000, 0.0000, 0.0000) 70 O 3.215496 3.081751 26.563503 ( 0.0000, 0.0000, 0.0000) 71 O 3.240564 0.028588 26.577491 ( 0.0000, 0.0000, 0.0000) 72 O 1.977721 1.548504 24.669260 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.005172 7.758564 24.568037 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.003861 4.673098 24.564129 ( 0.0000, 0.0000, 1.1000) 75 O 2.280762 6.245264 27.423658 ( 0.0000, 0.0000, 0.0000) 76 H 2.714408 6.154997 28.302468 ( 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 22:09:52 -2.45 +inf -555.198763 3 1 -0.0000 iter: 2 22:10:53 -0.93 -1.46 -775.105357 38 1 -0.0016 iter: 3 22:11:54 -1.46 -1.01 -548.109644 37 1 -0.0000 iter: 4 22:12:54 -1.79 -1.58 -537.642113 4 1 -0.0000 iter: 5 22:13:56 -1.78 -2.06 -537.641864 2 1 -0.0000 iter: 6 22:14:58 -2.78 -1.94 -535.918301 3 1 -0.0000 iter: 7 22:15:59 -3.11 -2.67 -535.870209 3 1 -0.0000 iter: 8 22:17:00 -3.21 -2.73 -535.818737 3 1 -0.0000 iter: 9 22:18:00 -3.71 -2.92 -535.811574 3 1 -0.0000 iter: 10 22:19:01 -3.89 -3.11 -535.806622 3 1 -0.0000 iter: 11 22:20:02 -4.23 -3.05 -535.799265 3 1 -0.0000 iter: 12 22:21:04 -4.46 -3.32 -535.797160 2 1 +0.0000 iter: 13 22:22:05 -4.72 -3.42 -535.796431 2 1 +0.0000 iter: 14 22:23:05 -4.97 -3.46 -535.795779 2 1 +0.0000 iter: 15 22:24:05 -5.18 -3.51 -535.795991 3 1 +0.0000 iter: 16 22:25:06 -5.64 -3.45 -535.795148 2 1 +0.0000 iter: 17 22:26:07 -5.55 -3.58 -535.795869 2 1 +0.0001 iter: 18 22:27:07 -6.19 -3.44 -535.795750 2 1 +0.0000 iter: 19 22:28:09 -5.77 -3.46 -535.795237 2 1 +0.0000 iter: 20 22:29:11 -6.33 -3.66 -535.795293 2 1 +0.0000 iter: 21 22:30:12 -6.25 -3.64 -535.795158 2 1 +0.0000 iter: 22 22:31:12 -6.74 -3.68 -535.795139 2 1 +0.0000 iter: 23 22:32:13 -6.48 -3.68 -535.794888 3 1 +0.0000 iter: 24 22:33:14 -6.33 -3.72 -535.794562 3 1 +0.0000 iter: 25 22:34:15 -6.00 -3.80 -535.794239 3 1 +0.0001 iter: 26 22:35:17 -6.03 -3.77 -535.793967 2 1 +0.0000 iter: 27 22:36:19 -6.26 -4.05 -535.793803 3 1 +0.0000 Converged after 27 iterations. Dipole moment: (-56.245791, -58.031443, -0.014866) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000025) 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, -0.000005) 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, 0.000001) 46 O ( 0.000000, 0.000000, 0.000003) 47 Ru ( 0.000000, 0.000000, 0.000001) 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, 0.000001) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, 0.000005) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, 0.000009) 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, -0.000002) 62 Ru ( 0.000000, 0.000000, 0.000001) 63 Ru ( 0.000000, 0.000000, 0.000011) 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, -0.000003) 69 O ( 0.000000, 0.000000, -0.000002) 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, 0.000000) 74 Ni ( 0.000000, 0.000000, 0.000001) 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: +396.532084 Potential: -560.214523 External: +0.000000 XC: -397.214264 Entropy (-ST): -0.421942 Local: +25.313871 -------------------------- Free energy: -536.004774 Extrapolated: -535.793803 Dipole-layer corrected work functions: 5.711397, 5.756499 eV Spin contamination: 0.000029 electrons Fermi level: -5.73395 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.80677 0.27033 -5.80677 0.27033 0 347 -5.79271 0.25470 -5.79271 0.25470 0 348 -5.78969 0.25101 -5.78968 0.25100 0 349 -5.68151 0.08649 -5.68151 0.08649 1 346 -5.82458 0.28656 -5.82458 0.28656 1 347 -5.79847 0.26140 -5.79846 0.26140 1 348 -5.72145 0.14594 -5.72145 0.14594 1 349 -5.69161 0.10004 -5.69161 0.10004 No gap Forces in eV/Ang: 0 O -0.00426 0.04232 -0.35464 1 O 0.00302 -0.00498 0.47584 2 O -0.45635 -0.00023 -0.68034 3 O 0.45877 0.00064 -0.67896 4 O -0.00869 -0.00083 -0.01441 5 O -0.02808 0.07098 0.31332 6 O 0.01058 0.00233 -0.02345 7 O -0.01309 -0.00061 -0.04366 8 O -0.00454 -0.01063 -0.02195 9 O -0.00562 -0.01232 0.01617 10 O 0.03917 0.00002 0.00039 11 O 0.00888 -0.00590 -0.00681 12 O -0.00922 -0.01923 0.03363 13 O -0.06251 0.03278 0.02715 14 O -0.00213 -0.04380 -0.35589 15 O -0.00115 0.00460 0.47223 16 O -0.46631 -0.00280 -0.68887 17 O 0.46605 -0.00401 -0.68652 18 O -0.00732 -0.00647 -0.00156 19 O -0.02811 -0.07444 0.31191 20 O -0.01711 -0.01724 -0.04044 21 O 0.01540 -0.01287 -0.05956 22 O -0.00429 0.03349 -0.04281 23 O -0.00411 -0.02413 -0.01738 24 O 0.02634 0.01940 0.00660 25 O -0.02215 0.04093 0.01488 26 O -0.02028 0.02604 0.05545 27 O 0.02153 0.06296 0.01100 28 O 0.02081 -0.00892 0.00451 29 O -0.00481 -0.00025 -0.34455 30 O 0.00272 -0.00135 0.50769 31 O -0.46525 0.00317 -0.68836 32 O 0.46724 0.00319 -0.68638 33 O -0.00299 -0.00158 -0.01019 34 O -0.01730 -0.00764 0.55774 35 O -0.01985 0.01408 -0.04012 36 O 0.01561 0.01261 -0.05856 37 O -0.00528 -0.01946 0.01623 38 O 0.02065 0.01634 -0.01755 39 O 0.02824 0.00063 0.00601 40 O -0.06070 -0.01430 0.01941 41 O -0.02707 0.01414 -0.00738 42 O -0.01406 -0.08440 0.00782 43 O 0.01619 0.01717 -0.00114 44 O -0.00036 0.00724 1.35455 45 O -0.00162 -0.00673 1.35135 46 O 0.00227 0.00062 1.36323 47 Ru 0.00138 0.01349 1.72066 48 Ru -0.00199 0.00043 -2.32245 49 Ru -0.00368 -0.07958 0.36681 50 Ru 0.01917 0.00047 -0.39549 51 Ru -0.00091 0.02826 0.02347 52 Ru -0.02603 0.03718 0.00164 53 Ru -0.02243 0.02365 -0.05282 54 Ru -0.02526 -0.02464 -0.05920 55 Ru 0.00150 -0.01314 1.72098 56 Ru -0.00097 0.01683 -2.29663 57 Ru 0.00222 0.07545 0.37345 58 Ru 0.01434 0.07191 -0.37664 59 Ru -0.00741 -0.02149 0.03103 60 Ru -0.00561 -0.01334 0.00876 61 Ru -0.02962 -0.03101 -0.09069 62 Ru -0.00226 -0.00030 1.73900 63 Ru -0.00893 -0.01715 -2.30230 64 Ru -0.01930 0.00287 0.38014 65 Ru 0.01677 -0.07057 -0.37838 66 Ru 0.00019 -0.01797 -0.03741 67 Ru 0.01471 -0.00599 -0.00297 68 Ru 0.00702 -0.01928 -0.01766 69 O 0.00778 -0.00542 0.04307 70 O -0.01586 -0.02054 0.04994 71 O -0.00472 0.02375 0.02952 72 O 0.15891 0.01221 0.02637 73 Ni 0.00503 0.02889 -0.01850 74 Ni -0.00511 -0.00452 -0.02351 75 O -0.05764 0.01887 0.00506 76 H 0.00594 0.00949 -0.05703 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191448 -0.000923 20.173375 ( 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 0.008467 0.032067 23.352651 ( 0.0000, 0.0000, 0.0000) 9 O 3.179831 0.016660 22.705987 ( 0.0000, 0.0000, 0.0000) 10 O 1.233339 1.553258 21.407992 ( 0.0000, 0.0000, 0.0000) 11 O 5.142724 1.552728 21.416449 ( 0.0000, 0.0000, 0.0000) 12 O -0.004996 0.075459 25.795240 ( 0.0000, 0.0000, 0.0000) 13 O 4.425210 1.555679 24.659516 ( 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 3.190864 3.108104 20.174055 ( 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 0.009619 3.072203 23.353016 ( 0.0000, 0.0000, 0.0000) 23 O 3.180947 3.088683 22.707123 ( 0.0000, 0.0000, 0.0000) 24 O 1.240796 4.651023 21.412571 ( 0.0000, 0.0000, 0.0000) 25 O 5.138250 4.649546 21.417287 ( 0.0000, 0.0000, 0.0000) 26 O 0.008283 3.029378 25.793148 ( 0.0000, 0.0000, 0.0000) 27 O 4.425554 4.627547 24.569359 ( 0.0000, 0.0000, 0.0000) 28 O 1.972260 4.674320 24.631129 ( 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 3.190874 6.216873 20.175390 ( 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 0.015553 6.220247 23.314837 ( 0.0000, 0.0000, 0.0000) 38 O 3.183113 6.215294 22.684241 ( 0.0000, 0.0000, 0.0000) 39 O 1.241346 7.781911 21.412123 ( 0.0000, 0.0000, 0.0000) 40 O 5.138960 7.783069 21.415333 ( 0.0000, 0.0000, 0.0000) 41 O -0.062058 6.211839 25.685612 ( 0.0000, 0.0000, 0.0000) 42 O 4.421457 7.804843 24.565965 ( 0.0000, 0.0000, 0.0000) 43 O 1.972526 7.772168 24.664315 ( 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 -0.007373 -0.004548 21.430999 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183439 1.551845 21.457237 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204538 -0.028001 24.886447 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004691 1.551880 24.699735 ( 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 -0.007730 3.110821 21.430717 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187978 4.651400 21.443930 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.212097 3.141999 24.871497 ( 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 -0.009637 6.216966 21.449650 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.189630 7.783791 21.445587 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.187314 6.220243 24.686325 ( 0.0000, 0.0000, 0.0000) 69 O 3.412154 6.175255 26.581440 ( 0.0000, 0.0000, 0.0000) 70 O 3.215658 3.081476 26.563792 ( 0.0000, 0.0000, 0.0000) 71 O 3.240560 0.028798 26.577773 ( 0.0000, 0.0000, 0.0000) 72 O 1.980347 1.549160 24.669497 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.005188 7.758945 24.567565 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.003862 4.673335 24.563808 ( 0.0000, 0.0000, 1.1000) 75 O 2.280099 6.245622 27.423155 ( 0.0000, 0.0000, 0.0000) 76 H 2.714730 6.154965 28.301325 ( 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 22:38:35 -2.88 +inf -541.054265 4 1 +0.0000 iter: 2 22:39:36 -1.68 -1.75 -601.684842 34 1 +0.0000 iter: 3 22:40:36 -1.87 -1.30 -536.581047 31 1 +0.0000 iter: 4 22:41:37 -3.04 -2.16 -535.934149 3 1 +0.0000 iter: 5 22:42:39 -3.63 -2.57 -535.851306 2 1 +0.0000 iter: 6 22:43:41 -3.81 -2.82 -535.813711 3 1 +0.0000 iter: 7 22:44:42 -3.80 -3.11 -535.811918 3 1 +0.0000 iter: 8 22:45:43 -4.63 -3.04 -535.803710 3 1 +0.0000 iter: 9 22:46:44 -4.87 -3.17 -535.797788 3 1 +0.0000 iter: 10 22:47:45 -5.11 -3.54 -535.796910 2 1 +0.0000 iter: 11 22:48:46 -5.57 -3.61 -535.796780 2 1 +0.0001 iter: 12 22:49:48 -6.00 -3.64 -535.797626 3 1 +0.0000 iter: 13 22:50:49 -5.88 -3.43 -535.796457 2 1 +0.0000 iter: 14 22:51:50 -5.88 -3.73 -535.796235 2 1 -0.0000 iter: 15 22:52:51 -5.90 -3.79 -535.795921 2 1 -0.0000 iter: 16 22:53:51 -5.79 -3.87 -535.796092 3 1 -0.0000 iter: 17 22:54:52 -6.04 -3.56 -535.795579 3 1 -0.0000 iter: 18 22:55:53 -6.45 -3.96 -535.795235 2 1 -0.0000 iter: 19 22:56:54 -6.45 -4.13 -535.795083 2 1 -0.0000 Converged after 19 iterations. Dipole moment: (-56.169174, -58.024112, -0.018445) |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, 0.000001) 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, -0.000000) 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, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000001) 52 Ru ( 0.000000, 0.000000, 0.000001) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, 0.000004) 55 Ru ( 0.000000, 0.000000, -0.000002) 56 Ru ( 0.000000, 0.000000, 0.000000) 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, 0.000002) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, 0.000000) 68 Ru ( 0.000000, 0.000000, -0.000001) 69 O ( 0.000000, 0.000000, -0.000001) 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, 0.000000) 74 Ni ( 0.000000, 0.000000, 0.000000) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +396.951861 Potential: -560.649836 External: +0.000000 XC: -397.213841 Entropy (-ST): -0.421844 Local: +25.327655 -------------------------- Free energy: -536.006005 Extrapolated: -535.795083 Dipole-layer corrected work functions: 5.704636, 5.760597 eV Spin contamination: 0.000014 electrons Fermi level: -5.73262 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.80513 0.27002 -5.80513 0.27002 0 347 -5.79064 0.25381 -5.79064 0.25381 0 348 -5.78788 0.25041 -5.78788 0.25041 0 349 -5.67965 0.08581 -5.67965 0.08581 1 346 -5.82293 0.28630 -5.82293 0.28630 1 347 -5.79803 0.26240 -5.79803 0.26240 1 348 -5.72089 0.14721 -5.72089 0.14721 1 349 -5.69060 0.10049 -5.69060 0.10049 No gap Forces in eV/Ang: 0 O -0.00420 0.04062 -0.34621 1 O 0.00308 -0.00477 0.47755 2 O -0.45776 -0.00028 -0.68180 3 O 0.46019 0.00059 -0.68046 4 O -0.00669 0.00030 -0.00487 5 O -0.02840 0.06739 0.31531 6 O 0.00982 0.00234 -0.02453 7 O -0.01237 -0.00034 -0.04502 8 O -0.00555 -0.00425 -0.01555 9 O 0.00050 -0.00746 0.00972 10 O 0.02514 -0.00144 -0.00035 11 O 0.00680 -0.00618 -0.00718 12 O -0.00725 -0.00945 0.02183 13 O -0.02720 0.02747 0.02051 14 O -0.00207 -0.04239 -0.34708 15 O -0.00124 0.00439 0.47462 16 O -0.46763 -0.00275 -0.69033 17 O 0.46740 -0.00400 -0.68796 18 O -0.00445 -0.00417 0.00297 19 O -0.02808 -0.07248 0.31320 20 O -0.01814 -0.01772 -0.04002 21 O 0.01632 -0.01328 -0.05912 22 O -0.00429 0.02154 -0.02882 23 O 0.00219 -0.01323 -0.01734 24 O 0.01399 0.01294 0.00442 25 O -0.00930 0.02629 0.00701 26 O -0.01322 0.01364 0.03071 27 O 0.02308 0.05100 0.00981 28 O 0.00810 -0.00369 0.00564 29 O -0.00494 0.00008 -0.33702 30 O 0.00265 -0.00155 0.50851 31 O -0.46655 0.00321 -0.68987 32 O 0.46861 0.00326 -0.68782 33 O -0.00502 -0.00199 -0.00490 34 O -0.01676 -0.00455 0.56011 35 O -0.02020 0.01427 -0.04096 36 O 0.01577 0.01251 -0.05965 37 O 0.00025 -0.01369 0.00273 38 O 0.01309 0.01012 -0.01907 39 O 0.01331 0.00234 0.00557 40 O -0.03217 -0.00670 0.01146 41 O -0.01397 0.01727 0.00067 42 O -0.00128 -0.06239 0.00921 43 O 0.00148 0.01110 0.00474 44 O -0.00038 0.00752 1.35530 45 O -0.00166 -0.00674 1.35206 46 O 0.00223 0.00049 1.36386 47 Ru 0.00136 0.01344 1.71266 48 Ru -0.00190 0.00022 -2.31991 49 Ru -0.00370 -0.08050 0.37131 50 Ru 0.01889 0.00109 -0.38099 51 Ru -0.00156 0.00705 0.01156 52 Ru -0.01069 0.01291 -0.00121 53 Ru -0.00325 0.00198 -0.01726 54 Ru -0.00760 0.00325 -0.01622 55 Ru 0.00150 -0.01315 1.71276 56 Ru -0.00086 0.01687 -2.29391 57 Ru 0.00256 0.07588 0.38148 58 Ru 0.01445 0.06834 -0.36189 59 Ru -0.00523 -0.00540 0.01799 60 Ru -0.00271 -0.00171 -0.00044 61 Ru -0.00711 -0.00804 -0.04630 62 Ru -0.00219 -0.00029 1.73104 63 Ru -0.00891 -0.01694 -2.29951 64 Ru -0.01963 0.00293 0.38798 65 Ru 0.01713 -0.06777 -0.36240 66 Ru 0.00173 -0.00327 -0.01882 67 Ru 0.00389 -0.00628 -0.00983 68 Ru -0.00314 -0.00801 -0.00631 69 O 0.00830 -0.00762 0.01275 70 O -0.01157 -0.01073 0.03054 71 O -0.00129 0.01742 0.01295 72 O 0.09977 0.01333 0.01973 73 Ni 0.00313 0.01075 -0.00208 74 Ni -0.00266 -0.00427 -0.00358 75 O -0.05706 0.01857 0.00721 76 H -0.00098 0.00836 -0.04963 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191108 -0.000979 20.172253 ( 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 0.007975 0.031887 23.351583 ( 0.0000, 0.0000, 0.0000) 9 O 3.180334 0.015943 22.707406 ( 0.0000, 0.0000, 0.0000) 10 O 1.234839 1.552899 21.408056 ( 0.0000, 0.0000, 0.0000) 11 O 5.143394 1.552240 21.416094 ( 0.0000, 0.0000, 0.0000) 12 O -0.005240 0.074708 25.795366 ( 0.0000, 0.0000, 0.0000) 13 O 4.424329 1.557837 24.660615 ( 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 3.190963 3.107631 20.173865 ( 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 0.009524 3.073441 23.351208 ( 0.0000, 0.0000, 0.0000) 23 O 3.181697 3.087727 22.705625 ( 0.0000, 0.0000, 0.0000) 24 O 1.242072 4.651982 21.412716 ( 0.0000, 0.0000, 0.0000) 25 O 5.137578 4.651601 21.417602 ( 0.0000, 0.0000, 0.0000) 26 O 0.008261 3.030669 25.794707 ( 0.0000, 0.0000, 0.0000) 27 O 4.426146 4.630853 24.570399 ( 0.0000, 0.0000, 0.0000) 28 O 1.972947 4.673782 24.631519 ( 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 3.190721 6.217006 20.174272 ( 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 0.016061 6.218824 23.316038 ( 0.0000, 0.0000, 0.0000) 38 O 3.183607 6.216002 22.684078 ( 0.0000, 0.0000, 0.0000) 39 O 1.242451 7.781970 21.412945 ( 0.0000, 0.0000, 0.0000) 40 O 5.136499 7.782454 21.416442 ( 0.0000, 0.0000, 0.0000) 41 O -0.063575 6.212879 25.686371 ( 0.0000, 0.0000, 0.0000) 42 O 4.420593 7.800333 24.567843 ( 0.0000, 0.0000, 0.0000) 43 O 1.972635 7.772898 24.664214 ( 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 -0.007403 -0.004700 21.430888 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183473 1.551694 21.457248 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205010 -0.027683 24.886621 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004660 1.551836 24.699321 ( 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 -0.007613 3.111099 21.430542 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187986 4.651197 21.444184 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.212462 3.142240 24.871447 ( 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 -0.009531 6.217097 21.449042 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.189621 7.784124 21.445701 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.187355 6.219793 24.686842 ( 0.0000, 0.0000, 0.0000) 69 O 3.411661 6.175281 26.582624 ( 0.0000, 0.0000, 0.0000) 70 O 3.215937 3.080987 26.564034 ( 0.0000, 0.0000, 0.0000) 71 O 3.240746 0.029115 26.578147 ( 0.0000, 0.0000, 0.0000) 72 O 1.985640 1.550611 24.670097 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.005293 7.759492 24.566943 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.003899 4.673603 24.563479 ( 0.0000, 0.0000, 1.1000) 75 O 2.278792 6.246235 27.421872 ( 0.0000, 0.0000, 0.0000) 76 H 2.715342 6.154935 28.298699 ( 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 22:59:12 -3.53 +inf -536.005312 3 1 -0.0000 iter: 2 23:00:13 -2.97 -2.42 -539.803111 3 1 -0.0000 iter: 3 23:01:15 -3.11 -1.75 -535.813902 3 1 -0.0000 iter: 4 23:02:15 -4.00 -3.13 -535.806007 3 1 -0.0000 iter: 5 23:03:17 -4.70 -3.25 -535.800415 3 1 -0.0000 iter: 6 23:04:18 -5.03 -3.48 -535.798083 3 1 -0.0000 iter: 7 23:05:19 -5.41 -3.60 -535.797196 2 1 -0.0000 iter: 8 23:06:19 -5.58 -3.61 -535.797739 2 1 -0.0000 iter: 9 23:07:20 -5.76 -3.57 -535.796057 3 1 -0.0000 iter: 10 23:08:21 -5.66 -3.79 -535.795800 2 1 -0.0000 iter: 11 23:09:22 -5.91 -3.92 -535.795696 2 1 -0.0000 iter: 12 23:10:23 -6.18 -4.00 -535.795895 2 1 -0.0000 Converged after 12 iterations. Dipole moment: (-56.057327, -57.946633, -0.020220) |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, 0.000001) 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, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000002) 48 Ru ( 0.000000, 0.000000, -0.000006) 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, 0.000006) 55 Ru ( 0.000000, 0.000000, -0.000002) 56 Ru ( 0.000000, 0.000000, -0.000000) 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, 0.000000) 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, -0.000000) 67 Ru ( 0.000000, 0.000000, 0.000000) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, -0.000000) 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, -0.000001) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +396.468370 Potential: -560.220714 External: +0.000000 XC: -397.179638 Entropy (-ST): -0.421437 Local: +25.346805 -------------------------- Free energy: -536.006613 Extrapolated: -535.795895 Dipole-layer corrected work functions: 5.705665, 5.767011 eV Spin contamination: 0.000018 electrons Fermi level: -5.73634 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.80852 0.26967 -5.80852 0.26967 0 347 -5.79445 0.25392 -5.79445 0.25392 0 348 -5.78962 0.24792 -5.78962 0.24792 0 349 -5.68266 0.08491 -5.68266 0.08491 1 346 -5.82593 0.28572 -5.82593 0.28572 1 347 -5.80312 0.26392 -5.80312 0.26393 1 348 -5.72598 0.14946 -5.72598 0.14946 1 349 -5.69494 0.10135 -5.69494 0.10136 No gap Forces in eV/Ang: 0 O -0.00422 0.03935 -0.34474 1 O 0.00315 -0.00410 0.47687 2 O -0.45089 -0.00042 -0.68904 3 O 0.45338 0.00048 -0.68785 4 O -0.00787 0.00003 -0.03681 5 O -0.02803 0.06499 0.32020 6 O 0.01212 0.00226 -0.02001 7 O -0.01438 -0.00041 -0.04052 8 O -0.00842 -0.00316 -0.02434 9 O 0.01306 -0.02794 0.03728 10 O 0.04066 -0.01244 -0.00442 11 O 0.02235 -0.01867 -0.01849 12 O -0.00521 -0.01919 0.00178 13 O 0.00534 0.06794 0.01835 14 O -0.00189 -0.04089 -0.34506 15 O -0.00136 0.00397 0.47793 16 O -0.46096 -0.00279 -0.69754 17 O 0.46072 -0.00413 -0.69503 18 O -0.00006 -0.01606 -0.00283 19 O -0.02746 -0.07187 0.31681 20 O -0.01626 -0.01785 -0.03570 21 O 0.01436 -0.01316 -0.05489 22 O -0.00446 0.03239 -0.05470 23 O 0.02020 -0.01471 -0.05287 24 O 0.02993 0.02549 0.00206 25 O -0.00847 0.05251 -0.00305 26 O -0.00267 0.03557 0.03164 27 O 0.04196 0.10844 0.00635 28 O 0.00976 -0.02786 -0.00545 29 O -0.00557 0.00012 -0.33626 30 O 0.00235 -0.00210 0.50944 31 O -0.45984 0.00344 -0.69725 32 O 0.46193 0.00354 -0.69512 33 O -0.00758 0.00254 -0.03743 34 O -0.01614 -0.00032 0.58078 35 O -0.01787 0.01447 -0.03785 36 O 0.01308 0.01255 -0.05716 37 O 0.00407 -0.05317 0.04867 38 O 0.01226 0.01889 -0.02237 39 O 0.02882 0.00488 0.01432 40 O -0.06150 -0.01008 0.01144 41 O -0.01264 0.03709 0.02357 42 O -0.00834 -0.12897 0.00639 43 O -0.00926 0.04838 0.00036 44 O -0.00032 0.00838 1.35953 45 O -0.00155 -0.00705 1.35667 46 O 0.00218 0.00024 1.36829 47 Ru 0.00138 0.01298 1.69453 48 Ru -0.00196 -0.00017 -2.31476 49 Ru -0.00514 -0.08101 0.38407 50 Ru 0.01840 0.00129 -0.37054 51 Ru 0.00325 0.01987 0.00749 52 Ru -0.01083 0.01540 -0.00893 53 Ru -0.02618 0.00005 -0.00015 54 Ru -0.00977 0.02149 0.03939 55 Ru 0.00145 -0.01266 1.69426 56 Ru -0.00056 0.01771 -2.28788 57 Ru 0.00308 0.07345 0.39293 58 Ru 0.01430 0.06636 -0.35631 59 Ru 0.00356 -0.00869 0.01559 60 Ru 0.00034 0.01495 -0.01566 61 Ru -0.00708 -0.03370 0.00681 62 Ru -0.00205 -0.00035 1.71291 63 Ru -0.00882 -0.01739 -2.29418 64 Ru -0.01973 0.00420 0.40128 65 Ru 0.01805 -0.06569 -0.35837 66 Ru -0.01123 -0.01593 0.00661 67 Ru 0.00562 -0.02480 -0.00002 68 Ru 0.04313 0.01869 -0.01661 69 O -0.02318 -0.00168 -0.01432 70 O -0.00659 -0.00631 0.01770 71 O 0.00438 0.01739 0.01032 72 O 0.15753 0.04193 0.01512 73 Ni -0.00213 -0.02552 0.02309 74 Ni -0.00607 0.01968 0.01324 75 O 0.00652 0.01436 0.02070 76 H -0.00894 0.00880 -0.03941 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.190693 -0.001094 20.169900 ( 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 0.007294 0.031540 23.349764 ( 0.0000, 0.0000, 0.0000) 9 O 3.181584 0.014034 22.710265 ( 0.0000, 0.0000, 0.0000) 10 O 1.237605 1.551999 21.408103 ( 0.0000, 0.0000, 0.0000) 11 O 5.145249 1.551126 21.415236 ( 0.0000, 0.0000, 0.0000) 12 O -0.005242 0.073813 25.795481 ( 0.0000, 0.0000, 0.0000) 13 O 4.424328 1.562147 24.662208 ( 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 3.191272 3.106586 20.173414 ( 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 0.009343 3.075368 23.347198 ( 0.0000, 0.0000, 0.0000) 23 O 3.183391 3.086648 22.702146 ( 0.0000, 0.0000, 0.0000) 24 O 1.244517 4.653761 21.412805 ( 0.0000, 0.0000, 0.0000) 25 O 5.136637 4.655182 21.417618 ( 0.0000, 0.0000, 0.0000) 26 O 0.008705 3.033353 25.798069 ( 0.0000, 0.0000, 0.0000) 27 O 4.427356 4.637027 24.570920 ( 0.0000, 0.0000, 0.0000) 28 O 1.974413 4.671750 24.631370 ( 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 3.190445 6.217212 20.171413 ( 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 0.017028 6.215316 23.319440 ( 0.0000, 0.0000, 0.0000) 38 O 3.184100 6.217101 22.683709 ( 0.0000, 0.0000, 0.0000) 39 O 1.244457 7.782135 21.414138 ( 0.0000, 0.0000, 0.0000) 40 O 5.131882 7.781590 21.417754 ( 0.0000, 0.0000, 0.0000) 41 O -0.064134 6.214197 25.688137 ( 0.0000, 0.0000, 0.0000) 42 O 4.419310 7.792650 24.569246 ( 0.0000, 0.0000, 0.0000) 43 O 1.972380 7.776031 24.663735 ( 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 -0.007225 -0.004159 21.431261 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183470 1.552024 21.456396 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204853 -0.026843 24.886508 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004631 1.552400 24.700289 ( 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 -0.006933 3.111124 21.430847 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187988 4.650937 21.443743 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213063 3.141752 24.871895 ( 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 -0.009804 6.216554 21.448746 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.189678 7.784109 21.444847 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.188615 6.219441 24.686400 ( 0.0000, 0.0000, 0.0000) 69 O 3.410405 6.175749 26.582955 ( 0.0000, 0.0000, 0.0000) 70 O 3.216588 3.080485 26.564555 ( 0.0000, 0.0000, 0.0000) 71 O 3.240997 0.029901 26.578891 ( 0.0000, 0.0000, 0.0000) 72 O 1.995177 1.553477 24.671196 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.005520 7.758765 24.567887 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.004111 4.674334 24.564030 ( 0.0000, 0.0000, 1.1000) 75 O 2.278584 6.246294 27.420020 ( 0.0000, 0.0000, 0.0000) 76 H 2.715492 6.154793 28.295362 ( 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 23:12:40 -2.66 +inf -542.873422 3 1 -0.0000 iter: 2 23:13:41 -1.32 -1.63 -656.425513 36 1 -0.0000 iter: 3 23:14:42 -1.68 -1.16 -539.329005 33 1 -0.0000 iter: 4 23:15:43 -2.11 -1.87 -536.298023 4 1 -0.0000 iter: 5 23:16:44 -2.23 -2.32 -536.184295 4 1 -0.0000 iter: 6 23:17:46 -3.25 -2.29 -535.847170 2 1 -0.0000 iter: 7 23:18:47 -3.76 -2.80 -535.830029 3 1 -0.0000 iter: 8 23:19:48 -3.79 -2.90 -535.803549 3 1 -0.0000 iter: 9 23:20:49 -4.20 -3.03 -535.794747 3 1 -0.0000 iter: 10 23:21:49 -4.46 -3.31 -535.797225 2 1 -0.0000 iter: 11 23:22:50 -4.66 -3.16 -535.792495 3 1 -0.0000 iter: 12 23:23:51 -4.89 -3.47 -535.792396 2 1 -0.0000 iter: 13 23:24:53 -5.06 -3.51 -535.792767 2 1 -0.0001 iter: 14 23:25:55 -5.25 -3.51 -535.794283 3 1 -0.0001 iter: 15 23:26:57 -5.25 -3.29 -535.792573 3 1 -0.0000 iter: 16 23:27:58 -5.36 -3.56 -535.792069 3 1 -0.0000 iter: 17 23:28:59 -5.48 -3.63 -535.791325 3 1 -0.0001 iter: 18 23:30:00 -5.61 -3.80 -535.790944 2 1 -0.0001 iter: 19 23:31:02 -5.78 -3.85 -535.790652 2 1 -0.0001 iter: 20 23:32:04 -6.35 -3.87 -535.790629 2 1 -0.0001 iter: 21 23:33:05 -6.30 -4.08 -535.790488 2 1 -0.0000 Converged after 21 iterations. Dipole moment: (-56.056919, -57.864881, -0.020345) |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, 0.000001) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000007) 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, 0.000002) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000007) 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, 0.000001) 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, -0.000000) 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, -0.000005) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, 0.000005) 52 Ru ( 0.000000, 0.000000, 0.000005) 53 Ru ( 0.000000, 0.000000, -0.000005) 54 Ru ( 0.000000, 0.000000, -0.000029) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, -0.000003) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000005) 60 Ru ( 0.000000, 0.000000, 0.000002) 61 Ru ( 0.000000, 0.000000, -0.000006) 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, -0.000001) 66 Ru ( 0.000000, 0.000000, -0.000001) 67 Ru ( 0.000000, 0.000000, 0.000002) 68 Ru ( 0.000000, 0.000000, 0.000001) 69 O ( 0.000000, 0.000000, -0.000003) 70 O ( 0.000000, 0.000000, -0.000005) 71 O ( 0.000000, 0.000000, -0.000004) 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, -0.000001) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +396.201811 Potential: -560.002230 External: +0.000000 XC: -397.122523 Entropy (-ST): -0.421833 Local: +25.343370 -------------------------- Free energy: -536.001405 Extrapolated: -535.790488 Dipole-layer corrected work functions: 5.704335, 5.766061 eV Spin contamination: 0.000060 electrons Fermi level: -5.73520 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.80722 0.26951 -5.80722 0.26951 0 347 -5.79378 0.25448 -5.79378 0.25449 0 348 -5.78898 0.24856 -5.78899 0.24856 0 349 -5.68436 0.08856 -5.68436 0.08856 1 346 -5.82536 0.28618 -5.82536 0.28618 1 347 -5.80072 0.26252 -5.80072 0.26253 1 348 -5.72348 0.14722 -5.72348 0.14722 1 349 -5.69372 0.10124 -5.69372 0.10124 No gap Forces in eV/Ang: 0 O -0.00436 0.03755 -0.34864 1 O 0.00338 -0.00325 0.47121 2 O -0.45784 -0.00056 -0.67925 3 O 0.46063 0.00028 -0.67815 4 O 0.00891 0.00370 0.02623 5 O -0.02746 0.05828 0.31991 6 O 0.01148 0.00219 -0.02628 7 O -0.01411 0.00030 -0.04652 8 O 0.00066 0.01913 0.05236 9 O 0.01115 0.02604 -0.03437 10 O -0.07397 0.00097 0.00274 11 O -0.02010 0.00552 -0.00277 12 O 0.00048 0.03338 -0.02255 13 O 0.09488 -0.04461 -0.01263 14 O -0.00206 -0.04018 -0.34803 15 O -0.00181 0.00348 0.47080 16 O -0.46822 -0.00284 -0.68780 17 O 0.46792 -0.00410 -0.68510 18 O 0.00220 0.01373 0.01016 19 O -0.02497 -0.06930 0.31990 20 O -0.01850 -0.01921 -0.03957 21 O 0.01619 -0.01531 -0.05885 22 O -0.00112 -0.03398 0.08464 23 O 0.02179 0.03984 0.01953 24 O -0.05767 -0.02579 -0.00134 25 O 0.04461 -0.05437 -0.02319 26 O 0.01317 -0.02834 -0.08899 27 O 0.00198 -0.10623 0.00120 28 O -0.03944 -0.00954 -0.00624 29 O -0.00522 0.00109 -0.33973 30 O 0.00260 -0.00348 0.50442 31 O -0.46704 0.00386 -0.68788 32 O 0.46935 0.00376 -0.68535 33 O -0.00390 -0.00121 0.03535 34 O -0.01512 0.00734 0.56515 35 O -0.01747 0.01469 -0.04573 36 O 0.01156 0.01302 -0.06591 37 O 0.01191 0.03041 -0.07942 38 O -0.00971 -0.02568 -0.02634 39 O -0.05678 -0.00221 -0.00014 40 O 0.12174 0.01865 -0.02343 41 O 0.02555 0.01201 0.01079 42 O 0.03399 0.09914 -0.00824 43 O -0.01654 -0.00677 0.01324 44 O -0.00093 0.00904 1.36009 45 O -0.00189 -0.00703 1.35728 46 O 0.00189 0.00029 1.36788 47 Ru 0.00134 0.01253 1.71456 48 Ru -0.00138 0.00001 -2.31947 49 Ru -0.00480 -0.08236 0.35331 50 Ru 0.01794 0.00292 -0.38341 51 Ru 0.00039 -0.05174 -0.00994 52 Ru 0.04620 -0.07434 0.00456 53 Ru 0.06059 -0.06357 0.00215 54 Ru 0.06103 0.06723 0.00566 55 Ru 0.00156 -0.01237 1.71334 56 Ru -0.00036 0.01928 -2.29411 57 Ru 0.00446 0.07192 0.37696 58 Ru 0.01448 0.06301 -0.36560 59 Ru 0.00464 0.03561 -0.02968 60 Ru 0.01322 0.04118 -0.02749 61 Ru 0.07694 0.09025 -0.00189 62 Ru -0.00221 -0.00033 1.73495 63 Ru -0.00890 -0.01894 -2.30107 64 Ru -0.01995 0.00517 0.36670 65 Ru 0.01949 -0.06497 -0.36420 66 Ru 0.00402 0.04583 0.06549 67 Ru -0.02961 0.00082 0.00248 68 Ru -0.04168 0.02880 -0.00553 69 O 0.02832 -0.01894 -0.07244 70 O 0.00081 0.02710 0.02035 71 O 0.02054 -0.00081 -0.02283 72 O -0.22602 -0.03433 -0.00620 73 Ni -0.00684 -0.01486 0.00101 74 Ni 0.01825 -0.00759 0.03548 75 O -0.08510 0.02915 0.00058 76 H -0.01202 0.00767 0.02428 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.190960 -0.001072 20.170905 ( 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 0.007614 0.031746 23.350803 ( 0.0000, 0.0000, 0.0000) 9 O 3.181167 0.014820 22.708845 ( 0.0000, 0.0000, 0.0000) 10 O 1.236075 1.552343 21.408084 ( 0.0000, 0.0000, 0.0000) 11 O 5.144489 1.551605 21.415543 ( 0.0000, 0.0000, 0.0000) 12 O -0.005116 0.074386 25.795264 ( 0.0000, 0.0000, 0.0000) 13 O 4.425001 1.560171 24.661425 ( 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 3.191187 3.107083 20.173618 ( 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 0.009414 3.074440 23.349207 ( 0.0000, 0.0000, 0.0000) 23 O 3.182847 3.087413 22.703407 ( 0.0000, 0.0000, 0.0000) 24 O 1.243220 4.652943 21.412726 ( 0.0000, 0.0000, 0.0000) 25 O 5.137301 4.653445 21.417416 ( 0.0000, 0.0000, 0.0000) 26 O 0.008742 3.032173 25.796315 ( 0.0000, 0.0000, 0.0000) 27 O 4.426910 4.633921 24.570427 ( 0.0000, 0.0000, 0.0000) 28 O 1.973679 4.672470 24.631262 ( 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 3.190554 6.217149 20.172545 ( 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 0.016570 6.216762 23.317834 ( 0.0000, 0.0000, 0.0000) 38 O 3.183790 6.216509 22.683722 ( 0.0000, 0.0000, 0.0000) 39 O 1.243317 7.782038 21.413625 ( 0.0000, 0.0000, 0.0000) 40 O 5.134356 7.782066 21.417016 ( 0.0000, 0.0000, 0.0000) 41 O -0.063572 6.213508 25.687595 ( 0.0000, 0.0000, 0.0000) 42 O 4.420088 7.796399 24.568307 ( 0.0000, 0.0000, 0.0000) 43 O 1.972332 7.774914 24.663926 ( 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 -0.007226 -0.004559 21.431140 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183701 1.551530 21.456627 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205141 -0.027286 24.886465 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004973 1.552612 24.700028 ( 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 -0.007125 3.111240 21.430630 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188053 4.651349 21.443557 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213268 3.142171 24.871652 ( 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 -0.009778 6.216937 21.449455 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.189475 7.783999 21.445040 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.188164 6.219809 24.686216 ( 0.0000, 0.0000, 0.0000) 69 O 3.411012 6.175651 26.582506 ( 0.0000, 0.0000, 0.0000) 70 O 3.216401 3.080883 26.564370 ( 0.0000, 0.0000, 0.0000) 71 O 3.241042 0.029574 26.578410 ( 0.0000, 0.0000, 0.0000) 72 O 1.990183 1.552081 24.670725 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.005466 7.758726 24.567744 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.003966 4.674008 24.564163 ( 0.0000, 0.0000, 1.1000) 75 O 2.278923 6.245952 27.420958 ( 0.0000, 0.0000, 0.0000) 76 H 2.715417 6.154830 28.296994 ( 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 23:35:21 -3.55 +inf -536.098239 3 1 -0.0000 iter: 2 23:36:22 -2.80 -2.34 -541.982410 3 1 -0.0001 iter: 3 23:37:23 -2.90 -1.66 -535.819487 3 1 -0.0000 iter: 4 23:38:24 -3.88 -2.98 -535.804955 3 1 -0.0000 iter: 5 23:39:26 -4.58 -3.20 -535.797661 3 1 -0.0000 iter: 6 23:40:29 -4.94 -3.51 -535.796279 3 1 -0.0001 iter: 7 23:41:30 -5.40 -3.60 -535.795427 2 1 -0.0001 iter: 8 23:42:31 -5.62 -3.61 -535.795171 2 1 -0.0001 iter: 9 23:43:32 -6.01 -3.75 -535.794622 2 1 -0.0001 iter: 10 23:44:33 -6.08 -3.80 -535.794495 2 1 -0.0001 iter: 11 23:45:35 -6.18 -3.90 -535.794376 2 1 -0.0000 iter: 12 23:46:36 -6.15 -3.97 -535.794390 2 1 -0.0000 iter: 13 23:47:37 -6.14 -4.07 -535.794377 2 1 -0.0000 Converged after 13 iterations. Dipole moment: (-56.111343, -57.893893, -0.020164) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000015) 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, -0.000007) 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, -0.000007) 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, 0.000001) 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, 0.000000) 43 O ( 0.000000, 0.000000, 0.000001) 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, 0.000000) 48 Ru ( 0.000000, 0.000000, 0.000001) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, 0.000005) 52 Ru ( 0.000000, 0.000000, 0.000004) 53 Ru ( 0.000000, 0.000000, -0.000003) 54 Ru ( 0.000000, 0.000000, -0.000031) 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, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000005) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, -0.000003) 62 Ru ( 0.000000, 0.000000, 0.000003) 63 Ru ( 0.000000, 0.000000, 0.000005) 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, 0.000001) 68 Ru ( 0.000000, 0.000000, 0.000001) 69 O ( 0.000000, 0.000000, -0.000002) 70 O ( 0.000000, 0.000000, -0.000003) 71 O ( 0.000000, 0.000000, -0.000003) 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, -0.000000) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +396.225876 Potential: -559.972794 External: +0.000000 XC: -397.158191 Entropy (-ST): -0.421453 Local: +25.321459 -------------------------- Free energy: -536.005103 Extrapolated: -535.794377 Dipole-layer corrected work functions: 5.706047, 5.767222 eV Spin contamination: 0.000065 electrons Fermi level: -5.73663 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.80870 0.26955 -5.80870 0.26955 0 347 -5.79510 0.25434 -5.79510 0.25434 0 348 -5.79061 0.24880 -5.79061 0.24881 0 349 -5.68432 0.08665 -5.68432 0.08664 1 346 -5.82641 0.28587 -5.82641 0.28587 1 347 -5.80288 0.26334 -5.80288 0.26334 1 348 -5.72564 0.14841 -5.72564 0.14841 1 349 -5.69503 0.10107 -5.69503 0.10107 No gap Forces in eV/Ang: 0 O -0.00431 0.03991 -0.34519 1 O 0.00330 -0.00356 0.48274 2 O -0.45171 -0.00044 -0.68921 3 O 0.45435 0.00047 -0.68807 4 O 0.00511 0.00864 0.04675 5 O -0.02690 0.06490 0.32571 6 O 0.01268 0.00209 -0.02114 7 O -0.01529 -0.00016 -0.04069 8 O 0.00595 0.01507 0.06378 9 O -0.01427 0.05098 -0.06782 10 O -0.08967 0.01717 -0.00398 11 O -0.05368 0.02273 0.00339 12 O -0.00034 0.03709 -0.01114 13 O 0.03373 -0.09731 -0.02785 14 O -0.00234 -0.04210 -0.34496 15 O -0.00144 0.00407 0.47677 16 O -0.46177 -0.00294 -0.69759 17 O 0.46150 -0.00424 -0.69496 18 O -0.00767 0.02903 0.01145 19 O -0.02544 -0.07253 0.32978 20 O -0.01538 -0.01816 -0.03618 21 O 0.01321 -0.01425 -0.05534 22 O -0.00409 -0.04855 0.11249 23 O -0.01122 0.03474 0.07429 24 O -0.06913 -0.04802 0.00084 25 O 0.03282 -0.09283 -0.01343 26 O 0.00122 -0.04841 -0.08894 27 O -0.01200 -0.18180 -0.00064 28 O -0.03893 0.02617 -0.00508 29 O -0.00480 0.00055 -0.33608 30 O 0.00267 -0.00341 0.51524 31 O -0.46068 0.00371 -0.69756 32 O 0.46297 0.00371 -0.69523 33 O -0.00037 -0.00819 0.06855 34 O -0.01731 0.00167 0.55433 35 O -0.01566 0.01413 -0.03840 36 O 0.01021 0.01272 -0.05824 37 O -0.01090 0.06614 -0.10424 38 O 0.00573 -0.02899 -0.01384 39 O -0.05858 -0.00456 -0.01201 40 O 0.15219 0.02148 -0.03072 41 O 0.00359 -0.00783 -0.00962 42 O 0.03975 0.19404 -0.02044 43 O 0.01322 -0.05955 0.00598 44 O -0.00066 0.00855 1.35596 45 O -0.00156 -0.00703 1.35318 46 O 0.00192 0.00061 1.36413 47 Ru 0.00135 0.01237 1.69652 48 Ru -0.00192 0.00021 -2.31874 49 Ru -0.00471 -0.08111 0.36845 50 Ru 0.01871 0.00163 -0.37059 51 Ru -0.00231 -0.01405 -0.01000 52 Ru 0.02019 -0.02538 0.00120 53 Ru 0.02338 -0.02961 0.00735 54 Ru 0.04132 0.04068 0.01409 55 Ru 0.00150 -0.01227 1.69580 56 Ru -0.00055 0.01830 -2.29242 57 Ru 0.00297 0.07156 0.38746 58 Ru 0.01459 0.06666 -0.35614 59 Ru 0.00285 0.01555 -0.01723 60 Ru 0.00672 0.01640 -0.01213 61 Ru 0.03564 0.04073 0.00159 62 Ru -0.00214 -0.00025 1.71607 63 Ru -0.00884 -0.01833 -2.29913 64 Ru -0.01926 0.00550 0.38041 65 Ru 0.01843 -0.06709 -0.35853 66 Ru -0.00119 0.01186 0.02254 67 Ru -0.01149 -0.00588 -0.00798 68 Ru -0.00985 0.01317 0.00298 69 O 0.06491 -0.01944 -0.04446 70 O -0.01206 0.01001 0.01435 71 O 0.00711 0.00415 -0.02492 72 O -0.32859 -0.06820 -0.02631 73 Ni -0.00556 -0.00905 0.00398 74 Ni 0.01017 -0.00429 0.02341 75 O -0.11541 0.03242 0.00661 76 H -0.01556 0.00923 0.01643 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191448 -0.000903 20.172918 ( 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 0.008288 0.032043 23.353218 ( 0.0000, 0.0000, 0.0000) 9 O 3.180036 0.016789 22.705366 ( 0.0000, 0.0000, 0.0000) 10 O 1.232517 1.553284 21.407853 ( 0.0000, 0.0000, 0.0000) 11 O 5.142406 1.552837 21.416124 ( 0.0000, 0.0000, 0.0000) 12 O -0.004753 0.075418 25.794963 ( 0.0000, 0.0000, 0.0000) 13 O 4.425208 1.555335 24.659903 ( 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 3.190900 3.108405 20.173973 ( 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 0.009454 3.072277 23.353861 ( 0.0000, 0.0000, 0.0000) 23 O 3.181405 3.088751 22.706537 ( 0.0000, 0.0000, 0.0000) 24 O 1.240406 4.650874 21.412694 ( 0.0000, 0.0000, 0.0000) 25 O 5.138598 4.649465 21.417218 ( 0.0000, 0.0000, 0.0000) 26 O 0.008809 3.029512 25.792802 ( 0.0000, 0.0000, 0.0000) 27 O 4.426042 4.626486 24.569723 ( 0.0000, 0.0000, 0.0000) 28 O 1.971962 4.674372 24.631228 ( 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 3.190839 6.216946 20.175152 ( 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 0.015126 6.220025 23.314203 ( 0.0000, 0.0000, 0.0000) 38 O 3.183577 6.215462 22.683626 ( 0.0000, 0.0000, 0.0000) 39 O 1.241064 7.781847 21.412539 ( 0.0000, 0.0000, 0.0000) 40 O 5.140046 7.782953 21.415499 ( 0.0000, 0.0000, 0.0000) 41 O -0.063177 6.211921 25.686592 ( 0.0000, 0.0000, 0.0000) 42 O 4.421767 7.805193 24.566756 ( 0.0000, 0.0000, 0.0000) 43 O 1.972714 7.771727 24.664252 ( 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 -0.007238 -0.004709 21.430961 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183938 1.551177 21.456883 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205230 -0.027669 24.886766 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005706 1.552878 24.699944 ( 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 -0.007439 3.111249 21.430190 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188228 4.651927 21.443126 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213334 3.142299 24.871369 ( 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 -0.009864 6.217102 21.450478 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.189358 7.783610 21.445105 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.188039 6.220308 24.686180 ( 0.0000, 0.0000, 0.0000) 69 O 3.412851 6.175644 26.582058 ( 0.0000, 0.0000, 0.0000) 70 O 3.216088 3.081432 26.564143 ( 0.0000, 0.0000, 0.0000) 71 O 3.240930 0.028943 26.577543 ( 0.0000, 0.0000, 0.0000) 72 O 1.977717 1.548778 24.669563 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.005378 7.758459 24.567763 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.003742 4.673579 24.564547 ( 0.0000, 0.0000, 1.1000) 75 O 2.278956 6.245108 27.422972 ( 0.0000, 0.0000, 0.0000) 76 H 2.715804 6.154768 28.300150 ( 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 23:49:53 -2.98 +inf -536.468782 2 1 -0.0000 iter: 2 23:50:54 -2.41 -2.16 -547.140838 3 1 +0.0000 iter: 3 23:51:55 -2.72 -1.60 -536.271370 4 1 -0.0000 iter: 4 23:52:56 -2.89 -2.28 -535.805812 3 1 -0.0000 iter: 5 23:53:58 -3.71 -3.18 -535.800840 3 1 +0.0000 iter: 6 23:54:59 -4.29 -3.31 -535.798370 3 1 +0.0000 iter: 7 23:56:00 -4.82 -3.41 -535.797794 2 1 +0.0000 iter: 8 23:57:01 -5.00 -3.30 -535.796980 3 1 +0.0000 iter: 9 23:58:01 -5.60 -3.33 -535.795250 3 1 -0.0000 iter: 10 23:59:03 -5.70 -3.60 -535.795084 2 1 -0.0000 iter: 11 00:00:04 -5.95 -3.62 -535.795078 2 1 -0.0000 iter: 12 00:01:05 -5.59 -3.70 -535.795026 2 1 -0.0000 iter: 13 00:02:05 -5.46 -3.67 -535.794714 2 1 -0.0000 iter: 14 00:03:06 -5.64 -3.86 -535.794677 2 1 -0.0000 iter: 15 00:04:07 -5.83 -3.84 -535.794400 2 1 -0.0000 iter: 16 00:05:07 -6.14 -4.01 -535.794330 2 1 +0.0000 Converged after 16 iterations. Dipole moment: (-56.146650, -58.050754, -0.019784) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000005) 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, -0.000007) 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, -0.000007) 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, 0.000001) 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, 0.000004) 42 O ( 0.000000, 0.000000, 0.000000) 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, -0.000000) 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, 0.000005) 52 Ru ( 0.000000, 0.000000, 0.000003) 53 Ru ( 0.000000, 0.000000, -0.000002) 54 Ru ( 0.000000, 0.000000, -0.000029) 55 Ru ( 0.000000, 0.000000, 0.000001) 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, 0.000006) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, -0.000003) 62 Ru ( 0.000000, 0.000000, 0.000002) 63 Ru ( 0.000000, 0.000000, 0.000007) 64 Ru ( 0.000000, 0.000000, -0.000001) 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, 0.000001) 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, 0.000004) 74 Ni ( 0.000000, 0.000000, 0.000004) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +396.597796 Potential: -560.294141 External: +0.000000 XC: -397.199851 Entropy (-ST): -0.421865 Local: +25.312797 -------------------------- Free energy: -536.005263 Extrapolated: -535.794330 Dipole-layer corrected work functions: 5.705684, 5.765706 eV Spin contamination: 0.000073 electrons Fermi level: -5.73569 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.80826 0.27007 -5.80826 0.27007 0 347 -5.79366 0.25373 -5.79366 0.25373 0 348 -5.79059 0.24996 -5.79060 0.24996 0 349 -5.68186 0.08470 -5.68185 0.08470 1 346 -5.82565 0.28601 -5.82565 0.28601 1 347 -5.80175 0.26313 -5.80175 0.26312 1 348 -5.72449 0.14807 -5.72449 0.14806 1 349 -5.69370 0.10052 -5.69370 0.10052 No gap Forces in eV/Ang: 0 O -0.00420 0.04307 -0.34745 1 O 0.00307 -0.00453 0.48047 2 O -0.45311 -0.00019 -0.68803 3 O 0.45546 0.00072 -0.68672 4 O -0.00644 -0.00371 0.00033 5 O -0.02625 0.07230 0.31349 6 O 0.01139 0.00246 -0.02045 7 O -0.01411 -0.00024 -0.03950 8 O -0.00023 0.00130 -0.01214 9 O -0.01939 0.01032 -0.01224 10 O 0.01222 0.01221 -0.00418 11 O -0.01027 0.00602 -0.00208 12 O -0.01093 0.00025 0.03528 13 O -0.07978 -0.01678 0.00132 14 O -0.00227 -0.04402 -0.34878 15 O -0.00104 0.00476 0.47315 16 O -0.46285 -0.00291 -0.69656 17 O 0.46263 -0.00416 -0.69426 18 O -0.01286 0.00422 0.00370 19 O -0.02619 -0.07416 0.31204 20 O -0.01468 -0.01639 -0.03700 21 O 0.01296 -0.01280 -0.05566 22 O -0.00664 0.00399 -0.01883 23 O -0.02372 -0.01843 0.02387 24 O 0.00331 -0.00517 0.00226 25 O -0.01274 -0.00204 0.00811 26 O -0.02580 0.00153 0.04219 27 O 0.02097 0.00461 0.00144 28 O 0.00999 0.02575 -0.00197 29 O -0.00470 -0.00052 -0.33816 30 O 0.00271 -0.00187 0.51085 31 O -0.46178 0.00324 -0.69615 32 O 0.46390 0.00328 -0.69425 33 O 0.00043 -0.00020 0.01541 34 O -0.01848 -0.00851 0.55782 35 O -0.01693 0.01338 -0.03529 36 O 0.01285 0.01247 -0.05385 37 O -0.02042 0.01056 0.00557 38 O 0.02372 0.00421 -0.00307 39 O 0.01513 0.00268 -0.00970 40 O -0.01476 -0.00273 -0.00052 41 O -0.02412 0.00484 -0.01093 42 O 0.01461 0.01025 -0.01367 43 O 0.02827 -0.02382 -0.00253 44 O -0.00031 0.00699 1.35576 45 O -0.00153 -0.00650 1.35334 46 O 0.00220 0.00081 1.36457 47 Ru 0.00137 0.01313 1.69874 48 Ru -0.00229 0.00067 -2.32075 49 Ru -0.00484 -0.07922 0.37742 50 Ru 0.01929 -0.00130 -0.37586 51 Ru -0.00705 0.03637 0.02321 52 Ru -0.04182 0.06376 0.00450 53 Ru -0.05658 0.03277 -0.04216 54 Ru -0.05362 -0.03613 -0.01253 55 Ru 0.00142 -0.01285 1.69894 56 Ru -0.00099 0.01590 -2.29442 57 Ru 0.00069 0.07337 0.38775 58 Ru 0.01471 0.07357 -0.35825 59 Ru -0.01288 -0.02773 0.04926 60 Ru -0.01196 -0.02633 0.01717 61 Ru -0.06954 -0.07664 -0.03458 62 Ru -0.00213 -0.00028 1.71617 63 Ru -0.00895 -0.01664 -2.30080 64 Ru -0.01882 0.00429 0.39347 65 Ru 0.01670 -0.07071 -0.36109 66 Ru 0.00147 -0.03225 -0.05817 67 Ru 0.02591 -0.00963 -0.00582 68 Ru 0.01834 -0.00968 -0.00050 69 O 0.01772 -0.00759 -0.00411 70 O -0.02083 -0.02549 0.00671 71 O -0.01099 0.02416 0.01937 72 O 0.06589 -0.01996 0.00416 73 Ni 0.00312 0.01598 0.00207 74 Ni -0.00714 -0.00295 -0.01353 75 O -0.04447 0.01915 0.01470 76 H -0.02313 0.01056 -0.03596 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.191159 -0.000805 20.172952 ( 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 0.008038 0.031943 23.352915 ( 0.0000, 0.0000, 0.0000) 9 O 3.179486 0.017286 22.704986 ( 0.0000, 0.0000, 0.0000) 10 O 1.232488 1.553571 21.407742 ( 0.0000, 0.0000, 0.0000) 11 O 5.141735 1.553054 21.416152 ( 0.0000, 0.0000, 0.0000) 12 O -0.005434 0.074867 25.795114 ( 0.0000, 0.0000, 0.0000) 13 O 4.423293 1.554842 24.660057 ( 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 3.190523 3.108489 20.174214 ( 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 0.009294 3.072362 23.353979 ( 0.0000, 0.0000, 0.0000) 23 O 3.180723 3.088237 22.707493 ( 0.0000, 0.0000, 0.0000) 24 O 1.240357 4.650654 21.412919 ( 0.0000, 0.0000, 0.0000) 25 O 5.138245 4.649304 21.417613 ( 0.0000, 0.0000, 0.0000) 26 O 0.007900 3.029166 25.792627 ( 0.0000, 0.0000, 0.0000) 27 O 4.426059 4.626497 24.570566 ( 0.0000, 0.0000, 0.0000) 28 O 1.971906 4.675504 24.631446 ( 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 3.190660 6.216940 20.176106 ( 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 0.014986 6.220707 23.313554 ( 0.0000, 0.0000, 0.0000) 38 O 3.183940 6.215565 22.683698 ( 0.0000, 0.0000, 0.0000) 39 O 1.241340 7.781927 21.412389 ( 0.0000, 0.0000, 0.0000) 40 O 5.140012 7.782880 21.415471 ( 0.0000, 0.0000, 0.0000) 41 O -0.064299 6.212480 25.686470 ( 0.0000, 0.0000, 0.0000) 42 O 4.421786 7.805155 24.567120 ( 0.0000, 0.0000, 0.0000) 43 O 1.973061 7.770569 24.664650 ( 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 -0.007606 -0.004207 21.430883 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183089 1.552107 21.457136 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204221 -0.027549 24.886779 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004648 1.551696 24.699400 ( 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 -0.007899 3.110791 21.430747 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187947 4.651247 21.444219 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.212045 3.141644 24.871467 ( 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 -0.009608 6.216672 21.449037 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.189819 7.783808 21.445415 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.187644 6.219814 24.687055 ( 0.0000, 0.0000, 0.0000) 69 O 3.412443 6.174853 26.582364 ( 0.0000, 0.0000, 0.0000) 70 O 3.214763 3.080993 26.564070 ( 0.0000, 0.0000, 0.0000) 71 O 3.241077 0.029095 26.577782 ( 0.0000, 0.0000, 0.0000) 72 O 1.977967 1.548210 24.669452 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.005429 7.759201 24.567197 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.003862 4.673773 24.563850 ( 0.0000, 0.0000, 1.1000) 75 O 2.277636 6.247289 27.422964 ( 0.0000, 0.0000, 0.0000) 76 H 2.715144 6.155629 28.299904 ( 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 00:07:27 -3.51 +inf -536.275831 3 1 +0.0000 iter: 2 00:08:29 -2.55 -2.22 -544.717499 3 1 +0.0000 iter: 3 00:09:30 -2.93 -1.65 -536.282113 4 1 -0.0000 iter: 4 00:10:31 -3.03 -2.27 -535.808144 3 1 +0.0000 iter: 5 00:11:32 -3.72 -3.22 -535.801416 3 1 +0.0000 iter: 6 00:12:33 -4.40 -3.34 -535.798967 3 1 +0.0000 iter: 7 00:13:35 -4.97 -3.47 -535.798396 2 1 +0.0000 iter: 8 00:14:36 -5.15 -3.39 -535.796882 3 1 +0.0000 iter: 9 00:15:37 -5.55 -3.49 -535.795378 3 1 +0.0000 iter: 10 00:16:38 -5.67 -3.87 -535.795009 2 1 -0.0000 iter: 11 00:17:39 -6.05 -4.02 -535.795036 2 1 -0.0000 Converged after 11 iterations. Dipole moment: (-55.889283, -58.114898, -0.018557) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000031) 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, -0.000008) 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, 0.000001) 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, 0.000000) 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, 0.000001) 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, 0.000000) 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, -0.000002) 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, 0.000003) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, -0.000034) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000003) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000006) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, -0.000001) 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, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000001) 67 Ru ( 0.000000, 0.000000, 0.000002) 68 Ru ( 0.000000, 0.000000, 0.000001) 69 O ( 0.000000, 0.000000, -0.000001) 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, 0.000005) 74 Ni ( 0.000000, 0.000000, 0.000005) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2900561.995552) Kinetic: +396.457580 Potential: -560.177509 External: +0.000000 XC: -397.192136 Entropy (-ST): -0.421325 Local: +25.327692 -------------------------- Free energy: -536.005698 Extrapolated: -535.795036 Dipole-layer corrected work functions: 5.707682, 5.763984 eV Spin contamination: 0.000056 electrons Fermi level: -5.73583 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.80834 0.27000 -5.80834 0.27000 0 347 -5.79369 0.25360 -5.79369 0.25361 0 348 -5.79108 0.25040 -5.79108 0.25040 0 349 -5.68202 0.08474 -5.68202 0.08474 1 346 -5.82643 0.28653 -5.82643 0.28653 1 347 -5.80163 0.26284 -5.80163 0.26284 1 348 -5.72426 0.14746 -5.72426 0.14746 1 349 -5.69390 0.10060 -5.69390 0.10061 No gap Forces in eV/Ang: 0 O -0.00460 0.03958 -0.35263 1 O 0.00295 -0.00478 0.47466 2 O -0.45500 -0.00029 -0.69240 3 O 0.45750 0.00061 -0.69105 4 O -0.01294 -0.01064 -0.01730 5 O -0.02885 0.06951 0.32197 6 O 0.01132 0.00304 -0.02355 7 O -0.01408 0.00027 -0.04539 8 O -0.00775 -0.00324 -0.02531 9 O -0.00881 -0.01982 0.01703 10 O 0.05524 0.00859 -0.00700 11 O 0.02158 0.00325 -0.01420 12 O -0.02559 -0.02578 0.00059 13 O -0.06462 0.02440 0.01724 14 O -0.00258 -0.04198 -0.35327 15 O -0.00153 0.00443 0.47368 16 O -0.46517 -0.00281 -0.70075 17 O 0.46495 -0.00407 -0.69833 18 O -0.01197 -0.01923 0.01214 19 O -0.02908 -0.07330 0.30365 20 O -0.01702 -0.01800 -0.03858 21 O 0.01519 -0.01327 -0.05850 22 O -0.00491 0.04004 -0.07763 23 O -0.01404 -0.02153 -0.00278 24 O 0.03522 0.03416 0.00029 25 O -0.02552 0.02823 0.00715 26 O -0.03480 0.01711 0.05030 27 O 0.03192 0.08933 0.01177 28 O 0.02991 0.03227 -0.00410 29 O -0.00530 0.00075 -0.34445 30 O 0.00282 -0.00102 0.51046 31 O -0.46393 0.00324 -0.70008 32 O 0.46597 0.00327 -0.69810 33 O -0.00732 0.00933 0.00658 34 O -0.01716 -0.00685 0.58946 35 O -0.01808 0.01430 -0.04045 36 O 0.01395 0.01226 -0.05912 37 O 0.00636 -0.00650 0.04775 38 O 0.01412 0.00858 -0.01205 39 O 0.03133 -0.00261 -0.00780 40 O -0.07819 0.00160 0.00342 41 O -0.01038 0.02884 0.00701 42 O 0.00660 -0.06010 -0.00527 43 O 0.01729 0.00865 0.00486 44 O -0.00006 0.00735 1.36871 45 O -0.00147 -0.00640 1.36519 46 O 0.00238 0.00013 1.37733 47 Ru 0.00150 0.01325 1.69514 48 Ru -0.00217 -0.00008 -2.32839 49 Ru -0.00497 -0.07982 0.37442 50 Ru 0.01961 0.00128 -0.38435 51 Ru 0.00447 0.00395 0.00633 52 Ru -0.01732 0.01085 -0.01561 53 Ru -0.01085 -0.00955 -0.03774 54 Ru -0.03694 0.00397 0.00469 55 Ru 0.00166 -0.01292 1.69516 56 Ru -0.00069 0.01687 -2.30138 57 Ru 0.00211 0.07577 0.38546 58 Ru 0.01481 0.06589 -0.36751 59 Ru -0.00683 -0.00716 0.01344 60 Ru -0.00271 0.01051 -0.01675 61 Ru -0.01713 -0.02205 -0.04457 62 Ru -0.00219 -0.00031 1.71363 63 Ru -0.00911 -0.01677 -2.30648 64 Ru -0.02092 0.00249 0.38852 65 Ru 0.01748 -0.06647 -0.36623 66 Ru 0.00131 0.00011 -0.01555 67 Ru 0.00680 -0.01133 -0.01111 68 Ru 0.00350 -0.00128 -0.01311 69 O -0.00020 0.01711 -0.04612 70 O -0.03602 -0.01212 0.01541 71 O 0.00433 0.01424 0.03571 72 O 0.20621 0.00755 0.02114 73 Ni -0.00174 -0.00406 0.00538 74 Ni -0.01327 0.00674 -0.00225 75 O -0.03479 0.02394 0.05341 76 H -0.03454 0.02068 -0.04619 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.188341 -0.000225 20.171627 ( 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 0.005216 0.030761 23.348938 ( 0.0000, 0.0000, 0.0000) 9 O 3.175992 0.019492 22.704555 ( 0.0000, 0.0000, 0.0000) 10 O 1.235234 1.555243 21.407127 ( 0.0000, 0.0000, 0.0000) 11 O 5.138351 1.554129 21.415858 ( 0.0000, 0.0000, 0.0000) 12 O -0.011688 0.069134 25.795891 ( 0.0000, 0.0000, 0.0000) 13 O 4.407989 1.554582 24.662636 ( 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 3.187618 3.107844 20.176153 ( 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 0.007938 3.075217 23.351088 ( 0.0000, 0.0000, 0.0000) 23 O 3.176380 3.083135 22.712972 ( 0.0000, 0.0000, 0.0000) 24 O 1.242222 4.651073 21.414712 ( 0.0000, 0.0000, 0.0000) 25 O 5.134252 4.650849 21.420845 ( 0.0000, 0.0000, 0.0000) 26 O 0.000316 3.028491 25.793712 ( 0.0000, 0.0000, 0.0000) 27 O 4.426899 4.632407 24.577948 ( 0.0000, 0.0000, 0.0000) 28 O 1.973045 4.683708 24.632890 ( 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 6.217082 20.182360 ( 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 0.015550 6.223927 23.311294 ( 0.0000, 0.0000, 0.0000) 38 O 3.186690 6.217012 22.683963 ( 0.0000, 0.0000, 0.0000) 39 O 1.244983 7.782448 21.411930 ( 0.0000, 0.0000, 0.0000) 40 O 5.135029 7.781881 21.416177 ( 0.0000, 0.0000, 0.0000) 41 O -0.073048 6.218135 25.686652 ( 0.0000, 0.0000, 0.0000) 42 O 4.420849 7.798400 24.570902 ( 0.0000, 0.0000, 0.0000) 43 O 1.975425 7.763835 24.667676 ( 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 -0.010471 -0.000824 21.430025 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.176607 1.558652 21.458537 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196939 -0.027184 24.886629 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004074 1.543062 24.694764 ( 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 -0.011179 3.107641 21.434921 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.185600 4.646007 21.452942 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.202876 3.137765 24.872222 ( 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 -0.007496 6.213827 21.437609 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193036 7.785752 21.447635 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.184112 6.215568 24.693601 ( 0.0000, 0.0000, 0.0000) 69 O 3.407284 6.168943 26.584077 ( 0.0000, 0.0000, 0.0000) 70 O 3.203273 3.077319 26.563664 ( 0.0000, 0.0000, 0.0000) 71 O 3.243158 0.030494 26.580387 ( 0.0000, 0.0000, 0.0000) 72 O 1.990436 1.545925 24.669619 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.006269 7.765085 24.562555 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.005257 4.675662 24.558132 ( 0.0000, 0.0000, 1.1000) 75 O 2.266953 6.266255 27.421006 ( 0.0000, 0.0000, 0.0000) 76 H 2.708523 6.163303 28.295387 ( 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 00:19:55 -2.01 +inf -535.928895 4 1 -0.0000 iter: 2 00:20:56 -2.79 -2.52 -536.630055 3 1 -0.0000 iter: 3 00:21:57 -3.26 -2.10 -535.820048 3 1 -0.0000 iter: 4 00:22:57 -3.98 -2.87 -535.798655 3 1 -0.0001 iter: 5 00:23:58 -4.33 -3.03 -535.790631 2 1 -0.0001 iter: 6 00:24:59 -4.40 -3.12 -535.783548 2 1 -0.0001 iter: 7 00:26:00 -4.50 -3.24 -535.781644 3 1 -0.0001 iter: 8 00:27:02 -4.80 -3.32 -535.780980 2 1 -0.0000 iter: 9 00:28:04 -5.02 -3.36 -535.784287 3 1 -0.0000 iter: 10 00:29:05 -5.21 -3.17 -535.780761 2 1 -0.0000 iter: 11 00:30:05 -5.39 -3.44 -535.780620 2 1 -0.0000 iter: 12 00:31:06 -5.29 -3.46 -535.780363 2 1 -0.0000 iter: 13 00:32:06 -5.34 -3.57 -535.780272 2 1 -0.0000 iter: 14 00:33:07 -5.32 -3.62 -535.780274 2 1 -0.0000 iter: 15 00:34:08 -5.72 -3.58 -535.780105 2 1 +0.0000 iter: 16 00:35:09 -5.60 -3.75 -535.780103 2 1 -0.0000 iter: 17 00:36:10 -5.48 -3.69 -535.780017 2 1 +0.0000 iter: 18 00:37:11 -5.72 -3.79 -535.780017 2 1 +0.0000 iter: 19 00:38:12 -5.85 -3.75 -535.780260 2 1 +0.0000 iter: 20 00:39:12 -6.23 -3.74 -535.779974 2 1 +0.0000 iter: 21 00:40:13 -6.23 -3.94 -535.779976 2 1 +0.0000 iter: 22 00:41:14 -6.19 -3.92 -535.779877 2 1 +0.0000 iter: 23 00:42:15 -6.37 -4.04 -535.779899 2 1 +0.0000 Converged after 23 iterations. Dipole moment: (-53.774154, -58.279795, -0.027038) |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, -0.000001) 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, 0.000002) 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, 0.000001) 47 Ru ( 0.000000, 0.000000, -0.000005) 48 Ru ( 0.000000, 0.000000, 0.000008) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000001) 52 Ru ( 0.000000, 0.000000, 0.000002) 53 Ru ( 0.000000, 0.000000, -0.000002) 54 Ru ( 0.000000, 0.000000, 0.000005) 55 Ru ( 0.000000, 0.000000, -0.000004) 56 Ru ( 0.000000, 0.000000, 0.000007) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, -0.000000) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, -0.000003) 62 Ru ( 0.000000, 0.000000, -0.000005) 63 Ru ( 0.000000, 0.000000, 0.000004) 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, -0.000001) 68 Ru ( 0.000000, 0.000000, 0.000002) 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, -0.000002) 74 Ni ( 0.000000, 0.000000, -0.000003) 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: +395.626359 Potential: -559.528985 External: +0.000000 XC: -397.011910 Entropy (-ST): -0.419804 Local: +25.344539 -------------------------- Free energy: -535.989801 Extrapolated: -535.779899 Dipole-layer corrected work functions: 5.705141, 5.787173 eV Spin contamination: 0.000042 electrons Fermi level: -5.74616 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.81819 0.26952 -5.81819 0.26952 0 347 -5.80457 0.25428 -5.80457 0.25428 0 348 -5.79779 0.24581 -5.79779 0.24581 0 349 -5.69210 0.08442 -5.69210 0.08443 1 346 -5.83835 0.28780 -5.83835 0.28780 1 347 -5.81279 0.26376 -5.81279 0.26376 1 348 -5.73598 0.14977 -5.73598 0.14977 1 349 -5.70612 0.10329 -5.70612 0.10328 No gap Forces in eV/Ang: 0 O -0.00388 0.04278 -0.34743 1 O 0.00539 -0.00740 0.47964 2 O -0.45170 -0.00015 -0.68850 3 O 0.45379 0.00115 -0.68675 4 O 0.03442 0.03952 0.07012 5 O -0.03999 0.07362 0.31303 6 O 0.01244 0.00427 -0.01901 7 O -0.01547 -0.00035 -0.04673 8 O 0.01009 0.03817 0.00088 9 O 0.03505 -0.04302 0.02466 10 O -0.14414 -0.02441 0.02146 11 O -0.01208 -0.02071 -0.00113 12 O 0.04861 0.03819 -0.01997 13 O 0.35448 0.02177 -0.07432 14 O -0.00164 -0.04810 -0.35123 15 O 0.00012 0.00433 0.49062 16 O -0.46145 -0.00242 -0.69684 17 O 0.46115 -0.00496 -0.69362 18 O 0.02601 0.04933 -0.08404 19 O -0.04002 -0.07564 0.35707 20 O -0.01847 -0.01416 -0.02865 21 O 0.01565 -0.00494 -0.05400 22 O -0.01342 -0.11202 0.09737 23 O 0.04810 0.14023 0.02735 24 O -0.07325 -0.06644 -0.00722 25 O 0.07908 -0.05215 -0.03250 26 O 0.04513 -0.11987 -0.19052 27 O -0.11088 -0.22477 -0.05565 28 O -0.15077 -0.25729 -0.03810 29 O -0.00598 0.00111 -0.33595 30 O 0.00385 0.00288 0.51562 31 O -0.45971 0.00295 -0.69605 32 O 0.46251 0.00335 -0.69280 33 O 0.04479 -0.04578 -0.08724 34 O -0.01399 -0.00678 0.47871 35 O -0.02253 0.00992 -0.03362 36 O 0.01451 0.00464 -0.06183 37 O 0.02615 -0.00046 -0.09035 38 O -0.04060 -0.00637 0.06361 39 O -0.10383 0.02295 -0.00190 40 O 0.15068 0.02004 -0.04400 41 O 0.09510 -0.00488 -0.09532 42 O -0.09637 0.12879 -0.05729 43 O -0.15316 0.20048 -0.01533 44 O -0.00075 0.00616 1.36076 45 O -0.00187 -0.00520 1.35897 46 O 0.00057 -0.00017 1.36927 47 Ru 0.00123 0.01324 1.70026 48 Ru -0.00234 -0.00157 -2.31302 49 Ru -0.00772 -0.07482 0.37582 50 Ru 0.02149 0.00942 -0.37959 51 Ru 0.05316 -0.13238 -0.04984 52 Ru 0.10649 -0.20084 -0.05276 53 Ru 0.15136 -0.25032 0.15113 54 Ru 0.08165 0.30979 0.15885 55 Ru 0.00155 -0.01353 1.70062 56 Ru 0.00018 0.01785 -2.28750 57 Ru 0.00275 0.08192 0.40570 58 Ru 0.01400 0.04729 -0.37110 59 Ru 0.02303 0.13682 -0.10247 60 Ru 0.03042 0.13459 -0.09962 61 Ru 0.21087 0.22076 -0.04424 62 Ru -0.00231 0.00034 1.72103 63 Ru -0.00988 -0.01625 -2.28492 64 Ru -0.02581 -0.01240 0.46958 65 Ru 0.01923 -0.05351 -0.38069 66 Ru -0.04251 0.10982 0.24051 67 Ru -0.08059 -0.01372 -0.01731 68 Ru 0.20677 0.09901 -0.10577 69 O -0.14160 -0.03251 0.12133 70 O 0.00750 0.06336 0.08713 71 O -0.02423 -0.03373 -0.11878 72 O -0.59027 0.00837 -0.02915 73 Ni -0.00363 -0.17758 0.08584 74 Ni -0.00262 0.04629 0.12929 75 O 0.19742 -0.03841 -0.03886 76 H -0.09595 0.02643 -0.04650 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O O Ru ONi O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.190739 -0.000740 20.172685 ( 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 0.007601 0.031783 23.352176 ( 0.0000, 0.0000, 0.0000) 9 O 3.178878 0.017331 22.704848 ( 0.0000, 0.0000, 0.0000) 10 O 1.233108 1.553857 21.407571 ( 0.0000, 0.0000, 0.0000) 11 O 5.141318 1.553213 21.415970 ( 0.0000, 0.0000, 0.0000) 12 O -0.006432 0.074003 25.795253 ( 0.0000, 0.0000, 0.0000) 13 O 4.420848 1.554960 24.660353 ( 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 3.190021 3.108416 20.174336 ( 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 0.008963 3.072938 23.353002 ( 0.0000, 0.0000, 0.0000) 23 O 3.179881 3.087592 22.708336 ( 0.0000, 0.0000, 0.0000) 24 O 1.240826 4.650788 21.413176 ( 0.0000, 0.0000, 0.0000) 25 O 5.137531 4.649672 21.418153 ( 0.0000, 0.0000, 0.0000) 26 O 0.006481 3.028949 25.793134 ( 0.0000, 0.0000, 0.0000) 27 O 4.426137 4.627702 24.571589 ( 0.0000, 0.0000, 0.0000) 28 O 1.972071 4.676522 24.631557 ( 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 3.190454 6.216906 20.176662 ( 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 0.014944 6.221166 23.313599 ( 0.0000, 0.0000, 0.0000) 38 O 3.184394 6.215859 22.683747 ( 0.0000, 0.0000, 0.0000) 39 O 1.242025 7.782051 21.412093 ( 0.0000, 0.0000, 0.0000) 40 O 5.138770 7.782728 21.415409 ( 0.0000, 0.0000, 0.0000) 41 O -0.065383 6.213149 25.686356 ( 0.0000, 0.0000, 0.0000) 42 O 4.421466 7.803921 24.567268 ( 0.0000, 0.0000, 0.0000) 43 O 1.973235 7.770065 24.665165 ( 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 -0.007966 -0.003754 21.430983 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.181949 1.553190 21.457034 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202988 -0.027491 24.886954 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002838 1.550805 24.699114 ( 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 -0.008508 3.110313 21.431631 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187533 4.650591 21.445318 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.210564 3.140747 24.871300 ( 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 -0.009318 6.216256 21.447459 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190331 7.783955 21.445278 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.187284 6.219051 24.687587 ( 0.0000, 0.0000, 0.0000) 69 O 3.411307 6.173980 26.582673 ( 0.0000, 0.0000, 0.0000) 70 O 3.212598 3.080406 26.564231 ( 0.0000, 0.0000, 0.0000) 71 O 3.241269 0.029397 26.578302 ( 0.0000, 0.0000, 0.0000) 72 O 1.980586 1.547809 24.669584 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.005532 7.759664 24.566974 ( 0.0000, 0.0000, 1.1000) 74 Ni -0.004220 4.674117 24.563277 ( 0.0000, 0.0000, 1.1000) 75 O 2.276161 6.250306 27.423083 ( 0.0000, 0.0000, 0.0000) 76 H 2.713475 6.157074 28.298709 ( 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 00:44:31 -2.12 +inf -537.783515 3 1 -0.0000 iter: 2 00:45:32 -1.83 -1.92 -570.416479 4 1 -0.0000 iter: 3 00:46:32 -2.21 -1.36 -537.249987 4 1 +0.0000 iter: 4 00:47:33 -2.64 -2.06 -535.969833 4 1 +0.0000 iter: 5 00:48:34 -2.79 -2.50 -535.946730 3 1 +0.0000 iter: 6 00:49:35 -3.97 -2.49 -535.815603 3 1 +0.0000 iter: 7 00:50:36 -4.67 -2.98 -535.810832 3 1 +0.0000