___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node245.cluster Date: Fri Sep 16 02:39:36 2022 Arch: x86_64 Pid: 112197 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: -2898519.016369 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: 103.54 MiB Calculator: 233.97 MiB Density: 6.67 MiB Arrays: 2.10 MiB Localized functions: 3.98 MiB Mixer: 0.59 MiB Hamiltonian: 1.82 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 225.47 MiB Arrays psit_nG: 147.66 MiB Eigensolver: 76.73 MiB Projections: 0.53 MiB Projectors: 0.56 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 76 Number of atomic orbitals: 515 Number of bands in calculation: 420 Bands to converge: occupied states only Number of valence electrons: 691 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 420 bands from LCAO basis set H O ONi O O ORu ONi O O O O Ru ORu O O OOu O O Ru Ru O Ou O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu 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 3.201029 -0.001943 20.162960 ( 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 -0.001809 0.039515 23.348267 ( 0.0000, 0.0000, 0.0000) 9 O 3.209898 0.014839 22.706253 ( 0.0000, 0.0000, 0.0000) 10 O 1.242144 1.554571 21.415878 ( 0.0000, 0.0000, 0.0000) 11 O 5.148079 1.555299 21.404385 ( 0.0000, 0.0000, 0.0000) 12 O 0.012214 0.057572 25.812434 ( 0.0000, 0.0000, 0.0000) 13 O 4.392239 1.552511 24.708681 ( 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 3.201088 3.110494 20.164025 ( 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 -0.000605 3.061305 23.349964 ( 0.0000, 0.0000, 0.0000) 23 O 3.205135 3.093416 22.704783 ( 0.0000, 0.0000, 0.0000) 24 O 1.250576 4.652387 21.414476 ( 0.0000, 0.0000, 0.0000) 25 O 5.144911 4.644826 21.407609 ( 0.0000, 0.0000, 0.0000) 26 O 0.016245 3.042680 25.812261 ( 0.0000, 0.0000, 0.0000) 27 O 4.421757 4.652835 24.609286 ( 0.0000, 0.0000, 0.0000) 28 O 1.975123 4.661089 24.576260 ( 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 3.189441 6.218761 20.168761 ( 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 0.016315 6.214731 23.335678 ( 0.0000, 0.0000, 0.0000) 38 O 3.204036 6.216477 22.683921 ( 0.0000, 0.0000, 0.0000) 39 O 1.247812 7.781268 21.416370 ( 0.0000, 0.0000, 0.0000) 40 O 5.148892 7.789384 21.410440 ( 0.0000, 0.0000, 0.0000) 41 O 0.058326 6.209366 25.720330 ( 0.0000, 0.0000, 0.0000) 42 O 4.426342 7.779747 24.606715 ( 0.0000, 0.0000, 0.0000) 43 O 1.982253 7.766083 24.572808 ( 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 -0.002277 -0.011394 21.447905 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200255 1.554324 21.463015 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.207755 -0.050732 24.887252 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013854 1.555301 24.725344 ( 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 0.000757 3.119200 21.445418 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193130 4.647376 21.438803 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207694 3.142240 24.902387 ( 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 -0.005853 6.217753 21.440564 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191817 7.786359 21.440166 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.206296 6.211217 24.710625 ( 0.0000, 0.0000, 0.0000) 69 O 3.115023 6.213693 26.590303 ( 0.0000, 0.0000, 0.0000) 70 O 3.191985 3.136414 26.574054 ( 0.0000, 0.0000, 0.0000) 71 O 3.192405 -0.030369 26.574856 ( 0.0000, 0.0000, 0.0000) 72 O 1.996962 1.558011 24.675857 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011939 7.750822 24.573115 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.009596 4.672616 24.574509 ( 0.0000, 0.0000, 1.1000) 75 H 2.198029 6.230580 26.870449 ( 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 02:41:00 +0.74 +inf -667.851716 3 1 +0.2888 iter: 2 02:42:02 -0.27 -0.99 -668.166515 36 1 +0.0984 iter: 3 02:43:05 -0.62 -0.98 -678.126933 4 1 +0.2072 iter: 4 02:44:08 -0.67 -0.99 -605.564731 34 1 +0.6689 iter: 5 02:45:11 -0.58 -1.12 -618.452194 37 1 +0.0210 iter: 6 02:46:13 -1.05 -1.09 -568.976411 37 1 +0.0978 iter: 7 02:47:16 -1.02 -1.20 -550.365628 37 1 +0.0606 iter: 8 02:48:18 -1.53 -1.31 -541.924242 4 1 +0.0834 iter: 9 02:49:21 -1.45 -1.36 -541.488215 2 1 +0.0823 iter: 10 02:50:24 -1.65 -1.38 -545.333952 3 1 +0.0463 iter: 11 02:51:26 -1.57 -1.34 -534.461949 3 1 +0.0594 iter: 12 02:52:29 -1.89 -1.49 -532.781122 4 1 +0.0343 iter: 13 02:53:32 -2.43 -1.52 -532.232429 3 1 +0.0254 iter: 14 02:54:35 -2.85 -1.54 -532.086449 4 1 +0.0254 iter: 15 02:55:37 -2.46 -1.55 -531.703880 5 1 +0.0277 iter: 16 02:56:41 -2.35 -1.61 -531.829342 4 1 +0.0311 iter: 17 02:57:44 -2.33 -1.66 -541.813837 3 1 +0.0254 iter: 18 02:58:46 -2.14 -1.45 -531.900671 4 1 +0.0336 iter: 19 02:59:50 -2.48 -1.75 -531.781853 4 1 +0.0255 iter: 20 03:00:52 -2.87 -1.82 -531.251972 3 1 +0.0170 iter: 21 03:01:55 -3.27 -1.91 -531.248618 4 1 +0.0164 iter: 22 03:02:58 -2.79 -1.95 -531.531765 4 1 +0.0102 iter: 23 03:04:02 -3.07 -2.08 -531.286108 3 1 +0.0110 iter: 24 03:05:04 -3.07 -2.25 -531.553841 4 1 +0.0105 iter: 25 03:06:07 -3.30 -2.22 -531.377350 3 1 +0.0094 iter: 26 03:07:11 -3.69 -2.38 -531.350268 3 1 +0.0086 iter: 27 03:08:13 -3.54 -2.44 -531.332877 3 1 +0.0082 iter: 28 03:09:16 -4.16 -2.51 -531.307411 2 1 +0.0088 iter: 29 03:10:19 -3.88 -2.55 -531.339783 3 1 +0.0073 iter: 30 03:11:23 -3.94 -2.50 -531.294858 3 1 +0.0062 iter: 31 03:12:25 -3.78 -2.61 -531.277137 3 1 +0.0073 iter: 32 03:13:28 -3.69 -2.69 -531.260587 3 1 -0.0004 iter: 33 03:14:31 -4.49 -2.80 -531.261918 3 1 +0.0020 iter: 34 03:15:34 -4.20 -2.79 -531.245118 3 1 +0.0011 iter: 35 03:16:37 -4.12 -3.00 -531.241906 3 1 +0.0040 iter: 36 03:17:39 -4.53 -3.08 -531.244892 3 1 +0.0059 iter: 37 03:18:42 -4.26 -3.00 -531.240288 3 1 +0.0091 iter: 38 03:19:46 -4.74 -3.16 -531.238606 3 1 +0.0041 iter: 39 03:20:48 -4.95 -3.25 -531.238244 3 1 +0.0044 iter: 40 03:21:51 -5.04 -3.28 -531.237465 3 1 +0.0026 iter: 41 03:22:54 -5.48 -3.37 -531.237722 3 1 +0.0012 iter: 42 03:23:57 -5.63 -3.35 -531.237307 3 1 +0.0038 iter: 43 03:25:00 -5.54 -3.41 -531.237155 3 1 +0.0042 iter: 44 03:26:03 -5.33 -3.47 -531.237027 3 1 +0.0025 iter: 45 03:27:05 -5.56 -3.52 -531.237324 3 1 +0.0016 iter: 46 03:28:08 -5.69 -3.49 -531.236912 3 1 +0.0048 iter: 47 03:29:11 -5.88 -3.61 -531.236883 3 1 +0.0052 iter: 48 03:30:14 -5.64 -3.67 -531.236825 3 1 +0.0056 iter: 49 03:31:17 -5.83 -3.74 -531.236907 3 1 +0.0052 iter: 50 03:32:19 -6.26 -3.73 -531.236792 2 1 +0.0054 iter: 51 03:33:22 -6.45 -3.80 -531.236761 2 1 +0.0052 iter: 52 03:34:25 -6.42 -3.83 -531.236703 2 1 +0.0041 iter: 53 03:35:27 -6.60 -3.88 -531.236705 2 1 +0.0037 iter: 54 03:36:30 -6.86 -3.89 -531.236654 2 1 +0.0041 iter: 55 03:37:33 -6.76 -3.92 -531.236614 2 1 +0.0041 iter: 56 03:38:35 -6.57 -3.99 -531.236582 2 1 +0.0037 iter: 57 03:39:38 -6.67 -4.03 -531.236598 2 1 +0.0035 Converged after 57 iterations. Dipole moment: (-65.328686, -50.899351, -0.354789) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.003724) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000028) 1 O ( 0.000000, 0.000000, 0.000002) 2 O ( 0.000000, 0.000000, -0.000021) 3 O ( 0.000000, 0.000000, -0.000020) 4 O ( 0.000000, 0.000000, 0.000034) 5 O ( 0.000000, 0.000000, 0.000026) 6 O ( 0.000000, 0.000000, -0.000007) 7 O ( 0.000000, 0.000000, -0.000009) 8 O ( 0.000000, 0.000000, -0.000088) 9 O ( 0.000000, 0.000000, -0.000089) 10 O ( 0.000000, 0.000000, -0.000010) 11 O ( 0.000000, 0.000000, -0.000006) 12 O ( 0.000000, 0.000000, 0.000316) 13 O ( 0.000000, 0.000000, -0.000038) 14 O ( 0.000000, 0.000000, -0.000029) 15 O ( 0.000000, 0.000000, 0.000003) 16 O ( 0.000000, 0.000000, -0.000018) 17 O ( 0.000000, 0.000000, -0.000017) 18 O ( 0.000000, 0.000000, 0.000034) 19 O ( 0.000000, 0.000000, 0.000025) 20 O ( 0.000000, 0.000000, -0.000007) 21 O ( 0.000000, 0.000000, -0.000007) 22 O ( 0.000000, 0.000000, -0.000082) 23 O ( 0.000000, 0.000000, -0.000090) 24 O ( 0.000000, 0.000000, -0.000028) 25 O ( 0.000000, 0.000000, -0.000030) 26 O ( 0.000000, 0.000000, 0.000299) 27 O ( 0.000000, 0.000000, -0.000015) 28 O ( 0.000000, 0.000000, -0.000027) 29 O ( 0.000000, 0.000000, -0.000026) 30 O ( 0.000000, 0.000000, -0.000003) 31 O ( 0.000000, 0.000000, -0.000018) 32 O ( 0.000000, 0.000000, -0.000017) 33 O ( 0.000000, 0.000000, 0.000023) 34 O ( 0.000000, 0.000000, 0.000009) 35 O ( 0.000000, 0.000000, -0.000007) 36 O ( 0.000000, 0.000000, -0.000007) 37 O ( 0.000000, 0.000000, 0.000046) 38 O ( 0.000000, 0.000000, -0.000048) 39 O ( 0.000000, 0.000000, -0.000028) 40 O ( 0.000000, 0.000000, -0.000031) 41 O ( 0.000000, 0.000000, -0.000594) 42 O ( 0.000000, 0.000000, -0.000010) 43 O ( 0.000000, 0.000000, -0.000026) 44 O ( 0.000000, 0.000000, 0.000091) 45 O ( 0.000000, 0.000000, 0.000091) 46 O ( 0.000000, 0.000000, 0.000138) 47 Ru ( 0.000000, 0.000000, -0.000319) 48 Ru ( 0.000000, 0.000000, 0.000130) 49 Ru ( 0.000000, 0.000000, -0.000177) 50 Ru ( 0.000000, 0.000000, 0.000225) 51 Ru ( 0.000000, 0.000000, -0.000889) 52 Ru ( 0.000000, 0.000000, 0.000400) 53 Ru ( 0.000000, 0.000000, 0.000661) 54 Ru ( 0.000000, 0.000000, 0.000076) 55 Ru ( 0.000000, 0.000000, -0.000326) 56 Ru ( 0.000000, 0.000000, 0.000480) 57 Ru ( 0.000000, 0.000000, -0.000165) 58 Ru ( 0.000000, 0.000000, 0.000044) 59 Ru ( 0.000000, 0.000000, -0.000859) 60 Ru ( 0.000000, 0.000000, 0.000053) 61 Ru ( 0.000000, 0.000000, 0.000640) 62 Ru ( 0.000000, 0.000000, -0.000246) 63 Ru ( 0.000000, 0.000000, 0.000473) 64 Ru ( 0.000000, 0.000000, 0.000006) 65 Ru ( 0.000000, 0.000000, 0.000051) 66 Ru ( 0.000000, 0.000000, -0.000532) 67 Ru ( 0.000000, 0.000000, 0.000090) 68 Ru ( 0.000000, 0.000000, -0.000983) 69 O ( 0.000000, 0.000000, -0.000090) 70 O ( 0.000000, 0.000000, 0.000410) 71 O ( 0.000000, 0.000000, 0.000428) 72 O ( 0.000000, 0.000000, -0.000042) 73 Ni ( 0.000000, 0.000000, 0.002216) 74 Ni ( 0.000000, 0.000000, 0.002231) 75 H ( 0.000000, 0.000000, -0.000007) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +389.383430 Potential: -552.738017 External: +0.000000 XC: -392.330664 Entropy (-ST): -0.433436 Local: +24.665371 -------------------------- Free energy: -531.453316 Extrapolated: -531.236598 Dipole-layer corrected work functions: 5.700613, 6.777011 eV Spin contamination: 0.008180 electrons Fermi level: -6.23881 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.30952 0.26814 -6.30884 0.26743 0 344 -6.30186 0.25973 -6.30159 0.25942 0 345 -6.29782 0.25499 -6.29749 0.25460 0 346 -6.23661 0.16300 -6.23653 0.16286 1 343 -6.31557 0.27426 -6.31535 0.27404 1 344 -6.29768 0.25483 -6.29748 0.25458 1 345 -6.22612 0.14563 -6.22615 0.14568 1 346 -6.19471 0.09758 -6.19461 0.09745 No gap Forces in eV/Ang: 0 O -0.00085 0.04364 -0.33715 1 O -0.00724 -0.00891 0.46103 2 O -0.45991 -0.00010 -0.66563 3 O 0.46231 -0.00026 -0.66752 4 O -0.03196 0.06320 0.14592 5 O 0.01349 0.05345 0.37344 6 O 0.00738 -0.00044 -0.05572 7 O -0.01124 0.00103 -0.04005 8 O 0.00478 -0.00635 0.29086 9 O -0.03365 0.04043 -0.00072 10 O 0.07854 -0.01614 0.01038 11 O 0.11339 -0.01026 0.08728 12 O 0.01026 0.22930 -0.28560 13 O 0.69741 0.00905 -0.05699 14 O -0.00105 -0.04148 -0.33826 15 O -0.00783 0.01121 0.46220 16 O -0.46946 -0.00533 -0.67375 17 O 0.47384 -0.00098 -0.67449 18 O -0.03252 -0.07634 0.11368 19 O 0.02145 -0.04853 0.36885 20 O -0.02145 -0.00269 -0.05520 21 O 0.01654 -0.02151 -0.06161 22 O -0.02064 0.07681 0.21585 23 O 0.00365 -0.00322 -0.04808 24 O -0.04588 -0.00296 0.03082 25 O -0.04326 0.19062 0.08749 26 O -0.01971 -0.11874 -0.18998 27 O 0.25474 0.03537 -0.03716 28 O 0.16838 -0.18556 -0.07772 29 O 0.00147 -0.00081 -0.34610 30 O 0.00988 0.00001 0.47859 31 O -0.47019 0.00526 -0.67389 32 O 0.47427 0.00131 -0.67451 33 O 0.05102 -0.01111 0.10515 34 O -0.01073 -0.00148 0.52938 35 O -0.01911 0.00308 -0.05911 36 O 0.01531 0.02065 -0.06464 37 O -0.09044 -0.01980 -0.48333 38 O 0.15603 0.01863 -0.10650 39 O -0.01017 0.01085 0.02219 40 O -0.14494 -0.20781 0.07807 41 O -0.12517 -0.01829 0.03513 42 O 0.20182 -0.21692 -0.05768 43 O 0.04161 0.11646 -0.07237 44 O -0.00338 0.00519 1.36036 45 O -0.00333 -0.00568 1.36068 46 O 0.01438 -0.00062 1.35915 47 Ru -0.00109 0.01166 1.74021 48 Ru 0.01239 -0.00017 -2.33416 49 Ru 0.02384 -0.06254 0.34368 50 Ru 0.00544 -0.00675 -0.33177 51 Ru 0.02195 0.33994 -0.28066 52 Ru -0.07536 0.01393 -0.16499 53 Ru -0.18484 0.20266 -0.02702 54 Ru -0.15502 -0.14980 0.06164 55 Ru -0.00126 -0.01187 1.74192 56 Ru -0.01506 0.02221 -2.29220 57 Ru 0.02415 0.05748 0.34460 58 Ru 0.00467 0.01926 -0.34477 59 Ru -0.04553 -0.31876 -0.24057 60 Ru -0.02902 0.12860 0.08675 61 Ru -0.26854 -0.03056 -0.68644 62 Ru -0.00076 0.00020 1.76370 63 Ru -0.01497 -0.02213 -2.29165 64 Ru -0.01476 0.00445 0.36039 65 Ru 0.00668 -0.01305 -0.33954 66 Ru 0.08374 -0.02638 0.40277 67 Ru 0.00114 -0.14757 0.03922 68 Ru -0.12137 0.01676 -0.36935 69 O 1.15526 -0.00239 -0.19196 70 O -0.02800 0.05966 0.66016 71 O -0.04630 -0.03492 0.04910 72 O -0.23669 -0.09452 0.06608 73 Ni -0.02530 0.10369 0.11783 74 Ni -0.02969 0.00443 0.09110 75 H -1.21263 0.00343 0.35945 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu ONi O O O O Ru ORu O O OOu O O Ru Ru O Ou O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu 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 3.200572 -0.001040 20.165045 ( 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 -0.001741 0.039425 23.352422 ( 0.0000, 0.0000, 0.0000) 9 O 3.209417 0.015417 22.706243 ( 0.0000, 0.0000, 0.0000) 10 O 1.243266 1.554341 21.416026 ( 0.0000, 0.0000, 0.0000) 11 O 5.149699 1.555152 21.405632 ( 0.0000, 0.0000, 0.0000) 12 O 0.012360 0.060848 25.808354 ( 0.0000, 0.0000, 0.0000) 13 O 4.402202 1.552640 24.707866 ( 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 3.200624 3.109403 20.165649 ( 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 -0.000900 3.062403 23.353048 ( 0.0000, 0.0000, 0.0000) 23 O 3.205187 3.093370 22.704096 ( 0.0000, 0.0000, 0.0000) 24 O 1.249921 4.652345 21.414917 ( 0.0000, 0.0000, 0.0000) 25 O 5.144293 4.647549 21.408858 ( 0.0000, 0.0000, 0.0000) 26 O 0.015964 3.040984 25.809547 ( 0.0000, 0.0000, 0.0000) 27 O 4.425396 4.653340 24.608756 ( 0.0000, 0.0000, 0.0000) 28 O 1.977528 4.658439 24.575150 ( 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 3.190169 6.218602 20.170264 ( 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 0.015023 6.214448 23.328774 ( 0.0000, 0.0000, 0.0000) 38 O 3.206265 6.216743 22.682400 ( 0.0000, 0.0000, 0.0000) 39 O 1.247667 7.781423 21.416687 ( 0.0000, 0.0000, 0.0000) 40 O 5.146822 7.786416 21.411556 ( 0.0000, 0.0000, 0.0000) 41 O 0.056538 6.209105 25.720831 ( 0.0000, 0.0000, 0.0000) 42 O 4.429225 7.776649 24.605891 ( 0.0000, 0.0000, 0.0000) 43 O 1.982848 7.767746 24.571774 ( 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 -0.001963 -0.006538 21.443895 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199179 1.554523 21.460658 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205114 -0.047837 24.886866 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.011639 1.553161 24.726225 ( 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 0.000107 3.114646 21.441982 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192715 4.649213 21.440042 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.203857 3.141804 24.892580 ( 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 -0.004656 6.217377 21.446318 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191833 7.784251 21.440726 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204562 6.211456 24.705348 ( 0.0000, 0.0000, 0.0000) 69 O 3.131527 6.213659 26.587560 ( 0.0000, 0.0000, 0.0000) 70 O 3.191585 3.137266 26.583485 ( 0.0000, 0.0000, 0.0000) 71 O 3.191744 -0.030868 26.575558 ( 0.0000, 0.0000, 0.0000) 72 O 1.993581 1.556660 24.676801 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011578 7.752304 24.574799 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.009172 4.672679 24.575810 ( 0.0000, 0.0000, 1.1000) 75 H 2.180706 6.230629 26.875584 ( 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 03:42:07 -2.29 +inf -532.028487 4 1 +0.0047 iter: 2 03:43:10 -2.46 -2.19 -538.495997 4 1 -0.0011 iter: 3 03:44:13 -2.72 -1.70 -531.366181 3 1 +0.0039 iter: 4 03:45:16 -3.17 -2.73 -531.361591 3 1 +0.0038 iter: 5 03:46:18 -4.16 -2.68 -531.325475 3 1 +0.0039 iter: 6 03:47:21 -4.10 -2.84 -531.317294 3 1 +0.0045 iter: 7 03:48:24 -4.31 -2.88 -531.296708 3 1 +0.0037 iter: 8 03:49:26 -4.48 -3.20 -531.293516 3 1 +0.0027 iter: 9 03:50:29 -5.04 -3.26 -531.292212 3 1 -0.0002 iter: 10 03:51:32 -5.00 -3.31 -531.297308 3 1 -0.0005 iter: 11 03:52:34 -4.98 -3.05 -531.290020 2 1 -0.0007 iter: 12 03:53:37 -5.00 -3.40 -531.289422 2 1 -0.0004 iter: 13 03:54:41 -4.90 -3.35 -531.288236 3 1 +0.0002 iter: 14 03:55:44 -4.74 -3.50 -531.287349 2 1 +0.0002 iter: 15 03:56:46 -4.71 -3.62 -531.287003 3 1 -0.0002 iter: 16 03:57:50 -4.80 -3.71 -531.286450 2 1 -0.0006 iter: 17 03:58:53 -5.00 -3.78 -531.286976 3 1 +0.0000 iter: 18 03:59:56 -5.17 -3.57 -531.286658 2 1 -0.0001 iter: 19 04:00:58 -5.46 -3.72 -531.286333 2 1 -0.0003 iter: 20 04:02:02 -6.20 -3.85 -531.286345 2 1 -0.0007 iter: 21 04:03:05 -6.00 -3.87 -531.286160 2 1 +0.0000 iter: 22 04:04:07 -6.55 -3.99 -531.286223 2 1 +0.0003 iter: 23 04:05:11 -6.81 -3.95 -531.286196 2 1 -0.0004 iter: 24 04:06:14 -6.84 -4.03 -531.286170 2 1 -0.0004 Converged after 24 iterations. Dipole moment: (-65.094306, -51.636905, -0.363197) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000057) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000025) 1 O ( 0.000000, 0.000000, -0.000013) 2 O ( 0.000000, 0.000000, -0.000035) 3 O ( 0.000000, 0.000000, -0.000034) 4 O ( 0.000000, 0.000000, 0.000022) 5 O ( 0.000000, 0.000000, 0.000020) 6 O ( 0.000000, 0.000000, -0.000005) 7 O ( 0.000000, 0.000000, -0.000005) 8 O ( 0.000000, 0.000000, -0.000050) 9 O ( 0.000000, 0.000000, -0.000092) 10 O ( 0.000000, 0.000000, -0.000012) 11 O ( 0.000000, 0.000000, -0.000010) 12 O ( 0.000000, 0.000000, 0.000105) 13 O ( 0.000000, 0.000000, -0.000043) 14 O ( 0.000000, 0.000000, -0.000026) 15 O ( 0.000000, 0.000000, -0.000013) 16 O ( 0.000000, 0.000000, -0.000030) 17 O ( 0.000000, 0.000000, -0.000029) 18 O ( 0.000000, 0.000000, 0.000022) 19 O ( 0.000000, 0.000000, 0.000019) 20 O ( 0.000000, 0.000000, -0.000005) 21 O ( 0.000000, 0.000000, -0.000005) 22 O ( 0.000000, 0.000000, -0.000047) 23 O ( 0.000000, 0.000000, -0.000089) 24 O ( 0.000000, 0.000000, -0.000023) 25 O ( 0.000000, 0.000000, -0.000025) 26 O ( 0.000000, 0.000000, 0.000113) 27 O ( 0.000000, 0.000000, -0.000035) 28 O ( 0.000000, 0.000000, -0.000040) 29 O ( 0.000000, 0.000000, -0.000018) 30 O ( 0.000000, 0.000000, -0.000015) 31 O ( 0.000000, 0.000000, -0.000030) 32 O ( 0.000000, 0.000000, -0.000029) 33 O ( 0.000000, 0.000000, 0.000018) 34 O ( 0.000000, 0.000000, 0.000021) 35 O ( 0.000000, 0.000000, -0.000005) 36 O ( 0.000000, 0.000000, -0.000005) 37 O ( 0.000000, 0.000000, -0.000018) 38 O ( 0.000000, 0.000000, -0.000038) 39 O ( 0.000000, 0.000000, -0.000023) 40 O ( 0.000000, 0.000000, -0.000025) 41 O ( 0.000000, 0.000000, -0.000338) 42 O ( 0.000000, 0.000000, -0.000033) 43 O ( 0.000000, 0.000000, -0.000041) 44 O ( 0.000000, 0.000000, 0.000028) 45 O ( 0.000000, 0.000000, 0.000027) 46 O ( 0.000000, 0.000000, 0.000033) 47 Ru ( 0.000000, 0.000000, -0.000455) 48 Ru ( 0.000000, 0.000000, 0.000014) 49 Ru ( 0.000000, 0.000000, -0.000098) 50 Ru ( 0.000000, 0.000000, 0.000170) 51 Ru ( 0.000000, 0.000000, -0.000573) 52 Ru ( 0.000000, 0.000000, -0.000104) 53 Ru ( 0.000000, 0.000000, 0.000630) 54 Ru ( 0.000000, 0.000000, -0.000425) 55 Ru ( 0.000000, 0.000000, -0.000463) 56 Ru ( 0.000000, 0.000000, 0.000111) 57 Ru ( 0.000000, 0.000000, -0.000095) 58 Ru ( 0.000000, 0.000000, 0.000087) 59 Ru ( 0.000000, 0.000000, -0.000573) 60 Ru ( 0.000000, 0.000000, 0.000152) 61 Ru ( 0.000000, 0.000000, 0.000598) 62 Ru ( 0.000000, 0.000000, -0.000345) 63 Ru ( 0.000000, 0.000000, 0.000110) 64 Ru ( 0.000000, 0.000000, -0.000048) 65 Ru ( 0.000000, 0.000000, 0.000090) 66 Ru ( 0.000000, 0.000000, -0.000573) 67 Ru ( 0.000000, 0.000000, 0.000158) 68 Ru ( 0.000000, 0.000000, -0.000926) 69 O ( 0.000000, 0.000000, -0.000057) 70 O ( 0.000000, 0.000000, 0.000412) 71 O ( 0.000000, 0.000000, 0.000430) 72 O ( 0.000000, 0.000000, -0.000046) 73 Ni ( 0.000000, 0.000000, 0.001482) 74 Ni ( 0.000000, 0.000000, 0.001438) 75 H ( 0.000000, 0.000000, -0.000007) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +384.560786 Potential: -548.751140 External: +0.000000 XC: -391.533891 Entropy (-ST): -0.431821 Local: +24.653986 -------------------------- Free energy: -531.502081 Extrapolated: -531.286170 Dipole-layer corrected work functions: 5.706130, 6.808039 eV Spin contamination: 0.007603 electrons Fermi level: -6.25708 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.32720 0.26752 -6.32681 0.26711 0 344 -6.31923 0.25869 -6.31915 0.25860 0 345 -6.31690 0.25596 -6.31686 0.25591 0 346 -6.25108 0.15666 -6.25108 0.15668 1 343 -6.33529 0.27564 -6.33528 0.27564 1 344 -6.31727 0.25639 -6.31732 0.25645 1 345 -6.24421 0.14533 -6.24436 0.14557 1 346 -6.21268 0.09717 -6.21274 0.09726 No gap Forces in eV/Ang: 0 O -0.00075 0.04159 -0.34689 1 O -0.00669 -0.00802 0.47305 2 O -0.45534 -0.00010 -0.68122 3 O 0.45775 -0.00019 -0.68301 4 O -0.02368 0.03719 0.08335 5 O 0.00981 0.06487 0.37163 6 O 0.01644 -0.00073 -0.05255 7 O -0.02003 0.00014 -0.03992 8 O 0.00592 -0.02540 0.12872 9 O -0.02792 0.02806 0.01947 10 O 0.06770 -0.00947 0.00209 11 O 0.04629 -0.00908 0.06710 12 O 0.01696 0.12757 -0.13364 13 O 0.38947 -0.00563 -0.03116 14 O -0.00092 -0.04016 -0.34785 15 O -0.00728 0.00968 0.47467 16 O -0.46556 -0.00543 -0.68810 17 O 0.46959 -0.00157 -0.68856 18 O -0.02525 -0.04308 0.06253 19 O 0.01610 -0.06194 0.36776 20 O -0.01375 -0.00510 -0.05424 21 O 0.00879 -0.02051 -0.05962 22 O -0.01222 0.07529 0.10282 23 O -0.00237 -0.00973 -0.00066 24 O -0.03359 -0.03247 0.03059 25 O -0.01448 0.09198 0.07392 26 O 0.00327 -0.09765 -0.11917 27 O 0.14566 0.04582 -0.05924 28 O 0.05720 -0.08538 -0.05389 29 O 0.00102 -0.00029 -0.35357 30 O 0.00838 0.00057 0.49321 31 O -0.46600 0.00542 -0.68833 32 O 0.46976 0.00188 -0.68863 33 O 0.02581 -0.01327 0.04825 34 O -0.00504 0.00023 0.57273 35 O -0.01188 0.00550 -0.05755 36 O 0.00759 0.02015 -0.06209 37 O -0.07453 -0.01042 -0.23062 38 O 0.09922 0.00917 -0.07545 39 O -0.00633 0.03659 0.02073 40 O -0.06648 -0.09683 0.06460 41 O -0.06765 0.00204 0.03307 42 O 0.09231 -0.12813 -0.05641 43 O -0.02511 0.08397 -0.02709 44 O -0.00337 0.00463 1.34548 45 O -0.00331 -0.00524 1.34601 46 O 0.01183 -0.00022 1.34443 47 Ru -0.00099 0.01204 1.71753 48 Ru 0.01169 0.00003 -2.33694 49 Ru 0.02321 -0.06446 0.35658 50 Ru 0.00460 -0.00497 -0.34784 51 Ru -0.00367 0.10327 -0.13276 52 Ru -0.01983 -0.00465 -0.11105 53 Ru -0.01729 0.15008 -0.01962 54 Ru -0.09954 -0.02658 -0.00776 55 Ru -0.00104 -0.01231 1.71862 56 Ru -0.01284 0.02156 -2.29979 57 Ru 0.02420 0.06177 0.35391 58 Ru 0.00481 0.03519 -0.34343 59 Ru -0.03936 -0.10666 -0.11704 60 Ru -0.01047 0.06573 0.03296 61 Ru -0.06962 -0.05735 0.14356 62 Ru -0.00068 0.00022 1.74041 63 Ru -0.01280 -0.02204 -2.29861 64 Ru -0.01401 0.00247 0.36404 65 Ru 0.00655 -0.03102 -0.33884 66 Ru 0.04978 -0.00903 0.19344 67 Ru 0.00358 -0.05753 0.02258 68 Ru -0.04975 -0.00547 -0.23720 69 O -0.57609 0.01774 0.29685 70 O -0.02855 0.05477 -0.15551 71 O -0.04746 -0.04281 0.01086 72 O -0.17140 -0.08017 0.05825 73 Ni -0.00513 0.04257 0.06725 74 Ni 0.00199 0.00308 0.04846 75 H 0.29558 -0.02577 -0.10572 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu ONi O O O O Ru ORu O O OOu O O Ru Ru O Ou O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu 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 3.200141 -0.000324 20.166661 ( 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 -0.001642 0.039042 23.355106 ( 0.0000, 0.0000, 0.0000) 9 O 3.208920 0.015936 22.706520 ( 0.0000, 0.0000, 0.0000) 10 O 1.244463 1.554158 21.416086 ( 0.0000, 0.0000, 0.0000) 11 O 5.150690 1.554993 21.406846 ( 0.0000, 0.0000, 0.0000) 12 O 0.012633 0.063338 25.805614 ( 0.0000, 0.0000, 0.0000) 13 O 4.409797 1.552585 24.707255 ( 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 3.200168 3.108566 20.166873 ( 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 -0.001135 3.063704 23.355145 ( 0.0000, 0.0000, 0.0000) 23 O 3.205164 3.093221 22.703948 ( 0.0000, 0.0000, 0.0000) 24 O 1.249307 4.651871 21.415444 ( 0.0000, 0.0000, 0.0000) 25 O 5.143961 4.649418 21.410170 ( 0.0000, 0.0000, 0.0000) 26 O 0.015954 3.039242 25.807291 ( 0.0000, 0.0000, 0.0000) 27 O 4.428219 4.654099 24.607799 ( 0.0000, 0.0000, 0.0000) 28 O 1.978834 4.656679 24.574153 ( 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 3.190687 6.218380 20.171259 ( 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 0.013693 6.214242 23.324073 ( 0.0000, 0.0000, 0.0000) 38 O 3.208138 6.216929 22.681011 ( 0.0000, 0.0000, 0.0000) 39 O 1.247547 7.781978 21.417048 ( 0.0000, 0.0000, 0.0000) 40 O 5.145450 7.784428 21.412707 ( 0.0000, 0.0000, 0.0000) 41 O 0.055207 6.209081 25.721407 ( 0.0000, 0.0000, 0.0000) 42 O 4.431131 7.774186 24.604916 ( 0.0000, 0.0000, 0.0000) 43 O 1.982608 7.769286 24.571177 ( 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 -0.001952 -0.004076 21.441182 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198677 1.554497 21.458590 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204333 -0.045100 24.886507 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009765 1.552347 24.726291 ( 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 -0.000589 3.112197 21.439610 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192482 4.650526 21.440765 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.202084 3.140894 24.892656 ( 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 -0.003701 6.217171 21.450253 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191888 7.783001 21.441163 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.203498 6.211426 24.700882 ( 0.0000, 0.0000, 0.0000) 69 O 3.126604 6.213907 26.591261 ( 0.0000, 0.0000, 0.0000) 70 O 3.191095 3.138224 26.583161 ( 0.0000, 0.0000, 0.0000) 71 O 3.190930 -0.031582 26.575855 ( 0.0000, 0.0000, 0.0000) 72 O 1.990441 1.555238 24.677826 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011431 7.753213 24.576103 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.009115 4.672736 24.576768 ( 0.0000, 0.0000, 1.1000) 75 H 2.181442 6.230270 26.875107 ( 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 04:08:44 -2.78 +inf -533.588667 3 1 -0.0006 iter: 2 04:09:47 -1.99 -1.94 -566.218741 4 1 -0.0008 iter: 3 04:10:50 -2.12 -1.37 -531.762392 4 1 -0.0002 iter: 4 04:11:53 -3.26 -2.26 -531.347385 3 1 -0.0002 iter: 5 04:12:56 -3.95 -2.78 -531.321223 3 1 -0.0003 iter: 6 04:13:59 -4.22 -2.99 -531.311817 2 1 -0.0005 iter: 7 04:15:03 -4.14 -3.12 -531.320038 3 1 -0.0004 iter: 8 04:16:07 -4.80 -2.96 -531.303437 3 1 -0.0005 iter: 9 04:17:12 -5.19 -3.42 -531.302371 3 1 -0.0005 iter: 10 04:18:16 -5.25 -3.49 -531.301443 2 1 -0.0008 iter: 11 04:19:20 -5.56 -3.56 -531.301377 2 1 -0.0012 iter: 12 04:20:25 -5.93 -3.59 -531.301638 2 1 -0.0014 iter: 13 04:21:29 -5.98 -3.51 -531.301051 2 1 -0.0007 iter: 14 04:22:34 -5.65 -3.67 -531.300884 2 1 -0.0009 iter: 15 04:23:38 -5.52 -3.76 -531.300675 3 1 -0.0010 iter: 16 04:24:42 -5.70 -3.79 -531.301853 3 1 -0.0014 iter: 17 04:25:46 -5.94 -3.50 -531.300540 2 1 -0.0005 iter: 18 04:26:50 -6.02 -3.89 -531.300348 3 1 -0.0008 iter: 19 04:27:55 -6.03 -4.03 -531.300315 2 1 -0.0001 Converged after 19 iterations. Dipole moment: (-64.907314, -52.109718, -0.364671) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000183) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000016) 1 O ( 0.000000, 0.000000, -0.000013) 2 O ( 0.000000, 0.000000, -0.000016) 3 O ( 0.000000, 0.000000, -0.000016) 4 O ( 0.000000, 0.000000, 0.000013) 5 O ( 0.000000, 0.000000, 0.000013) 6 O ( 0.000000, 0.000000, -0.000004) 7 O ( 0.000000, 0.000000, -0.000004) 8 O ( 0.000000, 0.000000, -0.000023) 9 O ( 0.000000, 0.000000, -0.000040) 10 O ( 0.000000, 0.000000, -0.000012) 11 O ( 0.000000, 0.000000, -0.000010) 12 O ( 0.000000, 0.000000, 0.000092) 13 O ( 0.000000, 0.000000, -0.000016) 14 O ( 0.000000, 0.000000, -0.000017) 15 O ( 0.000000, 0.000000, -0.000013) 16 O ( 0.000000, 0.000000, -0.000012) 17 O ( 0.000000, 0.000000, -0.000012) 18 O ( 0.000000, 0.000000, 0.000013) 19 O ( 0.000000, 0.000000, 0.000012) 20 O ( 0.000000, 0.000000, -0.000004) 21 O ( 0.000000, 0.000000, -0.000004) 22 O ( 0.000000, 0.000000, -0.000022) 23 O ( 0.000000, 0.000000, -0.000039) 24 O ( 0.000000, 0.000000, -0.000014) 25 O ( 0.000000, 0.000000, -0.000015) 26 O ( 0.000000, 0.000000, 0.000099) 27 O ( 0.000000, 0.000000, -0.000009) 28 O ( 0.000000, 0.000000, -0.000012) 29 O ( 0.000000, 0.000000, -0.000010) 30 O ( 0.000000, 0.000000, -0.000014) 31 O ( 0.000000, 0.000000, -0.000012) 32 O ( 0.000000, 0.000000, -0.000012) 33 O ( 0.000000, 0.000000, 0.000011) 34 O ( 0.000000, 0.000000, 0.000013) 35 O ( 0.000000, 0.000000, -0.000004) 36 O ( 0.000000, 0.000000, -0.000004) 37 O ( 0.000000, 0.000000, -0.000013) 38 O ( 0.000000, 0.000000, -0.000014) 39 O ( 0.000000, 0.000000, -0.000013) 40 O ( 0.000000, 0.000000, -0.000015) 41 O ( 0.000000, 0.000000, -0.000230) 42 O ( 0.000000, 0.000000, -0.000009) 43 O ( 0.000000, 0.000000, -0.000014) 44 O ( 0.000000, 0.000000, -0.000005) 45 O ( 0.000000, 0.000000, -0.000005) 46 O ( 0.000000, 0.000000, -0.000003) 47 Ru ( 0.000000, 0.000000, -0.000219) 48 Ru ( 0.000000, 0.000000, -0.000060) 49 Ru ( 0.000000, 0.000000, -0.000065) 50 Ru ( 0.000000, 0.000000, 0.000107) 51 Ru ( 0.000000, 0.000000, -0.000379) 52 Ru ( 0.000000, 0.000000, -0.000066) 53 Ru ( 0.000000, 0.000000, 0.000241) 54 Ru ( 0.000000, 0.000000, -0.000031) 55 Ru ( 0.000000, 0.000000, -0.000223) 56 Ru ( 0.000000, 0.000000, -0.000022) 57 Ru ( 0.000000, 0.000000, -0.000064) 58 Ru ( 0.000000, 0.000000, 0.000063) 59 Ru ( 0.000000, 0.000000, -0.000378) 60 Ru ( 0.000000, 0.000000, 0.000160) 61 Ru ( 0.000000, 0.000000, 0.000224) 62 Ru ( 0.000000, 0.000000, -0.000147) 63 Ru ( 0.000000, 0.000000, -0.000022) 64 Ru ( 0.000000, 0.000000, -0.000053) 65 Ru ( 0.000000, 0.000000, 0.000065) 66 Ru ( 0.000000, 0.000000, -0.000356) 67 Ru ( 0.000000, 0.000000, 0.000162) 68 Ru ( 0.000000, 0.000000, -0.000284) 69 O ( 0.000000, 0.000000, 0.000024) 70 O ( 0.000000, 0.000000, 0.000174) 71 O ( 0.000000, 0.000000, 0.000183) 72 O ( 0.000000, 0.000000, -0.000018) 73 Ni ( 0.000000, 0.000000, 0.000877) 74 Ni ( 0.000000, 0.000000, 0.000842) 75 H ( 0.000000, 0.000000, -0.000003) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +385.152554 Potential: -549.306238 External: +0.000000 XC: -391.625633 Entropy (-ST): -0.432267 Local: +24.695135 -------------------------- Free energy: -531.516448 Extrapolated: -531.300315 Dipole-layer corrected work functions: 5.705642, 6.812024 eV Spin contamination: 0.004210 electrons Fermi level: -6.25883 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.32801 0.26652 -6.32781 0.26630 0 344 -6.32059 0.25824 -6.32057 0.25821 0 345 -6.31852 0.25580 -6.31847 0.25574 0 346 -6.25105 0.15372 -6.25100 0.15365 1 343 -6.33725 0.27585 -6.33723 0.27583 1 344 -6.32004 0.25760 -6.32010 0.25767 1 345 -6.24620 0.14573 -6.24627 0.14584 1 346 -6.21438 0.09710 -6.21444 0.09718 No gap Forces in eV/Ang: 0 O -0.00093 0.04463 -0.34583 1 O -0.00658 -0.00634 0.46976 2 O -0.45582 -0.00016 -0.68314 3 O 0.45827 -0.00024 -0.68495 4 O -0.01493 0.02966 0.06194 5 O 0.00503 0.06765 0.37719 6 O 0.01619 -0.00091 -0.04974 7 O -0.01918 -0.00027 -0.03974 8 O 0.00462 -0.02340 0.07832 9 O -0.02026 0.02721 0.02179 10 O 0.03612 -0.00997 0.00400 11 O 0.04057 -0.00834 0.06383 12 O 0.00929 0.09226 -0.07810 13 O 0.23861 -0.01385 -0.02751 14 O -0.00093 -0.04399 -0.34635 15 O -0.00723 0.00803 0.47096 16 O -0.46615 -0.00546 -0.69000 17 O 0.47007 -0.00179 -0.69042 18 O -0.01779 -0.03427 0.04621 19 O 0.01044 -0.06668 0.36959 20 O -0.01496 -0.00691 -0.04887 21 O 0.00977 -0.01959 -0.05413 22 O -0.00820 0.07025 0.05767 23 O -0.00190 -0.01604 0.02048 24 O -0.02674 -0.02608 0.02354 25 O 0.00037 0.05514 0.06143 26 O 0.00545 -0.07193 -0.07866 27 O 0.09849 0.04894 -0.03879 28 O 0.03294 -0.09545 -0.07096 29 O 0.00072 0.00010 -0.34758 30 O 0.00808 0.00033 0.49303 31 O -0.46650 0.00547 -0.69026 32 O 0.47017 0.00212 -0.69051 33 O 0.01213 -0.01110 0.03371 34 O -0.00099 0.00056 0.56784 35 O -0.01325 0.00730 -0.05134 36 O 0.00855 0.01945 -0.05604 37 O -0.06165 -0.00306 -0.15535 38 O 0.07627 0.00644 -0.03338 39 O -0.00373 0.03106 0.01591 40 O -0.03609 -0.05857 0.05280 41 O -0.06573 0.00061 0.00230 42 O 0.05182 -0.12388 -0.02413 43 O -0.03411 0.08398 -0.04098 44 O -0.00331 0.00492 1.36184 45 O -0.00345 -0.00557 1.36239 46 O 0.01200 -0.00008 1.35964 47 Ru -0.00098 0.01240 1.70684 48 Ru 0.01187 0.00020 -2.33107 49 Ru 0.02295 -0.06664 0.36894 50 Ru 0.00441 -0.00317 -0.35308 51 Ru -0.00446 0.00069 -0.05099 52 Ru -0.00301 -0.00572 -0.04176 53 Ru 0.03508 0.06722 -0.01990 54 Ru -0.07095 0.00664 -0.03594 55 Ru -0.00098 -0.01256 1.70792 56 Ru -0.01239 0.02131 -2.29688 57 Ru 0.02418 0.06374 0.36554 58 Ru 0.00484 0.05142 -0.33045 59 Ru -0.02205 -0.00811 -0.04058 60 Ru -0.00472 0.01345 0.01500 61 Ru 0.02184 -0.02042 0.02877 62 Ru -0.00076 0.00016 1.72794 63 Ru -0.01253 -0.02188 -2.29582 64 Ru -0.01369 0.00236 0.37467 65 Ru 0.00621 -0.04885 -0.32650 66 Ru 0.01948 -0.00040 0.08513 67 Ru 0.00404 -0.00472 0.01517 68 Ru 0.09028 0.00825 -0.04216 69 O -0.16221 0.00774 0.04019 70 O -0.01740 0.04556 -0.08414 71 O -0.03124 -0.03990 -0.01808 72 O -0.07106 -0.05964 0.03666 73 Ni -0.01773 0.02506 0.03031 74 Ni -0.00751 -0.00917 0.01789 75 H 0.05758 -0.01940 -0.02863 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu ONi O O O O Ru ORu O O OOu O O Ru Ru O Ou O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu 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 3.199505 0.000887 20.169265 ( 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 -0.001470 0.038253 23.358877 ( 0.0000, 0.0000, 0.0000) 9 O 3.208112 0.016957 22.707211 ( 0.0000, 0.0000, 0.0000) 10 O 1.246058 1.553784 21.416240 ( 0.0000, 0.0000, 0.0000) 11 O 5.152413 1.554684 21.409222 ( 0.0000, 0.0000, 0.0000) 12 O 0.013007 0.067276 25.801842 ( 0.0000, 0.0000, 0.0000) 13 O 4.420638 1.552210 24.706154 ( 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 3.199445 3.107155 20.168835 ( 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 -0.001490 3.066261 23.357968 ( 0.0000, 0.0000, 0.0000) 23 O 3.205112 3.092724 22.704341 ( 0.0000, 0.0000, 0.0000) 24 O 1.248252 4.650984 21.416346 ( 0.0000, 0.0000, 0.0000) 25 O 5.143752 4.652032 21.412517 ( 0.0000, 0.0000, 0.0000) 26 O 0.016053 3.036382 25.803898 ( 0.0000, 0.0000, 0.0000) 27 O 4.432505 4.655786 24.606314 ( 0.0000, 0.0000, 0.0000) 28 O 1.980590 4.653018 24.571682 ( 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 3.191321 6.217973 20.172778 ( 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 0.011328 6.214038 23.317035 ( 0.0000, 0.0000, 0.0000) 38 O 3.211248 6.217214 22.679357 ( 0.0000, 0.0000, 0.0000) 39 O 1.247379 7.783049 21.417663 ( 0.0000, 0.0000, 0.0000) 40 O 5.143639 7.781638 21.414739 ( 0.0000, 0.0000, 0.0000) 41 O 0.052649 6.209047 25.721757 ( 0.0000, 0.0000, 0.0000) 42 O 4.433694 7.769426 24.603775 ( 0.0000, 0.0000, 0.0000) 43 O 1.981690 7.772396 24.569679 ( 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 -0.002019 -0.002386 21.438169 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198240 1.554364 21.456328 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204579 -0.041818 24.885773 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006801 1.551889 24.725479 ( 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 -0.001545 3.110358 21.437096 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192202 4.651662 21.441634 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.201420 3.139940 24.891874 ( 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 -0.002634 6.217025 21.454917 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192020 7.782081 21.441824 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.205294 6.211679 24.697276 ( 0.0000, 0.0000, 0.0000) 69 O 3.123104 6.214201 26.593237 ( 0.0000, 0.0000, 0.0000) 70 O 3.190380 3.139946 26.582286 ( 0.0000, 0.0000, 0.0000) 71 O 3.189680 -0.033006 26.575584 ( 0.0000, 0.0000, 0.0000) 72 O 1.986831 1.552885 24.679346 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010837 7.754462 24.577669 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.008821 4.672517 24.577810 ( 0.0000, 0.0000, 1.1000) 75 H 2.180459 6.229621 26.874990 ( 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 04:30:25 -2.79 +inf -531.374814 3 1 +0.0002 iter: 2 04:31:29 -3.26 -2.70 -532.106026 3 1 +0.0014 iter: 3 04:32:34 -3.62 -2.12 -531.319290 3 1 -0.0001 iter: 4 04:33:37 -4.24 -3.03 -531.314027 3 1 -0.0004 iter: 5 04:34:42 -4.58 -3.15 -531.311434 3 1 -0.0003 iter: 6 04:35:46 -4.69 -3.25 -531.321232 3 1 -0.0010 iter: 7 04:36:50 -5.08 -2.99 -531.309432 3 1 -0.0001 iter: 8 04:37:55 -5.13 -3.39 -531.308119 3 1 +0.0003 iter: 9 04:38:59 -5.39 -3.50 -531.307833 2 1 +0.0000 iter: 10 04:40:04 -5.46 -3.53 -531.307049 2 1 -0.0004 iter: 11 04:41:08 -5.64 -3.71 -531.306953 2 1 -0.0004 iter: 12 04:42:12 -5.74 -3.74 -531.306741 2 1 -0.0004 iter: 13 04:43:16 -6.19 -3.72 -531.306749 2 1 -0.0007 iter: 14 04:44:20 -5.60 -3.78 -531.306761 2 1 +0.0004 iter: 15 04:45:25 -5.92 -3.73 -531.306625 2 1 +0.0004 iter: 16 04:46:29 -6.05 -3.81 -531.306623 2 1 +0.0002 iter: 17 04:47:33 -6.36 -4.12 -531.306601 2 1 +0.0006 Converged after 17 iterations. Dipole moment: (-64.541696, -52.629321, -0.366652) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000753) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000016) 1 O ( 0.000000, 0.000000, -0.000010) 2 O ( 0.000000, 0.000000, -0.000018) 3 O ( 0.000000, 0.000000, -0.000018) 4 O ( 0.000000, 0.000000, 0.000011) 5 O ( 0.000000, 0.000000, 0.000012) 6 O ( 0.000000, 0.000000, -0.000003) 7 O ( 0.000000, 0.000000, -0.000003) 8 O ( 0.000000, 0.000000, -0.000027) 9 O ( 0.000000, 0.000000, -0.000044) 10 O ( 0.000000, 0.000000, -0.000005) 11 O ( 0.000000, 0.000000, -0.000004) 12 O ( 0.000000, 0.000000, 0.000105) 13 O ( 0.000000, 0.000000, -0.000018) 14 O ( 0.000000, 0.000000, -0.000016) 15 O ( 0.000000, 0.000000, -0.000010) 16 O ( 0.000000, 0.000000, -0.000015) 17 O ( 0.000000, 0.000000, -0.000015) 18 O ( 0.000000, 0.000000, 0.000011) 19 O ( 0.000000, 0.000000, 0.000012) 20 O ( 0.000000, 0.000000, -0.000003) 21 O ( 0.000000, 0.000000, -0.000003) 22 O ( 0.000000, 0.000000, -0.000026) 23 O ( 0.000000, 0.000000, -0.000043) 24 O ( 0.000000, 0.000000, -0.000011) 25 O ( 0.000000, 0.000000, -0.000011) 26 O ( 0.000000, 0.000000, 0.000111) 27 O ( 0.000000, 0.000000, -0.000006) 28 O ( 0.000000, 0.000000, -0.000010) 29 O ( 0.000000, 0.000000, -0.000011) 30 O ( 0.000000, 0.000000, -0.000010) 31 O ( 0.000000, 0.000000, -0.000015) 32 O ( 0.000000, 0.000000, -0.000014) 33 O ( 0.000000, 0.000000, 0.000007) 34 O ( 0.000000, 0.000000, 0.000012) 35 O ( 0.000000, 0.000000, -0.000003) 36 O ( 0.000000, 0.000000, -0.000003) 37 O ( 0.000000, 0.000000, -0.000013) 38 O ( 0.000000, 0.000000, -0.000015) 39 O ( 0.000000, 0.000000, -0.000011) 40 O ( 0.000000, 0.000000, -0.000011) 41 O ( 0.000000, 0.000000, -0.000187) 42 O ( 0.000000, 0.000000, -0.000006) 43 O ( 0.000000, 0.000000, -0.000011) 44 O ( 0.000000, 0.000000, 0.000004) 45 O ( 0.000000, 0.000000, 0.000004) 46 O ( 0.000000, 0.000000, -0.000003) 47 Ru ( 0.000000, 0.000000, -0.000244) 48 Ru ( 0.000000, 0.000000, 0.000007) 49 Ru ( 0.000000, 0.000000, -0.000046) 50 Ru ( 0.000000, 0.000000, 0.000090) 51 Ru ( 0.000000, 0.000000, -0.000303) 52 Ru ( 0.000000, 0.000000, -0.000087) 53 Ru ( 0.000000, 0.000000, 0.000262) 54 Ru ( 0.000000, 0.000000, 0.000044) 55 Ru ( 0.000000, 0.000000, -0.000249) 56 Ru ( 0.000000, 0.000000, -0.000013) 57 Ru ( 0.000000, 0.000000, -0.000045) 58 Ru ( 0.000000, 0.000000, 0.000051) 59 Ru ( 0.000000, 0.000000, -0.000295) 60 Ru ( 0.000000, 0.000000, 0.000078) 61 Ru ( 0.000000, 0.000000, 0.000249) 62 Ru ( 0.000000, 0.000000, -0.000163) 63 Ru ( 0.000000, 0.000000, -0.000012) 64 Ru ( 0.000000, 0.000000, -0.000037) 65 Ru ( 0.000000, 0.000000, 0.000053) 66 Ru ( 0.000000, 0.000000, -0.000302) 67 Ru ( 0.000000, 0.000000, 0.000077) 68 Ru ( 0.000000, 0.000000, 0.000051) 69 O ( 0.000000, 0.000000, 0.000073) 70 O ( 0.000000, 0.000000, 0.000194) 71 O ( 0.000000, 0.000000, 0.000201) 72 O ( 0.000000, 0.000000, -0.000019) 73 Ni ( 0.000000, 0.000000, 0.000767) 74 Ni ( 0.000000, 0.000000, 0.000723) 75 H ( 0.000000, 0.000000, -0.000002) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +385.166479 Potential: -549.254838 External: +0.000000 XC: -391.695447 Entropy (-ST): -0.432443 Local: +24.693426 -------------------------- Free energy: -531.522823 Extrapolated: -531.306601 Dipole-layer corrected work functions: 5.705962, 6.818351 eV Spin contamination: 0.003391 electrons Fermi level: -6.26216 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.33170 0.26692 -6.33152 0.26672 0 344 -6.32427 0.25866 -6.32419 0.25856 0 345 -6.32083 0.25459 -6.32076 0.25451 0 346 -6.25268 0.15091 -6.25254 0.15068 1 343 -6.34086 0.27612 -6.34081 0.27607 1 344 -6.32425 0.25863 -6.32427 0.25866 1 345 -6.25005 0.14658 -6.25012 0.14670 1 346 -6.21757 0.09692 -6.21761 0.09697 No gap Forces in eV/Ang: 0 O -0.00079 0.04463 -0.34765 1 O -0.00605 -0.00512 0.47517 2 O -0.45239 -0.00017 -0.68509 3 O 0.45468 -0.00025 -0.68704 4 O -0.00263 0.01755 0.02194 5 O -0.00036 0.07414 0.38142 6 O 0.01520 -0.00121 -0.04366 7 O -0.01809 -0.00101 -0.03553 8 O -0.00288 -0.03215 -0.02256 9 O -0.00372 0.01819 0.02212 10 O -0.00852 -0.00855 -0.00451 11 O 0.01460 -0.00805 0.04286 12 O 0.00528 0.02079 0.03272 13 O 0.03979 -0.01909 -0.03162 14 O -0.00059 -0.04461 -0.34787 15 O -0.00678 0.00673 0.47564 16 O -0.46238 -0.00547 -0.69192 17 O 0.46629 -0.00217 -0.69223 18 O -0.00657 -0.01939 0.01760 19 O 0.00364 -0.07627 0.37191 20 O -0.01494 -0.00811 -0.04395 21 O 0.00961 -0.01893 -0.04946 22 O -0.00656 0.06206 -0.02302 23 O 0.00549 -0.02096 0.02875 24 O -0.00360 -0.02227 0.01535 25 O 0.01071 0.00343 0.04370 26 O 0.01349 -0.02674 0.00529 27 O 0.00836 0.04067 -0.02479 28 O 0.00703 -0.07427 -0.06354 29 O 0.00028 0.00010 -0.34480 30 O 0.00794 0.00005 0.50274 31 O -0.46264 0.00548 -0.69219 32 O 0.46638 0.00247 -0.69231 33 O -0.00086 -0.00847 0.01640 34 O 0.00172 0.00099 0.56920 35 O -0.01388 0.00849 -0.04524 36 O 0.00874 0.01918 -0.05040 37 O -0.03780 0.00339 -0.00457 38 O 0.04387 -0.00258 -0.00899 39 O 0.00935 0.02771 0.00920 40 O 0.00369 -0.00395 0.03142 41 O -0.04735 0.00344 -0.01817 42 O -0.00925 -0.09031 -0.00738 43 O -0.01202 0.07559 -0.03703 44 O -0.00322 0.00591 1.36086 45 O -0.00354 -0.00655 1.36150 46 O 0.01188 0.00012 1.35805 47 Ru -0.00107 0.01283 1.70407 48 Ru 0.01253 0.00030 -2.31790 49 Ru 0.02106 -0.06527 0.37605 50 Ru 0.00559 -0.00161 -0.36128 51 Ru -0.00025 -0.06635 0.04607 52 Ru 0.01324 0.00146 0.03212 53 Ru 0.05414 -0.02957 -0.03612 54 Ru 0.01908 0.03339 -0.06712 55 Ru -0.00100 -0.01291 1.70471 56 Ru -0.01253 0.02243 -2.28594 57 Ru 0.02265 0.06231 0.37051 58 Ru 0.00437 0.06898 -0.33627 59 Ru 0.00423 0.05744 0.04304 60 Ru -0.00149 -0.02681 0.01186 61 Ru 0.08879 0.01288 -0.00384 62 Ru -0.00062 0.00010 1.72288 63 Ru -0.01297 -0.02299 -2.28498 64 Ru -0.01219 0.00193 0.37396 65 Ru 0.00543 -0.06745 -0.33358 66 Ru -0.01610 0.00528 -0.05035 67 Ru -0.00319 0.02941 0.01898 68 Ru 0.07489 0.00117 0.06138 69 O -0.01880 -0.00156 -0.09540 70 O -0.01025 0.03436 -0.08639 71 O -0.01645 -0.03813 -0.03738 72 O 0.06976 -0.02750 0.01080 73 Ni -0.00293 -0.00671 -0.01696 74 Ni 0.01591 -0.00707 -0.02494 75 H -0.06501 -0.01617 -0.00082 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu ONi O O O O Ru ORu O O OOu O O Ru Ru O Ou O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu 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 3.199324 0.001424 20.170170 ( 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 -0.001482 0.037572 23.359334 ( 0.0000, 0.0000, 0.0000) 9 O 3.207881 0.017455 22.707702 ( 0.0000, 0.0000, 0.0000) 10 O 1.246279 1.553571 21.416194 ( 0.0000, 0.0000, 0.0000) 11 O 5.153002 1.554491 21.410391 ( 0.0000, 0.0000, 0.0000) 12 O 0.013178 0.068446 25.801544 ( 0.0000, 0.0000, 0.0000) 13 O 4.423665 1.551839 24.705414 ( 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 3.199184 3.106546 20.169535 ( 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 -0.001674 3.067783 23.358221 ( 0.0000, 0.0000, 0.0000) 23 O 3.205192 3.092294 22.704848 ( 0.0000, 0.0000, 0.0000) 24 O 1.247977 4.650439 21.416784 ( 0.0000, 0.0000, 0.0000) 25 O 5.143860 4.652664 21.413709 ( 0.0000, 0.0000, 0.0000) 26 O 0.016288 3.035347 25.803257 ( 0.0000, 0.0000, 0.0000) 27 O 4.433559 4.656773 24.605589 ( 0.0000, 0.0000, 0.0000) 28 O 1.981097 4.651098 24.570188 ( 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 3.191454 6.217751 20.173370 ( 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 0.010228 6.214042 23.315451 ( 0.0000, 0.0000, 0.0000) 38 O 3.212613 6.217232 22.678817 ( 0.0000, 0.0000, 0.0000) 39 O 1.247495 7.783717 21.417940 ( 0.0000, 0.0000, 0.0000) 40 O 5.143292 7.780960 21.415668 ( 0.0000, 0.0000, 0.0000) 41 O 0.051368 6.209097 25.721578 ( 0.0000, 0.0000, 0.0000) 42 O 4.434115 7.767008 24.603380 ( 0.0000, 0.0000, 0.0000) 43 O 1.981338 7.774240 24.568800 ( 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 -0.002032 -0.002954 21.438194 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198339 1.554366 21.456299 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205411 -0.041529 24.885038 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006490 1.552281 24.724275 ( 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 -0.001689 3.110761 21.437178 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192112 4.651534 21.442032 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.202577 3.139910 24.891760 ( 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 -0.002639 6.217067 21.455191 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191992 7.782290 21.442277 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.206630 6.211726 24.697251 ( 0.0000, 0.0000, 0.0000) 69 O 3.121623 6.214246 26.592422 ( 0.0000, 0.0000, 0.0000) 70 O 3.190055 3.140858 26.580669 ( 0.0000, 0.0000, 0.0000) 71 O 3.189142 -0.033911 26.574969 ( 0.0000, 0.0000, 0.0000) 72 O 1.987108 1.551944 24.679853 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010693 7.754629 24.577759 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.009038 4.672379 24.577656 ( 0.0000, 0.0000, 1.1000) 75 H 2.179431 6.229222 26.874877 ( 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 04:50:02 -3.20 +inf -533.618400 3 1 +0.0020 iter: 2 04:51:06 -1.83 -1.87 -573.633404 4 1 +0.0023 iter: 3 04:52:10 -2.24 -1.33 -533.133678 4 1 +0.0011 iter: 4 04:53:14 -2.59 -2.03 -531.507704 3 1 +0.0011 iter: 5 04:54:19 -2.70 -2.49 -531.517544 3 1 +0.0009 iter: 6 04:55:23 -3.92 -2.42 -531.321843 3 1 +0.0007 iter: 7 04:56:27 -4.65 -3.15 -531.317995 3 1 +0.0005 iter: 8 04:57:32 -4.66 -3.24 -531.311194 3 1 +0.0002 iter: 9 04:58:37 -5.14 -3.44 -531.309303 3 1 +0.0003 iter: 10 04:59:41 -5.38 -3.64 -531.309011 2 1 +0.0003 iter: 11 05:00:45 -5.70 -3.64 -531.308396 2 1 +0.0003 iter: 12 05:01:50 -6.20 -3.79 -531.308381 2 1 +0.0004 iter: 13 05:02:54 -6.25 -3.87 -531.308373 2 1 +0.0003 iter: 14 05:03:58 -6.50 -3.84 -531.308288 2 1 +0.0003 iter: 15 05:05:02 -6.49 -3.93 -531.308240 2 1 +0.0003 iter: 16 05:06:07 -6.49 -3.90 -531.308109 2 1 +0.0003 iter: 17 05:07:11 -6.88 -4.03 -531.308027 2 1 +0.0003 Converged after 17 iterations. Dipole moment: (-64.417324, -52.627461, -0.365214) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000339) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000009) 1 O ( 0.000000, 0.000000, -0.000002) 2 O ( 0.000000, 0.000000, -0.000011) 3 O ( 0.000000, 0.000000, -0.000011) 4 O ( 0.000000, 0.000000, 0.000005) 5 O ( 0.000000, 0.000000, 0.000006) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, -0.000002) 8 O ( 0.000000, 0.000000, -0.000016) 9 O ( 0.000000, 0.000000, -0.000023) 10 O ( 0.000000, 0.000000, -0.000003) 11 O ( 0.000000, 0.000000, -0.000002) 12 O ( 0.000000, 0.000000, 0.000044) 13 O ( 0.000000, 0.000000, -0.000008) 14 O ( 0.000000, 0.000000, -0.000009) 15 O ( 0.000000, 0.000000, -0.000002) 16 O ( 0.000000, 0.000000, -0.000009) 17 O ( 0.000000, 0.000000, -0.000008) 18 O ( 0.000000, 0.000000, 0.000005) 19 O ( 0.000000, 0.000000, 0.000006) 20 O ( 0.000000, 0.000000, -0.000001) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, -0.000015) 23 O ( 0.000000, 0.000000, -0.000023) 24 O ( 0.000000, 0.000000, -0.000005) 25 O ( 0.000000, 0.000000, -0.000005) 26 O ( 0.000000, 0.000000, 0.000049) 27 O ( 0.000000, 0.000000, -0.000002) 28 O ( 0.000000, 0.000000, -0.000004) 29 O ( 0.000000, 0.000000, -0.000007) 30 O ( 0.000000, 0.000000, -0.000002) 31 O ( 0.000000, 0.000000, -0.000009) 32 O ( 0.000000, 0.000000, -0.000008) 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, -0.000006) 38 O ( 0.000000, 0.000000, -0.000008) 39 O ( 0.000000, 0.000000, -0.000005) 40 O ( 0.000000, 0.000000, -0.000005) 41 O ( 0.000000, 0.000000, -0.000090) 42 O ( 0.000000, 0.000000, -0.000001) 43 O ( 0.000000, 0.000000, -0.000004) 44 O ( 0.000000, 0.000000, 0.000017) 45 O ( 0.000000, 0.000000, 0.000016) 46 O ( 0.000000, 0.000000, 0.000009) 47 Ru ( 0.000000, 0.000000, -0.000149) 48 Ru ( 0.000000, 0.000000, 0.000076) 49 Ru ( 0.000000, 0.000000, -0.000018) 50 Ru ( 0.000000, 0.000000, 0.000044) 51 Ru ( 0.000000, 0.000000, -0.000154) 52 Ru ( 0.000000, 0.000000, -0.000057) 53 Ru ( 0.000000, 0.000000, 0.000121) 54 Ru ( 0.000000, 0.000000, -0.000037) 55 Ru ( 0.000000, 0.000000, -0.000150) 56 Ru ( 0.000000, 0.000000, 0.000036) 57 Ru ( 0.000000, 0.000000, -0.000018) 58 Ru ( 0.000000, 0.000000, 0.000030) 59 Ru ( 0.000000, 0.000000, -0.000147) 60 Ru ( 0.000000, 0.000000, 0.000028) 61 Ru ( 0.000000, 0.000000, 0.000115) 62 Ru ( 0.000000, 0.000000, -0.000095) 63 Ru ( 0.000000, 0.000000, 0.000037) 64 Ru ( 0.000000, 0.000000, -0.000016) 65 Ru ( 0.000000, 0.000000, 0.000031) 66 Ru ( 0.000000, 0.000000, -0.000176) 67 Ru ( 0.000000, 0.000000, 0.000028) 68 Ru ( 0.000000, 0.000000, -0.000095) 69 O ( 0.000000, 0.000000, 0.000002) 70 O ( 0.000000, 0.000000, 0.000085) 71 O ( 0.000000, 0.000000, 0.000088) 72 O ( 0.000000, 0.000000, -0.000009) 73 Ni ( 0.000000, 0.000000, 0.000474) 74 Ni ( 0.000000, 0.000000, 0.000438) 75 H ( 0.000000, 0.000000, -0.000001) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +385.703087 Potential: -549.734417 External: +0.000000 XC: -391.748421 Entropy (-ST): -0.431779 Local: +24.687613 -------------------------- Free energy: -531.523917 Extrapolated: -531.308027 Dipole-layer corrected work functions: 5.707562, 6.815591 eV Spin contamination: 0.001848 electrons Fermi level: -6.26158 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.33151 0.26732 -6.33139 0.26720 0 344 -6.32418 0.25922 -6.32413 0.25916 0 345 -6.32004 0.25434 -6.32000 0.25429 0 346 -6.25206 0.15085 -6.25202 0.15079 1 343 -6.34053 0.27636 -6.34050 0.27633 1 344 -6.32391 0.25890 -6.32389 0.25889 1 345 -6.24967 0.14692 -6.24971 0.14699 1 346 -6.21687 0.09676 -6.21688 0.09677 No gap Forces in eV/Ang: 0 O -0.00067 0.04430 -0.35797 1 O -0.00580 -0.00496 0.47405 2 O -0.45740 -0.00015 -0.68479 3 O 0.45962 -0.00023 -0.68678 4 O -0.00123 0.01006 0.00632 5 O 0.00129 0.07556 0.37013 6 O 0.01282 -0.00114 -0.04633 7 O -0.01614 -0.00100 -0.03591 8 O -0.00337 -0.04546 -0.05428 9 O -0.00030 0.01431 0.01452 10 O -0.01805 -0.00797 -0.01573 11 O -0.01128 -0.00943 0.02815 12 O 0.00982 0.00388 0.03660 13 O -0.02114 -0.01169 -0.04175 14 O -0.00044 -0.04442 -0.35786 15 O -0.00652 0.00656 0.47432 16 O -0.46686 -0.00530 -0.69177 17 O 0.47081 -0.00205 -0.69200 18 O -0.00499 -0.01178 0.00620 19 O 0.00467 -0.07831 0.36279 20 O -0.01573 -0.00714 -0.04772 21 O 0.01011 -0.01921 -0.05315 22 O -0.00729 0.06725 -0.04331 23 O 0.00787 -0.02310 0.01675 24 O 0.00163 -0.03097 0.01582 25 O 0.02088 -0.00616 0.04387 26 O 0.01847 -0.01727 0.00916 27 O -0.02263 0.03714 -0.02070 28 O -0.01060 -0.07814 -0.06040 29 O 0.00018 -0.00011 -0.35281 30 O 0.00821 -0.00003 0.50088 31 O -0.46712 0.00529 -0.69201 32 O 0.47095 0.00230 -0.69207 33 O 0.00170 -0.00808 0.00947 34 O 0.00000 0.00034 0.57907 35 O -0.01487 0.00744 -0.04884 36 O 0.00946 0.01945 -0.05408 37 O -0.04156 0.00708 0.04567 38 O 0.04374 -0.00625 -0.01176 39 O 0.01326 0.03590 0.00919 40 O 0.02484 0.00737 0.02730 41 O -0.03975 0.00661 -0.03026 42 O -0.02339 -0.08519 -0.00505 43 O -0.01079 0.09065 -0.03074 44 O -0.00319 0.00606 1.37115 45 O -0.00350 -0.00665 1.37180 46 O 0.01166 0.00014 1.36826 47 Ru -0.00119 0.01307 1.68666 48 Ru 0.01271 0.00036 -2.32108 49 Ru 0.01858 -0.05986 0.37727 50 Ru 0.00715 -0.00121 -0.35511 51 Ru 0.00956 -0.03198 0.02287 52 Ru -0.00015 -0.00067 0.01114 53 Ru 0.00906 -0.03140 -0.02477 54 Ru 0.03078 0.00723 -0.05245 55 Ru -0.00110 -0.01314 1.68710 56 Ru -0.01279 0.02225 -2.29013 57 Ru 0.01998 0.05667 0.37174 58 Ru 0.00461 0.07407 -0.34079 59 Ru 0.00852 0.03346 0.02389 60 Ru 0.00047 -0.00866 0.01394 61 Ru 0.05335 0.02272 -0.04846 62 Ru -0.00061 0.00011 1.70393 63 Ru -0.01337 -0.02279 -2.28911 64 Ru -0.01008 0.00129 0.37358 65 Ru 0.00564 -0.07251 -0.33948 66 Ru -0.02826 -0.00188 -0.02380 67 Ru -0.00049 0.00921 0.01424 68 Ru 0.07486 -0.00009 0.03462 69 O 0.00055 -0.00359 -0.13793 70 O -0.01710 0.03224 -0.05686 71 O -0.01890 -0.03462 -0.03905 72 O 0.09241 -0.01992 -0.00299 73 Ni -0.00009 -0.00612 -0.02661 74 Ni 0.01595 -0.00675 -0.03803 75 H -0.08236 -0.01479 -0.00462 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu ONi O O O O Ru ORu O O OOu O O Ru Ru O Ou O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu 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 3.198461 0.004014 20.174182 ( 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 -0.001635 0.032758 23.359195 ( 0.0000, 0.0000, 0.0000) 9 O 3.206867 0.020075 22.710187 ( 0.0000, 0.0000, 0.0000) 10 O 1.246636 1.552377 21.415230 ( 0.0000, 0.0000, 0.0000) 11 O 5.154724 1.553290 21.416239 ( 0.0000, 0.0000, 0.0000) 12 O 0.014394 0.073630 25.801138 ( 0.0000, 0.0000, 0.0000) 13 O 4.435822 1.550002 24.700528 ( 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 3.197854 3.103575 20.172689 ( 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 -0.002759 3.076906 23.357743 ( 0.0000, 0.0000, 0.0000) 23 O 3.205840 3.089604 22.707327 ( 0.0000, 0.0000, 0.0000) 24 O 1.246855 4.646773 21.419297 ( 0.0000, 0.0000, 0.0000) 25 O 5.145203 4.655247 21.420527 ( 0.0000, 0.0000, 0.0000) 26 O 0.018031 3.030222 25.800504 ( 0.0000, 0.0000, 0.0000) 27 O 4.437106 4.662319 24.601689 ( 0.0000, 0.0000, 0.0000) 28 O 1.982694 4.639900 24.561657 ( 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 3.192221 6.216499 20.176222 ( 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 0.003800 6.214342 23.310557 ( 0.0000, 0.0000, 0.0000) 38 O 3.220236 6.217051 22.675817 ( 0.0000, 0.0000, 0.0000) 39 O 1.248500 7.788080 21.419505 ( 0.0000, 0.0000, 0.0000) 40 O 5.142892 7.778244 21.420679 ( 0.0000, 0.0000, 0.0000) 41 O 0.044504 6.209610 25.719633 ( 0.0000, 0.0000, 0.0000) 42 O 4.435119 7.753501 24.601395 ( 0.0000, 0.0000, 0.0000) 43 O 1.979394 7.785776 24.564058 ( 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 -0.001567 -0.005403 21.438130 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198406 1.554285 21.455726 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208256 -0.040889 24.881255 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006104 1.553553 24.717653 ( 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 -0.002057 3.112765 21.437537 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191755 4.651299 21.444343 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208340 3.140568 24.889204 ( 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 -0.003713 6.217002 21.456772 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191931 7.782875 21.444657 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.214760 6.211887 24.696989 ( 0.0000, 0.0000, 0.0000) 69 O 3.113737 6.214336 26.584366 ( 0.0000, 0.0000, 0.0000) 70 O 3.187850 3.145975 26.571916 ( 0.0000, 0.0000, 0.0000) 71 O 3.185998 -0.039005 26.571024 ( 0.0000, 0.0000, 0.0000) 72 O 1.991317 1.547152 24.681810 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010112 7.755285 24.577259 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.010499 4.671575 24.575595 ( 0.0000, 0.0000, 1.1000) 75 H 2.173001 6.226967 26.873771 ( 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 05:09:43 -2.33 +inf -532.101318 3 1 +0.0009 iter: 2 05:10:47 -2.28 -2.12 -543.796059 4 1 +0.0000 iter: 3 05:11:51 -2.68 -1.58 -531.896137 4 1 +0.0004 iter: 4 05:12:55 -2.88 -2.23 -531.324584 3 1 +0.0004 iter: 5 05:13:59 -3.60 -2.94 -531.313882 3 1 +0.0004 iter: 6 05:15:03 -4.14 -3.13 -531.307385 3 1 +0.0004 iter: 7 05:16:08 -4.33 -3.27 -531.308597 2 1 +0.0004 iter: 8 05:17:12 -5.23 -3.15 -531.305841 3 1 +0.0002 iter: 9 05:18:16 -5.15 -3.27 -531.304419 3 1 -0.0000 iter: 10 05:19:20 -5.12 -3.38 -531.303815 2 1 +0.0000 iter: 11 05:20:25 -5.28 -3.46 -531.303445 2 1 -0.0000 iter: 12 05:21:29 -5.24 -3.49 -531.304054 3 1 +0.0000 iter: 13 05:22:33 -5.46 -3.36 -531.302938 2 1 -0.0000 iter: 14 05:23:38 -5.45 -3.61 -531.302565 2 1 -0.0000 iter: 15 05:24:43 -5.10 -3.70 -531.302444 2 1 -0.0001 iter: 16 05:25:47 -5.15 -3.83 -531.302535 2 1 -0.0002 iter: 17 05:26:51 -5.60 -3.69 -531.302590 2 1 -0.0003 iter: 18 05:27:55 -5.87 -3.76 -531.302428 2 1 +0.0002 iter: 19 05:28:59 -5.79 -3.93 -531.302438 2 1 +0.0001 iter: 20 05:30:04 -6.02 -3.95 -531.302479 2 1 +0.0001 iter: 21 05:31:08 -6.81 -3.88 -531.302503 2 1 +0.0001 iter: 22 05:32:13 -6.73 -3.91 -531.302450 2 1 +0.0001 iter: 23 05:33:17 -6.49 -3.94 -531.302446 2 1 +0.0000 iter: 24 05:34:21 -6.51 -3.98 -531.302420 2 1 +0.0000 iter: 25 05:35:25 -6.74 -3.98 -531.302776 2 1 +0.0000 iter: 26 05:36:29 -6.39 -3.74 -531.302390 2 1 +0.0000 iter: 27 05:37:33 -6.34 -4.15 -531.302361 2 1 +0.0000 Converged after 27 iterations. Dipole moment: (-63.798443, -52.399887, -0.358788) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000026) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000007) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000011) 3 O ( 0.000000, 0.000000, -0.000011) 4 O ( 0.000000, 0.000000, 0.000002) 5 O ( 0.000000, 0.000000, 0.000004) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, -0.000008) 9 O ( 0.000000, 0.000000, -0.000017) 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, -0.000008) 14 O ( 0.000000, 0.000000, -0.000007) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000009) 17 O ( 0.000000, 0.000000, -0.000009) 18 O ( 0.000000, 0.000000, 0.000002) 19 O ( 0.000000, 0.000000, 0.000004) 20 O ( 0.000000, 0.000000, -0.000001) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, -0.000008) 23 O ( 0.000000, 0.000000, -0.000017) 24 O ( 0.000000, 0.000000, -0.000003) 25 O ( 0.000000, 0.000000, -0.000003) 26 O ( 0.000000, 0.000000, 0.000009) 27 O ( 0.000000, 0.000000, -0.000004) 28 O ( 0.000000, 0.000000, -0.000004) 29 O ( 0.000000, 0.000000, -0.000004) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, -0.000009) 32 O ( 0.000000, 0.000000, -0.000009) 33 O ( 0.000000, 0.000000, 0.000002) 34 O ( 0.000000, 0.000000, 0.000006) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, -0.000001) 37 O ( 0.000000, 0.000000, -0.000008) 38 O ( 0.000000, 0.000000, -0.000006) 39 O ( 0.000000, 0.000000, -0.000003) 40 O ( 0.000000, 0.000000, -0.000003) 41 O ( 0.000000, 0.000000, -0.000046) 42 O ( 0.000000, 0.000000, -0.000004) 43 O ( 0.000000, 0.000000, -0.000005) 44 O ( 0.000000, 0.000000, 0.000012) 45 O ( 0.000000, 0.000000, 0.000012) 46 O ( 0.000000, 0.000000, 0.000015) 47 Ru ( 0.000000, 0.000000, -0.000139) 48 Ru ( 0.000000, 0.000000, 0.000019) 49 Ru ( 0.000000, 0.000000, -0.000011) 50 Ru ( 0.000000, 0.000000, 0.000030) 51 Ru ( 0.000000, 0.000000, -0.000072) 52 Ru ( 0.000000, 0.000000, -0.000074) 53 Ru ( 0.000000, 0.000000, 0.000105) 54 Ru ( 0.000000, 0.000000, -0.000131) 55 Ru ( 0.000000, 0.000000, -0.000140) 56 Ru ( 0.000000, 0.000000, 0.000060) 57 Ru ( 0.000000, 0.000000, -0.000011) 58 Ru ( 0.000000, 0.000000, 0.000021) 59 Ru ( 0.000000, 0.000000, -0.000068) 60 Ru ( 0.000000, 0.000000, 0.000024) 61 Ru ( 0.000000, 0.000000, 0.000094) 62 Ru ( 0.000000, 0.000000, -0.000094) 63 Ru ( 0.000000, 0.000000, 0.000061) 64 Ru ( 0.000000, 0.000000, -0.000014) 65 Ru ( 0.000000, 0.000000, 0.000022) 66 Ru ( 0.000000, 0.000000, -0.000124) 67 Ru ( 0.000000, 0.000000, 0.000022) 68 Ru ( 0.000000, 0.000000, -0.000054) 69 O ( 0.000000, 0.000000, 0.000011) 70 O ( 0.000000, 0.000000, 0.000067) 71 O ( 0.000000, 0.000000, 0.000075) 72 O ( 0.000000, 0.000000, -0.000008) 73 Ni ( 0.000000, 0.000000, 0.000280) 74 Ni ( 0.000000, 0.000000, 0.000250) 75 H ( 0.000000, 0.000000, -0.000001) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +386.849116 Potential: -550.632160 External: +0.000000 XC: -391.997496 Entropy (-ST): -0.431116 Local: +24.693738 -------------------------- Free energy: -531.517919 Extrapolated: -531.302361 Dipole-layer corrected work functions: 5.707690, 6.796223 eV Spin contamination: 0.001438 electrons Fermi level: -6.25196 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.32473 0.27028 -6.32466 0.27021 0 344 -6.31690 0.26188 -6.31688 0.26186 0 345 -6.30965 0.25341 -6.30963 0.25339 0 346 -6.24446 0.15420 -6.24443 0.15414 1 343 -6.33137 0.27679 -6.33137 0.27679 1 344 -6.31370 0.25823 -6.31370 0.25822 1 345 -6.23953 0.14606 -6.23957 0.14613 1 346 -6.20690 0.09628 -6.20691 0.09629 No gap Forces in eV/Ang: 0 O -0.00024 0.04403 -0.35089 1 O -0.00522 -0.00491 0.47726 2 O -0.45334 -0.00015 -0.68581 3 O 0.45522 -0.00016 -0.68847 4 O 0.02077 -0.04932 -0.08914 5 O -0.00489 0.07254 0.37321 6 O 0.01017 -0.00143 -0.04441 7 O -0.01447 -0.00244 -0.03628 8 O -0.00592 0.04817 -0.06089 9 O 0.04530 -0.03261 -0.03440 10 O -0.07500 0.01831 0.01245 11 O -0.06132 0.00783 -0.05804 12 O 0.00336 -0.07946 0.04022 13 O -0.41934 0.02386 0.04550 14 O 0.00027 -0.04504 -0.35048 15 O -0.00584 0.00608 0.47739 16 O -0.46186 -0.00521 -0.69303 17 O 0.46601 -0.00210 -0.69323 18 O 0.02149 0.05844 -0.06511 19 O -0.00370 -0.08011 0.37299 20 O -0.01814 -0.01036 -0.04206 21 O 0.01216 -0.02208 -0.04893 22 O 0.01895 -0.13692 -0.04104 23 O 0.03199 0.00348 -0.02886 24 O 0.06440 0.08667 -0.02117 25 O -0.03623 -0.07550 -0.06685 26 O 0.01335 0.10830 0.08557 27 O -0.06966 -0.07815 0.04296 28 O 0.02646 0.16629 0.02490 29 O 0.00158 -0.00058 -0.34552 30 O 0.00833 -0.00049 0.51306 31 O -0.46196 0.00528 -0.69319 32 O 0.46635 0.00205 -0.69342 33 O -0.00899 0.02128 -0.03175 34 O -0.00185 -0.00096 0.60463 35 O -0.01900 0.00978 -0.04177 36 O 0.01274 0.02239 -0.04751 37 O 0.02848 0.01825 0.25016 38 O -0.06324 -0.00994 0.09937 39 O 0.01392 -0.10330 -0.01173 40 O 0.03038 0.08091 -0.05412 41 O 0.04599 -0.01725 -0.00302 42 O 0.00472 0.27610 0.03008 43 O 0.09572 -0.18644 0.00785 44 O -0.00291 0.00776 1.35185 45 O -0.00339 -0.00804 1.35256 46 O 0.01347 0.00038 1.34636 47 Ru -0.00154 0.01349 1.70634 48 Ru 0.01391 0.00023 -2.31864 49 Ru 0.01582 -0.05714 0.39856 50 Ru 0.00813 -0.00054 -0.35927 51 Ru -0.01399 0.02319 0.03228 52 Ru 0.00709 0.00550 0.07211 53 Ru 0.01375 -0.06935 -0.06443 54 Ru 0.18832 -0.05465 -0.06571 55 Ru -0.00142 -0.01343 1.70587 56 Ru -0.01432 0.02526 -2.28911 57 Ru 0.01698 0.05298 0.38726 58 Ru 0.00554 0.07669 -0.34600 59 Ru 0.00226 -0.04108 0.02103 60 Ru -0.00693 -0.04996 -0.00147 61 Ru 0.03946 -0.04535 -0.37245 62 Ru -0.00058 0.00001 1.72321 63 Ru -0.01547 -0.02529 -2.28845 64 Ru -0.00830 0.00026 0.38595 65 Ru 0.00612 -0.07344 -0.34628 66 Ru 0.04435 0.01547 -0.10733 67 Ru -0.00355 0.02300 -0.00375 68 Ru -0.17121 -0.03162 -0.13798 69 O -0.06708 -0.00158 0.05652 70 O 0.02510 -0.03470 0.28993 71 O 0.04986 0.02212 0.00820 72 O 0.05541 0.13465 -0.01776 73 Ni 0.00420 -0.02259 -0.02136 74 Ni 0.02162 0.03145 -0.00749 75 H -0.05833 -0.00254 -0.04870 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu ONi O O O O Ru ORu O O OOu O O Ru Ru O Ou O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu 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 3.199123 0.002271 20.171262 ( 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 -0.001623 0.035537 23.358155 ( 0.0000, 0.0000, 0.0000) 9 O 3.207739 0.018436 22.708707 ( 0.0000, 0.0000, 0.0000) 10 O 1.245771 1.553123 21.415761 ( 0.0000, 0.0000, 0.0000) 11 O 5.153291 1.553985 21.412647 ( 0.0000, 0.0000, 0.0000) 12 O 0.013710 0.069863 25.802448 ( 0.0000, 0.0000, 0.0000) 13 O 4.425552 1.551045 24.703407 ( 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 3.198763 3.105591 20.170430 ( 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 -0.002056 3.071260 23.357149 ( 0.0000, 0.0000, 0.0000) 23 O 3.205665 3.091038 22.705992 ( 0.0000, 0.0000, 0.0000) 24 O 1.247912 4.649168 21.417768 ( 0.0000, 0.0000, 0.0000) 25 O 5.144429 4.653027 21.416367 ( 0.0000, 0.0000, 0.0000) 26 O 0.017211 3.033836 25.803028 ( 0.0000, 0.0000, 0.0000) 27 O 4.434136 4.658918 24.604113 ( 0.0000, 0.0000, 0.0000) 28 O 1.981631 4.646942 24.566446 ( 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 3.191631 6.217295 20.174338 ( 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 0.007616 6.214321 23.315609 ( 0.0000, 0.0000, 0.0000) 38 O 3.215502 6.217039 22.678164 ( 0.0000, 0.0000, 0.0000) 39 O 1.248097 7.785232 21.418548 ( 0.0000, 0.0000, 0.0000) 40 O 5.143616 7.780592 21.417543 ( 0.0000, 0.0000, 0.0000) 41 O 0.048617 6.209285 25.720491 ( 0.0000, 0.0000, 0.0000) 42 O 4.434045 7.762381 24.602784 ( 0.0000, 0.0000, 0.0000) 43 O 1.980919 7.778573 24.566712 ( 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 -0.001887 -0.004825 21.439203 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198590 1.554375 21.457001 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.207168 -0.042345 24.882945 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007783 1.552972 24.720659 ( 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 -0.001650 3.112306 21.438216 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191968 4.650788 21.442963 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206169 3.140257 24.889299 ( 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 -0.003235 6.217177 21.454196 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191910 7.783068 21.443331 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.209877 6.211630 24.697706 ( 0.0000, 0.0000, 0.0000) 69 O 3.117864 6.214223 26.588112 ( 0.0000, 0.0000, 0.0000) 70 O 3.189233 3.142939 26.577340 ( 0.0000, 0.0000, 0.0000) 71 O 3.188057 -0.036119 26.572998 ( 0.0000, 0.0000, 0.0000) 72 O 1.990366 1.550608 24.680460 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010521 7.754545 24.577033 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.009940 4.672135 24.576331 ( 0.0000, 0.0000, 1.1000) 75 H 2.176447 6.228191 26.874051 ( 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 05:40:02 -2.69 +inf -532.325851 3 1 +0.0005 iter: 2 05:41:07 -2.17 -2.05 -549.981376 3 1 +0.0000 iter: 3 05:42:12 -2.51 -1.51 -532.049500 4 1 +0.0001 iter: 4 05:43:16 -2.76 -2.19 -531.332004 3 1 +0.0001 iter: 5 05:44:20 -3.40 -3.04 -531.323146 3 1 +0.0001 iter: 6 05:45:24 -4.20 -3.09 -531.316481 3 1 +0.0002 iter: 7 05:46:29 -4.54 -3.31 -531.313271 3 1 +0.0003 iter: 8 05:47:33 -5.00 -3.41 -531.312047 3 1 +0.0001 iter: 9 05:48:37 -5.40 -3.49 -531.311937 2 1 -0.0001 iter: 10 05:49:41 -5.54 -3.50 -531.311448 3 1 -0.0002 iter: 11 05:50:46 -5.71 -3.52 -531.311277 2 1 -0.0003 iter: 12 05:51:50 -5.55 -3.55 -531.311328 2 1 -0.0001 iter: 13 05:52:55 -5.54 -3.57 -531.313074 2 1 -0.0001 iter: 14 05:53:59 -5.58 -3.36 -531.310808 2 1 -0.0002 iter: 15 05:55:04 -5.51 -3.72 -531.310536 2 1 -0.0003 iter: 16 05:56:08 -5.47 -3.93 -531.310359 3 1 -0.0002 iter: 17 05:57:12 -6.39 -4.01 -531.310372 2 1 -0.0003 Converged after 17 iterations. Dipole moment: (-64.254298, -52.340050, -0.364241) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000212) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000005) 1 O ( 0.000000, 0.000000, -0.000003) 2 O ( 0.000000, 0.000000, -0.000008) 3 O ( 0.000000, 0.000000, -0.000008) 4 O ( 0.000000, 0.000000, 0.000002) 5 O ( 0.000000, 0.000000, 0.000002) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, -0.000003) 9 O ( 0.000000, 0.000000, -0.000011) 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, -0.000006) 14 O ( 0.000000, 0.000000, -0.000005) 15 O ( 0.000000, 0.000000, -0.000003) 16 O ( 0.000000, 0.000000, -0.000006) 17 O ( 0.000000, 0.000000, -0.000006) 18 O ( 0.000000, 0.000000, 0.000002) 19 O ( 0.000000, 0.000000, 0.000002) 20 O ( 0.000000, 0.000000, -0.000001) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, -0.000003) 23 O ( 0.000000, 0.000000, -0.000010) 24 O ( 0.000000, 0.000000, -0.000002) 25 O ( 0.000000, 0.000000, -0.000002) 26 O ( 0.000000, 0.000000, -0.000008) 27 O ( 0.000000, 0.000000, -0.000003) 28 O ( 0.000000, 0.000000, -0.000004) 29 O ( 0.000000, 0.000000, -0.000002) 30 O ( 0.000000, 0.000000, -0.000003) 31 O ( 0.000000, 0.000000, -0.000006) 32 O ( 0.000000, 0.000000, -0.000006) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, 0.000004) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, -0.000001) 37 O ( 0.000000, 0.000000, -0.000004) 38 O ( 0.000000, 0.000000, -0.000003) 39 O ( 0.000000, 0.000000, -0.000002) 40 O ( 0.000000, 0.000000, -0.000002) 41 O ( 0.000000, 0.000000, -0.000029) 42 O ( 0.000000, 0.000000, -0.000003) 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, -0.000002) 47 Ru ( 0.000000, 0.000000, -0.000099) 48 Ru ( 0.000000, 0.000000, -0.000027) 49 Ru ( 0.000000, 0.000000, -0.000006) 50 Ru ( 0.000000, 0.000000, 0.000018) 51 Ru ( 0.000000, 0.000000, -0.000039) 52 Ru ( 0.000000, 0.000000, -0.000052) 53 Ru ( 0.000000, 0.000000, 0.000069) 54 Ru ( 0.000000, 0.000000, -0.000151) 55 Ru ( 0.000000, 0.000000, -0.000099) 56 Ru ( 0.000000, 0.000000, -0.000005) 57 Ru ( 0.000000, 0.000000, -0.000007) 58 Ru ( 0.000000, 0.000000, 0.000015) 59 Ru ( 0.000000, 0.000000, -0.000035) 60 Ru ( 0.000000, 0.000000, 0.000030) 61 Ru ( 0.000000, 0.000000, 0.000065) 62 Ru ( 0.000000, 0.000000, -0.000060) 63 Ru ( 0.000000, 0.000000, -0.000005) 64 Ru ( 0.000000, 0.000000, -0.000012) 65 Ru ( 0.000000, 0.000000, 0.000015) 66 Ru ( 0.000000, 0.000000, -0.000094) 67 Ru ( 0.000000, 0.000000, 0.000029) 68 Ru ( 0.000000, 0.000000, -0.000064) 69 O ( 0.000000, 0.000000, 0.000003) 70 O ( 0.000000, 0.000000, 0.000047) 71 O ( 0.000000, 0.000000, 0.000051) 72 O ( 0.000000, 0.000000, -0.000007) 73 Ni ( 0.000000, 0.000000, 0.000230) 74 Ni ( 0.000000, 0.000000, 0.000206) 75 H ( 0.000000, 0.000000, -0.000001) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +385.999800 Potential: -549.998254 External: +0.000000 XC: -391.804677 Entropy (-ST): -0.431430 Local: +24.708474 -------------------------- Free energy: -531.526087 Extrapolated: -531.310372 Dipole-layer corrected work functions: 5.706401, 6.811475 eV Spin contamination: 0.000944 electrons Fermi level: -6.25894 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.32935 0.26783 -6.32931 0.26779 0 344 -6.32257 0.26040 -6.32258 0.26041 0 345 -6.31734 0.25427 -6.31735 0.25428 0 346 -6.25023 0.15219 -6.25021 0.15215 1 343 -6.33792 0.27638 -6.33794 0.27640 1 344 -6.32092 0.25850 -6.32095 0.25853 1 345 -6.24697 0.14682 -6.24701 0.14688 1 346 -6.21440 0.09699 -6.21443 0.09702 No gap Forces in eV/Ang: 0 O -0.00024 0.04174 -0.34968 1 O -0.00553 -0.00554 0.47720 2 O -0.45414 -0.00014 -0.68422 3 O 0.45614 -0.00018 -0.68646 4 O 0.00040 -0.02184 -0.04880 5 O 0.00572 0.07432 0.36863 6 O 0.00947 -0.00110 -0.05036 7 O -0.01432 -0.00114 -0.03676 8 O 0.00214 0.01488 -0.03270 9 O 0.00749 -0.01074 -0.02252 10 O -0.02820 0.00491 -0.00556 11 O -0.03276 -0.00047 -0.01669 12 O 0.01087 -0.02120 0.00364 13 O -0.16685 0.01135 0.00948 14 O 0.00010 -0.04173 -0.34951 15 O -0.00611 0.00704 0.47785 16 O -0.46322 -0.00519 -0.69125 17 O 0.46728 -0.00185 -0.69159 18 O 0.00082 0.02711 -0.03731 19 O 0.00835 -0.07762 0.36493 20 O -0.01601 -0.00628 -0.05214 21 O 0.01007 -0.02061 -0.05694 22 O 0.00077 -0.04319 -0.02187 23 O 0.01039 0.00359 -0.01315 24 O 0.01939 0.02481 0.00496 25 O -0.00731 -0.02368 0.00459 26 O 0.00950 0.03093 0.02401 27 O -0.01959 -0.02671 0.00557 28 O 0.01097 0.06401 -0.00582 29 O 0.00099 -0.00061 -0.34566 30 O 0.00821 -0.00002 0.50678 31 O -0.46342 0.00521 -0.69145 32 O 0.46748 0.00197 -0.69172 33 O 0.00316 0.00927 -0.00582 34 O -0.00465 -0.00091 0.58683 35 O -0.01543 0.00632 -0.05349 36 O 0.00976 0.02070 -0.05799 37 O -0.03874 0.00842 0.10853 38 O 0.00898 -0.00348 0.02031 39 O 0.00813 -0.03013 0.00460 40 O 0.01709 0.02829 -0.00111 41 O -0.01300 -0.00289 0.00311 42 O 0.00452 0.09458 0.00487 43 O 0.04392 -0.06986 -0.00211 44 O -0.00318 0.00660 1.36003 45 O -0.00344 -0.00691 1.36050 46 O 0.01226 0.00004 1.35576 47 Ru -0.00145 0.01324 1.70242 48 Ru 0.01325 -0.00003 -2.31895 49 Ru 0.01436 -0.05358 0.37051 50 Ru 0.01082 -0.00141 -0.35691 51 Ru 0.01706 0.01254 -0.00449 52 Ru -0.02102 -0.00755 -0.01032 53 Ru -0.05603 -0.01026 -0.02565 54 Ru 0.03524 -0.02749 0.00096 55 Ru -0.00135 -0.01329 1.70260 56 Ru -0.01340 0.02365 -2.28764 57 Ru 0.01520 0.05011 0.36444 58 Ru 0.00563 0.06811 -0.35036 59 Ru 0.00620 0.00130 0.00289 60 Ru 0.00909 0.01840 0.03112 61 Ru -0.01004 0.01229 -0.09836 62 Ru -0.00065 0.00010 1.72105 63 Ru -0.01410 -0.02376 -2.28639 64 Ru -0.00810 -0.00013 0.36322 65 Ru 0.00653 -0.06490 -0.35058 66 Ru -0.03309 -0.01301 0.05787 67 Ru 0.01100 -0.01858 0.02480 68 Ru 0.07395 -0.00851 -0.06076 69 O -0.00368 0.00539 -0.01047 70 O 0.00145 0.00365 0.03513 71 O 0.00387 0.00574 -0.02877 72 O -0.00836 0.05799 0.00145 73 Ni -0.01365 0.00282 -0.01421 74 Ni -0.00559 -0.00054 -0.02232 75 H -0.06239 -0.00655 -0.02145 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu ONi O O O O Ru ORu O O OOu O O Ru Ru O Ou O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu 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 3.199282 0.001459 20.169708 ( 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 -0.001551 0.036712 23.357549 ( 0.0000, 0.0000, 0.0000) 9 O 3.207993 0.017780 22.707920 ( 0.0000, 0.0000, 0.0000) 10 O 1.245285 1.553412 21.415856 ( 0.0000, 0.0000, 0.0000) 11 O 5.152531 1.554209 21.411312 ( 0.0000, 0.0000, 0.0000) 12 O 0.013621 0.068467 25.802845 ( 0.0000, 0.0000, 0.0000) 13 O 4.420665 1.551505 24.704518 ( 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 3.199019 3.106566 20.169217 ( 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 -0.001857 3.068904 23.356776 ( 0.0000, 0.0000, 0.0000) 23 O 3.205644 3.091639 22.705436 ( 0.0000, 0.0000, 0.0000) 24 O 1.248369 4.650195 21.417378 ( 0.0000, 0.0000, 0.0000) 25 O 5.144111 4.652115 21.415184 ( 0.0000, 0.0000, 0.0000) 26 O 0.017002 3.035258 25.804053 ( 0.0000, 0.0000, 0.0000) 27 O 4.433095 4.657500 24.604916 ( 0.0000, 0.0000, 0.0000) 28 O 1.981402 4.650089 24.568011 ( 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 3.191493 6.217672 20.173692 ( 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 0.008216 6.214374 23.318235 ( 0.0000, 0.0000, 0.0000) 38 O 3.214167 6.217029 22.679006 ( 0.0000, 0.0000, 0.0000) 39 O 1.248022 7.784011 21.418327 ( 0.0000, 0.0000, 0.0000) 40 O 5.143978 7.781607 21.416601 ( 0.0000, 0.0000, 0.0000) 41 O 0.049679 6.209171 25.720946 ( 0.0000, 0.0000, 0.0000) 42 O 4.433760 7.766264 24.603253 ( 0.0000, 0.0000, 0.0000) 43 O 1.981894 7.775295 24.567606 ( 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 -0.001675 -0.004676 21.439527 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198307 1.554254 21.457091 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205887 -0.042790 24.883316 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008210 1.552625 24.722009 ( 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 -0.001406 3.112487 21.438555 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192242 4.651060 21.443027 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205197 3.140526 24.889415 ( 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 -0.003823 6.216968 21.454619 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192110 7.782803 21.443345 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.210183 6.211514 24.697592 ( 0.0000, 0.0000, 0.0000) 69 O 3.119420 6.214300 26.589313 ( 0.0000, 0.0000, 0.0000) 70 O 3.189704 3.142032 26.578539 ( 0.0000, 0.0000, 0.0000) 71 O 3.188696 -0.035045 26.573162 ( 0.0000, 0.0000, 0.0000) 72 O 1.989522 1.552372 24.680126 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010391 7.754406 24.576812 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.009539 4.672196 24.576275 ( 0.0000, 0.0000, 1.1000) 75 H 2.176998 6.228529 26.873956 ( 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 05:59:42 -3.00 +inf -534.629113 3 1 +0.0000 iter: 2 06:00:46 -1.65 -1.79 -593.002852 36 1 +0.0010 iter: 3 06:01:50 -2.04 -1.29 -533.653596 36 1 +0.0002 iter: 4 06:02:55 -2.44 -1.97 -531.561640 4 1 +0.0001 iter: 5 06:03:59 -2.58 -2.45 -531.505041 3 1 +0.0000 iter: 6 06:05:03 -3.79 -2.45 -531.328964 3 1 -0.0000 iter: 7 06:06:08 -4.41 -3.08 -531.322382 3 1 -0.0001 iter: 8 06:07:12 -4.44 -3.20 -531.316115 3 1 -0.0002 iter: 9 06:08:17 -5.04 -3.25 -531.312786 3 1 -0.0002 iter: 10 06:09:21 -5.20 -3.50 -531.312819 2 1 -0.0002 iter: 11 06:10:25 -5.45 -3.44 -531.311373 2 1 -0.0000 iter: 12 06:11:30 -5.74 -3.66 -531.311230 2 1 +0.0001 iter: 13 06:12:34 -5.88 -3.72 -531.311231 2 1 +0.0001 iter: 14 06:13:38 -6.47 -3.69 -531.311027 2 1 +0.0001 iter: 15 06:14:43 -6.20 -3.83 -531.311049 2 1 +0.0000 iter: 16 06:15:46 -6.31 -3.74 -531.310902 2 1 -0.0000 iter: 17 06:16:51 -6.23 -3.78 -531.310619 3 1 -0.0001 iter: 18 06:17:55 -5.98 -3.95 -531.310422 3 1 -0.0001 iter: 19 06:19:00 -6.88 -4.17 -531.310514 2 1 -0.0002 Converged after 19 iterations. Dipole moment: (-64.331661, -52.312050, -0.365004) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000115) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000002) 1 O ( 0.000000, 0.000000, -0.000002) 2 O ( 0.000000, 0.000000, -0.000003) 3 O ( 0.000000, 0.000000, -0.000003) 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, -0.000003) 9 O ( 0.000000, 0.000000, -0.000005) 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, -0.000002) 14 O ( 0.000000, 0.000000, -0.000002) 15 O ( 0.000000, 0.000000, -0.000002) 16 O ( 0.000000, 0.000000, -0.000003) 17 O ( 0.000000, 0.000000, -0.000003) 18 O ( 0.000000, 0.000000, 0.000001) 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, -0.000005) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000001) 26 O ( 0.000000, 0.000000, -0.000001) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000001) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, -0.000002) 31 O ( 0.000000, 0.000000, -0.000003) 32 O ( 0.000000, 0.000000, -0.000003) 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, -0.000001) 38 O ( 0.000000, 0.000000, -0.000002) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, -0.000017) 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, -0.000005) 47 Ru ( 0.000000, 0.000000, -0.000045) 48 Ru ( 0.000000, 0.000000, -0.000014) 49 Ru ( 0.000000, 0.000000, -0.000002) 50 Ru ( 0.000000, 0.000000, 0.000009) 51 Ru ( 0.000000, 0.000000, -0.000025) 52 Ru ( 0.000000, 0.000000, -0.000034) 53 Ru ( 0.000000, 0.000000, 0.000028) 54 Ru ( 0.000000, 0.000000, -0.000065) 55 Ru ( 0.000000, 0.000000, -0.000045) 56 Ru ( 0.000000, 0.000000, -0.000017) 57 Ru ( 0.000000, 0.000000, -0.000002) 58 Ru ( 0.000000, 0.000000, 0.000007) 59 Ru ( 0.000000, 0.000000, -0.000023) 60 Ru ( 0.000000, 0.000000, 0.000017) 61 Ru ( 0.000000, 0.000000, 0.000025) 62 Ru ( 0.000000, 0.000000, -0.000026) 63 Ru ( 0.000000, 0.000000, -0.000017) 64 Ru ( 0.000000, 0.000000, -0.000005) 65 Ru ( 0.000000, 0.000000, 0.000008) 66 Ru ( 0.000000, 0.000000, -0.000053) 67 Ru ( 0.000000, 0.000000, 0.000016) 68 Ru ( 0.000000, 0.000000, -0.000027) 69 O ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, 0.000018) 71 O ( 0.000000, 0.000000, 0.000019) 72 O ( 0.000000, 0.000000, -0.000002) 73 Ni ( 0.000000, 0.000000, 0.000138) 74 Ni ( 0.000000, 0.000000, 0.000121) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +385.994626 Potential: -550.010945 External: +0.000000 XC: -391.775499 Entropy (-ST): -0.431443 Local: +24.697025 -------------------------- Free energy: -531.526235 Extrapolated: -531.310514 Dipole-layer corrected work functions: 5.707021, 6.814412 eV Spin contamination: 0.000487 electrons Fermi level: -6.26072 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.33056 0.26723 -6.33054 0.26721 0 344 -6.32409 0.26010 -6.32409 0.26010 0 345 -6.31935 0.25454 -6.31936 0.25455 0 346 -6.25200 0.15217 -6.25198 0.15215 1 343 -6.33961 0.27630 -6.33962 0.27631 1 344 -6.32256 0.25834 -6.32258 0.25837 1 345 -6.24872 0.14677 -6.24874 0.14680 1 346 -6.21620 0.09701 -6.21621 0.09703 No gap Forces in eV/Ang: 0 O -0.00052 0.04295 -0.35575 1 O -0.00612 -0.00540 0.47336 2 O -0.45661 -0.00017 -0.68248 3 O 0.45872 -0.00020 -0.68468 4 O 0.00076 -0.01232 -0.03015 5 O 0.00370 0.07161 0.37125 6 O 0.01137 -0.00097 -0.04951 7 O -0.01534 -0.00104 -0.03851 8 O -0.00165 -0.00101 -0.01742 9 O 0.00315 -0.00294 -0.01237 10 O -0.01886 0.00214 -0.00440 11 O -0.01258 -0.00234 0.00186 12 O 0.00285 -0.00888 -0.01763 13 O -0.07685 0.00674 -0.01811 14 O -0.00027 -0.04297 -0.35599 15 O -0.00662 0.00700 0.47414 16 O -0.46607 -0.00531 -0.68937 17 O 0.47015 -0.00189 -0.68977 18 O 0.00003 0.01609 -0.02257 19 O 0.00614 -0.07346 0.36706 20 O -0.01690 -0.00671 -0.04990 21 O 0.01126 -0.01986 -0.05557 22 O -0.00449 -0.00892 -0.01223 23 O 0.00859 -0.00161 -0.00369 24 O 0.00602 0.01024 0.01030 25 O -0.00309 -0.01039 0.01567 26 O 0.00403 0.01423 -0.01160 27 O 0.00557 -0.01362 -0.00813 28 O 0.01440 0.04285 -0.02518 29 O 0.00118 -0.00025 -0.35338 30 O 0.00860 0.00004 0.50323 31 O -0.46628 0.00534 -0.68957 32 O 0.47030 0.00207 -0.68985 33 O 0.00335 0.00494 -0.00055 34 O -0.00395 -0.00094 0.58564 35 O -0.01612 0.00671 -0.05142 36 O 0.01069 0.01998 -0.05654 37 O -0.03409 0.01020 0.07304 38 O 0.01664 -0.00114 0.00845 39 O 0.00431 -0.01363 0.00793 40 O 0.01020 0.01388 0.00876 41 O -0.01852 -0.00227 -0.01878 42 O 0.00642 0.04145 0.00039 43 O 0.02751 -0.03511 -0.01704 44 O -0.00328 0.00616 1.36761 45 O -0.00347 -0.00660 1.36818 46 O 0.01241 0.00002 1.36383 47 Ru -0.00135 0.01307 1.69262 48 Ru 0.01351 0.00004 -2.32025 49 Ru 0.01841 -0.05963 0.37598 50 Ru 0.00726 -0.00131 -0.35369 51 Ru -0.00633 0.02085 -0.01917 52 Ru -0.00013 0.00185 -0.01409 53 Ru -0.00126 0.00550 -0.01727 54 Ru 0.00859 -0.00653 -0.02842 55 Ru -0.00127 -0.01311 1.69307 56 Ru -0.01350 0.02284 -2.28854 57 Ru 0.01925 0.05643 0.37104 58 Ru 0.00521 0.06703 -0.34258 59 Ru -0.00898 -0.02770 -0.01708 60 Ru -0.00857 -0.00351 -0.00365 61 Ru -0.00238 -0.00795 -0.04907 62 Ru -0.00066 0.00009 1.71146 63 Ru -0.01389 -0.02309 -2.28750 64 Ru -0.01036 0.00112 0.37542 65 Ru 0.00593 -0.06455 -0.34070 66 Ru 0.01737 0.00403 0.01110 67 Ru -0.00389 -0.00048 -0.00668 68 Ru -0.02468 -0.00121 -0.03053 69 O -0.01520 0.00348 -0.02912 70 O -0.00010 0.01609 -0.01050 71 O -0.00181 -0.00644 -0.02212 72 O -0.01066 0.03070 -0.01191 73 Ni 0.00358 0.00473 0.00034 74 Ni 0.01301 0.00143 -0.00151 75 H -0.04311 -0.01058 -0.02543 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu ONi O O O O Ru ORu O O OOu O O Ru Ru O Ou O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu 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 3.199373 0.000896 20.168508 ( 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 -0.001557 0.037237 23.357026 ( 0.0000, 0.0000, 0.0000) 9 O 3.208147 0.017447 22.707378 ( 0.0000, 0.0000, 0.0000) 10 O 1.244760 1.553578 21.415850 ( 0.0000, 0.0000, 0.0000) 11 O 5.152068 1.554273 21.410798 ( 0.0000, 0.0000, 0.0000) 12 O 0.013587 0.067688 25.802707 ( 0.0000, 0.0000, 0.0000) 13 O 4.417322 1.551802 24.704666 ( 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 3.199139 3.107270 20.168295 ( 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 -0.001858 3.067721 23.356418 ( 0.0000, 0.0000, 0.0000) 23 O 3.205769 3.091887 22.705183 ( 0.0000, 0.0000, 0.0000) 24 O 1.248637 4.650835 21.417389 ( 0.0000, 0.0000, 0.0000) 25 O 5.143906 4.651534 21.414931 ( 0.0000, 0.0000, 0.0000) 26 O 0.016943 3.036124 25.804251 ( 0.0000, 0.0000, 0.0000) 27 O 4.432813 4.656635 24.605105 ( 0.0000, 0.0000, 0.0000) 28 O 1.981576 4.652305 24.568247 ( 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 3.191470 6.217926 20.173396 ( 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 0.007926 6.214578 23.320608 ( 0.0000, 0.0000, 0.0000) 38 O 3.213834 6.217019 22.679535 ( 0.0000, 0.0000, 0.0000) 39 O 1.248042 7.783228 21.418371 ( 0.0000, 0.0000, 0.0000) 40 O 5.144279 7.782294 21.416344 ( 0.0000, 0.0000, 0.0000) 41 O 0.049825 6.209076 25.720782 ( 0.0000, 0.0000, 0.0000) 42 O 4.433736 7.768666 24.603475 ( 0.0000, 0.0000, 0.0000) 43 O 1.982783 7.773178 24.567671 ( 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 -0.001780 -0.004381 21.439425 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198281 1.554262 21.456961 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205564 -0.042900 24.883192 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008452 1.552522 24.722019 ( 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 -0.001492 3.112139 21.438465 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192169 4.650992 21.442871 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.204860 3.140460 24.889001 ( 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 -0.003648 6.217012 21.454739 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192083 7.782806 21.443148 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.209678 6.211470 24.697301 ( 0.0000, 0.0000, 0.0000) 69 O 3.119860 6.214395 26.589337 ( 0.0000, 0.0000, 0.0000) 70 O 3.189945 3.141926 26.578577 ( 0.0000, 0.0000, 0.0000) 71 O 3.188960 -0.034690 26.572848 ( 0.0000, 0.0000, 0.0000) 72 O 1.988921 1.553659 24.679736 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010439 7.754412 24.576755 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.009637 4.672244 24.576294 ( 0.0000, 0.0000, 1.1000) 75 H 2.176629 6.228489 26.873458 ( 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 06:21:28 -3.29 +inf -533.413756 3 1 +0.0000 iter: 2 06:22:33 -1.88 -1.89 -569.920766 3 1 +0.0003 iter: 3 06:23:38 -2.30 -1.35 -532.954562 4 1 +0.0001 iter: 4 06:24:42 -2.64 -2.04 -531.489226 3 1 +0.0000 iter: 5 06:25:46 -2.74 -2.52 -531.511162 3 1 -0.0000 iter: 6 06:26:50 -3.96 -2.43 -531.322519 3 1 -0.0000 iter: 7 06:27:55 -4.69 -3.18 -531.319034 3 1 -0.0001 iter: 8 06:29:00 -4.73 -3.27 -531.313210 3 1 -0.0001 iter: 9 06:30:04 -5.18 -3.44 -531.311360 3 1 -0.0001 iter: 10 06:31:09 -5.46 -3.66 -531.311058 2 1 -0.0001 iter: 11 06:32:13 -5.71 -3.68 -531.310521 2 1 -0.0001 iter: 12 06:33:17 -6.26 -3.80 -531.310469 2 1 -0.0001 iter: 13 06:34:21 -6.25 -3.92 -531.310466 2 1 -0.0000 iter: 14 06:35:25 -6.44 -3.87 -531.310403 2 1 -0.0000 iter: 15 06:36:30 -6.58 -3.95 -531.310363 2 1 -0.0000 iter: 16 06:37:35 -6.58 -3.96 -531.310273 2 1 +0.0000 iter: 17 06:38:39 -7.10 -4.15 -531.310206 2 1 -0.0000 Converged after 17 iterations. Dipole moment: (-64.333144, -52.278662, -0.365148) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000000) 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, 0.000001) 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, -0.000004) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000012) 13 O ( 0.000000, 0.000000, -0.000003) 14 O ( 0.000000, 0.000000, -0.000001) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000002) 17 O ( 0.000000, 0.000000, -0.000002) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000001) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000001) 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, -0.000010) 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, -0.000002) 32 O ( 0.000000, 0.000000, -0.000002) 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, 0.000000) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, -0.000010) 42 O ( 0.000000, 0.000000, -0.000000) 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, 0.000002) 47 Ru ( 0.000000, 0.000000, -0.000032) 48 Ru ( 0.000000, 0.000000, 0.000017) 49 Ru ( 0.000000, 0.000000, -0.000002) 50 Ru ( 0.000000, 0.000000, 0.000005) 51 Ru ( 0.000000, 0.000000, -0.000011) 52 Ru ( 0.000000, 0.000000, -0.000023) 53 Ru ( 0.000000, 0.000000, 0.000031) 54 Ru ( 0.000000, 0.000000, -0.000094) 55 Ru ( 0.000000, 0.000000, -0.000032) 56 Ru ( 0.000000, 0.000000, 0.000007) 57 Ru ( 0.000000, 0.000000, -0.000002) 58 Ru ( 0.000000, 0.000000, 0.000005) 59 Ru ( 0.000000, 0.000000, -0.000008) 60 Ru ( 0.000000, 0.000000, 0.000010) 61 Ru ( 0.000000, 0.000000, 0.000029) 62 Ru ( 0.000000, 0.000000, -0.000014) 63 Ru ( 0.000000, 0.000000, 0.000008) 64 Ru ( 0.000000, 0.000000, -0.000004) 65 Ru ( 0.000000, 0.000000, 0.000005) 66 Ru ( 0.000000, 0.000000, -0.000039) 67 Ru ( 0.000000, 0.000000, 0.000010) 68 Ru ( 0.000000, 0.000000, -0.000033) 69 O ( 0.000000, 0.000000, -0.000001) 70 O ( 0.000000, 0.000000, 0.000019) 71 O ( 0.000000, 0.000000, 0.000020) 72 O ( 0.000000, 0.000000, -0.000003) 73 Ni ( 0.000000, 0.000000, 0.000109) 74 Ni ( 0.000000, 0.000000, 0.000095) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +385.714408 Potential: -549.746200 External: +0.000000 XC: -391.754680 Entropy (-ST): -0.431157 Local: +24.691844 -------------------------- Free energy: -531.525785 Extrapolated: -531.310206 Dipole-layer corrected work functions: 5.708072, 6.815900 eV Spin contamination: 0.000435 electrons Fermi level: -6.26199 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.33147 0.26684 -6.33145 0.26682 0 344 -6.32541 0.26016 -6.32540 0.26015 0 345 -6.32091 0.25489 -6.32091 0.25489 0 346 -6.25297 0.15169 -6.25296 0.15167 1 343 -6.34107 0.27649 -6.34108 0.27649 1 344 -6.32392 0.25845 -6.32393 0.25845 1 345 -6.24994 0.14668 -6.24995 0.14670 1 346 -6.21761 0.09721 -6.21762 0.09722 No gap Forces in eV/Ang: 0 O -0.00071 0.04256 -0.35575 1 O -0.00630 -0.00573 0.47177 2 O -0.45706 -0.00018 -0.68608 3 O 0.45909 -0.00021 -0.68814 4 O -0.00404 -0.00978 -0.01337 5 O 0.00439 0.07192 0.37415 6 O 0.01292 -0.00082 -0.04953 7 O -0.01692 -0.00081 -0.03818 8 O -0.00036 -0.00555 -0.00814 9 O -0.00638 0.00368 -0.00543 10 O -0.01228 0.00268 -0.01185 11 O -0.00085 -0.00362 0.00881 12 O 0.00140 -0.00143 -0.02662 13 O -0.01629 0.00130 -0.02654 14 O -0.00049 -0.04251 -0.35598 15 O -0.00674 0.00738 0.47294 16 O -0.46665 -0.00541 -0.69300 17 O 0.47077 -0.00194 -0.69343 18 O -0.00491 0.01180 -0.00774 19 O 0.00652 -0.07319 0.37029 20 O -0.01502 -0.00634 -0.05034 21 O 0.00953 -0.01919 -0.05591 22 O -0.00722 0.00675 -0.00599 23 O 0.00466 -0.00655 0.00168 24 O 0.00028 0.00747 0.01541 25 O -0.00072 -0.00338 0.02646 26 O -0.00007 0.00196 -0.03002 27 O 0.02386 -0.01501 -0.01514 28 O 0.01672 0.03401 -0.03747 29 O 0.00113 -0.00024 -0.35327 30 O 0.00849 0.00019 0.50077 31 O -0.46687 0.00543 -0.69319 32 O 0.47087 0.00215 -0.69349 33 O 0.00679 0.00157 0.00616 34 O -0.00584 -0.00113 0.59296 35 O -0.01407 0.00639 -0.05230 36 O 0.00880 0.01930 -0.05734 37 O -0.04100 0.01133 0.03826 38 O 0.03431 0.00203 -0.00110 39 O 0.00305 -0.01169 0.01007 40 O 0.00713 0.00553 0.01720 41 O -0.02554 -0.00257 -0.01466 42 O 0.00950 0.02700 -0.00270 43 O 0.01408 -0.01484 -0.02778 44 O -0.00343 0.00542 1.36895 45 O -0.00357 -0.00593 1.36951 46 O 0.01234 -0.00006 1.36565 47 Ru -0.00129 0.01298 1.68735 48 Ru 0.01351 0.00002 -2.32672 49 Ru 0.01913 -0.06075 0.37401 50 Ru 0.00731 -0.00152 -0.35248 51 Ru -0.00338 0.01279 -0.02330 52 Ru -0.00474 0.00095 -0.02443 53 Ru -0.00357 0.01131 -0.00402 54 Ru -0.00993 0.00117 -0.01421 55 Ru -0.00124 -0.01305 1.68794 56 Ru -0.01335 0.02194 -2.29471 57 Ru 0.01989 0.05792 0.37011 58 Ru 0.00480 0.06660 -0.33714 59 Ru -0.00784 -0.01385 -0.02082 60 Ru -0.00017 0.00522 -0.00542 61 Ru -0.01148 0.00046 -0.00673 62 Ru -0.00068 0.00012 1.70614 63 Ru -0.01360 -0.02224 -2.29367 64 Ru -0.01016 0.00145 0.37812 65 Ru 0.00547 -0.06422 -0.33596 66 Ru 0.00854 0.00052 0.02022 67 Ru 0.00285 -0.00541 -0.00979 68 Ru -0.00225 0.00282 -0.01493 69 O -0.04102 0.00159 -0.04844 70 O -0.00565 0.02879 -0.03869 71 O -0.01346 -0.01395 -0.02121 72 O -0.01969 0.01401 -0.01353 73 Ni 0.00373 0.00632 0.00456 74 Ni 0.00771 0.00187 0.00243 75 H -0.02170 -0.01334 -0.03344 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu ONi O O O O Ru ORu O O OOu O O Ru Ru O Ou O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu 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 3.199323 0.000230 20.167190 ( 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 -0.001574 0.037464 23.356352 ( 0.0000, 0.0000, 0.0000) 9 O 3.208121 0.017339 22.706842 ( 0.0000, 0.0000, 0.0000) 10 O 1.243909 1.553751 21.415557 ( 0.0000, 0.0000, 0.0000) 11 O 5.151701 1.554190 21.410838 ( 0.0000, 0.0000, 0.0000) 12 O 0.013671 0.067187 25.801968 ( 0.0000, 0.0000, 0.0000) 13 O 4.414022 1.552015 24.704022 ( 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 3.199069 3.108112 20.167347 ( 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 -0.002066 3.067049 23.355919 ( 0.0000, 0.0000, 0.0000) 23 O 3.206073 3.091829 22.705130 ( 0.0000, 0.0000, 0.0000) 24 O 1.248913 4.651576 21.417895 ( 0.0000, 0.0000, 0.0000) 25 O 5.143681 4.650981 21.415660 ( 0.0000, 0.0000, 0.0000) 26 O 0.017001 3.036808 25.803701 ( 0.0000, 0.0000, 0.0000) 27 O 4.433344 4.655679 24.604741 ( 0.0000, 0.0000, 0.0000) 28 O 1.982351 4.654825 24.567086 ( 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 3.191642 6.218166 20.173422 ( 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 0.006266 6.215070 23.323672 ( 0.0000, 0.0000, 0.0000) 38 O 3.214742 6.217047 22.679984 ( 0.0000, 0.0000, 0.0000) 39 O 1.248206 7.782268 21.418738 ( 0.0000, 0.0000, 0.0000) 40 O 5.144678 7.782997 21.416766 ( 0.0000, 0.0000, 0.0000) 41 O 0.048934 6.208918 25.720245 ( 0.0000, 0.0000, 0.0000) 42 O 4.434074 7.771212 24.603537 ( 0.0000, 0.0000, 0.0000) 43 O 1.984010 7.771128 24.566778 ( 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 -0.001928 -0.004080 21.438920 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198151 1.554276 21.456376 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205399 -0.042795 24.882596 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008625 1.552525 24.721213 ( 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 -0.001766 3.111726 21.438047 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192101 4.650966 21.442818 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.204787 3.140417 24.887890 ( 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 -0.003376 6.217064 21.455366 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192147 7.782776 21.442972 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.209767 6.211463 24.696541 ( 0.0000, 0.0000, 0.0000) 69 O 3.118814 6.214545 26.587918 ( 0.0000, 0.0000, 0.0000) 70 O 3.189964 3.142785 26.577460 ( 0.0000, 0.0000, 0.0000) 71 O 3.188772 -0.034962 26.571769 ( 0.0000, 0.0000, 0.0000) 72 O 1.988080 1.555135 24.679228 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010478 7.754587 24.576760 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.009977 4.672308 24.576234 ( 0.0000, 0.0000, 1.1000) 75 H 2.175196 6.227986 26.872099 ( 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 06:41:09 -3.36 +inf -532.630119 3 1 +0.0001 iter: 2 06:42:13 -2.11 -2.00 -554.891356 4 1 +0.0001 iter: 3 06:43:18 -2.49 -1.45 -532.307845 4 1 +0.0000 iter: 4 06:44:22 -2.75 -2.14 -531.355742 3 1 +0.0000 iter: 5 06:45:26 -3.16 -2.83 -531.335471 3 1 +0.0000 iter: 6 06:46:30 -4.24 -2.91 -531.316473 2 1 -0.0000 iter: 7 06:47:35 -4.66 -3.29 -531.313720 3 1 -0.0000 iter: 8 06:48:39 -4.85 -3.42 -531.311345 3 1 +0.0000 iter: 9 06:49:44 -5.43 -3.63 -531.310342 3 1 -0.0000 iter: 10 06:50:48 -5.59 -3.82 -531.310120 2 1 -0.0001 iter: 11 06:51:53 -6.05 -3.82 -531.309887 2 1 -0.0001 iter: 12 06:52:57 -6.37 -3.94 -531.309852 2 1 -0.0002 iter: 13 06:54:02 -6.53 -4.01 -531.309839 2 1 -0.0000 Converged after 13 iterations. Dipole moment: (-64.212080, -52.205854, -0.365374) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000002) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000002) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, -0.000002) 3 O ( 0.000000, 0.000000, -0.000002) 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, -0.000002) 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, 0.000003) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, -0.000002) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, -0.000002) 17 O ( 0.000000, 0.000000, -0.000002) 18 O ( 0.000000, 0.000000, 0.000001) 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, -0.000003) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000001) 26 O ( 0.000000, 0.000000, 0.000005) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, -0.000001) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, -0.000002) 32 O ( 0.000000, 0.000000, -0.000002) 33 O ( 0.000000, 0.000000, 0.000000) 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, 0.000000) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, -0.000008) 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, -0.000030) 48 Ru ( 0.000000, 0.000000, -0.000004) 49 Ru ( 0.000000, 0.000000, -0.000002) 50 Ru ( 0.000000, 0.000000, 0.000007) 51 Ru ( 0.000000, 0.000000, -0.000023) 52 Ru ( 0.000000, 0.000000, -0.000018) 53 Ru ( 0.000000, 0.000000, 0.000018) 54 Ru ( 0.000000, 0.000000, -0.000012) 55 Ru ( 0.000000, 0.000000, -0.000030) 56 Ru ( 0.000000, 0.000000, -0.000004) 57 Ru ( 0.000000, 0.000000, -0.000002) 58 Ru ( 0.000000, 0.000000, 0.000005) 59 Ru ( 0.000000, 0.000000, -0.000021) 60 Ru ( 0.000000, 0.000000, 0.000011) 61 Ru ( 0.000000, 0.000000, 0.000017) 62 Ru ( 0.000000, 0.000000, -0.000016) 63 Ru ( 0.000000, 0.000000, -0.000004) 64 Ru ( 0.000000, 0.000000, -0.000003) 65 Ru ( 0.000000, 0.000000, 0.000006) 66 Ru ( 0.000000, 0.000000, -0.000032) 67 Ru ( 0.000000, 0.000000, 0.000012) 68 Ru ( 0.000000, 0.000000, -0.000023) 69 O ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, 0.000012) 71 O ( 0.000000, 0.000000, 0.000013) 72 O ( 0.000000, 0.000000, -0.000001) 73 Ni ( 0.000000, 0.000000, 0.000093) 74 Ni ( 0.000000, 0.000000, 0.000081) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +385.523673 Potential: -549.525412 External: +0.000000 XC: -391.774856 Entropy (-ST): -0.430923 Local: +24.682218 -------------------------- Free energy: -531.525300 Extrapolated: -531.309839 Dipole-layer corrected work functions: 5.707425, 6.815937 eV Spin contamination: 0.000348 electrons Fermi level: -6.26168 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.33070 0.26635 -6.33069 0.26634 0 344 -6.32542 0.26052 -6.32541 0.26051 0 345 -6.32080 0.25512 -6.32080 0.25512 0 346 -6.25172 0.15012 -6.25171 0.15010 1 343 -6.34075 0.27647 -6.34075 0.27647 1 344 -6.32385 0.25871 -6.32385 0.25872 1 345 -6.24999 0.14726 -6.25000 0.14728 1 346 -6.21776 0.09784 -6.21777 0.09785 No gap Forces in eV/Ang: 0 O -0.00083 0.04316 -0.35639 1 O -0.00653 -0.00564 0.46974 2 O -0.45631 -0.00019 -0.68753 3 O 0.45811 -0.00020 -0.68937 4 O -0.00924 -0.00621 -0.00916 5 O 0.00424 0.07129 0.37733 6 O 0.01358 -0.00059 -0.05019 7 O -0.01765 -0.00056 -0.03925 8 O 0.00202 0.00230 -0.00542 9 O -0.01676 0.00970 -0.00368 10 O -0.00782 0.00375 -0.02313 11 O 0.00334 -0.00687 0.01060 12 O -0.00061 -0.00672 -0.03806 13 O -0.00014 -0.00001 -0.03938 14 O -0.00057 -0.04330 -0.35668 15 O -0.00684 0.00731 0.47168 16 O -0.46618 -0.00550 -0.69412 17 O 0.47035 -0.00206 -0.69474 18 O -0.01050 0.00898 -0.00392 19 O 0.00563 -0.07195 0.37289 20 O -0.01507 -0.00579 -0.05157 21 O 0.00962 -0.01808 -0.05659 22 O -0.00976 0.00339 -0.00629 23 O 0.00277 -0.01090 0.01328 24 O -0.00690 0.01306 0.02368 25 O 0.00098 -0.00327 0.03862 26 O -0.00533 0.00362 -0.04589 27 O 0.04580 -0.02260 -0.02325 28 O 0.02443 0.04588 -0.05623 29 O 0.00096 -0.00007 -0.35313 30 O 0.00873 0.00037 0.50123 31 O -0.46640 0.00550 -0.69430 32 O 0.47042 0.00227 -0.69476 33 O 0.01070 0.00039 0.01755 34 O -0.00847 -0.00176 0.59244 35 O -0.01387 0.00581 -0.05383 36 O 0.00865 0.01814 -0.05841 37 O -0.04946 0.01686 0.03655 38 O 0.05233 0.00605 -0.01127 39 O 0.00102 -0.01961 0.01378 40 O 0.00631 0.00513 0.02519 41 O -0.02874 -0.00529 -0.01066 42 O 0.02055 0.04482 -0.00776 43 O 0.00877 -0.01236 -0.04662 44 O -0.00355 0.00506 1.37514 45 O -0.00368 -0.00561 1.37568 46 O 0.01236 -0.00017 1.37238 47 Ru -0.00128 0.01296 1.68880 48 Ru 0.01408 -0.00004 -2.32274 49 Ru 0.01943 -0.06322 0.36951 50 Ru 0.00754 -0.00122 -0.35750 51 Ru -0.00500 0.00475 -0.01024 52 Ru -0.00474 -0.00012 -0.01238 53 Ru 0.00328 0.00889 -0.00781 54 Ru -0.02015 0.00706 0.00772 55 Ru -0.00126 -0.01307 1.68956 56 Ru -0.01344 0.02168 -2.28949 57 Ru 0.01986 0.06093 0.36643 58 Ru 0.00474 0.07009 -0.33791 59 Ru -0.00707 -0.00272 -0.00885 60 Ru 0.00655 0.00764 -0.00666 61 Ru -0.01652 0.00765 0.01064 62 Ru -0.00063 0.00015 1.70771 63 Ru -0.01356 -0.02197 -2.28849 64 Ru -0.01019 0.00175 0.37670 65 Ru 0.00506 -0.06812 -0.33643 66 Ru 0.00774 0.00042 0.02424 67 Ru 0.00677 -0.00425 -0.01050 68 Ru -0.00528 0.00823 0.00690 69 O -0.07344 -0.00393 -0.09973 70 O -0.01372 0.04591 -0.05376 71 O -0.02845 -0.02181 -0.01543 72 O -0.04847 0.01232 -0.02332 73 Ni 0.00499 0.00421 0.00381 74 Ni 0.00237 0.00765 0.00288 75 H -0.01335 -0.01696 -0.04680 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu ONi O O O O Ru ORu O O OOu O O Ru Ru O Ou O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu 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 3.198531 -0.000332 20.165497 ( 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 -0.001397 0.037940 23.355112 ( 0.0000, 0.0000, 0.0000) 9 O 3.206842 0.018221 22.706295 ( 0.0000, 0.0000, 0.0000) 10 O 1.242564 1.554031 21.413507 ( 0.0000, 0.0000, 0.0000) 11 O 5.151510 1.553425 21.412077 ( 0.0000, 0.0000, 0.0000) 12 O 0.013866 0.066381 25.798985 ( 0.0000, 0.0000, 0.0000) 13 O 4.410359 1.552075 24.700298 ( 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 3.198102 3.109067 20.166263 ( 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 -0.002947 3.066754 23.354695 ( 0.0000, 0.0000, 0.0000) 23 O 3.206716 3.090693 22.706673 ( 0.0000, 0.0000, 0.0000) 24 O 1.248590 4.653179 21.420309 ( 0.0000, 0.0000, 0.0000) 25 O 5.143612 4.650214 21.419684 ( 0.0000, 0.0000, 0.0000) 26 O 0.016908 3.037697 25.800333 ( 0.0000, 0.0000, 0.0000) 27 O 4.437414 4.653773 24.602429 ( 0.0000, 0.0000, 0.0000) 28 O 1.985176 4.659469 24.560969 ( 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 3.192585 6.218333 20.175246 ( 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 0.000769 6.216826 23.329520 ( 0.0000, 0.0000, 0.0000) 38 O 3.219953 6.217488 22.679371 ( 0.0000, 0.0000, 0.0000) 39 O 1.248537 7.780053 21.420187 ( 0.0000, 0.0000, 0.0000) 40 O 5.145429 7.784024 21.419360 ( 0.0000, 0.0000, 0.0000) 41 O 0.045586 6.208344 25.719094 ( 0.0000, 0.0000, 0.0000) 42 O 4.436287 7.776439 24.602761 ( 0.0000, 0.0000, 0.0000) 43 O 1.985795 7.769105 24.561907 ( 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 -0.002417 -0.004354 21.439156 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197918 1.554208 21.456520 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206352 -0.042781 24.880036 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008241 1.553094 24.720577 ( 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 -0.002377 3.111941 21.438408 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192530 4.651040 21.442934 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205034 3.141032 24.885459 ( 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 -0.002745 6.217224 21.457251 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192632 7.782940 21.442866 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.210105 6.212020 24.696708 ( 0.0000, 0.0000, 0.0000) 69 O 3.111664 6.214218 26.577574 ( 0.0000, 0.0000, 0.0000) 70 O 3.188685 3.147378 26.573072 ( 0.0000, 0.0000, 0.0000) 71 O 3.186200 -0.037340 26.569576 ( 0.0000, 0.0000, 0.0000) 72 O 1.983993 1.557374 24.677322 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010661 7.754818 24.576578 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.010464 4.673055 24.575792 ( 0.0000, 0.0000, 1.1000) 75 H 2.171413 6.226116 26.867547 ( 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 06:56:31 -2.81 +inf -533.235563 2 1 +0.0001 iter: 2 06:57:35 -1.91 -1.92 -565.010259 4 1 +0.0002 iter: 3 06:58:40 -2.28 -1.37 -532.811791 4 1 +0.0001 iter: 4 06:59:44 -2.60 -2.07 -531.457494 3 1 +0.0001 iter: 5 07:00:48 -2.82 -2.56 -531.423864 3 1 +0.0000 iter: 6 07:01:53 -4.01 -2.56 -531.325503 2 1 +0.0000 iter: 7 07:02:57 -4.53 -3.05 -531.319696 3 1 -0.0000 iter: 8 07:04:01 -4.56 -3.13 -531.311593 3 1 -0.0000 iter: 9 07:05:05 -5.04 -3.39 -531.309423 3 1 -0.0000 iter: 10 07:06:10 -5.19 -3.54 -531.308860 2 1 -0.0000 iter: 11 07:07:14 -5.53 -3.57 -531.308406 2 1 -0.0001 iter: 12 07:08:18 -5.82 -3.64 -531.308297 2 1 -0.0001 iter: 13 07:09:22 -5.95 -3.72 -531.308225 2 1 -0.0000 iter: 14 07:10:26 -6.15 -3.70 -531.308120 2 1 +0.0000 iter: 15 07:11:31 -6.26 -3.80 -531.308075 2 1 +0.0000 iter: 16 07:12:35 -6.09 -3.77 -531.307959 2 1 -0.0000 iter: 17 07:13:40 -6.18 -3.91 -531.307861 2 1 +0.0000 iter: 18 07:14:44 -6.03 -3.94 -531.307857 2 1 +0.0000 iter: 19 07:15:49 -5.86 -3.96 -531.307703 2 1 +0.0000 iter: 20 07:16:53 -5.98 -4.18 -531.307733 2 1 -0.0000 iter: 21 07:17:57 -5.99 -4.07 -531.307637 2 1 +0.0000 iter: 22 07:19:02 -6.56 -4.26 -531.307660 2 1 +0.0000 Converged after 22 iterations. Dipole moment: (-63.712104, -51.979256, -0.358705) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000024) 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, -0.000002) 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, 0.000005) 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, -0.000002) 23 O ( 0.000000, 0.000000, -0.000003) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000001) 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, -0.000001) 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, -0.000000) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, -0.000010) 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, -0.000018) 48 Ru ( 0.000000, 0.000000, -0.000000) 49 Ru ( 0.000000, 0.000000, -0.000002) 50 Ru ( 0.000000, 0.000000, 0.000005) 51 Ru ( 0.000000, 0.000000, -0.000019) 52 Ru ( 0.000000, 0.000000, -0.000011) 53 Ru ( 0.000000, 0.000000, 0.000015) 54 Ru ( 0.000000, 0.000000, 0.000001) 55 Ru ( 0.000000, 0.000000, -0.000018) 56 Ru ( 0.000000, 0.000000, 0.000001) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, 0.000003) 59 Ru ( 0.000000, 0.000000, -0.000018) 60 Ru ( 0.000000, 0.000000, 0.000005) 61 Ru ( 0.000000, 0.000000, 0.000013) 62 Ru ( 0.000000, 0.000000, -0.000011) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, -0.000002) 65 Ru ( 0.000000, 0.000000, 0.000004) 66 Ru ( 0.000000, 0.000000, -0.000021) 67 Ru ( 0.000000, 0.000000, 0.000005) 68 Ru ( 0.000000, 0.000000, -0.000008) 69 O ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, 0.000009) 71 O ( 0.000000, 0.000000, 0.000010) 72 O ( 0.000000, 0.000000, -0.000001) 73 Ni ( 0.000000, 0.000000, 0.000058) 74 Ni ( 0.000000, 0.000000, 0.000049) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +386.315146 Potential: -550.129123 External: +0.000000 XC: -391.962871 Entropy (-ST): -0.431103 Local: +24.684740 -------------------------- Free energy: -531.523212 Extrapolated: -531.307660 Dipole-layer corrected work functions: 5.706881, 6.795161 eV Spin contamination: 0.000226 electrons Fermi level: -6.25102 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.32113 0.26751 -6.32112 0.26750 0 344 -6.31709 0.26314 -6.31709 0.26314 0 345 -6.30986 0.25479 -6.30986 0.25479 0 346 -6.24463 0.15604 -6.24463 0.15603 1 343 -6.32962 0.27602 -6.32961 0.27602 1 344 -6.31160 0.25686 -6.31160 0.25686 1 345 -6.23805 0.14516 -6.23805 0.14517 1 346 -6.20694 0.09761 -6.20694 0.09762 No gap Forces in eV/Ang: 0 O -0.00049 0.04199 -0.34652 1 O -0.00582 -0.00707 0.47622 2 O -0.45288 -0.00011 -0.68394 3 O 0.45391 -0.00012 -0.68575 4 O -0.00244 0.01903 0.08162 5 O -0.00000 0.06522 0.37331 6 O 0.01483 0.00033 -0.04846 7 O -0.01833 0.00012 -0.04295 8 O 0.00514 -0.01310 0.03349 9 O -0.01395 0.00191 0.00270 10 O 0.05966 -0.00244 0.00648 11 O -0.00969 0.00482 -0.01121 12 O -0.00879 0.02590 0.04483 13 O 0.19147 -0.00458 0.02736 14 O -0.00025 -0.04240 -0.34726 15 O -0.00600 0.00882 0.47740 16 O -0.46279 -0.00577 -0.69023 17 O 0.46701 -0.00239 -0.69123 18 O 0.00241 -0.02743 0.06180 19 O -0.00111 -0.06412 0.37466 20 O -0.01418 -0.00453 -0.05057 21 O 0.00941 -0.01325 -0.05606 22 O 0.00684 0.04401 0.03141 23 O -0.01372 0.00700 -0.03573 24 O -0.01284 -0.04193 -0.00549 25 O 0.02470 0.03063 -0.02456 26 O -0.01459 -0.00619 0.04539 27 O -0.08352 0.04782 0.01332 28 O -0.05094 -0.12903 -0.00721 29 O 0.00161 0.00014 -0.34471 30 O 0.00830 0.00054 0.50015 31 O -0.46321 0.00562 -0.69038 32 O 0.46720 0.00258 -0.69116 33 O 0.00363 -0.01245 -0.02024 34 O -0.00975 -0.00472 0.61208 35 O -0.01348 0.00436 -0.05315 36 O 0.00842 0.01329 -0.05827 37 O -0.01764 -0.01960 -0.22624 38 O -0.01833 0.00711 -0.01375 39 O -0.01486 0.05355 -0.00725 40 O -0.01875 -0.03413 -0.01585 41 O -0.00429 0.01998 0.08998 42 O -0.05592 -0.11405 0.00230 43 O -0.06229 0.09722 -0.01070 44 O -0.00345 0.00335 1.34944 45 O -0.00397 -0.00395 1.34988 46 O 0.01350 -0.00041 1.34695 47 Ru -0.00125 0.01273 1.71658 48 Ru 0.01462 -0.00051 -2.33111 49 Ru 0.01959 -0.06002 0.34192 50 Ru 0.00649 -0.00157 -0.36137 51 Ru 0.03078 0.00369 -0.03033 52 Ru -0.03125 0.01597 -0.05614 53 Ru -0.07631 0.05236 -0.01594 54 Ru -0.06721 -0.01209 -0.06559 55 Ru -0.00134 -0.01292 1.71731 56 Ru -0.01381 0.02039 -2.29826 57 Ru 0.01977 0.05871 0.34769 58 Ru 0.00245 0.06970 -0.33338 59 Ru 0.00608 -0.00718 -0.03129 60 Ru -0.00477 -0.02343 0.00659 61 Ru -0.03872 0.02712 -0.10768 62 Ru -0.00059 0.00024 1.73703 63 Ru -0.01416 -0.02024 -2.29717 64 Ru -0.00981 0.00133 0.38719 65 Ru 0.00337 -0.06710 -0.33375 66 Ru -0.00503 -0.00655 0.07564 67 Ru 0.00854 0.01329 -0.01301 68 Ru 0.13818 0.02239 -0.26274 69 O 0.00075 0.03542 0.21967 70 O -0.02289 -0.02616 0.08787 71 O -0.02227 0.02411 0.01151 72 O 0.11078 -0.08141 0.02080 73 Ni 0.02609 0.04308 0.00194 74 Ni 0.02422 -0.02360 -0.01159 75 H -0.08380 -0.01147 -0.02082 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu ONi O O O O Ru ORu O O OOu O O Ru Ru O Ou O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu 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 3.198560 0.000507 20.167400 ( 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 -0.001406 0.037188 23.356074 ( 0.0000, 0.0000, 0.0000) 9 O 3.206876 0.018460 22.706925 ( 0.0000, 0.0000, 0.0000) 10 O 1.243603 1.553757 21.413960 ( 0.0000, 0.0000, 0.0000) 11 O 5.151917 1.553472 21.412543 ( 0.0000, 0.0000, 0.0000) 12 O 0.013891 0.067664 25.799767 ( 0.0000, 0.0000, 0.0000) 13 O 4.415275 1.551749 24.700795 ( 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 3.198141 3.107992 20.167661 ( 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 -0.002785 3.068348 23.355458 ( 0.0000, 0.0000, 0.0000) 23 O 3.206510 3.090623 22.706501 ( 0.0000, 0.0000, 0.0000) 24 O 1.248316 4.652000 21.419963 ( 0.0000, 0.0000, 0.0000) 25 O 5.143931 4.651173 21.419361 ( 0.0000, 0.0000, 0.0000) 26 O 0.017011 3.036591 25.800948 ( 0.0000, 0.0000, 0.0000) 27 O 4.436676 4.655435 24.602565 ( 0.0000, 0.0000, 0.0000) 28 O 1.984451 4.655535 24.561353 ( 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 3.192492 6.217984 20.175215 ( 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 0.001509 6.216240 23.325031 ( 0.0000, 0.0000, 0.0000) 38 O 3.219539 6.217440 22.678869 ( 0.0000, 0.0000, 0.0000) 39 O 1.248425 7.781568 21.419940 ( 0.0000, 0.0000, 0.0000) 40 O 5.144829 7.782910 21.419269 ( 0.0000, 0.0000, 0.0000) 41 O 0.045643 6.208649 25.719879 ( 0.0000, 0.0000, 0.0000) 42 O 4.435791 7.772302 24.602599 ( 0.0000, 0.0000, 0.0000) 43 O 1.984442 7.772159 24.562396 ( 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 -0.002115 -0.004486 21.438985 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197862 1.554324 21.456355 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206283 -0.042274 24.880010 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007833 1.552968 24.719704 ( 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 -0.002258 3.111971 21.438221 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192345 4.650817 21.443251 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205456 3.140977 24.884729 ( 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 -0.002834 6.217183 21.457381 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192533 7.783084 21.443155 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.211292 6.212061 24.694878 ( 0.0000, 0.0000, 0.0000) 69 O 3.112104 6.214444 26.580650 ( 0.0000, 0.0000, 0.0000) 70 O 3.188495 3.146722 26.574331 ( 0.0000, 0.0000, 0.0000) 71 O 3.186210 -0.037324 26.570104 ( 0.0000, 0.0000, 0.0000) 72 O 1.985928 1.555328 24.678285 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010703 7.755096 24.576685 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.010588 4.672726 24.575716 ( 0.0000, 0.0000, 1.1000) 75 H 2.171215 6.226278 26.868605 ( 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 07:21:32 -3.36 +inf -531.983396 3 1 +0.0000 iter: 2 07:22:36 -2.51 -2.17 -544.537643 3 1 +0.0000 iter: 3 07:23:40 -2.70 -1.52 -531.327587 3 1 +0.0000 iter: 4 07:24:44 -3.56 -3.04 -531.319265 3 1 +0.0000 iter: 5 07:25:49 -4.24 -3.26 -531.315489 2 1 +0.0000 iter: 6 07:26:54 -4.72 -3.47 -531.313363 3 1 -0.0000 iter: 7 07:27:57 -5.16 -3.58 -531.312999 2 1 -0.0000 iter: 8 07:29:02 -5.44 -3.69 -531.312520 3 1 -0.0000 iter: 9 07:30:07 -5.58 -3.65 -531.311999 2 1 -0.0000 iter: 10 07:31:12 -6.10 -3.82 -531.311869 2 1 -0.0000 iter: 11 07:32:16 -6.15 -3.90 -531.311706 2 1 -0.0000 iter: 12 07:33:20 -6.29 -3.85 -531.311610 2 1 -0.0000 iter: 13 07:34:25 -6.40 -3.94 -531.311634 2 1 -0.0000 iter: 14 07:35:29 -6.33 -3.88 -531.311526 2 1 -0.0000 iter: 15 07:36:34 -6.47 -4.06 -531.311517 2 1 -0.0000 Converged after 15 iterations. Dipole moment: (-63.767881, -52.108823, -0.364235) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000005) 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, -0.000001) 9 O ( 0.000000, 0.000000, -0.000002) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000003) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, -0.000001) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000001) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000001) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000001) 23 O ( 0.000000, 0.000000, -0.000002) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000005) 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, 0.000001) 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, -0.000001) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000006) 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, -0.000017) 48 Ru ( 0.000000, 0.000000, 0.000002) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, 0.000004) 51 Ru ( 0.000000, 0.000000, -0.000011) 52 Ru ( 0.000000, 0.000000, -0.000010) 53 Ru ( 0.000000, 0.000000, 0.000011) 54 Ru ( 0.000000, 0.000000, -0.000001) 55 Ru ( 0.000000, 0.000000, -0.000017) 56 Ru ( 0.000000, 0.000000, 0.000003) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, 0.000002) 59 Ru ( 0.000000, 0.000000, -0.000010) 60 Ru ( 0.000000, 0.000000, 0.000003) 61 Ru ( 0.000000, 0.000000, 0.000010) 62 Ru ( 0.000000, 0.000000, -0.000011) 63 Ru ( 0.000000, 0.000000, 0.000002) 64 Ru ( 0.000000, 0.000000, -0.000002) 65 Ru ( 0.000000, 0.000000, 0.000003) 66 Ru ( 0.000000, 0.000000, -0.000014) 67 Ru ( 0.000000, 0.000000, 0.000003) 68 Ru ( 0.000000, 0.000000, -0.000009) 69 O ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, 0.000007) 71 O ( 0.000000, 0.000000, 0.000008) 72 O ( 0.000000, 0.000000, -0.000001) 73 Ni ( 0.000000, 0.000000, 0.000033) 74 Ni ( 0.000000, 0.000000, 0.000025) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +386.337248 Potential: -550.225473 External: +0.000000 XC: -391.899913 Entropy (-ST): -0.430941 Local: +24.692091 -------------------------- Free energy: -531.526988 Extrapolated: -531.311517 Dipole-layer corrected work functions: 5.706071, 6.811129 eV Spin contamination: 0.000162 electrons Fermi level: -6.25860 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.32783 0.26658 -6.32782 0.26657 0 344 -6.32434 0.26278 -6.32434 0.26278 0 345 -6.31760 0.25498 -6.31760 0.25498 0 346 -6.24996 0.15231 -6.24996 0.15230 1 343 -6.33743 0.27624 -6.33743 0.27624 1 344 -6.32025 0.25812 -6.32025 0.25812 1 345 -6.24664 0.14682 -6.24664 0.14683 1 346 -6.21458 0.09770 -6.21459 0.09771 No gap Forces in eV/Ang: 0 O -0.00038 0.04307 -0.34674 1 O -0.00580 -0.00627 0.47647 2 O -0.45403 -0.00012 -0.68571 3 O 0.45521 -0.00011 -0.68751 4 O 0.00104 0.02200 0.07173 5 O -0.00127 0.06825 0.37620 6 O 0.01473 -0.00037 -0.04430 7 O -0.01842 -0.00047 -0.03586 8 O 0.00100 -0.02108 0.02784 9 O 0.00535 0.00671 0.02129 10 O 0.04173 -0.00585 0.01186 11 O -0.00046 0.00163 0.00418 12 O -0.00502 0.02589 0.01733 13 O 0.21397 -0.01196 0.00256 14 O -0.00008 -0.04377 -0.34702 15 O -0.00604 0.00789 0.47729 16 O -0.46352 -0.00564 -0.69207 17 O 0.46773 -0.00231 -0.69286 18 O 0.00343 -0.03033 0.05218 19 O 0.00021 -0.06993 0.37426 20 O -0.01557 -0.00635 -0.04642 21 O 0.01004 -0.01610 -0.05107 22 O 0.00693 0.05065 0.02606 23 O 0.00370 -0.00709 -0.00368 24 O -0.00815 -0.04249 -0.00929 25 O 0.02300 0.02207 -0.01534 26 O -0.00283 -0.01798 0.01287 27 O -0.06194 0.05940 0.01270 28 O -0.04505 -0.12302 0.00387 29 O 0.00120 0.00011 -0.34330 30 O 0.00859 0.00034 0.50140 31 O -0.46382 0.00555 -0.69226 32 O 0.46789 0.00247 -0.69288 33 O -0.00188 -0.01386 -0.00502 34 O -0.00399 -0.00255 0.60220 35 O -0.01487 0.00636 -0.04742 36 O 0.00926 0.01620 -0.05177 37 O -0.00378 -0.01411 -0.16552 38 O -0.01959 0.00190 -0.01462 39 O -0.00924 0.05467 -0.00879 40 O -0.01145 -0.02596 -0.00959 41 O 0.01737 0.01615 0.04192 42 O -0.04312 -0.14444 -0.00137 43 O -0.06120 0.09638 0.00290 44 O -0.00351 0.00454 1.36384 45 O -0.00387 -0.00515 1.36446 46 O 0.01306 -0.00017 1.36097 47 Ru -0.00133 0.01283 1.70049 48 Ru 0.01489 -0.00032 -2.32013 49 Ru 0.01830 -0.06111 0.36798 50 Ru 0.00714 -0.00125 -0.34656 51 Ru 0.00558 0.01166 -0.01518 52 Ru -0.01295 0.00098 -0.02116 53 Ru -0.03903 0.01208 0.01184 54 Ru -0.01014 -0.00390 -0.02535 55 Ru -0.00135 -0.01297 1.70114 56 Ru -0.01391 0.02101 -2.28715 57 Ru 0.01811 0.05967 0.36833 58 Ru 0.00400 0.07152 -0.32587 59 Ru -0.00021 -0.01113 -0.01581 60 Ru 0.00518 0.00437 -0.00835 61 Ru -0.02368 0.01815 -0.00545 62 Ru -0.00061 0.00015 1.71993 63 Ru -0.01435 -0.02098 -2.28617 64 Ru -0.00985 0.00090 0.39168 65 Ru 0.00437 -0.06933 -0.32451 66 Ru 0.00052 -0.00043 0.02514 67 Ru 0.00871 -0.00562 -0.01476 68 Ru 0.01479 0.00834 -0.08313 69 O -0.04361 0.01517 0.07672 70 O -0.01909 -0.00782 0.00264 71 O -0.01288 -0.00181 -0.01036 72 O 0.12379 -0.08321 0.00014 73 Ni 0.01941 0.01899 -0.00024 74 Ni 0.01610 -0.00748 -0.00428 75 H -0.07565 -0.00899 -0.01802 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O O Ru ONi O O O O Ru ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198347 0.007980 20.182472 ( 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 -0.001476 0.030803 23.362227 ( 0.0000, 0.0000, 0.0000) 9 O 3.206906 0.021638 22.713274 ( 0.0000, 0.0000, 0.0000) 10 O 1.250873 1.551344 21.416189 ( 0.0000, 0.0000, 0.0000) 11 O 5.155625 1.553047 21.418033 ( 0.0000, 0.0000, 0.0000) 12 O 0.014366 0.077341 25.804638 ( 0.0000, 0.0000, 0.0000) 13 O 4.455130 1.548368 24.701153 ( 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 3.197721 3.098738 20.178731 ( 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 -0.001936 3.082279 23.359977 ( 0.0000, 0.0000, 0.0000) 23 O 3.205809 3.088276 22.708485 ( 0.0000, 0.0000, 0.0000) 24 O 1.245739 4.642773 21.418517 ( 0.0000, 0.0000, 0.0000) 25 O 5.146952 4.658061 21.419887 ( 0.0000, 0.0000, 0.0000) 26 O 0.018373 3.027309 25.803214 ( 0.0000, 0.0000, 0.0000) 27 O 4.433790 4.669265 24.602042 ( 0.0000, 0.0000, 0.0000) 28 O 1.979957 4.624217 24.560643 ( 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 3.191983 6.214867 20.177295 ( 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 0.005552 6.212746 23.293890 ( 0.0000, 0.0000, 0.0000) 38 O 3.219573 6.217103 22.673680 ( 0.0000, 0.0000, 0.0000) 39 O 1.247981 7.793323 21.418652 ( 0.0000, 0.0000, 0.0000) 40 O 5.140883 7.774801 21.420561 ( 0.0000, 0.0000, 0.0000) 41 O 0.045318 6.210688 25.723754 ( 0.0000, 0.0000, 0.0000) 42 O 4.433334 7.738720 24.600401 ( 0.0000, 0.0000, 0.0000) 43 O 1.973307 7.798445 24.563537 ( 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 -0.000869 -0.007466 21.441019 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198407 1.554466 21.458987 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209108 -0.041419 24.878930 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007510 1.553260 24.714750 ( 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 -0.001317 3.114461 21.439987 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191984 4.649789 21.445597 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.211370 3.141311 24.882520 ( 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 -0.003898 6.217210 21.455542 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192116 7.784232 21.446005 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.216937 6.212271 24.690977 ( 0.0000, 0.0000, 0.0000) 69 O 3.108208 6.214676 26.589718 ( 0.0000, 0.0000, 0.0000) 70 O 3.185793 3.145303 26.577686 ( 0.0000, 0.0000, 0.0000) 71 O 3.184525 -0.040342 26.572741 ( 0.0000, 0.0000, 0.0000) 72 O 2.001036 1.538789 24.684024 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010807 7.755773 24.576502 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.011220 4.671387 24.574303 ( 0.0000, 0.0000, 1.1000) 75 H 2.168617 6.226667 26.874971 ( 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 07:39:03 -1.83 +inf -534.939546 3 1 +0.0000 iter: 2 07:40:08 -1.55 -1.79 -595.656790 36 1 +0.0001 iter: 3 07:41:12 -1.89 -1.28 -533.550995 37 1 +0.0000 iter: 4 07:42:16 -2.31 -1.98 -531.449036 4 1 +0.0000 iter: 5 07:43:21 -2.67 -2.48 -531.364010 3 1 +0.0000 iter: 6 07:44:25 -3.76 -2.58 -531.313350 3 1 +0.0000 iter: 7 07:45:29 -3.99 -2.80 -531.296555 3 1 +0.0000 iter: 8 07:46:34 -4.07 -2.94 -531.286711 3 1 +0.0000 iter: 9 07:47:39 -4.45 -3.02 -531.288897 3 1 +0.0000 iter: 10 07:48:43 -4.57 -2.95 -531.286599 3 1 +0.0000 iter: 11 07:49:47 -4.68 -2.95 -531.279191 2 1 +0.0000 iter: 12 07:50:52 -4.41 -3.10 -531.275276 2 1 -0.0000 iter: 13 07:51:56 -4.32 -3.22 -531.273442 3 1 -0.0000 iter: 14 07:53:01 -4.39 -3.27 -531.276343 3 1 -0.0000 iter: 15 07:54:05 -4.84 -3.17 -531.273750 3 1 -0.0000 iter: 16 07:55:10 -4.66 -3.24 -531.271887 3 1 -0.0000 iter: 17 07:56:14 -4.69 -3.49 -531.271941 2 1 -0.0000 iter: 18 07:57:18 -4.99 -3.54 -531.271871 3 1 -0.0000 iter: 19 07:58:24 -5.60 -3.56 -531.272619 3 1 -0.0000 iter: 20 07:59:28 -5.64 -3.39 -531.271892 3 1 -0.0000 iter: 21 08:00:33 -5.72 -3.59 -531.271622 2 1 -0.0000 iter: 22 08:01:38 -5.81 -3.66 -531.271632 2 1 -0.0000 iter: 23 08:02:42 -6.10 -3.69 -531.271566 2 1 -0.0000 iter: 24 08:03:46 -6.46 -3.67 -531.271503 2 1 -0.0000 iter: 25 08:04:51 -6.21 -3.74 -531.271415 2 1 -0.0000 iter: 26 08:05:55 -5.86 -3.79 -531.271310 2 1 -0.0000 iter: 27 08:06:59 -5.73 -3.85 -531.271299 3 1 -0.0000 iter: 28 08:08:04 -5.84 -3.83 -531.271423 2 1 -0.0000 iter: 29 08:09:08 -6.01 -3.78 -531.271169 2 1 -0.0000 iter: 30 08:10:13 -5.75 -4.02 -531.271173 2 1 -0.0000 iter: 31 08:11:18 -5.84 -4.01 -531.271110 2 1 -0.0000 iter: 32 08:12:22 -6.49 -4.09 -531.271149 2 1 -0.0000 Converged after 32 iterations. Dipole moment: (-64.136577, -52.591962, -0.373131) |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, -0.000001) 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, -0.000001) 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, 0.000000) 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, -0.000001) 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, 0.000001) 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, -0.000001) 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, -0.000010) 48 Ru ( 0.000000, 0.000000, 0.000001) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000002) 51 Ru ( 0.000000, 0.000000, -0.000005) 52 Ru ( 0.000000, 0.000000, -0.000006) 53 Ru ( 0.000000, 0.000000, 0.000006) 54 Ru ( 0.000000, 0.000000, -0.000008) 55 Ru ( 0.000000, 0.000000, -0.000010) 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, -0.000004) 60 Ru ( 0.000000, 0.000000, 0.000002) 61 Ru ( 0.000000, 0.000000, 0.000005) 62 Ru ( 0.000000, 0.000000, -0.000006) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, -0.000008) 67 Ru ( 0.000000, 0.000000, 0.000002) 68 Ru ( 0.000000, 0.000000, -0.000006) 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, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000019) 74 Ni ( 0.000000, 0.000000, 0.000014) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +385.607288 Potential: -549.594080 External: +0.000000 XC: -391.798053 Entropy (-ST): -0.431132 Local: +24.729261 -------------------------- Free energy: -531.486715 Extrapolated: -531.271149 Dipole-layer corrected work functions: 5.711208, 6.843255 eV Spin contamination: 0.000077 electrons Fermi level: -6.27723 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.35179 0.27209 -6.35179 0.27208 0 344 -6.34298 0.26278 -6.34298 0.26278 0 345 -6.33390 0.25215 -6.33390 0.25215 0 346 -6.27062 0.15566 -6.27062 0.15566 1 343 -6.35827 0.27830 -6.35828 0.27831 1 344 -6.33914 0.25842 -6.33914 0.25842 1 345 -6.26385 0.14449 -6.26385 0.14450 1 346 -6.23046 0.09394 -6.23046 0.09394 No gap Forces in eV/Ang: 0 O -0.00066 0.04787 -0.35275 1 O -0.00448 -0.00405 0.48745 2 O -0.45414 -0.00014 -0.69281 3 O 0.45611 0.00004 -0.69573 4 O 0.01119 -0.08581 -0.21360 5 O 0.00205 0.07242 0.39192 6 O 0.00462 -0.00220 -0.05050 7 O -0.00854 -0.00395 -0.03607 8 O 0.01947 0.02010 -0.11093 9 O 0.04248 -0.06612 -0.03913 10 O -0.17354 0.01446 0.01532 11 O -0.06832 0.00740 -0.05064 12 O 0.05965 -0.07592 -0.01394 13 O -0.65098 0.04184 0.02845 14 O 0.00002 -0.04977 -0.35139 15 O -0.00527 0.00429 0.48600 16 O -0.46074 -0.00451 -0.70080 17 O 0.46479 -0.00169 -0.70037 18 O 0.01616 0.09932 -0.14575 19 O 0.00262 -0.08292 0.38723 20 O -0.01874 -0.01152 -0.04377 21 O 0.01229 -0.02735 -0.05133 22 O 0.02632 -0.15691 -0.06748 23 O 0.04273 0.02436 0.01687 24 O 0.11651 0.13884 0.01113 25 O -0.06095 -0.09913 -0.02551 26 O 0.04782 0.07361 0.01749 27 O 0.03441 -0.07043 0.01789 28 O 0.08767 0.34712 -0.03537 29 O 0.00068 -0.00054 -0.34626 30 O 0.00815 -0.00040 0.52465 31 O -0.46048 0.00470 -0.70074 32 O 0.46520 0.00140 -0.70062 33 O 0.00629 0.04131 -0.02164 34 O -0.00824 -0.00059 0.57025 35 O -0.02045 0.01065 -0.04360 36 O 0.01357 0.02812 -0.04976 37 O -0.02442 0.03278 0.52254 38 O 0.00170 -0.02824 0.14281 39 O 0.06635 -0.16981 0.02230 40 O 0.07831 0.10781 -0.02774 41 O 0.00929 -0.01537 -0.11262 42 O 0.07565 0.36011 0.00643 43 O 0.17143 -0.20293 -0.01493 44 O -0.00292 0.01055 1.33825 45 O -0.00311 -0.01051 1.33920 46 O 0.01320 0.00103 1.33024 47 Ru -0.00180 0.01379 1.70399 48 Ru 0.01353 0.00068 -2.32581 49 Ru 0.00918 -0.03844 0.41826 50 Ru 0.01087 -0.00024 -0.35224 51 Ru -0.00101 0.08026 -0.02176 52 Ru 0.01354 -0.02104 0.01956 53 Ru -0.04017 -0.06358 0.12119 54 Ru 0.31066 -0.05719 0.10435 55 Ru -0.00156 -0.01364 1.70225 56 Ru -0.01451 0.02773 -2.30044 57 Ru 0.01162 0.03466 0.39950 58 Ru 0.00649 0.07626 -0.35576 59 Ru 0.02397 -0.06948 -0.02319 60 Ru -0.01925 -0.00757 -0.02606 61 Ru 0.01664 -0.11590 0.16729 62 Ru -0.00048 -0.00010 1.71816 63 Ru -0.01626 -0.02813 -2.29835 64 Ru -0.00171 -0.00532 0.37381 65 Ru 0.00792 -0.07257 -0.36070 66 Ru -0.01236 -0.00572 -0.25145 67 Ru -0.03240 -0.00743 -0.01365 68 Ru -0.19744 -0.07923 0.11415 69 O 0.07329 -0.00349 -0.24852 70 O 0.04120 -0.02134 -0.25288 71 O 0.06231 0.01043 -0.16494 72 O -0.10092 0.22003 -0.04563 73 Ni -0.04318 -0.04284 0.00615 74 Ni -0.02002 0.01682 0.01535 75 H -0.14770 0.00158 -0.04016 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu ONi O O O O Ru ORu O O OOu O O Ru Ru O Ou O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu 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 3.198647 0.002329 20.171323 ( 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 -0.001375 0.035295 23.357605 ( 0.0000, 0.0000, 0.0000) 9 O 3.207259 0.019010 22.708669 ( 0.0000, 0.0000, 0.0000) 10 O 1.245294 1.553106 21.414951 ( 0.0000, 0.0000, 0.0000) 11 O 5.152632 1.553482 21.413781 ( 0.0000, 0.0000, 0.0000) 12 O 0.014180 0.070272 25.801438 ( 0.0000, 0.0000, 0.0000) 13 O 4.425542 1.550886 24.701337 ( 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 3.198230 3.105645 20.170568 ( 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 -0.002331 3.071967 23.356729 ( 0.0000, 0.0000, 0.0000) 23 O 3.206519 3.090126 22.706867 ( 0.0000, 0.0000, 0.0000) 24 O 1.248089 4.649566 21.419344 ( 0.0000, 0.0000, 0.0000) 25 O 5.144704 4.652848 21.418942 ( 0.0000, 0.0000, 0.0000) 26 O 0.017559 3.034208 25.802057 ( 0.0000, 0.0000, 0.0000) 27 O 4.435002 4.659546 24.602811 ( 0.0000, 0.0000, 0.0000) 28 O 1.982945 4.647125 24.561511 ( 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 3.192273 6.217189 20.175409 ( 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 0.002699 6.215172 23.316830 ( 0.0000, 0.0000, 0.0000) 38 O 3.218936 6.217215 22.678072 ( 0.0000, 0.0000, 0.0000) 39 O 1.248460 7.784722 21.419498 ( 0.0000, 0.0000, 0.0000) 40 O 5.143930 7.780902 21.419212 ( 0.0000, 0.0000, 0.0000) 41 O 0.045915 6.209346 25.720949 ( 0.0000, 0.0000, 0.0000) 42 O 4.434735 7.762989 24.602142 ( 0.0000, 0.0000, 0.0000) 43 O 1.981521 7.779234 24.563046 ( 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 -0.001710 -0.004873 21.439168 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197940 1.554313 21.456745 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206409 -0.042146 24.880453 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008886 1.552798 24.718236 ( 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 -0.001916 3.112227 21.438320 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192157 4.650492 21.443661 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206938 3.140739 24.884820 ( 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 -0.003180 6.217170 21.456050 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192348 7.783330 21.443686 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.212343 6.211837 24.693226 ( 0.0000, 0.0000, 0.0000) 69 O 3.111456 6.214751 26.583996 ( 0.0000, 0.0000, 0.0000) 70 O 3.187904 3.145832 26.574431 ( 0.0000, 0.0000, 0.0000) 71 O 3.186141 -0.037910 26.570028 ( 0.0000, 0.0000, 0.0000) 72 O 1.991326 1.550887 24.679804 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010759 7.755337 24.576683 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.010905 4.672250 24.575389 ( 0.0000, 0.0000, 1.1000) 75 H 2.169288 6.226382 26.870185 ( 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 08:14:51 -2.08 +inf -534.672549 4 1 -0.0000 iter: 2 08:15:55 -1.76 -1.87 -577.105979 3 1 -0.0000 iter: 3 08:17:00 -1.93 -1.34 -532.599657 4 1 -0.0000 iter: 4 08:18:04 -3.05 -2.06 -531.452459 3 1 -0.0000 iter: 5 08:19:08 -3.79 -2.54 -531.390246 3 1 -0.0000 iter: 6 08:20:13 -3.77 -2.69 -531.336030 3 1 -0.0000 iter: 7 08:21:17 -3.84 -2.95 -531.335859 3 1 -0.0000 iter: 8 08:22:22 -4.61 -2.89 -531.331685 3 1 -0.0000 iter: 9 08:23:26 -4.70 -2.94 -531.322100 3 1 -0.0000 iter: 10 08:24:31 -4.64 -3.14 -531.319658 3 1 -0.0000 iter: 11 08:25:35 -4.68 -3.17 -531.318301 3 1 -0.0000 iter: 12 08:26:40 -4.82 -3.16 -531.335043 3 1 -0.0000 iter: 13 08:27:44 -4.57 -2.88 -531.317354 3 1 -0.0000 iter: 14 08:28:48 -4.37 -3.17 -531.314265 2 1 -0.0000 iter: 15 08:29:52 -4.49 -3.43 -531.313494 3 1 -0.0000 iter: 16 08:30:56 -4.80 -3.51 -531.314355 2 1 -0.0000 iter: 17 08:32:01 -5.61 -3.43 -531.313001 3 1 -0.0000 iter: 18 08:33:05 -5.50 -3.63 -531.312740 2 1 -0.0000 iter: 19 08:34:10 -5.53 -3.69 -531.312607 2 1 -0.0000 iter: 20 08:35:14 -5.84 -3.73 -531.312372 2 1 -0.0000 iter: 21 08:36:19 -6.09 -3.87 -531.312431 2 1 -0.0000 iter: 22 08:37:23 -6.42 -3.92 -531.312401 2 1 -0.0000 iter: 23 08:38:28 -6.97 -3.93 -531.312466 2 1 -0.0000 iter: 24 08:39:32 -6.68 -3.91 -531.312463 2 1 -0.0000 iter: 25 08:40:37 -6.29 -4.05 -531.312468 2 1 -0.0000 Converged after 25 iterations. Dipole moment: (-63.980388, -52.238096, -0.366162) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000012) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000001) 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, -0.000001) 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, -0.000003) 53 Ru ( 0.000000, 0.000000, 0.000002) 54 Ru ( 0.000000, 0.000000, -0.000007) 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, -0.000000) 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, -0.000001) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000003) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 Ru ( 0.000000, 0.000000, -0.000000) 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, 0.000006) 74 Ni ( 0.000000, 0.000000, 0.000004) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +385.617972 Potential: -549.578039 External: +0.000000 XC: -391.831669 Entropy (-ST): -0.430864 Local: +24.694699 -------------------------- Free energy: -531.527900 Extrapolated: -531.312468 Dipole-layer corrected work functions: 5.707457, 6.818362 eV Spin contamination: 0.000025 electrons Fermi level: -6.26291 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.33356 0.26808 -6.33356 0.26808 0 344 -6.32845 0.26255 -6.32845 0.26255 0 345 -6.32156 0.25457 -6.32157 0.25457 0 346 -6.25449 0.15267 -6.25449 0.15267 1 343 -6.34257 0.27702 -6.34257 0.27702 1 344 -6.32472 0.25830 -6.32472 0.25830 1 345 -6.25032 0.14580 -6.25033 0.14580 1 346 -6.21823 0.09679 -6.21823 0.09679 No gap Forces in eV/Ang: 0 O -0.00084 0.04488 -0.34969 1 O -0.00559 -0.00593 0.47891 2 O -0.45494 -0.00014 -0.68675 3 O 0.45643 -0.00007 -0.68878 4 O 0.00347 -0.01115 -0.02650 5 O 0.00116 0.07015 0.37300 6 O 0.01283 -0.00069 -0.04698 7 O -0.01597 -0.00102 -0.03740 8 O 0.00964 0.00283 -0.01752 9 O 0.00633 -0.00625 -0.01460 10 O -0.02023 0.00341 0.00283 11 O -0.02024 0.00048 -0.01647 12 O 0.01224 -0.00886 0.00412 13 O -0.05821 0.00133 0.00170 14 O -0.00045 -0.04566 -0.34966 15 O -0.00596 0.00754 0.47902 16 O -0.46387 -0.00529 -0.69341 17 O 0.46806 -0.00212 -0.69400 18 O 0.00368 0.01294 -0.01996 19 O 0.00193 -0.07384 0.37075 20 O -0.01683 -0.00776 -0.04811 21 O 0.01082 -0.01821 -0.05303 22 O 0.01272 -0.02182 -0.00860 23 O 0.00739 -0.00022 -0.00704 24 O 0.01363 0.01014 0.00140 25 O -0.00032 -0.01887 -0.01418 26 O 0.01112 0.00349 0.00377 27 O -0.01615 -0.01109 0.01044 28 O -0.00025 0.01553 -0.00691 29 O 0.00120 -0.00026 -0.34483 30 O 0.00827 0.00009 0.50638 31 O -0.46397 0.00532 -0.69361 32 O 0.46826 0.00215 -0.69414 33 O 0.00106 0.00253 -0.00350 34 O -0.00625 -0.00209 0.59458 35 O -0.01633 0.00764 -0.04907 36 O 0.01026 0.01839 -0.05374 37 O -0.01174 0.00927 0.04340 38 O -0.00206 -0.00029 -0.00222 39 O 0.00715 -0.01348 0.00196 40 O 0.01642 0.02038 -0.01451 41 O 0.00873 0.00757 0.01536 42 O -0.00840 0.02492 0.00864 43 O 0.01430 -0.02702 -0.00142 44 O -0.00349 0.00660 1.35532 45 O -0.00374 -0.00715 1.35616 46 O 0.01308 0.00024 1.35243 47 Ru -0.00142 0.01316 1.70985 48 Ru 0.01448 0.00026 -2.32392 49 Ru 0.01660 -0.05462 0.35912 50 Ru 0.00770 -0.00064 -0.35929 51 Ru 0.01498 0.00478 -0.00526 52 Ru -0.01450 -0.00547 -0.01581 53 Ru -0.07781 -0.00278 -0.03231 54 Ru -0.02431 -0.01508 0.02328 55 Ru -0.00138 -0.01317 1.71006 56 Ru -0.01398 0.02377 -2.29153 57 Ru 0.01695 0.05227 0.35846 58 Ru 0.00525 0.07339 -0.34166 59 Ru 0.01041 0.00937 -0.00127 60 Ru 0.00044 0.00228 -0.00092 61 Ru -0.03652 0.02425 -0.03410 62 Ru -0.00047 0.00006 1.72760 63 Ru -0.01481 -0.02429 -2.29049 64 Ru -0.00863 -0.00200 0.37670 65 Ru 0.00581 -0.07086 -0.34196 66 Ru -0.02126 -0.01025 0.02384 67 Ru 0.00582 -0.00200 -0.00135 68 Ru 0.05721 0.00870 -0.01421 69 O -0.06040 0.01407 -0.04290 70 O -0.00650 -0.00395 -0.01627 71 O -0.00193 0.00559 0.00884 72 O -0.00353 0.02391 -0.00353 73 Ni 0.00701 0.01221 -0.00215 74 Ni 0.00503 -0.01750 -0.00824 75 H -0.03931 -0.00764 -0.04833 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu ONi O O O O Ru ORu O O OOu O O Ru Ru O Ou O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu 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 3.198564 0.001721 20.169993 ( 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 -0.001217 0.035761 23.356961 ( 0.0000, 0.0000, 0.0000) 9 O 3.207109 0.018969 22.708031 ( 0.0000, 0.0000, 0.0000) 10 O 1.244487 1.553327 21.414544 ( 0.0000, 0.0000, 0.0000) 11 O 5.152189 1.553366 21.413583 ( 0.0000, 0.0000, 0.0000) 12 O 0.014319 0.069614 25.800638 ( 0.0000, 0.0000, 0.0000) 13 O 4.422534 1.551048 24.700612 ( 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 3.198124 3.106442 20.169599 ( 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 -0.002371 3.070974 23.356252 ( 0.0000, 0.0000, 0.0000) 23 O 3.206793 3.090011 22.706922 ( 0.0000, 0.0000, 0.0000) 24 O 1.248287 4.650417 21.419900 ( 0.0000, 0.0000, 0.0000) 25 O 5.144543 4.652153 21.419495 ( 0.0000, 0.0000, 0.0000) 26 O 0.017605 3.034859 25.801327 ( 0.0000, 0.0000, 0.0000) 27 O 4.435674 4.658372 24.602533 ( 0.0000, 0.0000, 0.0000) 28 O 1.983708 4.649625 24.560238 ( 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 3.192483 6.217395 20.175602 ( 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 0.001166 6.215806 23.319708 ( 0.0000, 0.0000, 0.0000) 38 O 3.219896 6.217341 22.678131 ( 0.0000, 0.0000, 0.0000) 39 O 1.248593 7.783602 21.419865 ( 0.0000, 0.0000, 0.0000) 40 O 5.144409 7.781730 21.419456 ( 0.0000, 0.0000, 0.0000) 41 O 0.045338 6.209260 25.720876 ( 0.0000, 0.0000, 0.0000) 42 O 4.435100 7.765790 24.602250 ( 0.0000, 0.0000, 0.0000) 43 O 1.982580 7.777095 24.561999 ( 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 -0.001692 -0.004778 21.438996 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197664 1.554249 21.456339 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205381 -0.042123 24.879296 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008171 1.552757 24.718362 ( 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 -0.002003 3.112276 21.438244 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192226 4.650507 21.443539 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206205 3.141250 24.883599 ( 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 -0.003187 6.217092 21.457076 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192558 7.783348 21.443480 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.213101 6.212138 24.692937 ( 0.0000, 0.0000, 0.0000) 69 O 3.109246 6.214953 26.581367 ( 0.0000, 0.0000, 0.0000) 70 O 3.187694 3.146764 26.573371 ( 0.0000, 0.0000, 0.0000) 71 O 3.185684 -0.038148 26.569657 ( 0.0000, 0.0000, 0.0000) 72 O 1.989864 1.552379 24.679157 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010958 7.755624 24.576664 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.011149 4.672159 24.575282 ( 0.0000, 0.0000, 1.1000) 75 H 2.167948 6.225832 26.868197 ( 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 08:43:05 -3.66 +inf -531.338225 3 1 -0.0000 iter: 2 08:44:10 -3.94 -2.92 -531.564796 3 1 -0.0000 iter: 3 08:45:14 -4.10 -2.38 -531.316256 3 1 -0.0000 iter: 4 08:46:18 -5.07 -3.38 -531.314523 3 1 -0.0000 iter: 5 08:47:23 -5.55 -3.70 -531.314012 2 1 -0.0000 iter: 6 08:48:27 -5.58 -3.76 -531.313902 2 1 -0.0000 iter: 7 08:49:31 -6.08 -3.74 -531.313623 2 1 -0.0000 iter: 8 08:50:36 -6.17 -3.81 -531.313522 2 1 -0.0000 iter: 9 08:51:39 -6.08 -4.00 -531.313498 2 1 -0.0000 iter: 10 08:52:44 -6.32 -4.06 -531.313467 2 1 -0.0000 Converged after 10 iterations. Dipole moment: (-63.863045, -52.172056, -0.364791) |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, -0.000000) 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, -0.000001) 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, -0.000003) 53 Ru ( 0.000000, 0.000000, 0.000002) 54 Ru ( 0.000000, 0.000000, -0.000006) 55 Ru ( 0.000000, 0.000000, -0.000003) 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, 0.000001) 61 Ru ( 0.000000, 0.000000, 0.000001) 62 Ru ( 0.000000, 0.000000, -0.000001) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000000) 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, 0.000001) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000006) 74 Ni ( 0.000000, 0.000000, 0.000004) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +385.967463 Potential: -549.873321 External: +0.000000 XC: -391.884185 Entropy (-ST): -0.430829 Local: +24.691990 -------------------------- Free energy: -531.528882 Extrapolated: -531.313467 Dipole-layer corrected work functions: 5.707898, 6.814642 eV Spin contamination: 0.000023 electrons Fermi level: -6.26127 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.33132 0.26745 -6.33132 0.26745 0 344 -6.32727 0.26306 -6.32727 0.26306 0 345 -6.31991 0.25455 -6.31991 0.25455 0 346 -6.25347 0.15370 -6.25347 0.15370 1 343 -6.34073 0.27683 -6.34073 0.27683 1 344 -6.32276 0.25793 -6.32276 0.25793 1 345 -6.24865 0.14574 -6.24865 0.14574 1 346 -6.21663 0.09685 -6.21663 0.09685 No gap Forces in eV/Ang: 0 O -0.00079 0.04460 -0.35178 1 O -0.00622 -0.00588 0.47232 2 O -0.45301 -0.00013 -0.68778 3 O 0.45428 -0.00009 -0.68976 4 O 0.00545 -0.02969 -0.07683 5 O -0.00167 0.06951 0.37384 6 O 0.01500 -0.00085 -0.04704 7 O -0.01883 -0.00135 -0.03897 8 O 0.00405 0.02258 -0.04105 9 O 0.00980 -0.00582 -0.01231 10 O -0.04003 0.01298 -0.00246 11 O -0.02151 -0.00397 -0.01707 12 O -0.00129 -0.04977 -0.01345 13 O -0.16268 0.00260 0.00245 14 O -0.00044 -0.04551 -0.35185 15 O -0.00643 0.00714 0.47449 16 O -0.46197 -0.00542 -0.69439 17 O 0.46624 -0.00220 -0.69510 18 O 0.00443 0.03981 -0.05721 19 O -0.00101 -0.07272 0.37081 20 O -0.01554 -0.00851 -0.04724 21 O 0.00982 -0.01868 -0.05235 22 O 0.00889 -0.06321 -0.03006 23 O 0.01831 -0.00733 0.01382 24 O 0.01584 0.03984 0.00480 25 O -0.01495 -0.05037 -0.01145 26 O 0.00309 0.03837 -0.01261 27 O 0.00380 -0.06132 0.00921 28 O 0.03412 0.12282 -0.01687 29 O 0.00161 0.00003 -0.34700 30 O 0.00874 0.00024 0.50787 31 O -0.46215 0.00541 -0.69452 32 O 0.46647 0.00224 -0.69514 33 O 0.00028 0.00862 -0.00119 34 O -0.00647 -0.00208 0.59804 35 O -0.01552 0.00807 -0.04744 36 O 0.00964 0.01866 -0.05201 37 O -0.00504 0.02759 0.16302 38 O 0.00293 0.00358 0.00766 39 O 0.00634 -0.05426 0.00158 40 O 0.02255 0.05558 -0.01530 41 O 0.02449 -0.00448 -0.01156 42 O -0.01201 0.12886 0.01934 43 O 0.06724 -0.11898 -0.01798 44 O -0.00346 0.00551 1.35253 45 O -0.00374 -0.00600 1.35319 46 O 0.01308 0.00009 1.34872 47 Ru -0.00143 0.01321 1.70420 48 Ru 0.01525 -0.00007 -2.32692 49 Ru 0.01855 -0.06100 0.38087 50 Ru 0.00726 -0.00053 -0.35851 51 Ru -0.02097 0.01802 -0.00088 52 Ru 0.01777 0.00117 0.01140 53 Ru 0.05850 0.00313 0.02281 54 Ru 0.06076 0.00452 -0.02195 55 Ru -0.00138 -0.01327 1.70449 56 Ru -0.01422 0.02243 -2.29479 57 Ru 0.01856 0.05935 0.37440 58 Ru 0.00471 0.07547 -0.34008 59 Ru -0.01072 -0.03007 -0.00126 60 Ru 0.00174 0.00400 -0.01270 61 Ru 0.02975 -0.04361 0.00376 62 Ru -0.00051 0.00009 1.72275 63 Ru -0.01467 -0.02257 -2.29384 64 Ru -0.00972 0.00027 0.38238 65 Ru 0.00496 -0.07317 -0.33783 66 Ru 0.03512 0.01051 -0.05759 67 Ru -0.00447 -0.01000 -0.01370 68 Ru -0.11290 -0.00719 0.00390 69 O -0.08859 -0.00224 -0.14698 70 O -0.00274 -0.00654 -0.04130 71 O 0.00298 0.00784 -0.02307 72 O -0.05921 0.07492 -0.02124 73 Ni -0.00217 -0.01575 0.00269 74 Ni 0.00247 0.01978 0.01111 75 H -0.08285 -0.01137 -0.05752 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu ONi O O O O Ru ORu O O OOu O O Ru Ru O Ou O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu 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 3.198614 0.001155 20.168551 ( 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 -0.001141 0.036160 23.356111 ( 0.0000, 0.0000, 0.0000) 9 O 3.207172 0.018922 22.707760 ( 0.0000, 0.0000, 0.0000) 10 O 1.243714 1.553574 21.414379 ( 0.0000, 0.0000, 0.0000) 11 O 5.151792 1.553253 21.413378 ( 0.0000, 0.0000, 0.0000) 12 O 0.014295 0.068698 25.800384 ( 0.0000, 0.0000, 0.0000) 13 O 4.419326 1.551084 24.700490 ( 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 3.198145 3.107212 20.168540 ( 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 -0.002279 3.069901 23.355603 ( 0.0000, 0.0000, 0.0000) 23 O 3.207122 3.089827 22.707201 ( 0.0000, 0.0000, 0.0000) 24 O 1.248541 4.651185 21.420143 ( 0.0000, 0.0000, 0.0000) 25 O 5.144286 4.651218 21.419553 ( 0.0000, 0.0000, 0.0000) 26 O 0.017646 3.035600 25.801039 ( 0.0000, 0.0000, 0.0000) 27 O 4.435887 4.657183 24.602540 ( 0.0000, 0.0000, 0.0000) 28 O 1.984464 4.651990 24.559501 ( 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 3.192541 6.217555 20.175640 ( 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 0.000667 6.216386 23.322845 ( 0.0000, 0.0000, 0.0000) 38 O 3.220284 6.217436 22.678252 ( 0.0000, 0.0000, 0.0000) 39 O 1.248723 7.782550 21.419987 ( 0.0000, 0.0000, 0.0000) 40 O 5.144845 7.782778 21.419357 ( 0.0000, 0.0000, 0.0000) 41 O 0.045447 6.209161 25.720684 ( 0.0000, 0.0000, 0.0000) 42 O 4.434922 7.768346 24.602571 ( 0.0000, 0.0000, 0.0000) 43 O 1.983893 7.774898 24.561343 ( 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 -0.002038 -0.004634 21.439025 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197953 1.554311 21.456491 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206529 -0.042010 24.879444 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009133 1.552930 24.717628 ( 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 -0.002217 3.111873 21.438269 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192251 4.650462 21.443384 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206922 3.140535 24.883278 ( 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 -0.002565 6.217288 21.456195 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192500 7.783278 21.443272 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.211595 6.212069 24.692644 ( 0.0000, 0.0000, 0.0000) 69 O 3.107373 6.214953 26.578489 ( 0.0000, 0.0000, 0.0000) 70 O 3.187573 3.146888 26.572447 ( 0.0000, 0.0000, 0.0000) 71 O 3.185575 -0.038118 26.569081 ( 0.0000, 0.0000, 0.0000) 72 O 1.988699 1.553838 24.678760 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010931 7.755400 24.576674 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.011275 4.672498 24.575392 ( 0.0000, 0.0000, 1.1000) 75 H 2.166180 6.225494 26.866914 ( 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 08:55:11 -3.68 +inf -531.337864 3 1 -0.0000 iter: 2 08:56:16 -3.89 -2.97 -531.574883 3 1 -0.0000 iter: 3 08:57:20 -4.14 -2.36 -531.317001 3 1 -0.0000 iter: 4 08:58:25 -4.95 -3.40 -531.315411 3 1 -0.0000 iter: 5 08:59:29 -5.20 -3.63 -531.313871 3 1 -0.0000 iter: 6 09:00:33 -5.48 -3.84 -531.313795 3 1 -0.0000 iter: 7 09:01:41 -5.85 -3.93 -531.314546 2 1 -0.0000 iter: 8 09:02:47 -6.28 -3.59 -531.313674 2 1 -0.0000 iter: 9 09:03:51 -6.39 -4.06 -531.313655 2 1 -0.0000 Converged after 9 iterations. Dipole moment: (-63.897993, -52.118357, -0.364007) |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, 0.000000) 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, -0.000000) 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, -0.000002) 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, -0.000002) 53 Ru ( 0.000000, 0.000000, 0.000002) 54 Ru ( 0.000000, 0.000000, -0.000010) 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, 0.000001) 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, -0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 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, 0.000001) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000006) 74 Ni ( 0.000000, 0.000000, 0.000004) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +386.004871 Potential: -549.879789 External: +0.000000 XC: -391.906191 Entropy (-ST): -0.430503 Local: +24.682705 -------------------------- Free energy: -531.528907 Extrapolated: -531.313655 Dipole-layer corrected work functions: 5.707257, 6.811624 eV Spin contamination: 0.000022 electrons Fermi level: -6.25944 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.32888 0.26680 -6.32888 0.26680 0 344 -6.32568 0.26332 -6.32568 0.26333 0 345 -6.31817 0.25466 -6.31817 0.25466 0 346 -6.25107 0.15274 -6.25106 0.15274 1 343 -6.33873 0.27667 -6.33873 0.27668 1 344 -6.32103 0.25805 -6.32103 0.25805 1 345 -6.24705 0.14613 -6.24706 0.14613 1 346 -6.21528 0.09750 -6.21528 0.09750 No gap Forces in eV/Ang: 0 O -0.00033 0.04180 -0.34767 1 O -0.00587 -0.00615 0.47429 2 O -0.45374 -0.00013 -0.68598 3 O 0.45478 -0.00007 -0.68782 4 O -0.00303 -0.01858 -0.04142 5 O 0.00411 0.07038 0.36593 6 O 0.01352 -0.00038 -0.04772 7 O -0.01816 -0.00078 -0.03729 8 O 0.00470 0.02107 -0.02984 9 O -0.01085 0.00431 -0.02072 10 O -0.00839 0.01713 -0.00333 11 O -0.01993 -0.00075 -0.01805 12 O 0.00580 -0.03890 0.01700 13 O -0.11879 0.00404 0.01719 14 O -0.00002 -0.04260 -0.34802 15 O -0.00592 0.00749 0.47631 16 O -0.46294 -0.00544 -0.69240 17 O 0.46726 -0.00222 -0.69325 18 O -0.00097 0.02376 -0.02843 19 O 0.00307 -0.07239 0.36730 20 O -0.01493 -0.00656 -0.04957 21 O 0.00957 -0.01764 -0.05444 22 O 0.00402 -0.05143 -0.01958 23 O 0.00125 -0.01454 -0.01007 24 O 0.00339 0.02222 0.00324 25 O -0.01279 -0.03455 -0.01236 26 O 0.00063 0.02349 0.01059 27 O 0.00308 -0.05210 0.00815 28 O 0.01214 0.12537 -0.01864 29 O 0.00169 -0.00008 -0.34642 30 O 0.00869 0.00054 0.50642 31 O -0.46315 0.00539 -0.69246 32 O 0.46746 0.00226 -0.69319 33 O 0.00743 0.00194 -0.00193 34 O -0.01167 -0.00368 0.64153 35 O -0.01461 0.00628 -0.05123 36 O 0.00891 0.01773 -0.05568 37 O -0.01811 0.01142 0.11017 38 O 0.01180 0.00452 -0.01453 39 O -0.00201 -0.03494 -0.00069 40 O 0.01463 0.03756 -0.01341 41 O 0.00889 -0.00108 -0.00808 42 O -0.01306 0.10840 0.01381 43 O 0.03431 -0.10537 -0.01919 44 O -0.00383 0.00516 1.35567 45 O -0.00399 -0.00562 1.35627 46 O 0.01358 -0.00009 1.35269 47 Ru -0.00143 0.01302 1.70604 48 Ru 0.01491 -0.00025 -2.32523 49 Ru 0.01675 -0.05788 0.36694 50 Ru 0.00933 -0.00148 -0.35886 51 Ru 0.00791 0.00563 -0.00902 52 Ru -0.02007 -0.00197 -0.01971 53 Ru -0.03612 -0.00010 0.00909 54 Ru 0.02152 -0.00486 0.00829 55 Ru -0.00146 -0.01318 1.70636 56 Ru -0.01414 0.02209 -2.29239 57 Ru 0.01657 0.05684 0.36494 58 Ru 0.00361 0.06875 -0.33626 59 Ru 0.00142 0.00136 -0.00705 60 Ru 0.01060 0.00006 0.00213 61 Ru -0.02864 0.01029 -0.01630 62 Ru -0.00061 0.00021 1.72485 63 Ru -0.01454 -0.02213 -2.29110 64 Ru -0.00760 -0.00070 0.38104 65 Ru 0.00431 -0.06570 -0.33800 66 Ru -0.00634 -0.00637 0.02742 67 Ru 0.00931 -0.00069 -0.00375 68 Ru 0.02778 -0.00070 -0.03883 69 O -0.00274 0.01077 -0.05829 70 O -0.01901 -0.00567 -0.02250 71 O -0.02014 0.00900 -0.03368 72 O -0.07588 0.05007 -0.01032 73 Ni 0.00208 -0.00660 0.00096 74 Ni -0.00259 0.01650 0.00031 75 H -0.06727 -0.01081 -0.05760 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu ONi O O O O Ru ORu O O OOu O O Ru Ru O Ou O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu 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 3.198547 -0.000278 20.165097 ( 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 -0.000712 0.037403 23.354081 ( 0.0000, 0.0000, 0.0000) 9 O 3.206951 0.019039 22.706480 ( 0.0000, 0.0000, 0.0000) 10 O 1.242017 1.554474 21.414066 ( 0.0000, 0.0000, 0.0000) 11 O 5.150507 1.553037 21.412631 ( 0.0000, 0.0000, 0.0000) 12 O 0.014776 0.066464 25.800050 ( 0.0000, 0.0000, 0.0000) 13 O 4.411173 1.551245 24.700270 ( 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 3.198091 3.109098 20.166073 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001914 3.066665 23.354215 ( 0.0000, 0.0000, 0.0000) 23 O 3.207860 3.088943 22.707332 ( 0.0000, 0.0000, 0.0000) 24 O 1.249181 4.653195 21.420868 ( 0.0000, 0.0000, 0.0000) 25 O 5.143482 4.648746 21.419532 ( 0.0000, 0.0000, 0.0000) 26 O 0.017986 3.037184 25.800453 ( 0.0000, 0.0000, 0.0000) 27 O 4.436788 4.653967 24.602646 ( 0.0000, 0.0000, 0.0000) 28 O 1.986177 4.659578 24.557037 ( 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 3.192973 6.217856 20.175899 ( 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 -0.001606 6.217765 23.331174 ( 0.0000, 0.0000, 0.0000) 38 O 3.221754 6.217720 22.677880 ( 0.0000, 0.0000, 0.0000) 39 O 1.248982 7.779703 21.420366 ( 0.0000, 0.0000, 0.0000) 40 O 5.146060 7.785519 21.418961 ( 0.0000, 0.0000, 0.0000) 41 O 0.045464 6.209077 25.720173 ( 0.0000, 0.0000, 0.0000) 42 O 4.434732 7.775485 24.603348 ( 0.0000, 0.0000, 0.0000) 43 O 1.986849 7.768196 24.559273 ( 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 -0.002096 -0.004282 21.438707 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197342 1.554139 21.455821 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205041 -0.042140 24.878509 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.010245 1.552841 24.717490 ( 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 -0.002375 3.111685 21.438080 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192607 4.650304 21.443064 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205958 3.140769 24.881549 ( 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 -0.002225 6.217192 21.456773 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192905 7.783362 21.442775 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.211545 6.212218 24.691472 ( 0.0000, 0.0000, 0.0000) 69 O 3.102602 6.215597 26.571564 ( 0.0000, 0.0000, 0.0000) 70 O 3.186584 3.147638 26.569330 ( 0.0000, 0.0000, 0.0000) 71 O 3.184459 -0.038247 26.567110 ( 0.0000, 0.0000, 0.0000) 72 O 1.984489 1.557681 24.677605 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011251 7.755289 24.576776 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.011664 4.673116 24.575459 ( 0.0000, 0.0000, 1.1000) 75 H 2.160850 6.224280 26.861833 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:06:17 -3.00 +inf -531.391393 2 1 -0.0000 iter: 2 09:07:21 -3.34 -2.66 -532.333687 3 1 -0.0000 iter: 3 09:08:25 -3.56 -2.09 -531.319369 3 1 -0.0000 iter: 4 09:09:29 -4.26 -3.16 -531.315570 3 1 -0.0000 iter: 5 09:10:34 -4.80 -3.23 -531.311027 3 1 -0.0000 iter: 6 09:11:38 -4.95 -3.47 -531.309911 3 1 -0.0000 iter: 7 09:12:42 -5.52 -3.59 -531.309674 2 1 -0.0000 iter: 8 09:13:47 -5.86 -3.62 -531.309894 2 1 -0.0000 iter: 9 09:14:51 -5.83 -3.55 -531.309201 3 1 -0.0000 iter: 10 09:15:55 -5.62 -3.74 -531.308986 2 1 -0.0001 iter: 11 09:16:59 -5.37 -3.75 -531.308886 3 1 -0.0000 iter: 12 09:18:03 -5.39 -3.69 -531.312208 3 1 -0.0000 iter: 13 09:19:08 -5.31 -3.30 -531.308674 3 1 -0.0000 iter: 14 09:20:13 -5.38 -3.91 -531.308683 2 1 -0.0000 iter: 15 09:21:17 -5.77 -4.09 -531.308697 2 1 -0.0000 iter: 16 09:22:21 -6.28 -4.18 -531.308848 2 1 -0.0000 Converged after 16 iterations. Dipole moment: (-63.939063, -51.973440, -0.359530) |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, -0.000004) 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, -0.000004) 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, 0.000000) 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, -0.000001) 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, 0.000003) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, -0.000018) 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, 0.000001) 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, -0.000002) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 Ru ( 0.000000, 0.000000, -0.000004) 69 O ( 0.000000, 0.000000, -0.000001) 70 O ( 0.000000, 0.000000, 0.000000) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000005) 74 Ni ( 0.000000, 0.000000, 0.000004) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +386.616153 Potential: -550.378109 External: +0.000000 XC: -392.014170 Entropy (-ST): -0.430452 Local: +24.682504 -------------------------- Free energy: -531.524074 Extrapolated: -531.308848 Dipole-layer corrected work functions: 5.709675, 6.800458 eV Spin contamination: 0.000032 electrons Fermi level: -6.25507 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.32595 0.26833 -6.32595 0.26833 0 344 -6.32226 0.26438 -6.32226 0.26438 0 345 -6.31347 0.25426 -6.31347 0.25426 0 346 -6.24819 0.15523 -6.24819 0.15523 1 343 -6.33467 0.27697 -6.33467 0.27697 1 344 -6.31538 0.25655 -6.31538 0.25655 1 345 -6.24159 0.14435 -6.24159 0.14435 1 346 -6.21100 0.09764 -6.21100 0.09764 No gap Forces in eV/Ang: 0 O -0.00019 0.04144 -0.35109 1 O -0.00636 -0.00708 0.47754 2 O -0.45457 -0.00011 -0.68849 3 O 0.45520 -0.00004 -0.69018 4 O -0.01573 0.02404 0.07652 5 O 0.00767 0.07112 0.36542 6 O 0.01421 0.00067 -0.05315 7 O -0.01907 0.00032 -0.04219 8 O 0.01182 -0.01972 0.05078 9 O -0.02939 -0.00016 0.00231 10 O 0.08182 -0.00877 -0.01836 11 O 0.00834 0.00139 -0.01793 12 O -0.00176 0.02993 -0.02507 13 O 0.19413 -0.00489 0.00224 14 O 0.00022 -0.04207 -0.35213 15 O -0.00619 0.00885 0.47866 16 O -0.46407 -0.00570 -0.69451 17 O 0.46854 -0.00233 -0.69571 18 O -0.00925 -0.03444 0.05112 19 O 0.00422 -0.06845 0.36717 20 O -0.01366 -0.00318 -0.05723 21 O 0.00835 -0.01386 -0.06065 22 O -0.00232 0.06111 0.03175 23 O -0.01697 0.01406 -0.02369 24 O -0.03527 -0.04206 0.00393 25 O 0.03316 0.05847 0.00453 26 O -0.01727 -0.01397 -0.00887 27 O -0.01458 0.04183 0.00061 28 O -0.03554 -0.13247 -0.00778 29 O 0.00176 0.00015 -0.34988 30 O 0.00872 0.00058 0.50203 31 O -0.46441 0.00560 -0.69454 32 O 0.46872 0.00243 -0.69553 33 O 0.01188 -0.00799 -0.00737 34 O -0.01281 -0.00652 0.60647 35 O -0.01321 0.00255 -0.05913 36 O 0.00754 0.01354 -0.06229 37 O -0.04145 -0.02743 -0.25518 38 O 0.02101 0.00353 -0.02895 39 O -0.01886 0.05167 -0.00312 40 O -0.02644 -0.06419 0.00330 41 O -0.00977 0.01003 0.07601 42 O 0.00745 -0.07599 -0.01177 43 O -0.08305 0.13967 -0.01807 44 O -0.00413 0.00349 1.34486 45 O -0.00423 -0.00377 1.34566 46 O 0.01401 -0.00057 1.34290 47 Ru -0.00141 0.01253 1.70600 48 Ru 0.01603 -0.00108 -2.34398 49 Ru 0.01703 -0.05637 0.32751 50 Ru 0.01012 -0.00164 -0.36467 51 Ru 0.02877 0.00112 -0.02799 52 Ru -0.03250 0.00469 -0.05665 53 Ru -0.06875 0.02727 -0.06447 54 Ru -0.10739 -0.02082 -0.00666 55 Ru -0.00151 -0.01272 1.70683 56 Ru -0.01441 0.02062 -2.31091 57 Ru 0.01649 0.05579 0.33588 58 Ru 0.00287 0.06982 -0.33887 59 Ru 0.00213 0.01141 -0.02001 60 Ru 0.00695 -0.00630 -0.00238 61 Ru -0.05447 0.05356 -0.09196 62 Ru -0.00065 0.00022 1.72653 63 Ru -0.01457 -0.02001 -2.30940 64 Ru -0.00745 -0.00054 0.37657 65 Ru 0.00363 -0.06691 -0.34008 66 Ru -0.03521 -0.01346 0.12469 67 Ru 0.01801 0.00643 -0.02278 68 Ru 0.12243 0.00370 -0.17993 69 O -0.01766 0.02288 0.24110 70 O -0.02771 -0.00913 0.08390 71 O -0.03709 0.01684 0.05734 72 O 0.05985 -0.09135 -0.00600 73 Ni 0.00849 0.04792 0.00124 74 Ni -0.00290 -0.02960 -0.00834 75 H -0.02515 -0.01064 -0.06159 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu ONi O O O O Ru ORu O O OOu O O Ru Ru O Ou O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu 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 3.198337 0.000479 20.166885 ( 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 -0.000700 0.036692 23.355200 ( 0.0000, 0.0000, 0.0000) 9 O 3.206705 0.019221 22.706973 ( 0.0000, 0.0000, 0.0000) 10 O 1.242994 1.554070 21.413869 ( 0.0000, 0.0000, 0.0000) 11 O 5.151046 1.552979 21.413197 ( 0.0000, 0.0000, 0.0000) 12 O 0.014785 0.067787 25.799405 ( 0.0000, 0.0000, 0.0000) 13 O 4.415929 1.551075 24.699655 ( 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 3.197881 3.108125 20.167352 ( 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 -0.002115 3.068524 23.354955 ( 0.0000, 0.0000, 0.0000) 23 O 3.207688 3.089054 22.707431 ( 0.0000, 0.0000, 0.0000) 24 O 1.248704 4.652276 21.421048 ( 0.0000, 0.0000, 0.0000) 25 O 5.144004 4.650080 21.420297 ( 0.0000, 0.0000, 0.0000) 26 O 0.017910 3.036289 25.799932 ( 0.0000, 0.0000, 0.0000) 27 O 4.437121 4.655541 24.602206 ( 0.0000, 0.0000, 0.0000) 28 O 1.985814 4.655925 24.556635 ( 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 3.193074 6.217648 20.176190 ( 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 -0.002146 6.217335 23.326775 ( 0.0000, 0.0000, 0.0000) 38 O 3.222373 6.217687 22.677573 ( 0.0000, 0.0000, 0.0000) 39 O 1.248883 7.780944 21.420475 ( 0.0000, 0.0000, 0.0000) 40 O 5.145490 7.784064 21.419617 ( 0.0000, 0.0000, 0.0000) 41 O 0.044721 6.209173 25.720740 ( 0.0000, 0.0000, 0.0000) 42 O 4.435318 7.772283 24.602778 ( 0.0000, 0.0000, 0.0000) 43 O 1.985346 7.771793 24.559036 ( 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 -0.001880 -0.004315 21.438507 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197204 1.554147 21.455592 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204742 -0.041854 24.877666 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008962 1.552672 24.717391 ( 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 -0.002378 3.111805 21.437954 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192548 4.650372 21.443248 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205828 3.141254 24.880772 ( 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 -0.002555 6.217103 21.457971 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192978 7.783375 21.442880 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.212788 6.212304 24.690568 ( 0.0000, 0.0000, 0.0000) 69 O 3.102480 6.215582 26.573863 ( 0.0000, 0.0000, 0.0000) 70 O 3.186423 3.148163 26.570083 ( 0.0000, 0.0000, 0.0000) 71 O 3.184116 -0.038682 26.567772 ( 0.0000, 0.0000, 0.0000) 72 O 1.986032 1.555716 24.677830 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011248 7.755839 24.576792 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.011668 4.672671 24.575285 ( 0.0000, 0.0000, 1.1000) 75 H 2.161262 6.224239 26.862340 ( 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 09:24:48 -2.85 +inf -536.218368 3 1 -0.0000 iter: 2 09:25:52 -1.70 -1.76 -595.622569 35 1 +0.0000 iter: 3 09:26:56 -1.90 -1.30 -531.725467 34 1 -0.0000 iter: 4 09:28:01 -3.05 -2.28 -531.445701 3 1 -0.0000 iter: 5 09:29:05 -3.48 -2.57 -531.352752 3 1 -0.0000 iter: 6 09:30:10 -3.77 -2.88 -531.324292 3 1 -0.0000 iter: 7 09:31:14 -3.90 -3.24 -531.318305 3 1 -0.0000 iter: 8 09:32:19 -4.56 -3.28 -531.342482 3 1 -0.0000 iter: 9 09:33:23 -4.61 -2.85 -531.314548 3 1 -0.0000 iter: 10 09:34:27 -5.05 -3.49 -531.314087 3 1 -0.0000 iter: 11 09:35:31 -5.41 -3.58 -531.313838 2 1 -0.0000 iter: 12 09:36:35 -5.68 -3.64 -531.314797 2 1 -0.0000 iter: 13 09:37:39 -5.96 -3.48 -531.313727 2 1 -0.0000 iter: 14 09:38:43 -6.12 -3.71 -531.313474 3 1 -0.0000 iter: 15 09:39:47 -5.80 -3.78 -531.313209 3 1 -0.0000 iter: 16 09:40:51 -5.70 -3.89 -531.313025 3 1 -0.0000 iter: 17 09:41:56 -6.40 -3.91 -531.312936 2 1 -0.0000 iter: 18 09:43:01 -6.50 -3.87 -531.312782 2 1 +0.0000 iter: 19 09:44:05 -6.29 -4.05 -531.312519 2 1 -0.0000 Converged after 19 iterations. Dipole moment: (-63.795564, -52.048926, -0.363875) |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, -0.000003) 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, 0.000000) 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, -0.000013) 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, 0.000003) 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, 0.000000) 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, 0.000001) 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, 0.000002) 74 Ni ( 0.000000, 0.000000, 0.000001) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +386.998916 Potential: -550.797802 External: +0.000000 XC: -391.989335 Entropy (-ST): -0.430794 Local: +24.691099 -------------------------- Free energy: -531.527916 Extrapolated: -531.312519 Dipole-layer corrected work functions: 5.706281, 6.810246 eV Spin contamination: 0.000024 electrons Fermi level: -6.25826 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.32804 0.26715 -6.32804 0.26715 0 344 -6.32574 0.26468 -6.32574 0.26468 0 345 -6.31688 0.25452 -6.31688 0.25452 0 346 -6.25039 0.15357 -6.25039 0.15357 1 343 -6.33758 0.27670 -6.33759 0.27670 1 344 -6.31929 0.25739 -6.31929 0.25739 1 345 -6.24546 0.14544 -6.24546 0.14544 1 346 -6.21412 0.09753 -6.21412 0.09753 No gap Forces in eV/Ang: 0 O -0.00022 0.04188 -0.34583 1 O -0.00626 -0.00647 0.47352 2 O -0.45807 -0.00011 -0.68312 3 O 0.45876 -0.00004 -0.68494 4 O -0.00122 0.01202 0.04903 5 O 0.00005 0.06866 0.36529 6 O 0.01184 -0.00016 -0.04727 7 O -0.01617 -0.00056 -0.03906 8 O 0.00132 -0.00648 0.01818 9 O -0.00064 0.00000 0.00474 10 O 0.04186 -0.00327 0.00561 11 O 0.00958 0.00281 -0.00667 12 O -0.00567 0.00890 0.00524 13 O 0.12245 -0.00467 0.00691 14 O 0.00014 -0.04277 -0.34652 15 O -0.00619 0.00797 0.47476 16 O -0.46734 -0.00561 -0.68935 17 O 0.47176 -0.00239 -0.69043 18 O 0.00258 -0.01864 0.03387 19 O -0.00098 -0.06926 0.36539 20 O -0.01855 -0.00632 -0.04879 21 O 0.01306 -0.01550 -0.05327 22 O 0.00399 0.02797 0.01440 23 O 0.00032 0.00111 -0.01564 24 O -0.01760 -0.03057 -0.00975 25 O 0.02032 0.02191 -0.01782 26 O -0.00607 -0.00590 0.00525 27 O -0.02725 0.03912 0.01331 28 O -0.04201 -0.06133 0.01241 29 O 0.00176 0.00018 -0.34373 30 O 0.00892 0.00050 0.49983 31 O -0.46758 0.00554 -0.68941 32 O 0.47193 0.00245 -0.69031 33 O -0.00036 -0.00671 -0.00793 34 O -0.00680 -0.00436 0.60840 35 O -0.01843 0.00591 -0.04946 36 O 0.01256 0.01544 -0.05352 37 O 0.00239 -0.01867 -0.12466 38 O -0.01685 0.00076 -0.01348 39 O -0.01570 0.03704 -0.01057 40 O -0.00978 -0.02484 -0.01253 41 O 0.02940 0.00912 0.02036 42 O -0.01320 -0.06682 0.00426 43 O -0.05640 0.06299 0.00521 44 O -0.00390 0.00431 1.35813 45 O -0.00412 -0.00471 1.35891 46 O 0.01385 -0.00029 1.35562 47 Ru -0.00147 0.01291 1.70747 48 Ru 0.01614 -0.00079 -2.32902 49 Ru 0.01860 -0.06100 0.35935 50 Ru 0.00823 -0.00114 -0.35517 51 Ru -0.00297 0.00137 -0.00160 52 Ru -0.00121 0.00550 -0.00598 53 Ru 0.01563 0.01870 0.01184 54 Ru -0.00656 0.00545 -0.03402 55 Ru -0.00151 -0.01305 1.70808 56 Ru -0.01449 0.02105 -2.29625 57 Ru 0.01799 0.06068 0.36090 58 Ru 0.00340 0.07208 -0.32852 59 Ru -0.00533 -0.01043 -0.00191 60 Ru 0.00504 -0.00534 -0.01336 61 Ru 0.00074 -0.00852 -0.01652 62 Ru -0.00063 0.00015 1.72727 63 Ru -0.01478 -0.02060 -2.29495 64 Ru -0.00911 -0.00041 0.39091 65 Ru 0.00376 -0.06958 -0.32773 66 Ru 0.01427 0.00574 0.00705 67 Ru 0.00516 0.00020 -0.01856 68 Ru -0.01463 0.00615 -0.07146 69 O 0.00118 0.01254 0.13197 70 O -0.01356 -0.02109 0.00937 71 O -0.00929 0.01337 -0.01205 72 O 0.07018 -0.05639 -0.01144 73 Ni 0.00697 0.00547 0.00230 74 Ni 0.00433 0.00416 0.00437 75 H -0.06094 -0.00711 -0.04177 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu ONi O O O O Ru ORu O O OOu O O Ru Ru O Ou O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu 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 3.198559 0.001541 20.170168 ( 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 -0.001131 0.035831 23.356937 ( 0.0000, 0.0000, 0.0000) 9 O 3.207195 0.018926 22.707959 ( 0.0000, 0.0000, 0.0000) 10 O 1.245144 1.553477 21.414671 ( 0.0000, 0.0000, 0.0000) 11 O 5.152112 1.553375 21.413221 ( 0.0000, 0.0000, 0.0000) 12 O 0.014183 0.069213 25.800327 ( 0.0000, 0.0000, 0.0000) 13 O 4.423738 1.550959 24.700860 ( 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 3.198226 3.106590 20.169659 ( 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 -0.002186 3.070892 23.356286 ( 0.0000, 0.0000, 0.0000) 23 O 3.207124 3.089847 22.706608 ( 0.0000, 0.0000, 0.0000) 24 O 1.248009 4.650124 21.419750 ( 0.0000, 0.0000, 0.0000) 25 O 5.144843 4.652064 21.418975 ( 0.0000, 0.0000, 0.0000) 26 O 0.017493 3.035231 25.801110 ( 0.0000, 0.0000, 0.0000) 27 O 4.435071 4.658469 24.603010 ( 0.0000, 0.0000, 0.0000) 28 O 1.983158 4.650059 24.560172 ( 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 3.192554 6.217328 20.175359 ( 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 0.000737 6.215690 23.318694 ( 0.0000, 0.0000, 0.0000) 38 O 3.219723 6.217418 22.677803 ( 0.0000, 0.0000, 0.0000) 39 O 1.248234 7.783834 21.419620 ( 0.0000, 0.0000, 0.0000) 40 O 5.144433 7.781826 21.418985 ( 0.0000, 0.0000, 0.0000) 41 O 0.046333 6.209440 25.721150 ( 0.0000, 0.0000, 0.0000) 42 O 4.434554 7.765896 24.602658 ( 0.0000, 0.0000, 0.0000) 43 O 1.982145 7.776838 24.561766 ( 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 -0.002067 -0.004111 21.438406 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197713 1.554385 21.455813 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206513 -0.041339 24.880206 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009055 1.552848 24.716861 ( 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 -0.002437 3.111204 21.437723 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192450 4.650652 21.443048 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206466 3.140319 24.883104 ( 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 -0.002277 6.217355 21.457039 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192718 7.782973 21.442723 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.211142 6.212075 24.690350 ( 0.0000, 0.0000, 0.0000) 69 O 3.108258 6.215351 26.583001 ( 0.0000, 0.0000, 0.0000) 70 O 3.187171 3.146140 26.572815 ( 0.0000, 0.0000, 0.0000) 71 O 3.185350 -0.037699 26.568509 ( 0.0000, 0.0000, 0.0000) 72 O 1.990766 1.551946 24.678527 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011042 7.755630 24.576869 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.011286 4.672647 24.575630 ( 0.0000, 0.0000, 1.1000) 75 H 2.164138 6.225359 26.865991 ( 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 09:46:30 -2.97 +inf -531.337476 3 1 +0.0000 iter: 2 09:47:35 -3.80 -2.89 -531.392801 3 1 +0.0000 iter: 3 09:48:38 -4.13 -2.63 -531.329217 3 1 -0.0000 iter: 4 09:49:43 -4.69 -3.00 -531.318344 3 1 +0.0000 iter: 5 09:50:47 -5.04 -3.28 -531.316559 3 1 +0.0000 iter: 6 09:51:51 -5.01 -3.42 -531.315272 3 1 -0.0000 iter: 7 09:52:55 -5.27 -3.50 -531.317672 2 1 +0.0000 iter: 8 09:53:59 -5.45 -3.27 -531.314768 2 1 -0.0000 iter: 9 09:55:04 -5.55 -3.64 -531.314364 3 1 -0.0000 iter: 10 09:56:08 -5.66 -3.72 -531.314273 2 1 -0.0000 iter: 11 09:57:13 -5.80 -3.79 -531.314138 2 1 -0.0000 iter: 12 09:58:17 -5.81 -3.81 -531.314193 2 1 -0.0000 iter: 13 09:59:21 -6.12 -3.70 -531.314062 2 1 -0.0000 iter: 14 10:00:25 -5.94 -3.87 -531.313928 2 1 -0.0000 iter: 15 10:01:29 -5.59 -3.86 -531.313868 2 1 -0.0000 iter: 16 10:02:33 -5.67 -3.94 -531.313797 2 1 -0.0000 iter: 17 10:03:38 -5.98 -3.91 -531.314480 2 1 -0.0000 iter: 18 10:04:42 -6.10 -3.66 -531.313736 2 1 -0.0000 iter: 19 10:05:46 -6.37 -4.11 -531.313711 2 1 -0.0000 Converged after 19 iterations. Dipole moment: (-63.931066, -52.268438, -0.367766) |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, 0.000000) 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, -0.000000) 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, -0.000003) 53 Ru ( 0.000000, 0.000000, -0.000001) 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, 0.000001) 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, 0.000001) 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, 0.000000) 73 Ni ( 0.000000, 0.000000, -0.000001) 74 Ni ( 0.000000, 0.000000, -0.000001) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +386.232677 Potential: -550.161479 External: +0.000000 XC: -391.868522 Entropy (-ST): -0.430843 Local: +24.699034 -------------------------- Free energy: -531.529133 Extrapolated: -531.313711 Dipole-layer corrected work functions: 5.706194, 6.821965 eV Spin contamination: 0.000013 electrons Fermi level: -6.26408 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.33341 0.26668 -6.33341 0.26668 0 344 -6.33009 0.26307 -6.33009 0.26307 0 345 -6.32268 0.25451 -6.32268 0.25451 0 346 -6.25513 0.15178 -6.25512 0.15178 1 343 -6.34388 0.27716 -6.34388 0.27716 1 344 -6.32603 0.25846 -6.32603 0.25846 1 345 -6.25155 0.14589 -6.25155 0.14589 1 346 -6.21949 0.09691 -6.21949 0.09691 No gap Forces in eV/Ang: 0 O -0.00039 0.04293 -0.34825 1 O -0.00577 -0.00561 0.47518 2 O -0.45369 -0.00013 -0.68519 3 O 0.45461 -0.00008 -0.68722 4 O 0.00905 -0.00792 -0.03600 5 O -0.00381 0.07285 0.36631 6 O 0.01376 -0.00130 -0.04234 7 O -0.01752 -0.00142 -0.03416 8 O -0.00339 0.00442 -0.03493 9 O 0.02325 -0.00267 -0.00455 10 O -0.02850 0.00377 0.00952 11 O -0.01561 -0.00308 -0.00173 12 O 0.00362 -0.01286 0.00619 13 O -0.06435 -0.00022 -0.00164 14 O -0.00008 -0.04360 -0.34805 15 O -0.00602 0.00683 0.47688 16 O -0.46260 -0.00535 -0.69173 17 O 0.46689 -0.00223 -0.69246 18 O 0.00820 0.01228 -0.02998 19 O -0.00160 -0.07764 0.36341 20 O -0.01691 -0.00955 -0.04487 21 O 0.01092 -0.01899 -0.04941 22 O 0.00828 -0.02380 -0.02321 23 O 0.01695 -0.00743 0.01026 24 O 0.01790 0.00898 -0.00883 25 O -0.00802 -0.02885 -0.01784 26 O 0.01314 0.00187 -0.00153 27 O -0.01401 -0.01696 0.00865 28 O 0.00603 0.03718 0.01496 29 O 0.00140 -0.00019 -0.34405 30 O 0.00835 0.00037 0.50626 31 O -0.46273 0.00535 -0.69194 32 O 0.46704 0.00229 -0.69255 33 O -0.00792 -0.00041 -0.00718 34 O 0.00015 -0.00023 0.60515 35 O -0.01677 0.00951 -0.04427 36 O 0.01069 0.01900 -0.04867 37 O 0.01144 0.01644 0.10890 38 O -0.02829 -0.00159 -0.01868 39 O 0.01328 -0.01480 -0.00642 40 O 0.01446 0.03074 -0.01532 41 O 0.02912 0.00288 -0.01746 42 O -0.01387 0.03446 0.01222 43 O 0.03211 -0.04078 0.01282 44 O -0.00322 0.00593 1.35531 45 O -0.00354 -0.00644 1.35606 46 O 0.01254 0.00009 1.35219 47 Ru -0.00145 0.01312 1.70451 48 Ru 0.01480 -0.00021 -2.32280 49 Ru 0.01826 -0.06237 0.38618 50 Ru 0.00739 -0.00065 -0.35740 51 Ru -0.01313 -0.00431 0.01657 52 Ru 0.01555 -0.01257 0.02983 53 Ru 0.03967 -0.03978 -0.08313 54 Ru 0.07306 0.00533 0.00161 55 Ru -0.00141 -0.01317 1.70472 56 Ru -0.01387 0.02282 -2.29079 57 Ru 0.01796 0.06152 0.37801 58 Ru 0.00507 0.07371 -0.33791 59 Ru 0.00263 0.00866 0.01525 60 Ru 0.00590 0.00393 -0.00617 61 Ru 0.02567 0.00089 -0.01851 62 Ru -0.00057 0.00005 1.72303 63 Ru -0.01434 -0.02283 -2.28939 64 Ru -0.00958 -0.00067 0.37962 65 Ru 0.00512 -0.07162 -0.33617 66 Ru 0.01838 0.00094 -0.06191 67 Ru -0.00337 -0.00011 0.00513 68 Ru -0.09078 -0.00299 0.10895 69 O -0.13088 0.00120 -0.14005 70 O -0.00397 -0.00800 -0.03392 71 O 0.00875 -0.00237 0.05083 72 O -0.01864 0.03391 -0.00615 73 Ni -0.00541 -0.01512 -0.00520 74 Ni -0.00477 0.01125 0.00137 75 H 0.00113 -0.00737 -0.05071 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu ONi O O O O Ru ORu O O OOu O O Ru Ru O Ou O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu 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 3.198478 0.001117 20.168846 ( 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 -0.000944 0.036159 23.355977 ( 0.0000, 0.0000, 0.0000) 9 O 3.207055 0.019088 22.707507 ( 0.0000, 0.0000, 0.0000) 10 O 1.244313 1.553749 21.414356 ( 0.0000, 0.0000, 0.0000) 11 O 5.151579 1.553174 21.413204 ( 0.0000, 0.0000, 0.0000) 12 O 0.014455 0.068570 25.800070 ( 0.0000, 0.0000, 0.0000) 13 O 4.420676 1.550957 24.700301 ( 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 3.198112 3.107207 20.168703 ( 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 -0.002096 3.069971 23.355570 ( 0.0000, 0.0000, 0.0000) 23 O 3.207478 3.089402 22.706935 ( 0.0000, 0.0000, 0.0000) 24 O 1.248288 4.650891 21.420267 ( 0.0000, 0.0000, 0.0000) 25 O 5.144592 4.651143 21.419437 ( 0.0000, 0.0000, 0.0000) 26 O 0.017731 3.035648 25.800629 ( 0.0000, 0.0000, 0.0000) 27 O 4.435714 4.657338 24.602735 ( 0.0000, 0.0000, 0.0000) 28 O 1.984097 4.652452 24.558559 ( 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 3.192762 6.217400 20.175646 ( 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 -0.000671 6.216424 23.322147 ( 0.0000, 0.0000, 0.0000) 38 O 3.220762 6.217546 22.677393 ( 0.0000, 0.0000, 0.0000) 39 O 1.248514 7.782738 21.419916 ( 0.0000, 0.0000, 0.0000) 40 O 5.144952 7.782856 21.419153 ( 0.0000, 0.0000, 0.0000) 41 O 0.045858 6.209418 25.721026 ( 0.0000, 0.0000, 0.0000) 42 O 4.434680 7.768493 24.602813 ( 0.0000, 0.0000, 0.0000) 43 O 1.983368 7.774871 24.560506 ( 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 -0.002022 -0.004357 21.438588 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197518 1.554234 21.455825 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206048 -0.041723 24.878368 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009415 1.552875 24.716736 ( 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 -0.002403 3.111616 21.437960 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192597 4.650462 21.443069 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206421 3.140816 24.881565 ( 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 -0.002270 6.217257 21.457225 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192882 7.783218 21.442743 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.211654 6.212236 24.690510 ( 0.0000, 0.0000, 0.0000) 69 O 3.104733 6.215595 26.578743 ( 0.0000, 0.0000, 0.0000) 70 O 3.186626 3.146936 26.571338 ( 0.0000, 0.0000, 0.0000) 71 O 3.184665 -0.038114 26.568403 ( 0.0000, 0.0000, 0.0000) 72 O 1.989025 1.553435 24.678107 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011141 7.755698 24.576773 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.011469 4.672744 24.575431 ( 0.0000, 0.0000, 1.1000) 75 H 2.162191 6.224684 26.863566 ( 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 10:08:12 -3.58 +inf -531.429996 3 1 +0.0000 iter: 2 10:09:17 -3.23 -2.56 -533.142992 3 1 -0.0000 iter: 3 10:10:21 -3.51 -1.98 -531.353419 4 1 -0.0000 iter: 4 10:11:25 -3.83 -2.81 -531.318505 3 1 +0.0000 iter: 5 10:12:29 -4.58 -3.48 -531.316843 3 1 +0.0000 iter: 6 10:13:33 -5.00 -3.58 -531.315333 3 1 +0.0000 iter: 7 10:14:38 -5.29 -3.79 -531.315256 3 1 +0.0000 iter: 8 10:15:42 -6.01 -3.66 -531.314877 2 1 +0.0000 iter: 9 10:16:46 -6.01 -3.80 -531.314808 2 1 +0.0000 iter: 10 10:17:50 -6.00 -3.87 -531.314542 2 1 +0.0000 iter: 11 10:18:55 -6.27 -4.08 -531.314512 2 1 -0.0000 Converged after 11 iterations. Dipole moment: (-63.901872, -52.156161, -0.366443) |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, -0.000001) 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, -0.000000) 48 Ru ( 0.000000, 0.000000, 0.000001) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, 0.000002) 52 Ru ( 0.000000, 0.000000, -0.000002) 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, 0.000000) 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, -0.000000) 74 Ni ( 0.000000, 0.000000, -0.000001) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +386.064510 Potential: -549.933825 External: +0.000000 XC: -391.918147 Entropy (-ST): -0.430450 Local: +24.688176 -------------------------- Free energy: -531.529736 Extrapolated: -531.314512 Dipole-layer corrected work functions: 5.708007, 6.819764 eV Spin contamination: 0.000012 electrons Fermi level: -6.26389 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.33302 0.26647 -6.33302 0.26647 0 344 -6.33062 0.26387 -6.33062 0.26387 0 345 -6.32253 0.25456 -6.32253 0.25456 0 346 -6.25501 0.15190 -6.25500 0.15190 1 343 -6.34355 0.27703 -6.34355 0.27703 1 344 -6.32567 0.25827 -6.32567 0.25827 1 345 -6.25147 0.14608 -6.25147 0.14608 1 346 -6.21961 0.09734 -6.21961 0.09734 No gap Forces in eV/Ang: 0 O -0.00042 0.04266 -0.35061 1 O -0.00614 -0.00610 0.47278 2 O -0.45312 -0.00009 -0.68948 3 O 0.45390 -0.00005 -0.69134 4 O -0.00368 -0.01025 -0.04701 5 O 0.00297 0.07135 0.36275 6 O 0.01245 -0.00040 -0.04877 7 O -0.01661 -0.00088 -0.03917 8 O 0.00805 0.00957 -0.04117 9 O -0.00840 0.00114 -0.00548 10 O -0.01232 0.00806 -0.01143 11 O -0.02861 -0.00834 -0.01894 12 O 0.00520 -0.01827 -0.00478 13 O -0.10036 0.00036 0.00254 14 O -0.00006 -0.04348 -0.35102 15 O -0.00619 0.00743 0.47447 16 O -0.46223 -0.00543 -0.69577 17 O 0.46658 -0.00236 -0.69668 18 O -0.00202 0.01867 -0.03556 19 O 0.00094 -0.07266 0.36239 20 O -0.01605 -0.00673 -0.05088 21 O 0.01050 -0.01715 -0.05538 22 O 0.00474 -0.02989 -0.03448 23 O 0.00438 -0.00682 0.01743 24 O 0.00241 0.01019 0.01104 25 O -0.00478 -0.03248 -0.00213 26 O 0.00035 0.00506 -0.00813 27 O 0.00446 -0.03899 -0.00579 28 O 0.02850 0.05732 -0.03783 29 O 0.00155 0.00004 -0.34726 30 O 0.00895 0.00045 0.50517 31 O -0.46244 0.00535 -0.69582 32 O 0.46678 0.00239 -0.69662 33 O 0.00787 -0.00080 -0.00319 34 O -0.01053 -0.00366 0.61057 35 O -0.01606 0.00627 -0.05167 36 O 0.01013 0.01715 -0.05582 37 O -0.02555 0.01769 0.11720 38 O 0.01842 0.00364 -0.02176 39 O 0.00960 -0.02075 0.00326 40 O 0.01818 0.03569 -0.00833 41 O 0.00368 0.00360 0.00497 42 O -0.00605 0.07864 0.00339 43 O 0.04340 -0.03347 -0.03061 44 O -0.00359 0.00493 1.35993 45 O -0.00383 -0.00530 1.36066 46 O 0.01308 -0.00011 1.35689 47 Ru -0.00148 0.01290 1.70030 48 Ru 0.01579 -0.00039 -2.32650 49 Ru 0.01676 -0.05824 0.36756 50 Ru 0.00883 -0.00063 -0.35891 51 Ru 0.00212 0.00396 -0.00598 52 Ru -0.00043 -0.00148 -0.00769 53 Ru 0.00862 0.00330 0.00995 54 Ru 0.02009 -0.00443 0.02057 55 Ru -0.00149 -0.01302 1.70056 56 Ru -0.01436 0.02189 -2.29422 57 Ru 0.01683 0.05723 0.36463 58 Ru 0.00371 0.07436 -0.33985 59 Ru 0.00352 -0.00150 -0.00413 60 Ru 0.00348 0.00104 -0.00643 61 Ru 0.00416 -0.00978 0.01803 62 Ru -0.00051 0.00015 1.71877 63 Ru -0.01471 -0.02179 -2.29263 64 Ru -0.00784 -0.00079 0.37838 65 Ru 0.00432 -0.07205 -0.33977 66 Ru 0.00044 -0.00292 -0.01468 67 Ru -0.00145 -0.00158 -0.00867 68 Ru -0.02146 -0.00366 0.03883 69 O -0.08321 0.00626 -0.15660 70 O -0.01856 -0.01346 -0.03788 71 O -0.01771 0.01349 0.01343 72 O -0.09146 0.03751 -0.01931 73 Ni -0.00628 -0.00245 -0.00311 74 Ni -0.00896 0.00573 -0.00275 75 H -0.06225 -0.01210 -0.06286 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu ONi O O O O Ru ORu O O OOu O O Ru Ru O Ou O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu 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 3.198959 -0.000343 20.164669 ( 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 -0.000823 0.037282 23.352552 ( 0.0000, 0.0000, 0.0000) 9 O 3.207928 0.018793 22.705982 ( 0.0000, 0.0000, 0.0000) 10 O 1.241648 1.554533 21.414493 ( 0.0000, 0.0000, 0.0000) 11 O 5.149843 1.553069 21.412198 ( 0.0000, 0.0000, 0.0000) 12 O 0.014932 0.065933 25.801497 ( 0.0000, 0.0000, 0.0000) 13 O 4.410189 1.551149 24.700541 ( 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 3.198562 3.109127 20.165492 ( 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 -0.001434 3.066471 23.353235 ( 0.0000, 0.0000, 0.0000) 23 O 3.208334 3.088867 22.706956 ( 0.0000, 0.0000, 0.0000) 24 O 1.249775 4.652833 21.420084 ( 0.0000, 0.0000, 0.0000) 25 O 5.143750 4.648023 21.418134 ( 0.0000, 0.0000, 0.0000) 26 O 0.018547 3.037167 25.801333 ( 0.0000, 0.0000, 0.0000) 27 O 4.434705 4.654017 24.603519 ( 0.0000, 0.0000, 0.0000) 28 O 1.984887 4.659124 24.558630 ( 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 3.192458 6.217697 20.175009 ( 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 -0.001068 6.218044 23.332563 ( 0.0000, 0.0000, 0.0000) 38 O 3.219616 6.217627 22.676435 ( 0.0000, 0.0000, 0.0000) 39 O 1.249387 7.780002 21.419762 ( 0.0000, 0.0000, 0.0000) 40 O 5.146597 7.786236 21.417863 ( 0.0000, 0.0000, 0.0000) 41 O 0.047125 6.209511 25.720500 ( 0.0000, 0.0000, 0.0000) 42 O 4.433329 7.775593 24.604186 ( 0.0000, 0.0000, 0.0000) 43 O 1.986612 7.768261 24.560393 ( 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 -0.001925 -0.005874 21.440212 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197478 1.553426 21.456999 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205290 -0.044921 24.870966 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012321 1.553210 24.717248 ( 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 -0.001735 3.114033 21.439557 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193211 4.649927 21.442912 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206629 3.143010 24.878054 ( 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 -0.002623 6.216812 21.455114 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193170 7.784062 21.443073 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.211493 6.212480 24.695279 ( 0.0000, 0.0000, 0.0000) 69 O 3.096931 6.216222 26.568996 ( 0.0000, 0.0000, 0.0000) 70 O 3.186085 3.146893 26.569066 ( 0.0000, 0.0000, 0.0000) 71 O 3.184588 -0.038015 26.571451 ( 0.0000, 0.0000, 0.0000) 72 O 1.986257 1.557961 24.677536 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011205 7.755161 24.576106 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.011405 4.672929 24.574927 ( 0.0000, 0.0000, 1.1000) 75 H 2.161603 6.223845 26.858399 ( 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 10:21:21 -2.59 +inf -531.496394 3 1 -0.0000 iter: 2 10:22:25 -2.93 -2.46 -533.598378 3 1 -0.0000 iter: 3 10:23:29 -3.26 -1.94 -531.366974 4 1 -0.0000 iter: 4 10:24:34 -3.48 -2.70 -531.339109 3 1 +0.0000 iter: 5 10:25:38 -4.52 -2.84 -531.317153 2 1 +0.0000 iter: 6 10:26:43 -4.37 -3.09 -531.306231 3 1 +0.0000 iter: 7 10:27:47 -4.80 -3.36 -531.305321 3 1 +0.0000 iter: 8 10:28:51 -4.77 -3.43 -531.304610 3 1 +0.0000 iter: 9 10:29:56 -5.06 -3.41 -531.304803 3 1 -0.0000 iter: 10 10:31:01 -5.45 -3.35 -531.303609 2 1 -0.0000 iter: 11 10:32:05 -5.70 -3.58 -531.303180 2 1 -0.0000 iter: 12 10:33:09 -5.62 -3.60 -531.302852 2 1 -0.0000 iter: 13 10:34:14 -5.52 -3.69 -531.302566 2 1 -0.0000 iter: 14 10:35:18 -5.38 -3.73 -531.303265 2 1 -0.0000 iter: 15 10:36:22 -5.57 -3.54 -531.302359 2 1 -0.0000 iter: 16 10:37:26 -5.36 -3.80 -531.302266 3 1 -0.0000 iter: 17 10:38:31 -5.28 -3.97 -531.302324 2 1 -0.0000 iter: 18 10:39:35 -5.60 -4.01 -531.302363 2 1 -0.0000 iter: 19 10:40:39 -5.90 -3.98 -531.302665 2 1 -0.0000 iter: 20 10:41:44 -6.34 -3.70 -531.302396 2 1 -0.0000 iter: 21 10:42:48 -6.74 -4.08 -531.302374 2 1 -0.0000 Converged after 21 iterations. Dipole moment: (-64.196822, -51.654604, -0.366777) |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, 0.000000) 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, -0.000001) 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, -0.000000) 53 Ru ( 0.000000, 0.000000, 0.000000) 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, 0.000003) 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, -0.000000) 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 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +386.106764 Potential: -549.931221 External: +0.000000 XC: -391.968581 Entropy (-ST): -0.430342 Local: +24.705836 -------------------------- Free energy: -531.517545 Extrapolated: -531.302374 Dipole-layer corrected work functions: 5.707983, 6.820753 eV Spin contamination: 0.000022 electrons Fermi level: -6.26437 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.33431 0.26734 -6.33431 0.26734 0 344 -6.33185 0.26469 -6.33185 0.26469 0 345 -6.32322 0.25480 -6.32322 0.25481 0 346 -6.25647 0.15353 -6.25647 0.15353 1 343 -6.34385 0.27685 -6.34385 0.27685 1 344 -6.32508 0.25701 -6.32508 0.25701 1 345 -6.25187 0.14594 -6.25187 0.14594 1 346 -6.22073 0.09822 -6.22073 0.09822 No gap Forces in eV/Ang: 0 O -0.00019 0.04216 -0.34966 1 O -0.00684 -0.00742 0.48110 2 O -0.45300 -0.00011 -0.68748 3 O 0.45361 -0.00011 -0.68924 4 O -0.02087 0.03335 0.10207 5 O 0.00992 0.06878 0.37608 6 O 0.01484 0.00036 -0.05687 7 O -0.01908 0.00039 -0.04240 8 O 0.01849 -0.01873 0.12630 9 O -0.03764 -0.00226 0.02831 10 O 0.09261 -0.01119 -0.01579 11 O 0.05327 0.00691 -0.00275 12 O -0.00575 0.06692 -0.09357 13 O 0.30886 -0.00006 -0.01511 14 O 0.00026 -0.04238 -0.35107 15 O -0.00672 0.00976 0.48111 16 O -0.46223 -0.00581 -0.69389 17 O 0.46679 -0.00220 -0.69517 18 O -0.01429 -0.05312 0.08248 19 O 0.00782 -0.06458 0.37689 20 O -0.01351 -0.00204 -0.05801 21 O 0.00770 -0.01490 -0.06232 22 O -0.00439 0.07839 0.08140 23 O -0.01866 0.01869 -0.01535 24 O -0.03821 -0.03261 0.01654 25 O 0.02294 0.10269 0.03207 26 O -0.02707 -0.02383 -0.04171 27 O 0.05801 0.10157 -0.02534 28 O -0.02725 -0.12592 -0.04510 29 O 0.00174 -0.00003 -0.34697 30 O 0.00949 -0.00008 0.50394 31 O -0.46262 0.00573 -0.69387 32 O 0.46701 0.00232 -0.69497 33 O 0.02035 -0.00303 0.01658 34 O -0.01369 -0.00780 0.58639 35 O -0.01309 0.00159 -0.05905 36 O 0.00735 0.01447 -0.06321 37 O -0.05117 -0.04359 -0.35964 38 O 0.04869 0.00211 0.03020 39 O -0.02513 0.05009 0.00803 40 O -0.05469 -0.11055 0.02645 41 O -0.03333 -0.00053 0.06772 42 O 0.07661 -0.16288 -0.04353 43 O -0.11790 0.12750 -0.05969 44 O -0.00430 0.00364 1.35406 45 O -0.00436 -0.00392 1.35464 46 O 0.01497 -0.00051 1.35071 47 Ru -0.00136 0.01279 1.70447 48 Ru 0.01702 -0.00099 -2.33240 49 Ru 0.01729 -0.05510 0.32700 50 Ru 0.00978 -0.00225 -0.35243 51 Ru 0.02822 0.08297 -0.09763 52 Ru -0.04736 0.03497 -0.11556 53 Ru -0.09249 0.15112 0.50309 54 Ru -0.15515 -0.05812 0.04835 55 Ru -0.00150 -0.01284 1.70559 56 Ru -0.01534 0.02158 -2.29714 57 Ru 0.01645 0.05226 0.33662 58 Ru 0.00310 0.06589 -0.33891 59 Ru -0.01116 -0.09543 -0.08007 60 Ru -0.00285 0.01268 -0.01435 61 Ru -0.08709 -0.04581 0.09904 62 Ru -0.00067 0.00012 1.72551 63 Ru -0.01544 -0.02092 -2.29667 64 Ru -0.00780 0.00111 0.37390 65 Ru 0.00384 -0.06258 -0.33855 66 Ru -0.02321 0.00144 0.20453 67 Ru 0.01830 -0.03888 -0.05374 68 Ru 0.11217 -0.00412 -0.36162 69 O 0.32184 0.01203 0.30126 70 O -0.01497 -0.00211 -0.05129 71 O -0.02764 0.00987 -0.44393 72 O 0.03096 -0.11535 -0.01444 73 Ni 0.00281 0.06168 0.02104 74 Ni -0.01281 -0.02564 0.00876 75 H -0.29813 -0.00363 0.03661 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu ONi O O O O Ru ORu O O OOu O O Ru Ru O Ou O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu 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 3.198088 0.000596 20.167085 ( 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 -0.000383 0.036772 23.355058 ( 0.0000, 0.0000, 0.0000) 9 O 3.206126 0.019171 22.707110 ( 0.0000, 0.0000, 0.0000) 10 O 1.244137 1.554161 21.413581 ( 0.0000, 0.0000, 0.0000) 11 O 5.150642 1.552882 21.412309 ( 0.0000, 0.0000, 0.0000) 12 O 0.014692 0.067752 25.799237 ( 0.0000, 0.0000, 0.0000) 13 O 4.416816 1.551024 24.700255 ( 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 3.197808 3.108037 20.167463 ( 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 -0.001985 3.068579 23.354669 ( 0.0000, 0.0000, 0.0000) 23 O 3.207453 3.089186 22.707461 ( 0.0000, 0.0000, 0.0000) 24 O 1.248131 4.651691 21.421132 ( 0.0000, 0.0000, 0.0000) 25 O 5.144377 4.650141 21.419831 ( 0.0000, 0.0000, 0.0000) 26 O 0.017489 3.036194 25.799962 ( 0.0000, 0.0000, 0.0000) 27 O 4.436707 4.655530 24.602274 ( 0.0000, 0.0000, 0.0000) 28 O 1.985599 4.655489 24.556075 ( 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 3.193374 6.217487 20.175830 ( 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 -0.002597 6.217073 23.325543 ( 0.0000, 0.0000, 0.0000) 38 O 3.222560 6.217807 22.676993 ( 0.0000, 0.0000, 0.0000) 39 O 1.248649 7.781476 21.420331 ( 0.0000, 0.0000, 0.0000) 40 O 5.145476 7.783987 21.419144 ( 0.0000, 0.0000, 0.0000) 41 O 0.045261 6.209439 25.721763 ( 0.0000, 0.0000, 0.0000) 42 O 4.435039 7.772441 24.602746 ( 0.0000, 0.0000, 0.0000) 43 O 1.984919 7.772945 24.558371 ( 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 -0.001631 -0.003876 21.437786 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196950 1.554446 21.454568 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204838 -0.040564 24.880870 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008325 1.552411 24.717757 ( 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 -0.002378 3.111198 21.437326 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192659 4.650364 21.442804 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205501 3.140529 24.882239 ( 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 -0.002613 6.217094 21.458606 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193040 7.783165 21.442051 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.212887 6.212202 24.688724 ( 0.0000, 0.0000, 0.0000) 69 O 3.103148 6.215979 26.574557 ( 0.0000, 0.0000, 0.0000) 70 O 3.185778 3.146914 26.569838 ( 0.0000, 0.0000, 0.0000) 71 O 3.183494 -0.037622 26.566748 ( 0.0000, 0.0000, 0.0000) 72 O 1.984799 1.554972 24.677179 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011140 7.756135 24.576861 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.011309 4.672708 24.575366 ( 0.0000, 0.0000, 1.1000) 75 H 2.158227 6.224059 26.860943 ( 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 10:45:14 -2.57 +inf -531.365750 3 1 -0.0000 iter: 2 10:46:24 -3.41 -2.78 -531.421010 3 1 -0.0000 iter: 3 10:47:28 -3.79 -2.57 -531.394961 3 1 -0.0000 iter: 4 10:48:33 -4.02 -2.62 -531.322142 3 1 -0.0000 iter: 5 10:49:37 -4.66 -3.15 -531.316866 3 1 -0.0000 iter: 6 10:50:41 -4.67 -3.35 -531.314164 2 1 -0.0000 iter: 7 10:51:46 -5.25 -3.52 -531.313830 3 1 -0.0000 iter: 8 10:52:50 -5.28 -3.56 -531.314909 2 1 -0.0000 iter: 9 10:53:55 -5.45 -3.37 -531.313396 3 1 -0.0000 iter: 10 10:54:59 -5.77 -3.60 -531.313365 2 1 -0.0000 iter: 11 10:56:03 -5.77 -3.68 -531.313300 2 1 -0.0000 iter: 12 10:57:07 -5.66 -3.69 -531.313421 2 1 +0.0000 iter: 13 10:58:11 -5.75 -3.68 -531.313231 2 1 +0.0000 iter: 14 10:59:16 -5.65 -3.76 -531.313091 2 1 +0.0000 iter: 15 11:00:20 -5.29 -3.96 -531.313018 2 1 +0.0000 iter: 16 11:01:25 -5.40 -4.03 -531.313097 2 1 +0.0000 iter: 17 11:02:29 -5.94 -3.90 -531.312944 2 1 +0.0000 iter: 18 11:03:34 -6.27 -4.03 -531.312905 2 1 +0.0000 Converged after 18 iterations. Dipole moment: (-63.759397, -52.266894, -0.362833) |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, -0.000000) 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, -0.000001) 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, -0.000001) 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, 0.000002) 62 Ru ( 0.000000, 0.000000, 0.000000) 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, -0.000001) 67 Ru ( 0.000000, 0.000000, -0.000000) 68 Ru ( 0.000000, 0.000000, 0.000003) 69 O ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, 0.000001) 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, 0.000003) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +386.464561 Potential: -550.266501 External: +0.000000 XC: -391.975691 Entropy (-ST): -0.430605 Local: +24.680028 -------------------------- Free energy: -531.528208 Extrapolated: -531.312905 Dipole-layer corrected work functions: 5.708141, 6.808947 eV Spin contamination: 0.000009 electrons Fermi level: -6.25854 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.32836 0.26720 -6.32836 0.26720 0 344 -6.32568 0.26432 -6.32568 0.26431 0 345 -6.31681 0.25410 -6.31681 0.25410 0 346 -6.25091 0.15397 -6.25091 0.15397 1 343 -6.33777 0.27662 -6.33777 0.27662 1 344 -6.31962 0.25744 -6.31962 0.25744 1 345 -6.24583 0.14559 -6.24583 0.14559 1 346 -6.21425 0.09732 -6.21425 0.09732 No gap Forces in eV/Ang: 0 O -0.00002 0.04187 -0.34918 1 O -0.00602 -0.00670 0.47513 2 O -0.45342 -0.00007 -0.68767 3 O 0.45401 0.00001 -0.68958 4 O 0.00385 -0.00063 0.01245 5 O 0.00056 0.07111 0.35592 6 O 0.01487 -0.00033 -0.04484 7 O -0.01933 -0.00067 -0.03800 8 O -0.01346 -0.00273 -0.02682 9 O 0.01245 0.00170 -0.00295 10 O 0.00568 0.00068 0.00549 11 O -0.00122 -0.00072 -0.00399 12 O -0.00497 -0.01438 0.04701 13 O 0.02158 -0.00040 0.00168 14 O 0.00025 -0.04286 -0.34983 15 O -0.00598 0.00796 0.47700 16 O -0.46270 -0.00570 -0.69364 17 O 0.46715 -0.00256 -0.69469 18 O 0.00645 0.00253 -0.00047 19 O -0.00148 -0.07223 0.35756 20 O -0.01577 -0.00798 -0.04790 21 O 0.01034 -0.01583 -0.05170 22 O -0.00388 0.00501 -0.00635 23 O 0.00697 -0.00339 -0.01575 24 O 0.00236 -0.01807 -0.01841 25 O 0.00730 -0.00432 -0.02673 26 O 0.00145 0.00052 0.02504 27 O -0.04673 -0.01168 0.01277 28 O -0.02993 -0.03136 0.03501 29 O 0.00203 0.00023 -0.34816 30 O 0.00871 0.00073 0.50329 31 O -0.46286 0.00558 -0.69370 32 O 0.46729 0.00256 -0.69458 33 O -0.00742 -0.00735 -0.01833 34 O -0.00543 -0.00354 0.63152 35 O -0.01571 0.00758 -0.04889 36 O 0.00965 0.01568 -0.05243 37 O 0.00817 -0.00174 0.00099 38 O -0.02712 -0.00028 -0.05445 39 O -0.00656 0.01844 -0.01694 40 O 0.00307 0.00461 -0.01948 41 O 0.03238 0.01395 0.00065 42 O -0.03858 0.01157 0.00851 43 O -0.00527 0.02849 0.02667 44 O -0.00363 0.00448 1.35007 45 O -0.00384 -0.00481 1.35119 46 O 0.01334 -0.00033 1.34836 47 Ru -0.00145 0.01270 1.70495 48 Ru 0.01594 -0.00097 -2.32969 49 Ru 0.01925 -0.06141 0.36003 50 Ru 0.00739 -0.00101 -0.36653 51 Ru -0.01776 -0.02413 0.03336 52 Ru 0.02412 -0.01085 0.04250 53 Ru 0.02024 -0.05201 -0.26702 54 Ru 0.02333 0.03132 -0.05304 55 Ru -0.00148 -0.01288 1.70531 56 Ru -0.01453 0.02105 -2.29692 57 Ru 0.01894 0.06312 0.36038 58 Ru 0.00341 0.07364 -0.33262 59 Ru -0.00802 0.01702 0.02401 60 Ru -0.00050 -0.01175 -0.01032 61 Ru -0.00100 0.03096 -0.12779 62 Ru -0.00054 0.00019 1.72393 63 Ru -0.01480 -0.02044 -2.29499 64 Ru -0.01010 -0.00217 0.38571 65 Ru 0.00381 -0.07138 -0.33289 66 Ru 0.02641 0.00736 -0.06639 67 Ru -0.00202 0.02067 0.00256 68 Ru -0.08097 0.02270 0.06717 69 O -0.19515 0.01063 0.07350 70 O -0.01469 -0.00862 0.08407 71 O -0.00863 -0.00013 0.22575 72 O 0.08322 -0.01436 -0.01587 73 Ni 0.01479 -0.01027 0.00592 74 Ni 0.02210 0.00932 0.01276 75 H 0.05710 -0.00844 -0.08306 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu ONi O O O O Ru ORu O O OOu O O Ru Ru O Ou O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu 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 3.198204 0.000762 20.167687 ( 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 -0.000637 0.036439 23.354779 ( 0.0000, 0.0000, 0.0000) 9 O 3.206582 0.019331 22.707100 ( 0.0000, 0.0000, 0.0000) 10 O 1.244002 1.554078 21.413769 ( 0.0000, 0.0000, 0.0000) 11 O 5.150890 1.552852 21.412869 ( 0.0000, 0.0000, 0.0000) 12 O 0.014749 0.067949 25.799782 ( 0.0000, 0.0000, 0.0000) 13 O 4.418402 1.550916 24.699645 ( 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 3.197908 3.107786 20.167796 ( 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 -0.002023 3.069279 23.354691 ( 0.0000, 0.0000, 0.0000) 23 O 3.207839 3.088878 22.707268 ( 0.0000, 0.0000, 0.0000) 24 O 1.248322 4.651309 21.420939 ( 0.0000, 0.0000, 0.0000) 25 O 5.144580 4.650312 21.419883 ( 0.0000, 0.0000, 0.0000) 26 O 0.017821 3.035924 25.800047 ( 0.0000, 0.0000, 0.0000) 27 O 4.436237 4.656173 24.602304 ( 0.0000, 0.0000, 0.0000) 28 O 1.984931 4.654432 24.556175 ( 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 3.193184 6.217321 20.175808 ( 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 -0.002991 6.217137 23.325044 ( 0.0000, 0.0000, 0.0000) 38 O 3.222309 6.217759 22.676122 ( 0.0000, 0.0000, 0.0000) 39 O 1.248696 7.781945 21.420163 ( 0.0000, 0.0000, 0.0000) 40 O 5.145495 7.783801 21.419209 ( 0.0000, 0.0000, 0.0000) 41 O 0.045437 6.209655 25.721468 ( 0.0000, 0.0000, 0.0000) 42 O 4.434683 7.771284 24.602841 ( 0.0000, 0.0000, 0.0000) 43 O 1.984364 7.773782 24.558510 ( 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 -0.001878 -0.004501 21.438506 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197208 1.554152 21.455403 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205180 -0.041691 24.876472 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009189 1.552915 24.716518 ( 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 -0.002439 3.111838 21.437971 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192809 4.650182 21.442818 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205893 3.141398 24.879395 ( 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 -0.002257 6.217164 21.457857 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193164 7.783508 21.442341 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.212353 6.212654 24.689766 ( 0.0000, 0.0000, 0.0000) 69 O 3.099704 6.216210 26.574619 ( 0.0000, 0.0000, 0.0000) 70 O 3.185422 3.147506 26.569700 ( 0.0000, 0.0000, 0.0000) 71 O 3.183265 -0.038290 26.568438 ( 0.0000, 0.0000, 0.0000) 72 O 1.987098 1.554493 24.677084 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011343 7.756050 24.576790 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.011718 4.672820 24.575297 ( 0.0000, 0.0000, 1.1000) 75 H 2.157725 6.223610 26.859228 ( 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 11:05:59 -3.42 +inf -531.350954 3 1 +0.0000 iter: 2 11:07:03 -3.59 -2.78 -531.994778 3 1 +0.0000 iter: 3 11:08:07 -3.87 -2.15 -531.318964 3 1 +0.0000 iter: 4 11:09:12 -4.39 -3.27 -531.314463 3 1 +0.0000 iter: 5 11:10:16 -5.21 -3.61 -531.314549 3 1 +0.0000 iter: 6 11:11:20 -5.43 -3.73 -531.314032 2 1 +0.0000 iter: 7 11:12:25 -5.91 -3.98 -531.314096 2 1 +0.0000 iter: 8 11:13:29 -6.15 -4.03 -531.314152 2 1 +0.0000 Converged after 8 iterations. Dipole moment: (-63.807607, -52.104492, -0.369214) |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, -0.000000) 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, 0.000000) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, -0.000002) 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, 0.000001) 62 Ru ( 0.000000, 0.000000, 0.000000) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000001) 67 Ru ( 0.000000, 0.000000, -0.000000) 68 Ru ( 0.000000, 0.000000, 0.000004) 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, 0.000003) 74 Ni ( 0.000000, 0.000000, 0.000003) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +386.732879 Potential: -550.556701 External: +0.000000 XC: -391.982210 Entropy (-ST): -0.430420 Local: +24.707089 -------------------------- Free energy: -531.529362 Extrapolated: -531.314152 Dipole-layer corrected work functions: 5.705915, 6.826079 eV Spin contamination: 0.000011 electrons Fermi level: -6.26600 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.33460 0.26590 -6.33460 0.26590 0 344 -6.33362 0.26484 -6.33362 0.26484 0 345 -6.32442 0.25428 -6.32442 0.25428 0 346 -6.25660 0.15104 -6.25659 0.15104 1 343 -6.34541 0.27679 -6.34541 0.27679 1 344 -6.32783 0.25833 -6.32783 0.25833 1 345 -6.25423 0.14715 -6.25423 0.14715 1 346 -6.22204 0.09778 -6.22204 0.09778 No gap Forces in eV/Ang: 0 O -0.00020 0.04114 -0.34670 1 O -0.00576 -0.00676 0.48155 2 O -0.45285 -0.00005 -0.68563 3 O 0.45331 0.00002 -0.68733 4 O -0.00303 0.01454 0.05940 5 O 0.00418 0.07310 0.35421 6 O 0.01321 -0.00018 -0.04419 7 O -0.01779 -0.00039 -0.03210 8 O 0.00070 -0.01666 0.00554 9 O 0.00524 0.00476 0.05780 10 O 0.02783 -0.00723 -0.00055 11 O 0.00785 -0.00053 -0.00085 12 O 0.00192 0.01017 0.01915 13 O 0.18914 -0.00701 -0.00560 14 O 0.00032 -0.04183 -0.34734 15 O -0.00581 0.00844 0.48118 16 O -0.46191 -0.00558 -0.69189 17 O 0.46634 -0.00246 -0.69291 18 O 0.00092 -0.01829 0.03178 19 O 0.00218 -0.07366 0.35874 20 O -0.01499 -0.00512 -0.04880 21 O 0.00935 -0.01547 -0.05277 22 O 0.00194 0.03729 0.01828 23 O 0.00644 -0.00325 0.02222 24 O -0.00553 -0.03995 -0.00326 25 O 0.02107 0.02447 -0.00170 26 O 0.00130 -0.02057 0.00553 27 O -0.05574 0.03134 -0.00675 28 O -0.06567 -0.13474 -0.01798 29 O 0.00127 -0.00018 -0.34307 30 O 0.00893 0.00023 0.50641 31 O -0.46215 0.00547 -0.69188 32 O 0.46657 0.00245 -0.69274 33 O 0.00202 -0.01440 -0.00966 34 O -0.01019 -0.00429 0.61793 35 O -0.01537 0.00487 -0.04833 36 O 0.00942 0.01536 -0.05243 37 O -0.01625 -0.01704 -0.11594 38 O -0.00670 -0.00355 -0.04295 39 O -0.01246 0.04694 -0.00659 40 O -0.00779 -0.02858 -0.00226 41 O 0.00111 0.01624 0.00811 42 O -0.03229 -0.08506 -0.00361 43 O -0.05517 0.12470 -0.00763 44 O -0.00386 0.00480 1.36418 45 O -0.00409 -0.00512 1.36520 46 O 0.01375 -0.00027 1.36163 47 Ru -0.00150 0.01299 1.70409 48 Ru 0.01673 -0.00083 -2.31533 49 Ru 0.01562 -0.05612 0.35382 50 Ru 0.01025 -0.00119 -0.35120 51 Ru 0.02069 0.01856 -0.02316 52 Ru -0.02066 0.00292 -0.02651 53 Ru -0.04145 0.04894 0.06000 54 Ru -0.05235 -0.02096 0.05068 55 Ru -0.00155 -0.01313 1.70445 56 Ru -0.01480 0.02221 -2.28150 57 Ru 0.01533 0.05545 0.35713 58 Ru 0.00344 0.07534 -0.33605 59 Ru 0.00918 -0.01477 -0.01882 60 Ru 0.00359 0.00682 0.00361 61 Ru -0.02216 -0.01242 0.03647 62 Ru -0.00054 0.00018 1.72355 63 Ru -0.01521 -0.02170 -2.27999 64 Ru -0.00774 -0.00131 0.38111 65 Ru 0.00403 -0.07256 -0.33696 66 Ru -0.02802 -0.00671 0.05635 67 Ru 0.00716 -0.00688 -0.00953 68 Ru 0.06263 0.00178 -0.02670 69 O -0.11970 0.00976 0.08010 70 O -0.01669 -0.02872 0.02547 71 O -0.01434 0.01801 0.05848 72 O 0.12847 -0.06929 -0.01877 73 Ni -0.00290 0.01808 0.00064 74 Ni -0.00689 -0.01198 -0.00905 75 H -0.08588 -0.00863 -0.04604 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O O Ru ONi O O O O O Ru Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu 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 3.198003 0.002238 20.172074 ( 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 -0.001248 0.034533 23.354273 ( 0.0000, 0.0000, 0.0000) 9 O 3.207174 0.020662 22.708747 ( 0.0000, 0.0000, 0.0000) 10 O 1.244639 1.553435 21.413635 ( 0.0000, 0.0000, 0.0000) 11 O 5.152128 1.552349 21.415734 ( 0.0000, 0.0000, 0.0000) 12 O 0.015117 0.069876 25.801290 ( 0.0000, 0.0000, 0.0000) 13 O 4.430080 1.550104 24.696207 ( 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 3.197664 3.105960 20.170570 ( 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 -0.002483 3.073906 23.355129 ( 0.0000, 0.0000, 0.0000) 23 O 3.209134 3.087267 22.707949 ( 0.0000, 0.0000, 0.0000) 24 O 1.248111 4.648741 21.421417 ( 0.0000, 0.0000, 0.0000) 25 O 5.146095 4.651978 21.422070 ( 0.0000, 0.0000, 0.0000) 26 O 0.018831 3.033843 25.799439 ( 0.0000, 0.0000, 0.0000) 27 O 4.435151 4.659847 24.600979 ( 0.0000, 0.0000, 0.0000) 28 O 1.982329 4.646275 24.552622 ( 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 3.193160 6.216229 20.176570 ( 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 -0.006927 6.217125 23.319470 ( 0.0000, 0.0000, 0.0000) 38 O 3.224213 6.217705 22.672082 ( 0.0000, 0.0000, 0.0000) 39 O 1.248559 7.785009 21.420168 ( 0.0000, 0.0000, 0.0000) 40 O 5.145246 7.781989 21.420830 ( 0.0000, 0.0000, 0.0000) 41 O 0.043889 6.210702 25.720838 ( 0.0000, 0.0000, 0.0000) 42 O 4.433738 7.764120 24.602315 ( 0.0000, 0.0000, 0.0000) 43 O 1.980916 7.781923 24.556387 ( 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 -0.002129 -0.006673 21.440466 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197511 1.553577 21.457513 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206008 -0.043202 24.863790 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009726 1.554439 24.712339 ( 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 -0.002620 3.113741 21.439765 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193182 4.649295 21.443315 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207679 3.143545 24.870366 ( 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 -0.001587 6.217402 21.457387 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193689 7.784872 21.443279 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.214230 6.214476 24.690958 ( 0.0000, 0.0000, 0.0000) 69 O 3.084895 6.217140 26.574595 ( 0.0000, 0.0000, 0.0000) 70 O 3.183215 3.150422 26.568614 ( 0.0000, 0.0000, 0.0000) 71 O 3.180870 -0.041079 26.574114 ( 0.0000, 0.0000, 0.0000) 72 O 1.996700 1.550357 24.676277 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.012006 7.756482 24.576559 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.013328 4.672912 24.574479 ( 0.0000, 0.0000, 1.1000) 75 H 2.151937 6.221296 26.852320 ( 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 11:15:54 -2.25 +inf -536.677482 3 1 +0.0000 iter: 2 11:16:59 -1.41 -1.69 -626.315344 35 1 +0.0000 iter: 3 11:18:03 -1.76 -1.21 -534.631391 36 1 +0.0000 iter: 4 11:19:07 -2.17 -1.88 -531.642967 4 1 +0.0000 iter: 5 11:20:12 -2.38 -2.39 -531.519234 3 1 +0.0000 iter: 6 11:21:16 -3.48 -2.42 -531.331969 3 1 +0.0000 iter: 7 11:22:21 -4.11 -2.93 -531.320072 3 1 +0.0000 iter: 8 11:23:25 -4.17 -3.05 -531.314430 3 1 +0.0000 iter: 9 11:24:29 -4.55 -3.01 -531.304512 3 1 +0.0000 iter: 10 11:25:34 -4.77 -3.25 -531.304184 2 1 +0.0000 iter: 11 11:26:38 -4.91 -3.21 -531.301142 2 1 +0.0000 iter: 12 11:27:42 -5.31 -3.35 -531.300623 2 1 -0.0000 iter: 13 11:28:47 -5.40 -3.43 -531.300766 2 1 +0.0000 iter: 14 11:29:51 -5.67 -3.39 -531.300255 3 1 +0.0000 iter: 15 11:30:55 -5.75 -3.50 -531.300313 3 1 +0.0000 iter: 16 11:32:00 -5.47 -3.48 -531.299796 3 1 +0.0000 iter: 17 11:33:04 -5.47 -3.66 -531.299598 3 1 +0.0000 iter: 18 11:34:10 -5.43 -3.67 -531.299642 3 1 -0.0000 iter: 19 11:35:14 -5.40 -3.71 -531.299162 2 1 -0.0000 iter: 20 11:36:18 -5.48 -3.89 -531.299169 2 1 -0.0000 iter: 21 11:37:22 -5.62 -3.84 -531.298940 2 1 -0.0000 iter: 22 11:38:26 -6.29 -3.97 -531.298987 2 1 -0.0000 iter: 23 11:39:31 -6.43 -3.95 -531.298896 2 1 +0.0000 iter: 24 11:40:35 -6.73 -4.00 -531.298921 2 1 +0.0000 iter: 25 11:41:39 -6.68 -4.07 -531.298943 2 1 +0.0000 Converged after 25 iterations. Dipole moment: (-63.600910, -51.803876, -0.384584) |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, -0.000000) 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, 0.000000) 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, -0.000001) 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, -0.000000) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000000) 62 Ru ( 0.000000, 0.000000, -0.000000) 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, -0.000001) 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, 0.000001) 74 Ni ( 0.000000, 0.000000, 0.000001) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +384.931518 Potential: -548.935776 External: +0.000000 XC: -391.806213 Entropy (-ST): -0.429921 Local: +24.726490 -------------------------- Free energy: -531.513903 Extrapolated: -531.298943 Dipole-layer corrected work functions: 5.703885, 6.870679 eV Spin contamination: 0.000004 electrons Fermi level: -6.28728 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.35852 0.26869 -6.35852 0.26869 0 344 -6.35519 0.26516 -6.35519 0.26516 0 345 -6.34584 0.25445 -6.34584 0.25445 0 346 -6.27864 0.15229 -6.27863 0.15229 1 343 -6.36778 0.27780 -6.36778 0.27780 1 344 -6.34889 0.25807 -6.34889 0.25807 1 345 -6.27486 0.14607 -6.27486 0.14607 1 346 -6.24283 0.09710 -6.24283 0.09710 No gap Forces in eV/Ang: 0 O -0.00010 0.04394 -0.34350 1 O -0.00596 -0.00742 0.47795 2 O -0.45760 -0.00006 -0.67930 3 O 0.45716 -0.00004 -0.68154 4 O 0.01434 -0.00756 -0.07457 5 O -0.00598 0.06629 0.37752 6 O 0.01210 -0.00154 -0.04304 7 O -0.01529 -0.00205 -0.03512 8 O 0.01092 0.02979 0.05601 9 O 0.02363 -0.04075 -0.01525 10 O -0.03457 0.00813 0.03844 11 O -0.00660 0.01257 -0.02805 12 O 0.00914 0.03362 -0.07915 13 O -0.18703 0.02012 0.03648 14 O 0.00033 -0.04452 -0.34365 15 O -0.00614 0.00851 0.47866 16 O -0.46483 -0.00543 -0.68616 17 O 0.46940 -0.00253 -0.68736 18 O 0.01702 0.00448 -0.03570 19 O -0.00660 -0.07021 0.37833 20 O -0.01815 -0.00990 -0.04326 21 O 0.01173 -0.01877 -0.04870 22 O 0.02442 -0.06364 0.01463 23 O 0.00744 0.02762 -0.01480 24 O 0.03397 0.05087 -0.00946 25 O -0.03851 -0.01930 -0.05057 26 O 0.01445 0.02498 0.00568 27 O 0.02156 0.05513 0.01563 28 O 0.02481 0.14763 -0.02711 29 O 0.00224 -0.00071 -0.33982 30 O 0.00933 -0.00047 0.50783 31 O -0.46512 0.00543 -0.68630 32 O 0.46989 0.00245 -0.68741 33 O -0.00354 0.02062 -0.01070 34 O -0.00339 -0.00404 0.60700 35 O -0.02036 0.00956 -0.03990 36 O 0.01323 0.01886 -0.04514 37 O 0.03903 -0.00252 0.08277 38 O -0.04384 -0.00990 0.13710 39 O 0.03189 -0.05211 0.00144 40 O -0.00624 0.02096 -0.03530 41 O 0.03752 -0.01631 -0.01079 42 O 0.04735 0.01212 0.00111 43 O 0.02543 -0.15902 -0.03702 44 O -0.00380 0.00602 1.35445 45 O -0.00416 -0.00643 1.35476 46 O 0.01530 0.00044 1.34874 47 Ru -0.00158 0.01352 1.72748 48 Ru 0.01839 -0.00014 -2.31582 49 Ru 0.01682 -0.05464 0.39320 50 Ru 0.00795 -0.00167 -0.34960 51 Ru 0.00149 0.09351 -0.07519 52 Ru 0.00424 0.02625 -0.06122 53 Ru 0.07819 0.10921 0.92116 54 Ru 0.14265 -0.09400 0.09657 55 Ru -0.00160 -0.01335 1.72753 56 Ru -0.01575 0.02415 -2.28143 57 Ru 0.01674 0.05203 0.38171 58 Ru 0.00374 0.07111 -0.33567 59 Ru 0.00928 -0.10174 -0.05856 60 Ru -0.00408 0.01283 -0.03218 61 Ru 0.05616 -0.13873 0.42946 62 Ru -0.00035 -0.00017 1.74633 63 Ru -0.01655 -0.02385 -2.28114 64 Ru -0.00885 -0.00001 0.38975 65 Ru 0.00441 -0.06738 -0.33553 66 Ru 0.03549 0.00059 -0.04012 67 Ru -0.02112 -0.05124 -0.04587 68 Ru -0.13723 -0.05775 -0.09515 69 O 0.63485 -0.00860 -0.08725 70 O 0.03127 -0.04939 -0.36561 71 O 0.05231 0.02025 -0.83403 72 O -0.18592 0.07847 -0.00497 73 Ni -0.03459 0.00349 0.00062 74 Ni -0.04511 0.01929 0.01325 75 H -0.55634 0.00187 0.09815 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu ONi O O O O Ru ORu O O OOu O O Ru Ru O Ou O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu 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 3.198162 0.001141 20.168910 ( 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 -0.000806 0.035960 23.354639 ( 0.0000, 0.0000, 0.0000) 9 O 3.206798 0.019576 22.707732 ( 0.0000, 0.0000, 0.0000) 10 O 1.244345 1.553934 21.413840 ( 0.0000, 0.0000, 0.0000) 11 O 5.151128 1.552745 21.413373 ( 0.0000, 0.0000, 0.0000) 12 O 0.014844 0.068470 25.800340 ( 0.0000, 0.0000, 0.0000) 13 O 4.421768 1.550733 24.698988 ( 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 3.197921 3.107326 20.168509 ( 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 -0.002093 3.070437 23.354863 ( 0.0000, 0.0000, 0.0000) 23 O 3.208216 3.088540 22.707379 ( 0.0000, 0.0000, 0.0000) 24 O 1.248296 4.650466 21.420939 ( 0.0000, 0.0000, 0.0000) 25 O 5.145013 4.650743 21.420088 ( 0.0000, 0.0000, 0.0000) 26 O 0.018073 3.035398 25.800139 ( 0.0000, 0.0000, 0.0000) 27 O 4.435376 4.657205 24.602058 ( 0.0000, 0.0000, 0.0000) 28 O 1.983880 4.651992 24.555199 ( 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 3.193188 6.216981 20.175738 ( 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 -0.004065 6.217009 23.323272 ( 0.0000, 0.0000, 0.0000) 38 O 3.222569 6.217716 22.674909 ( 0.0000, 0.0000, 0.0000) 39 O 1.248617 7.782926 21.420038 ( 0.0000, 0.0000, 0.0000) 40 O 5.145397 7.783326 21.419350 ( 0.0000, 0.0000, 0.0000) 41 O 0.045293 6.210069 25.721459 ( 0.0000, 0.0000, 0.0000) 42 O 4.434091 7.769386 24.602758 ( 0.0000, 0.0000, 0.0000) 43 O 1.983342 7.776184 24.557894 ( 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 -0.001886 -0.004796 21.438711 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197279 1.554070 21.455654 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205428 -0.041650 24.874631 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009436 1.553093 24.715577 ( 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 -0.002483 3.111991 21.438158 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192884 4.649928 21.442794 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206317 3.141622 24.877774 ( 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 -0.002003 6.217220 21.457674 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193262 7.783810 21.442336 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.212505 6.213074 24.689674 ( 0.0000, 0.0000, 0.0000) 69 O 3.095980 6.216613 26.575565 ( 0.0000, 0.0000, 0.0000) 70 O 3.184726 3.147769 26.569174 ( 0.0000, 0.0000, 0.0000) 71 O 3.182603 -0.038701 26.569371 ( 0.0000, 0.0000, 0.0000) 72 O 1.989973 1.553240 24.676638 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011485 7.756273 24.576810 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.012110 4.672865 24.575177 ( 0.0000, 0.0000, 1.1000) 75 H 2.154370 6.222905 26.856857 ( 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 11:44:06 -2.52 +inf -532.435448 3 1 +0.0000 iter: 2 11:45:10 -2.15 -2.05 -550.257443 3 1 +0.0000 iter: 3 11:46:14 -2.50 -1.50 -532.088086 4 1 +0.0000 iter: 4 11:47:18 -2.75 -2.19 -531.347964 3 1 +0.0000 iter: 5 11:48:23 -3.36 -2.91 -531.328225 3 1 +0.0000 iter: 6 11:49:27 -4.15 -3.09 -531.320604 3 1 +0.0000 iter: 7 11:50:32 -4.35 -3.26 -531.318550 2 1 +0.0000 iter: 8 11:51:35 -5.05 -3.28 -531.316230 3 1 +0.0000 iter: 9 11:52:40 -5.37 -3.48 -531.315949 3 1 +0.0000 iter: 10 11:53:44 -5.52 -3.51 -531.315716 3 1 +0.0000 iter: 11 11:54:48 -5.95 -3.51 -531.315487 2 1 +0.0000 iter: 12 11:55:53 -5.86 -3.57 -531.315736 3 1 +0.0000 iter: 13 11:56:57 -5.60 -3.50 -531.315299 2 1 +0.0000 iter: 14 11:58:01 -5.60 -3.62 -531.315200 2 1 +0.0000 iter: 15 11:59:05 -5.45 -3.63 -531.315073 2 1 +0.0000 iter: 16 12:00:09 -5.70 -3.77 -531.314739 2 1 +0.0000 iter: 17 12:01:14 -5.63 -3.90 -531.314623 2 1 -0.0000 iter: 18 12:02:18 -5.48 -3.95 -531.314416 2 1 -0.0000 iter: 19 12:03:22 -5.80 -4.03 -531.314456 2 1 -0.0000 iter: 20 12:04:27 -6.29 -3.93 -531.314288 2 1 -0.0000 iter: 21 12:05:31 -6.70 -4.02 -531.314270 2 1 -0.0000 Converged after 21 iterations. Dipole moment: (-63.771730, -52.095807, -0.372355) |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, -0.000000) 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, -0.000000) 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, 0.000000) 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 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +385.944315 Potential: -549.856287 External: +0.000000 XC: -391.888002 Entropy (-ST): -0.430528 Local: +24.700968 -------------------------- Free energy: -531.529534 Extrapolated: -531.314270 Dipole-layer corrected work functions: 5.705666, 6.835360 eV Spin contamination: 0.000006 electrons Fermi level: -6.27051 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.34065 0.26754 -6.34065 0.26754 0 344 -6.33821 0.26492 -6.33821 0.26492 0 345 -6.32888 0.25422 -6.32888 0.25422 0 346 -6.26289 0.15399 -6.26289 0.15399 1 343 -6.35044 0.27727 -6.35044 0.27727 1 344 -6.33159 0.25744 -6.33159 0.25744 1 345 -6.25756 0.14521 -6.25756 0.14521 1 346 -6.22601 0.09704 -6.22601 0.09704 No gap Forces in eV/Ang: 0 O -0.00014 0.04228 -0.34787 1 O -0.00577 -0.00710 0.48022 2 O -0.45555 -0.00007 -0.67932 3 O 0.45573 -0.00000 -0.68116 4 O -0.00113 0.01009 0.00969 5 O 0.00266 0.07125 0.35736 6 O 0.01273 -0.00038 -0.04944 7 O -0.01697 -0.00058 -0.03839 8 O 0.00294 -0.00663 0.01487 9 O 0.00474 -0.00413 0.02303 10 O 0.01575 -0.00512 0.00505 11 O 0.00165 0.00173 -0.00407 12 O 0.00741 0.01710 -0.00146 13 O 0.07734 -0.00140 0.00050 14 O 0.00033 -0.04301 -0.34845 15 O -0.00584 0.00859 0.48032 16 O -0.46397 -0.00549 -0.68536 17 O 0.46849 -0.00247 -0.68650 18 O 0.00134 -0.01504 0.00657 19 O 0.00107 -0.07307 0.35889 20 O -0.01666 -0.00679 -0.05200 21 O 0.01065 -0.01626 -0.05512 22 O 0.00435 0.01681 0.01418 23 O 0.00334 0.00588 0.00922 24 O -0.00246 -0.01490 -0.00329 25 O 0.00898 0.01459 -0.00890 26 O 0.00616 -0.01592 0.00629 27 O -0.01272 0.04004 0.00037 28 O -0.02713 -0.05540 0.01433 29 O 0.00162 -0.00025 -0.34568 30 O 0.00873 0.00023 0.50522 31 O -0.46423 0.00542 -0.68546 32 O 0.46878 0.00245 -0.68647 33 O -0.00021 -0.00269 -0.00139 34 O -0.00718 -0.00392 0.60205 35 O -0.01679 0.00650 -0.05200 36 O 0.01036 0.01609 -0.05544 37 O -0.00407 -0.01070 -0.07459 38 O -0.00428 -0.00312 -0.00744 39 O -0.00171 0.02124 -0.00308 40 O -0.00305 -0.01660 -0.00601 41 O 0.02142 0.01196 0.03489 42 O 0.00472 -0.07019 -0.00882 43 O -0.02862 0.04983 0.01238 44 O -0.00377 0.00521 1.34526 45 O -0.00396 -0.00552 1.34610 46 O 0.01372 -0.00010 1.34267 47 Ru -0.00157 0.01299 1.72078 48 Ru 0.01674 -0.00068 -2.32450 49 Ru 0.01548 -0.05503 0.34337 50 Ru 0.00988 -0.00111 -0.36505 51 Ru 0.01333 0.00642 -0.00341 52 Ru -0.00927 -0.00091 -0.01378 53 Ru -0.04874 0.02083 0.09685 54 Ru -0.03430 -0.01597 0.03305 55 Ru -0.00162 -0.01304 1.72105 56 Ru -0.01480 0.02233 -2.29146 57 Ru 0.01523 0.05491 0.34652 58 Ru 0.00412 0.07245 -0.34163 59 Ru 0.01057 0.00421 -0.00023 60 Ru 0.00567 0.01484 -0.01100 61 Ru -0.02693 0.00673 0.02719 62 Ru -0.00047 0.00006 1.73969 63 Ru -0.01532 -0.02192 -2.28996 64 Ru -0.00812 -0.00282 0.37180 65 Ru 0.00454 -0.06971 -0.34238 66 Ru -0.02525 -0.00764 0.02896 67 Ru 0.00727 -0.01534 -0.01045 68 Ru 0.01205 0.00072 0.01035 69 O 0.02286 -0.00056 0.03535 70 O -0.01504 -0.01196 -0.03455 71 O -0.00993 0.00253 -0.09220 72 O 0.01385 -0.02753 -0.01285 73 Ni -0.00267 0.01741 0.00255 74 Ni -0.00954 -0.01885 -0.00186 75 H -0.13669 -0.00284 -0.01362 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu ONi O O O O Ru ORu O O OOu O O Ru Ru O Ou O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu 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 3.198179 0.001270 20.169038 ( 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 -0.000834 0.035835 23.354735 ( 0.0000, 0.0000, 0.0000) 9 O 3.206939 0.019514 22.707858 ( 0.0000, 0.0000, 0.0000) 10 O 1.244514 1.553864 21.413971 ( 0.0000, 0.0000, 0.0000) 11 O 5.151134 1.552764 21.413380 ( 0.0000, 0.0000, 0.0000) 12 O 0.014946 0.068753 25.800478 ( 0.0000, 0.0000, 0.0000) 13 O 4.422655 1.550718 24.698939 ( 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 3.197973 3.107131 20.168590 ( 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 -0.002050 3.070739 23.355006 ( 0.0000, 0.0000, 0.0000) 23 O 3.208319 3.088603 22.707321 ( 0.0000, 0.0000, 0.0000) 24 O 1.248307 4.650224 21.420839 ( 0.0000, 0.0000, 0.0000) 25 O 5.145149 4.650912 21.419889 ( 0.0000, 0.0000, 0.0000) 26 O 0.018211 3.035170 25.800322 ( 0.0000, 0.0000, 0.0000) 27 O 4.435094 4.657811 24.602114 ( 0.0000, 0.0000, 0.0000) 28 O 1.983499 4.651242 24.555465 ( 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 3.193144 6.216935 20.175657 ( 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 -0.004210 6.216895 23.322349 ( 0.0000, 0.0000, 0.0000) 38 O 3.222448 6.217675 22.674674 ( 0.0000, 0.0000, 0.0000) 39 O 1.248624 7.783261 21.419950 ( 0.0000, 0.0000, 0.0000) 40 O 5.145381 7.783142 21.419218 ( 0.0000, 0.0000, 0.0000) 41 O 0.045664 6.210290 25.721967 ( 0.0000, 0.0000, 0.0000) 42 O 4.434062 7.768428 24.602676 ( 0.0000, 0.0000, 0.0000) 43 O 1.982984 7.776842 24.558123 ( 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 -0.001830 -0.004915 21.438869 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197319 1.554002 21.455694 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204974 -0.041705 24.874507 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009265 1.553078 24.715410 ( 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 -0.002402 3.112198 21.438312 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192939 4.650008 21.442585 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206100 3.141920 24.877284 ( 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 -0.002104 6.217166 21.457614 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193338 7.783749 21.442234 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.212257 6.213224 24.689975 ( 0.0000, 0.0000, 0.0000) 69 O 3.095502 6.216700 26.576363 ( 0.0000, 0.0000, 0.0000) 70 O 3.184453 3.147723 26.568722 ( 0.0000, 0.0000, 0.0000) 71 O 3.182427 -0.038793 26.568682 ( 0.0000, 0.0000, 0.0000) 72 O 1.990410 1.552893 24.676457 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011546 7.756482 24.576866 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.012171 4.672645 24.575203 ( 0.0000, 0.0000, 1.1000) 75 H 2.152575 6.222753 26.856180 ( 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 12:07:57 -4.04 +inf -531.561618 3 1 -0.0000 iter: 2 12:09:01 -2.93 -2.38 -536.360192 3 1 -0.0000 iter: 3 12:10:05 -3.09 -1.70 -531.325468 3 1 -0.0000 iter: 4 12:11:10 -3.93 -3.19 -531.321839 3 1 -0.0000 iter: 5 12:12:14 -4.63 -3.29 -531.317694 2 1 -0.0000 iter: 6 12:13:18 -5.03 -3.59 -531.315570 3 1 -0.0000 iter: 7 12:14:22 -5.55 -3.88 -531.315475 2 1 -0.0000 iter: 8 12:15:26 -5.57 -3.93 -531.315355 2 1 -0.0000 iter: 9 12:16:31 -6.29 -3.80 -531.315100 2 1 -0.0000 iter: 10 12:17:35 -6.38 -4.14 -531.315017 2 1 -0.0000 Converged after 10 iterations. Dipole moment: (-63.790420, -52.085015, -0.369941) |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, 0.000000) 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, 0.000001) 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 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +386.084189 Potential: -549.956767 External: +0.000000 XC: -391.921725 Entropy (-ST): -0.429790 Local: +24.694181 -------------------------- Free energy: -531.529912 Extrapolated: -531.315017 Dipole-layer corrected work functions: 5.709583, 6.831951 eV Spin contamination: 0.000012 electrons Fermi level: -6.27077 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.34015 0.26674 -6.34015 0.26674 0 344 -6.33862 0.26510 -6.33862 0.26510 0 345 -6.32923 0.25433 -6.32923 0.25433 0 346 -6.26186 0.15186 -6.26186 0.15185 1 343 -6.35070 0.27728 -6.35070 0.27728 1 344 -6.33248 0.25819 -6.33248 0.25819 1 345 -6.25874 0.14673 -6.25874 0.14673 1 346 -6.22646 0.09731 -6.22646 0.09731 No gap Forces in eV/Ang: 0 O -0.00041 0.04319 -0.34872 1 O -0.00595 -0.00662 0.47906 2 O -0.45335 -0.00009 -0.69281 3 O 0.45355 -0.00004 -0.69478 4 O 0.00626 0.00683 -0.01216 5 O -0.00209 0.07141 0.37337 6 O 0.01306 -0.00079 -0.04180 7 O -0.01650 -0.00109 -0.03384 8 O 0.00264 -0.00134 0.03738 9 O 0.01733 -0.01593 -0.01811 10 O 0.00308 -0.00241 0.01381 11 O 0.00267 0.00563 -0.01696 12 O 0.00058 0.02420 -0.04465 13 O 0.03883 0.00067 0.01383 14 O -0.00002 -0.04381 -0.34908 15 O -0.00609 0.00799 0.47998 16 O -0.46192 -0.00565 -0.69911 17 O 0.46640 -0.00254 -0.70010 18 O 0.00952 -0.01118 -0.00392 19 O -0.00312 -0.07362 0.37410 20 O -0.01718 -0.00793 -0.04435 21 O 0.01129 -0.01652 -0.04910 22 O 0.01117 0.00425 0.02164 23 O 0.00718 0.01133 -0.01156 24 O 0.01169 -0.00293 -0.01173 25 O -0.00398 0.00941 -0.03304 26 O 0.00524 -0.00349 -0.01619 27 O -0.02627 0.04981 0.01024 28 O -0.01469 -0.00919 -0.00029 29 O 0.00189 -0.00031 -0.34480 30 O 0.00889 0.00005 0.50741 31 O -0.46210 0.00561 -0.69922 32 O 0.46663 0.00255 -0.70007 33 O -0.00423 0.00229 -0.01456 34 O -0.00355 -0.00351 0.61080 35 O -0.01814 0.00761 -0.04290 36 O 0.01178 0.01642 -0.04753 37 O 0.01756 -0.01151 -0.04881 38 O -0.03530 -0.00398 0.04225 39 O 0.01109 0.00833 -0.00787 40 O -0.00954 -0.01059 -0.02453 41 O 0.02785 0.00861 0.00087 42 O 0.00218 -0.06671 0.00207 43 O -0.01580 -0.00238 -0.00577 44 O -0.00384 0.00574 1.35770 45 O -0.00409 -0.00612 1.35843 46 O 0.01388 0.00004 1.35436 47 Ru -0.00143 0.01293 1.69004 48 Ru 0.01690 -0.00052 -2.32756 49 Ru 0.01804 -0.05724 0.37124 50 Ru 0.00722 -0.00102 -0.34948 51 Ru 0.00222 0.03012 -0.03721 52 Ru 0.00073 0.00534 -0.02248 53 Ru 0.02773 0.02810 0.23569 54 Ru 0.02457 -0.02832 0.03346 55 Ru -0.00145 -0.01293 1.69035 56 Ru -0.01492 0.02257 -2.29330 57 Ru 0.01815 0.05620 0.36761 58 Ru 0.00338 0.07382 -0.33079 59 Ru 0.00399 -0.03347 -0.02959 60 Ru -0.00076 -0.00270 -0.01067 61 Ru 0.01645 -0.02939 0.10968 62 Ru -0.00046 -0.00000 1.70861 63 Ru -0.01539 -0.02226 -2.29238 64 Ru -0.00891 -0.00098 0.38558 65 Ru 0.00392 -0.07122 -0.33027 66 Ru 0.01205 0.00049 -0.00295 67 Ru -0.00463 -0.00477 -0.01473 68 Ru -0.01704 -0.01579 -0.04948 69 O 0.15241 -0.00153 0.00992 70 O 0.00379 -0.02936 -0.09452 71 O 0.01587 0.01475 -0.23167 72 O -0.02485 -0.01205 -0.01211 73 Ni -0.01428 0.00428 -0.00185 74 Ni -0.01835 0.00247 0.00267 75 H -0.11321 -0.00481 -0.03082 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu ONi O O O O O Ru Ru O O OOu O O Ru Ru O Ou O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu 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 3.198368 0.002094 20.168640 ( 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 -0.000857 0.035164 23.356112 ( 0.0000, 0.0000, 0.0000) 9 O 3.208166 0.018442 22.707786 ( 0.0000, 0.0000, 0.0000) 10 O 1.246098 1.553433 21.415176 ( 0.0000, 0.0000, 0.0000) 11 O 5.150670 1.553041 21.412149 ( 0.0000, 0.0000, 0.0000) 12 O 0.015757 0.071059 25.800377 ( 0.0000, 0.0000, 0.0000) 13 O 4.428407 1.550731 24.699578 ( 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 3.198610 3.105829 20.168327 ( 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 -0.001404 3.072357 23.356418 ( 0.0000, 0.0000, 0.0000) 23 O 3.209113 3.089633 22.706293 ( 0.0000, 0.0000, 0.0000) 24 O 1.248566 4.648506 21.419733 ( 0.0000, 0.0000, 0.0000) 25 O 5.146005 4.652012 21.416908 ( 0.0000, 0.0000, 0.0000) 26 O 0.019181 3.033635 25.801490 ( 0.0000, 0.0000, 0.0000) 27 O 4.432047 4.662768 24.603084 ( 0.0000, 0.0000, 0.0000) 28 O 1.980671 4.646522 24.558050 ( 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 3.192839 6.216745 20.174339 ( 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 -0.004916 6.215765 23.314910 ( 0.0000, 0.0000, 0.0000) 38 O 3.220666 6.217352 22.673771 ( 0.0000, 0.0000, 0.0000) 39 O 1.248894 7.785692 21.418990 ( 0.0000, 0.0000, 0.0000) 40 O 5.145222 7.781956 21.417049 ( 0.0000, 0.0000, 0.0000) 41 O 0.049784 6.212398 25.726794 ( 0.0000, 0.0000, 0.0000) 42 O 4.433709 7.761124 24.602175 ( 0.0000, 0.0000, 0.0000) 43 O 1.980670 7.780863 24.560068 ( 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 -0.001303 -0.004976 21.438911 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197645 1.553574 21.455021 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201248 -0.041510 24.877456 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007683 1.552336 24.714925 ( 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 -0.001739 3.112911 21.438483 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193287 4.650639 21.440363 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.203837 3.143868 24.875376 ( 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 -0.002684 6.216689 21.457183 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193826 7.783156 21.440749 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.209516 6.214048 24.690937 ( 0.0000, 0.0000, 0.0000) 69 O 3.094857 6.217455 26.583532 ( 0.0000, 0.0000, 0.0000) 70 O 3.182204 3.146039 26.564251 ( 0.0000, 0.0000, 0.0000) 71 O 3.181220 -0.038499 26.559715 ( 0.0000, 0.0000, 0.0000) 72 O 1.991220 1.550534 24.674378 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011776 7.758355 24.577483 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.012214 4.670818 24.575770 ( 0.0000, 0.0000, 1.1000) 75 H 2.136705 6.221527 26.849173 ( 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 12:20:01 -2.69 +inf -532.516232 3 1 +0.0000 iter: 2 12:21:05 -2.15 -2.05 -550.639189 3 1 +0.0000 iter: 3 12:22:10 -2.46 -1.50 -532.036051 4 1 -0.0000 iter: 4 12:23:14 -2.71 -2.20 -531.342589 3 1 -0.0000 iter: 5 12:24:18 -3.40 -2.94 -531.326034 3 1 -0.0000 iter: 6 12:25:23 -3.96 -3.13 -531.315378 3 1 -0.0000 iter: 7 12:26:27 -4.25 -3.39 -531.315610 3 1 -0.0000 iter: 8 12:27:31 -5.12 -3.27 -531.313335 3 1 -0.0000 iter: 9 12:28:35 -5.34 -3.42 -531.312870 3 1 -0.0000 iter: 10 12:29:40 -5.47 -3.53 -531.312320 3 1 -0.0000 iter: 11 12:30:44 -5.72 -3.58 -531.312207 3 1 -0.0000 iter: 12 12:31:48 -5.85 -3.64 -531.312250 3 1 -0.0000 iter: 13 12:32:52 -5.75 -3.56 -531.312098 2 1 -0.0000 iter: 14 12:33:56 -5.58 -3.68 -531.311891 3 1 +0.0000 iter: 15 12:35:01 -5.32 -3.78 -531.311723 2 1 +0.0000 iter: 16 12:36:05 -5.33 -3.90 -531.311625 2 1 +0.0000 iter: 17 12:37:09 -5.42 -3.87 -531.311714 2 1 +0.0000 iter: 18 12:38:14 -5.81 -3.82 -531.311409 2 1 +0.0000 iter: 19 12:39:18 -5.90 -4.09 -531.311356 2 1 +0.0000 iter: 20 12:40:22 -5.91 -4.02 -531.311234 2 1 +0.0000 iter: 21 12:41:26 -6.50 -4.16 -531.311253 2 1 +0.0000 Converged after 21 iterations. Dipole moment: (-64.021132, -52.185668, -0.369571) |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, -0.000001) 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, 0.000001) 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, 0.000001) 60 Ru ( 0.000000, 0.000000, 0.000000) 61 Ru ( 0.000000, 0.000000, 0.000001) 62 Ru ( 0.000000, 0.000000, 0.000001) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000001) 67 Ru ( 0.000000, 0.000000, 0.000000) 68 Ru ( 0.000000, 0.000000, 0.000002) 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 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +386.497635 Potential: -550.333079 External: +0.000000 XC: -391.932165 Entropy (-ST): -0.429629 Local: +24.671171 -------------------------- Free energy: -531.526068 Extrapolated: -531.311253 Dipole-layer corrected work functions: 5.709470, 6.830716 eV Spin contamination: 0.000015 electrons Fermi level: -6.27009 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.34032 0.26763 -6.34032 0.26763 0 344 -6.33741 0.26451 -6.33741 0.26451 0 345 -6.32866 0.25447 -6.32866 0.25447 0 346 -6.26412 0.15672 -6.26411 0.15672 1 343 -6.35079 0.27798 -6.35079 0.27799 1 344 -6.33141 0.25772 -6.33141 0.25772 1 345 -6.25649 0.14413 -6.25649 0.14413 1 346 -6.22464 0.09573 -6.22464 0.09573 No gap Forces in eV/Ang: 0 O -0.00031 0.04508 -0.35112 1 O -0.00570 -0.00703 0.47655 2 O -0.45386 -0.00009 -0.68817 3 O 0.45414 0.00002 -0.69008 4 O 0.00545 -0.01731 -0.01342 5 O -0.00041 0.07641 0.36473 6 O 0.01475 -0.00092 -0.05135 7 O -0.01843 -0.00070 -0.03994 8 O -0.01314 0.00683 -0.02939 9 O 0.01446 -0.00970 -0.00379 10 O -0.04575 0.00963 0.00768 11 O 0.04337 0.00579 0.01690 12 O 0.00393 -0.03808 0.03016 13 O -0.21982 0.00262 -0.00921 14 O 0.00012 -0.04592 -0.35136 15 O -0.00618 0.00800 0.47537 16 O -0.46219 -0.00531 -0.69466 17 O 0.46643 -0.00253 -0.69546 18 O 0.00025 0.01444 -0.00432 19 O 0.00160 -0.07980 0.36591 20 O -0.01760 -0.00933 -0.04922 21 O 0.01084 -0.01911 -0.05225 22 O -0.01008 -0.04012 -0.02799 23 O 0.00570 -0.01204 -0.00181 24 O 0.02711 0.04467 -0.00564 25 O -0.03594 -0.02083 -0.00408 26 O 0.00707 0.00571 -0.00337 27 O 0.04415 -0.01668 -0.00102 28 O -0.02072 0.11712 -0.01785 29 O 0.00189 -0.00013 -0.34709 30 O 0.00863 -0.00003 0.50368 31 O -0.46202 0.00539 -0.69475 32 O 0.46655 0.00246 -0.69552 33 O -0.01011 0.00798 -0.01194 34 O 0.00113 -0.00154 0.60184 35 O -0.01789 0.00858 -0.04782 36 O 0.01083 0.01800 -0.05187 37 O 0.04491 0.01016 0.22181 38 O -0.04116 -0.00920 0.03846 39 O 0.01509 -0.05741 0.00359 40 O 0.00186 0.02086 -0.00668 41 O 0.02242 -0.02705 -0.14691 42 O -0.02944 0.12243 0.01253 43 O -0.02015 -0.07982 -0.02080 44 O -0.00396 0.00585 1.34077 45 O -0.00381 -0.00590 1.34158 46 O 0.01291 0.00023 1.33701 47 Ru -0.00159 0.01351 1.70705 48 Ru 0.01659 -0.00026 -2.33540 49 Ru 0.01693 -0.05756 0.35184 50 Ru 0.00793 -0.00081 -0.36017 51 Ru -0.02104 0.04547 -0.01256 52 Ru 0.01558 0.00626 0.01235 53 Ru 0.18462 0.01727 -0.38080 54 Ru 0.07616 0.02898 -0.00187 55 Ru -0.00155 -0.01349 1.70687 56 Ru -0.01407 0.02279 -2.30196 57 Ru 0.01735 0.05564 0.35020 58 Ru 0.00508 0.07543 -0.34495 59 Ru -0.00507 -0.07385 -0.00723 60 Ru 0.00136 -0.01157 0.00618 61 Ru 0.10519 -0.09834 -0.04959 62 Ru -0.00035 -0.00005 1.72362 63 Ru -0.01464 -0.02291 -2.30184 64 Ru -0.00933 -0.00057 0.35734 65 Ru 0.00528 -0.07338 -0.34307 66 Ru 0.06000 0.02573 -0.10753 67 Ru -0.01308 0.00918 0.00493 68 Ru -0.07403 -0.02948 0.05680 69 O -0.49258 -0.00326 0.03130 70 O 0.01470 -0.01931 0.06481 71 O 0.02266 -0.00195 0.38391 72 O -0.04876 0.05379 -0.01225 73 Ni -0.03070 -0.07789 -0.00073 74 Ni -0.04052 0.07851 0.03268 75 H 0.32027 -0.00530 -0.13369 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu ONi O O O O O Ru Ru O O OOu O O Ru Ru O Ou O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu 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 3.198285 0.001531 20.168775 ( 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 -0.000855 0.035620 23.355307 ( 0.0000, 0.0000, 0.0000) 9 O 3.207543 0.018983 22.707835 ( 0.0000, 0.0000, 0.0000) 10 O 1.245010 1.553748 21.414525 ( 0.0000, 0.0000, 0.0000) 11 O 5.151115 1.552924 21.412824 ( 0.0000, 0.0000, 0.0000) 12 O 0.015312 0.069554 25.800363 ( 0.0000, 0.0000, 0.0000) 13 O 4.424316 1.550744 24.699247 ( 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 3.198264 3.106650 20.168429 ( 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 -0.001767 3.071161 23.355560 ( 0.0000, 0.0000, 0.0000) 23 O 3.208703 3.088992 22.706898 ( 0.0000, 0.0000, 0.0000) 24 O 1.248570 4.649712 21.420335 ( 0.0000, 0.0000, 0.0000) 25 O 5.145333 4.651297 21.418525 ( 0.0000, 0.0000, 0.0000) 26 O 0.018645 3.034587 25.800701 ( 0.0000, 0.0000, 0.0000) 27 O 4.433886 4.659855 24.602549 ( 0.0000, 0.0000, 0.0000) 28 O 1.982118 4.649826 24.556344 ( 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 3.192991 6.216888 20.174995 ( 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 -0.004334 6.216434 23.320069 ( 0.0000, 0.0000, 0.0000) 38 O 3.221428 6.217494 22.674553 ( 0.0000, 0.0000, 0.0000) 39 O 1.248812 7.784008 21.419545 ( 0.0000, 0.0000, 0.0000) 40 O 5.145291 7.782713 21.418193 ( 0.0000, 0.0000, 0.0000) 41 O 0.047523 6.211068 25.723301 ( 0.0000, 0.0000, 0.0000) 42 O 4.433753 7.765851 24.602569 ( 0.0000, 0.0000, 0.0000) 43 O 1.981874 7.778086 24.558712 ( 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 -0.001588 -0.004487 21.438514 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197361 1.553883 21.455176 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204095 -0.041261 24.875447 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008893 1.552643 24.715626 ( 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 -0.002099 3.111963 21.438107 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193130 4.650265 21.441701 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205509 3.142170 24.876718 ( 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 -0.002182 6.217027 21.457373 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193519 7.783456 21.441549 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.211157 6.213342 24.690198 ( 0.0000, 0.0000, 0.0000) 69 O 3.094033 6.217025 26.579229 ( 0.0000, 0.0000, 0.0000) 70 O 3.183561 3.146745 26.566949 ( 0.0000, 0.0000, 0.0000) 71 O 3.182041 -0.038526 26.565652 ( 0.0000, 0.0000, 0.0000) 72 O 1.990430 1.552128 24.675458 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011404 7.756996 24.577103 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.011844 4.672230 24.575549 ( 0.0000, 0.0000, 1.1000) 75 H 2.146347 6.222193 26.852587 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 12:43:52 -2.94 +inf -533.110313 3 1 +0.0000 iter: 2 12:44:56 -2.09 -1.98 -561.380040 3 1 +0.0000 iter: 3 12:46:01 -2.22 -1.39 -531.714237 4 1 -0.0000 iter: 4 12:47:05 -3.40 -2.31 -531.367166 3 1 +0.0000 iter: 5 12:48:09 -4.12 -2.77 -531.339897 3 1 +0.0000 iter: 6 12:49:13 -4.45 -2.96 -531.336293 3 1 +0.0000 iter: 7 12:50:17 -4.13 -2.97 -531.361865 3 1 +0.0000 iter: 8 12:51:21 -4.62 -2.78 -531.319574 3 1 +0.0000 iter: 9 12:52:26 -5.05 -3.49 -531.318013 3 1 +0.0000 iter: 10 12:53:30 -5.13 -3.55 -531.316863 2 1 +0.0000 iter: 11 12:54:35 -5.57 -3.61 -531.316876 2 1 +0.0000 iter: 12 12:55:39 -5.76 -3.62 -531.319378 3 1 +0.0000 iter: 13 12:56:44 -5.71 -3.31 -531.316552 2 1 +0.0000 iter: 14 12:57:48 -5.83 -3.73 -531.316456 2 1 +0.0000 iter: 15 12:58:52 -5.80 -3.81 -531.316228 3 1 -0.0000 iter: 16 12:59:56 -5.74 -3.88 -531.316559 3 1 -0.0000 iter: 17 13:01:01 -6.31 -3.71 -531.316092 2 1 +0.0000 iter: 18 13:02:05 -5.96 -3.94 -531.315875 3 1 +0.0000 iter: 19 13:03:09 -5.97 -4.11 -531.315850 2 1 +0.0000 iter: 20 13:04:14 -5.98 -4.14 -531.315730 2 1 +0.0000 iter: 21 13:05:18 -6.11 -4.29 -531.315799 2 1 +0.0000 Converged after 21 iterations. Dipole moment: (-63.913607, -52.174926, -0.370153) |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, 0.000000) 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, 0.000002) 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, 0.000000) 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, -0.000001) 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, 0.000000) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +386.210997 Potential: -550.104308 External: +0.000000 XC: -391.918256 Entropy (-ST): -0.430359 Local: +24.710946 -------------------------- Free energy: -531.530979 Extrapolated: -531.315799 Dipole-layer corrected work functions: 5.707883, 6.830896 eV Spin contamination: 0.000007 electrons Fermi level: -6.26939 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.33963 0.26765 -6.33963 0.26765 0 344 -6.33711 0.26495 -6.33711 0.26495 0 345 -6.32791 0.25441 -6.32791 0.25441 0 346 -6.26250 0.15520 -6.26250 0.15520 1 343 -6.34970 0.27763 -6.34970 0.27763 1 344 -6.33052 0.25751 -6.33052 0.25751 1 345 -6.25589 0.14430 -6.25589 0.14430 1 346 -6.22448 0.09647 -6.22448 0.09647 No gap Forces in eV/Ang: 0 O -0.00030 0.04322 -0.35062 1 O -0.00594 -0.00702 0.47557 2 O -0.45692 -0.00011 -0.68614 3 O 0.45716 -0.00005 -0.68814 4 O 0.00310 -0.00044 -0.00635 5 O 0.00099 0.07252 0.36446 6 O 0.01394 -0.00071 -0.04911 7 O -0.01747 -0.00094 -0.03956 8 O -0.00177 0.00433 0.01171 9 O 0.00686 -0.00816 -0.01793 10 O -0.00304 -0.00116 0.00658 11 O 0.00508 0.00338 -0.00415 12 O 0.00255 0.00101 -0.00231 13 O -0.01728 0.00109 0.01667 14 O 0.00015 -0.04391 -0.35081 15 O -0.00622 0.00838 0.47574 16 O -0.46535 -0.00543 -0.69245 17 O 0.46981 -0.00243 -0.69349 18 O 0.00410 -0.00141 -0.00196 19 O -0.00022 -0.07460 0.36571 20 O -0.01640 -0.00807 -0.05068 21 O 0.01011 -0.01712 -0.05476 22 O 0.00082 -0.00798 0.00302 23 O 0.00110 0.00437 -0.00428 24 O 0.00433 0.00632 -0.00380 25 O -0.00273 0.00306 -0.01153 26 O 0.00356 0.00259 0.00220 27 O 0.00534 0.01815 0.00763 28 O -0.00573 0.00416 -0.00299 29 O 0.00207 -0.00026 -0.34665 30 O 0.00858 0.00001 0.50219 31 O -0.46539 0.00545 -0.69255 32 O 0.46996 0.00244 -0.69348 33 O -0.00250 0.00248 -0.00734 34 O -0.00442 -0.00338 0.59980 35 O -0.01662 0.00762 -0.05014 36 O 0.00994 0.01682 -0.05434 37 O 0.00673 -0.00390 -0.00900 38 O -0.01387 -0.00200 0.03526 39 O 0.00518 -0.00497 -0.00011 40 O -0.00047 -0.00355 -0.00821 41 O 0.00137 0.00095 0.00128 42 O 0.00442 -0.01618 0.01147 43 O -0.01092 -0.00434 -0.00412 44 O -0.00380 0.00549 1.35103 45 O -0.00396 -0.00567 1.35176 46 O 0.01399 0.00003 1.34748 47 Ru -0.00152 0.01318 1.71138 48 Ru 0.01660 -0.00043 -2.33501 49 Ru 0.01727 -0.05541 0.35735 50 Ru 0.00760 -0.00074 -0.36229 51 Ru 0.00506 0.00320 -0.01473 52 Ru 0.00525 -0.00280 -0.01046 53 Ru 0.00715 0.01113 0.05956 54 Ru 0.00995 -0.01157 0.01105 55 Ru -0.00152 -0.01315 1.71158 56 Ru -0.01469 0.02279 -2.30207 57 Ru 0.01802 0.05435 0.35579 58 Ru 0.00354 0.07406 -0.33932 59 Ru 0.00649 -0.00131 -0.00968 60 Ru -0.00033 -0.00203 -0.00491 61 Ru 0.00391 -0.00918 0.03318 62 Ru -0.00043 0.00000 1.72992 63 Ru -0.01514 -0.02263 -2.30131 64 Ru -0.00844 -0.00179 0.37211 65 Ru 0.00417 -0.07189 -0.34022 66 Ru -0.00240 -0.00229 -0.00088 67 Ru -0.00294 0.00141 -0.00306 68 Ru 0.01918 -0.00729 0.00652 69 O -0.00133 -0.00277 -0.02305 70 O 0.00386 -0.02103 -0.03132 71 O 0.00817 0.01543 -0.05211 72 O -0.03051 0.00362 0.00445 73 Ni -0.01335 -0.00366 -0.00169 74 Ni -0.01630 0.00035 0.00269 75 H 0.02213 -0.00245 -0.04043 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu ONi O O O O O Ru Ru O O OOu O O Ru Ru O Ou O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu 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 3.198334 0.001528 20.168685 ( 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 -0.000874 0.035692 23.355410 ( 0.0000, 0.0000, 0.0000) 9 O 3.207663 0.018837 22.707670 ( 0.0000, 0.0000, 0.0000) 10 O 1.245004 1.553724 21.414644 ( 0.0000, 0.0000, 0.0000) 11 O 5.151162 1.552985 21.412706 ( 0.0000, 0.0000, 0.0000) 12 O 0.015386 0.069536 25.800513 ( 0.0000, 0.0000, 0.0000) 13 O 4.424081 1.550769 24.699507 ( 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 3.198337 3.106611 20.168385 ( 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 -0.001734 3.071021 23.355594 ( 0.0000, 0.0000, 0.0000) 23 O 3.208720 3.089094 22.706844 ( 0.0000, 0.0000, 0.0000) 24 O 1.248629 4.649771 21.420239 ( 0.0000, 0.0000, 0.0000) 25 O 5.145337 4.651340 21.418258 ( 0.0000, 0.0000, 0.0000) 26 O 0.018721 3.034593 25.800886 ( 0.0000, 0.0000, 0.0000) 27 O 4.433868 4.660167 24.602711 ( 0.0000, 0.0000, 0.0000) 28 O 1.981877 4.649725 24.556521 ( 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 3.192936 6.216920 20.174854 ( 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 -0.004198 6.216356 23.319809 ( 0.0000, 0.0000, 0.0000) 38 O 3.221143 6.217455 22.674924 ( 0.0000, 0.0000, 0.0000) 39 O 1.248860 7.783981 21.419513 ( 0.0000, 0.0000, 0.0000) 40 O 5.145320 7.782659 21.418000 ( 0.0000, 0.0000, 0.0000) 41 O 0.047731 6.211138 25.723525 ( 0.0000, 0.0000, 0.0000) 42 O 4.433773 7.765559 24.602724 ( 0.0000, 0.0000, 0.0000) 43 O 1.981616 7.778161 24.558823 ( 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 -0.001458 -0.004513 21.438447 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197411 1.553814 21.455070 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203848 -0.041161 24.875773 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008799 1.552491 24.715873 ( 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 -0.001939 3.112086 21.438099 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193154 4.650279 21.441549 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205352 3.142210 24.876806 ( 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 -0.002350 6.216958 21.457370 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193522 7.783451 21.441462 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.211451 6.213315 24.690592 ( 0.0000, 0.0000, 0.0000) 69 O 3.093629 6.217013 26.579155 ( 0.0000, 0.0000, 0.0000) 70 O 3.183534 3.146377 26.566734 ( 0.0000, 0.0000, 0.0000) 71 O 3.182105 -0.038277 26.565328 ( 0.0000, 0.0000, 0.0000) 72 O 1.990117 1.552145 24.675450 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011257 7.757004 24.577092 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.011606 4.672126 24.575596 ( 0.0000, 0.0000, 1.1000) 75 H 2.146310 6.222165 26.851884 ( 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 13:07:43 -3.41 +inf -533.168518 3 1 +0.0000 iter: 2 13:08:48 -2.14 -1.98 -560.808898 3 1 +0.0000 iter: 3 13:09:52 -2.33 -1.39 -531.487392 4 1 +0.0000 iter: 4 13:10:56 -3.49 -2.51 -531.345294 3 1 +0.0000 iter: 5 13:12:00 -4.06 -2.93 -531.333538 3 1 +0.0000 iter: 6 13:13:04 -4.35 -3.09 -531.327247 3 1 +0.0000 iter: 7 13:14:08 -4.34 -3.12 -531.325667 3 1 +0.0000 iter: 8 13:15:13 -4.88 -3.17 -531.318354 3 1 +0.0000 iter: 9 13:16:17 -5.30 -3.56 -531.317377 3 1 +0.0000 iter: 10 13:17:21 -5.42 -3.71 -531.316671 2 1 +0.0000 iter: 11 13:18:25 -5.57 -3.82 -531.316606 3 1 +0.0000 iter: 12 13:19:30 -6.38 -3.76 -531.316485 2 1 +0.0000 iter: 13 13:20:34 -6.51 -3.93 -531.316348 2 1 +0.0000 iter: 14 13:21:38 -6.26 -4.02 -531.316339 2 1 +0.0000 Converged after 14 iterations. Dipole moment: (-63.923949, -52.195930, -0.371206) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000012) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000001) 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, 0.000001) 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, -0.000000) 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, -0.000003) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, 0.000004) 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, 0.000000) 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, -0.000000) 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 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +386.937080 Potential: -550.759748 External: +0.000000 XC: -391.978470 Entropy (-ST): -0.429570 Local: +24.699583 -------------------------- Free energy: -531.531124 Extrapolated: -531.316339 Dipole-layer corrected work functions: 5.708295, 6.834502 eV Spin contamination: 0.000010 electrons Fermi level: -6.27140 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.34014 0.26605 -6.34014 0.26605 0 344 -6.33918 0.26502 -6.33918 0.26502 0 345 -6.32988 0.25436 -6.32988 0.25436 0 346 -6.26252 0.15191 -6.26252 0.15191 1 343 -6.35125 0.27720 -6.35125 0.27720 1 344 -6.33335 0.25847 -6.33335 0.25847 1 345 -6.25934 0.14666 -6.25934 0.14666 1 346 -6.22698 0.09714 -6.22698 0.09714 No gap Forces in eV/Ang: 0 O -0.00010 0.04307 -0.34514 1 O -0.00612 -0.00664 0.47936 2 O -0.45313 -0.00010 -0.68912 3 O 0.45340 -0.00004 -0.69111 4 O 0.00464 -0.00134 -0.01084 5 O 0.00113 0.07420 0.37159 6 O 0.01268 -0.00071 -0.04620 7 O -0.01641 -0.00084 -0.03567 8 O -0.00508 -0.00399 0.01175 9 O 0.01235 -0.01230 -0.02644 10 O -0.01091 -0.00014 0.00381 11 O 0.01492 0.00456 -0.00790 12 O 0.00150 -0.00075 -0.02874 13 O -0.05343 0.00108 -0.00474 14 O 0.00028 -0.04392 -0.34535 15 O -0.00638 0.00791 0.47940 16 O -0.46157 -0.00552 -0.69523 17 O 0.46600 -0.00246 -0.69611 18 O 0.00503 -0.00036 -0.00469 19 O 0.00076 -0.07634 0.37137 20 O -0.01709 -0.00789 -0.04677 21 O 0.01084 -0.01774 -0.05085 22 O -0.00265 -0.00307 0.00056 23 O 0.00511 0.00419 -0.01485 24 O 0.00995 0.00743 -0.00900 25 O -0.00961 0.00291 -0.01612 26 O 0.00269 0.00103 -0.02613 27 O 0.01993 0.03028 0.01503 28 O -0.01317 0.02861 0.01107 29 O 0.00211 -0.00005 -0.34179 30 O 0.00929 0.00006 0.50575 31 O -0.46162 0.00553 -0.69528 32 O 0.46616 0.00247 -0.69608 33 O -0.00313 0.00341 -0.01340 34 O -0.00316 -0.00302 0.60508 35 O -0.01741 0.00737 -0.04616 36 O 0.01079 0.01728 -0.05052 37 O 0.01381 -0.00172 0.03990 38 O -0.02178 -0.00431 0.03254 39 O 0.00956 -0.00772 -0.00381 40 O -0.00255 -0.00360 -0.01346 41 O 0.02305 -0.00313 -0.04301 42 O 0.00844 -0.01179 0.01511 43 O -0.01948 -0.02224 0.00523 44 O -0.00390 0.00582 1.35629 45 O -0.00399 -0.00599 1.35701 46 O 0.01319 0.00004 1.35324 47 Ru -0.00153 0.01292 1.69290 48 Ru 0.01703 -0.00048 -2.32055 49 Ru 0.01741 -0.05641 0.36565 50 Ru 0.00759 -0.00039 -0.34625 51 Ru -0.00568 0.01481 -0.02033 52 Ru 0.00752 0.00362 -0.00468 53 Ru 0.04247 0.00294 0.02881 54 Ru 0.03022 0.00077 0.01602 55 Ru -0.00153 -0.01293 1.69307 56 Ru -0.01484 0.02256 -2.28678 57 Ru 0.01794 0.05507 0.36393 58 Ru 0.00352 0.07319 -0.32825 59 Ru -0.00198 -0.02323 -0.01643 60 Ru -0.00211 -0.00217 0.00047 61 Ru 0.01860 -0.02500 0.05126 62 Ru -0.00043 0.00001 1.71115 63 Ru -0.01526 -0.02235 -2.28603 64 Ru -0.00897 -0.00130 0.37956 65 Ru 0.00404 -0.07136 -0.32808 66 Ru 0.01885 0.00631 -0.02456 67 Ru -0.00692 -0.00162 -0.00045 68 Ru -0.04722 -0.01030 0.00405 69 O -0.06720 -0.00371 -0.02508 70 O 0.00385 -0.01584 -0.01723 71 O 0.00964 0.00623 0.00259 72 O -0.03332 0.01038 -0.01760 73 Ni -0.01050 -0.02552 0.00110 74 Ni -0.01429 0.02656 0.01177 75 H -0.00987 -0.00436 -0.04399 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu ONi O O O O O Ru Ru O O OOu O O Ru Ru O Ou O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu 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 3.199375 0.001454 20.167088 ( 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 -0.001437 0.036766 23.357717 ( 0.0000, 0.0000, 0.0000) 9 O 3.210307 0.015805 22.704122 ( 0.0000, 0.0000, 0.0000) 10 O 1.244791 1.553297 21.416957 ( 0.0000, 0.0000, 0.0000) 11 O 5.152607 1.554304 21.410248 ( 0.0000, 0.0000, 0.0000) 12 O 0.016733 0.069163 25.802300 ( 0.0000, 0.0000, 0.0000) 13 O 4.419051 1.551305 24.703930 ( 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 3.199844 3.105845 20.167611 ( 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 -0.001234 3.068537 23.356426 ( 0.0000, 0.0000, 0.0000) 23 O 3.209186 3.091123 22.705153 ( 0.0000, 0.0000, 0.0000) 24 O 1.250007 4.650866 21.417990 ( 0.0000, 0.0000, 0.0000) 25 O 5.145130 4.652403 21.412732 ( 0.0000, 0.0000, 0.0000) 26 O 0.020123 3.034650 25.803363 ( 0.0000, 0.0000, 0.0000) 27 O 4.433958 4.666808 24.606309 ( 0.0000, 0.0000, 0.0000) 28 O 1.976540 4.648539 24.560949 ( 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 3.191807 6.217550 20.171724 ( 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 -0.001175 6.214795 23.315794 ( 0.0000, 0.0000, 0.0000) 38 O 3.214946 6.216594 22.681947 ( 0.0000, 0.0000, 0.0000) 39 O 1.249881 7.783481 21.418650 ( 0.0000, 0.0000, 0.0000) 40 O 5.145606 7.781327 21.413970 ( 0.0000, 0.0000, 0.0000) 41 O 0.052665 6.212322 25.726120 ( 0.0000, 0.0000, 0.0000) 42 O 4.434272 7.759739 24.606051 ( 0.0000, 0.0000, 0.0000) 43 O 1.975995 7.778873 24.561627 ( 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 0.000785 -0.004386 21.436548 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198261 1.552719 21.452901 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200171 -0.039372 24.881623 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007793 1.549829 24.721073 ( 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 0.000859 3.113568 21.437384 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193643 4.650663 21.439020 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.202592 3.142476 24.879194 ( 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 -0.004913 6.215853 21.457180 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193501 7.783091 21.439990 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.215050 6.212608 24.697426 ( 0.0000, 0.0000, 0.0000) 69 O 3.084040 6.216819 26.578363 ( 0.0000, 0.0000, 0.0000) 70 O 3.183070 3.139192 26.563591 ( 0.0000, 0.0000, 0.0000) 71 O 3.183525 -0.033611 26.560921 ( 0.0000, 0.0000, 0.0000) 72 O 1.984282 1.552554 24.674614 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.008393 7.756383 24.577029 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.006897 4.671159 24.576879 ( 0.0000, 0.0000, 1.1000) 75 H 2.143830 6.221592 26.838356 ( 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 13:24:04 -2.47 +inf -532.014018 3 1 +0.0000 iter: 2 13:25:09 -2.34 -2.15 -542.328468 4 1 +0.0000 iter: 3 13:26:13 -2.69 -1.60 -531.918684 4 1 +0.0000 iter: 4 13:27:17 -2.88 -2.23 -531.337181 3 1 +0.0000 iter: 5 13:28:21 -3.57 -2.89 -531.316986 3 1 +0.0000 iter: 6 13:29:26 -4.15 -3.18 -531.310357 3 1 +0.0000 iter: 7 13:30:30 -4.41 -3.33 -531.310718 3 1 +0.0000 iter: 8 13:31:34 -5.24 -3.23 -531.310274 3 1 +0.0000 iter: 9 13:32:38 -5.18 -3.24 -531.307963 3 1 +0.0000 iter: 10 13:33:43 -5.38 -3.40 -531.307457 3 1 +0.0000 iter: 11 13:34:47 -5.45 -3.49 -531.306851 2 1 +0.0000 iter: 12 13:35:50 -5.54 -3.62 -531.307096 2 1 +0.0000 iter: 13 13:36:54 -5.65 -3.54 -531.306700 2 1 -0.0000 iter: 14 13:37:59 -5.76 -3.61 -531.306360 3 1 -0.0000 iter: 15 13:39:03 -5.54 -3.76 -531.306185 2 1 -0.0000 iter: 16 13:40:07 -5.20 -3.86 -531.306086 2 1 -0.0000 iter: 17 13:41:12 -5.52 -3.90 -531.306616 2 1 -0.0000 iter: 18 13:42:16 -5.64 -3.70 -531.306237 2 1 -0.0000 iter: 19 13:43:20 -5.93 -3.86 -531.306184 2 1 -0.0000 iter: 20 13:44:25 -6.08 -3.97 -531.306246 2 1 -0.0000 iter: 21 13:45:29 -6.34 -4.01 -531.306267 2 1 -0.0000 Converged after 21 iterations. Dipole moment: (-64.310340, -52.567796, -0.360731) |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, 0.000000) 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, -0.000002) 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, -0.000003) 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, 0.000000) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, -0.000001) 63 Ru ( 0.000000, 0.000000, 0.000000) 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, -0.000000) 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 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +388.004351 Potential: -551.531358 External: +0.000000 XC: -392.250557 Entropy (-ST): -0.431434 Local: +24.687014 -------------------------- Free energy: -531.521984 Extrapolated: -531.306267 Dipole-layer corrected work functions: 5.708310, 6.802738 eV Spin contamination: 0.000010 electrons Fermi level: -6.25552 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.32606 0.26796 -6.32606 0.26796 0 344 -6.32293 0.26461 -6.32293 0.26461 0 345 -6.31351 0.25375 -6.31351 0.25376 0 346 -6.24920 0.15613 -6.24920 0.15613 1 343 -6.33386 0.27577 -6.33386 0.27577 1 344 -6.31594 0.25667 -6.31594 0.25667 1 345 -6.24241 0.14494 -6.24241 0.14494 1 346 -6.21091 0.09687 -6.21091 0.09687 No gap Forces in eV/Ang: 0 O 0.00010 0.04387 -0.34954 1 O -0.00737 -0.00565 0.47476 2 O -0.45220 -0.00007 -0.68732 3 O 0.45366 -0.00003 -0.68955 4 O -0.00619 -0.01208 0.01511 5 O 0.01449 0.07495 0.35316 6 O 0.01489 -0.00091 -0.05435 7 O -0.01903 -0.00007 -0.03360 8 O -0.02970 -0.03541 -0.07144 9 O -0.01552 0.02942 0.05295 10 O 0.04040 0.00744 -0.03482 11 O 0.02928 -0.00647 0.01130 12 O -0.03233 -0.03335 0.04019 13 O 0.05282 -0.01122 -0.05801 14 O 0.00055 -0.04504 -0.35053 15 O -0.00784 0.00692 0.47309 16 O -0.46130 -0.00535 -0.69447 17 O 0.46590 -0.00163 -0.69526 18 O -0.01520 0.00965 0.00580 19 O 0.01858 -0.07515 0.35922 20 O -0.01592 -0.00690 -0.05296 21 O 0.00843 -0.02302 -0.05593 22 O -0.03843 0.02631 -0.01711 23 O 0.00422 -0.03669 0.00618 24 O -0.00835 -0.01452 0.00112 25 O -0.01731 -0.01080 0.04749 26 O -0.03722 -0.02962 -0.01682 27 O -0.02527 -0.10183 -0.00184 28 O 0.08615 0.00152 -0.03714 29 O 0.00260 0.00077 -0.34665 30 O 0.01055 0.00032 0.50398 31 O -0.46098 0.00534 -0.69417 32 O 0.46577 0.00164 -0.69495 33 O 0.01287 -0.00550 0.03138 34 O -0.00283 -0.00199 0.58933 35 O -0.01392 0.00638 -0.05425 36 O 0.00698 0.02183 -0.05810 37 O 0.00359 0.00771 0.12786 38 O 0.09015 0.00582 -0.11531 39 O -0.02502 0.00247 -0.00377 40 O -0.01316 0.00720 0.03355 41 O -0.01835 -0.01619 -0.09113 42 O -0.05219 0.13681 0.01019 43 O 0.12330 0.02097 -0.02373 44 O -0.00459 0.00642 1.34679 45 O -0.00420 -0.00632 1.34798 46 O 0.01559 -0.00004 1.34354 47 Ru -0.00165 0.01317 1.70485 48 Ru 0.01775 -0.00061 -2.32945 49 Ru 0.01831 -0.06022 0.33356 50 Ru 0.00618 0.00163 -0.36381 51 Ru -0.06212 -0.00035 0.07225 52 Ru 0.02853 0.04072 0.05314 53 Ru 0.02577 -0.10828 -0.52516 54 Ru -0.08426 0.10360 -0.05221 55 Ru -0.00156 -0.01316 1.70496 56 Ru -0.01633 0.02254 -2.29706 57 Ru 0.01889 0.05727 0.34132 58 Ru 0.00379 0.07656 -0.34763 59 Ru -0.05358 -0.04864 0.03632 60 Ru -0.02428 0.04979 0.07612 61 Ru -0.01580 0.05037 -0.27860 62 Ru -0.00043 0.00006 1.72210 63 Ru -0.01624 -0.02243 -2.29735 64 Ru -0.00957 -0.00086 0.33775 65 Ru 0.00379 -0.07750 -0.34621 66 Ru 0.07452 0.04425 -0.06955 67 Ru -0.01137 -0.07798 0.05987 68 Ru -0.18789 0.04121 -0.22964 69 O 0.53169 -0.00070 0.01627 70 O 0.01380 0.04009 0.26029 71 O 0.00323 -0.03696 0.48438 72 O 0.12233 -0.01405 -0.02110 73 Ni 0.01818 -0.03606 0.00248 74 Ni 0.05141 0.03462 0.00352 75 H -0.46845 -0.00703 0.09501 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu ONi O O O O O Ru Ru O O OOu O O Ru Ru O Ou O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu 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 3.198491 0.001478 20.168387 ( 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 -0.001012 0.035849 23.355750 ( 0.0000, 0.0000, 0.0000) 9 O 3.208079 0.018345 22.707082 ( 0.0000, 0.0000, 0.0000) 10 O 1.245044 1.553667 21.414984 ( 0.0000, 0.0000, 0.0000) 11 O 5.151471 1.553203 21.412279 ( 0.0000, 0.0000, 0.0000) 12 O 0.015583 0.069415 25.800808 ( 0.0000, 0.0000, 0.0000) 13 O 4.423279 1.550840 24.700257 ( 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 3.198568 3.106517 20.168237 ( 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 -0.001719 3.070579 23.355724 ( 0.0000, 0.0000, 0.0000) 23 O 3.208813 3.089382 22.706594 ( 0.0000, 0.0000, 0.0000) 24 O 1.248845 4.649975 21.419884 ( 0.0000, 0.0000, 0.0000) 25 O 5.145253 4.651512 21.417393 ( 0.0000, 0.0000, 0.0000) 26 O 0.018901 3.034562 25.801227 ( 0.0000, 0.0000, 0.0000) 27 O 4.433943 4.661156 24.603320 ( 0.0000, 0.0000, 0.0000) 28 O 1.981152 4.649609 24.557069 ( 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 3.192787 6.217026 20.174361 ( 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 -0.003746 6.216091 23.319324 ( 0.0000, 0.0000, 0.0000) 38 O 3.220286 6.217318 22.676101 ( 0.0000, 0.0000, 0.0000) 39 O 1.249008 7.783852 21.419385 ( 0.0000, 0.0000, 0.0000) 40 O 5.145345 7.782436 21.417361 ( 0.0000, 0.0000, 0.0000) 41 O 0.048476 6.211317 25.723839 ( 0.0000, 0.0000, 0.0000) 42 O 4.433822 7.764805 24.603354 ( 0.0000, 0.0000, 0.0000) 43 O 1.980857 7.778286 24.559147 ( 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 -0.001149 -0.004411 21.438070 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197612 1.553685 21.454633 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203261 -0.040860 24.876423 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008477 1.552126 24.716777 ( 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 -0.001539 3.112180 21.437902 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193195 4.650457 21.441218 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.204819 3.142219 24.877175 ( 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 -0.002686 6.216827 21.457335 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193489 7.783227 21.441269 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.211862 6.213199 24.691304 ( 0.0000, 0.0000, 0.0000) 69 O 3.092585 6.216970 26.578888 ( 0.0000, 0.0000, 0.0000) 70 O 3.183474 3.145109 26.566315 ( 0.0000, 0.0000, 0.0000) 71 O 3.182346 -0.037440 26.565064 ( 0.0000, 0.0000, 0.0000) 72 O 1.989020 1.552213 24.675278 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010718 7.756838 24.577105 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.010798 4.672027 24.575853 ( 0.0000, 0.0000, 1.1000) 75 H 2.145287 6.222017 26.849398 ( 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 13:47:55 -2.60 +inf -531.528371 4 1 -0.0000 iter: 2 13:48:59 -2.84 -2.42 -534.105599 3 1 -0.0000 iter: 3 13:50:04 -3.20 -1.90 -531.362548 4 1 -0.0000 iter: 4 13:51:08 -3.35 -2.79 -531.387040 3 1 -0.0000 iter: 5 13:52:13 -4.53 -2.65 -531.325764 3 1 -0.0000 iter: 6 13:53:17 -4.92 -3.14 -531.320612 3 1 -0.0000 iter: 7 13:54:21 -4.90 -3.33 -531.318579 3 1 -0.0000 iter: 8 13:55:25 -4.93 -3.36 -531.317490 3 1 -0.0000 iter: 9 13:56:30 -5.64 -3.40 -531.316846 2 1 -0.0000 iter: 10 13:57:35 -5.95 -3.61 -531.316971 2 1 -0.0000 iter: 11 13:58:39 -5.72 -3.53 -531.316989 2 1 -0.0000 iter: 12 13:59:43 -5.46 -3.61 -531.316630 2 1 -0.0000 iter: 13 14:00:47 -5.65 -3.77 -531.316537 2 1 -0.0000 iter: 14 14:01:51 -5.45 -3.76 -531.316808 2 1 -0.0000 iter: 15 14:02:56 -5.84 -3.66 -531.316133 2 1 -0.0000 iter: 16 14:04:00 -5.75 -3.97 -531.316202 2 1 -0.0000 iter: 17 14:05:04 -5.82 -3.91 -531.315947 2 1 -0.0000 iter: 18 14:06:17 -6.29 -4.12 -531.315936 2 1 -0.0000 Converged after 18 iterations. Dipole moment: (-63.963470, -52.262533, -0.371028) |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, 0.000000) 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, 0.000002) 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, 0.000000) 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, 0.000001) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, 0.000000) 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, 0.000001) 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, 0.000001) 74 Ni ( 0.000000, 0.000000, 0.000001) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +386.364673 Potential: -550.202730 External: +0.000000 XC: -391.945951 Entropy (-ST): -0.430544 Local: +24.683344 -------------------------- Free energy: -531.531208 Extrapolated: -531.315936 Dipole-layer corrected work functions: 5.707605, 6.833273 eV Spin contamination: 0.000014 electrons Fermi level: -6.27044 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.33963 0.26653 -6.33963 0.26653 0 344 -6.33819 0.26498 -6.33819 0.26498 0 345 -6.32890 0.25433 -6.32890 0.25433 0 346 -6.26277 0.15391 -6.26277 0.15391 1 343 -6.35007 0.27699 -6.35007 0.27700 1 344 -6.33182 0.25780 -6.33182 0.25780 1 345 -6.25762 0.14542 -6.25762 0.14542 1 346 -6.22581 0.09686 -6.22581 0.09686 No gap Forces in eV/Ang: 0 O -0.00034 0.04352 -0.35047 1 O -0.00615 -0.00646 0.47795 2 O -0.45382 -0.00013 -0.68668 3 O 0.45420 -0.00006 -0.68883 4 O 0.00454 -0.00439 0.00227 5 O 0.00059 0.07340 0.36744 6 O 0.01383 -0.00068 -0.04706 7 O -0.01654 -0.00099 -0.03900 8 O 0.00200 0.00194 0.00106 9 O 0.00080 -0.00212 -0.01251 10 O -0.00467 0.00017 0.00057 11 O 0.00960 0.00124 -0.00565 12 O 0.00397 0.00001 -0.00043 13 O -0.02869 -0.00320 0.00940 14 O 0.00004 -0.04424 -0.35006 15 O -0.00647 0.00781 0.47814 16 O -0.46251 -0.00546 -0.69316 17 O 0.46698 -0.00229 -0.69415 18 O 0.00478 0.00474 0.00109 19 O -0.00096 -0.07487 0.36775 20 O -0.01587 -0.00788 -0.04758 21 O 0.01001 -0.01660 -0.05270 22 O 0.00171 -0.00634 -0.00621 23 O -0.00107 -0.00240 -0.00906 24 O 0.00443 0.00621 0.00077 25 O -0.00633 -0.00362 -0.00482 26 O 0.00562 0.00120 0.00098 27 O 0.01956 0.00825 0.00075 28 O 0.00182 0.02538 0.00226 29 O 0.00232 -0.00012 -0.34563 30 O 0.00885 0.00005 0.50535 31 O -0.46244 0.00549 -0.69317 32 O 0.46701 0.00232 -0.69407 33 O -0.00215 0.00016 -0.01190 34 O -0.00428 -0.00347 0.60135 35 O -0.01619 0.00722 -0.04752 36 O 0.00991 0.01618 -0.05233 37 O 0.00170 0.00107 0.02841 38 O -0.00818 -0.00157 0.00248 39 O 0.00380 -0.00726 0.00196 40 O -0.00331 0.00358 -0.00559 41 O -0.00585 -0.00474 -0.02351 42 O 0.01001 0.00834 0.00418 43 O -0.00274 -0.02117 0.00259 44 O -0.00372 0.00576 1.34996 45 O -0.00385 -0.00581 1.35054 46 O 0.01366 -0.00007 1.34644 47 Ru -0.00149 0.01313 1.70552 48 Ru 0.01663 -0.00065 -2.32718 49 Ru 0.01971 -0.05712 0.35827 50 Ru 0.00550 0.00023 -0.35974 51 Ru 0.00202 0.01563 -0.01939 52 Ru 0.01081 -0.00388 -0.00468 53 Ru 0.01916 0.02429 0.02132 54 Ru 0.04912 -0.00905 0.02141 55 Ru -0.00147 -0.01313 1.70580 56 Ru -0.01485 0.02259 -2.29437 57 Ru 0.02114 0.05563 0.35655 58 Ru 0.00250 0.07554 -0.33686 59 Ru 0.00158 -0.01918 -0.01076 60 Ru -0.00714 -0.01798 -0.00218 61 Ru -0.00534 -0.03798 0.02121 62 Ru -0.00029 0.00004 1.72387 63 Ru -0.01522 -0.02223 -2.29376 64 Ru -0.00944 -0.00106 0.37603 65 Ru 0.00337 -0.07466 -0.33855 66 Ru 0.01406 0.00173 -0.01680 67 Ru -0.01198 0.02144 -0.00163 68 Ru -0.03298 -0.00790 0.01310 69 O -0.02765 -0.00325 -0.02229 70 O 0.00169 -0.00810 0.00172 71 O 0.00460 0.00599 0.00855 72 O -0.00666 0.00601 0.00593 73 Ni -0.00020 -0.01672 0.00616 74 Ni -0.00226 0.01969 0.01159 75 H -0.03518 -0.00337 -0.00990 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu ONi O O O O O Ru Ru O O OOu O O Ru Ru O Ou O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu 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 3.198572 0.001390 20.168392 ( 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 -0.000995 0.035980 23.355793 ( 0.0000, 0.0000, 0.0000) 9 O 3.208122 0.018243 22.706903 ( 0.0000, 0.0000, 0.0000) 10 O 1.245073 1.553657 21.415069 ( 0.0000, 0.0000, 0.0000) 11 O 5.151601 1.553263 21.412109 ( 0.0000, 0.0000, 0.0000) 12 O 0.015675 0.069332 25.801119 ( 0.0000, 0.0000, 0.0000) 13 O 4.422946 1.550818 24.700717 ( 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 3.198671 3.106581 20.168228 ( 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 -0.001682 3.070318 23.355673 ( 0.0000, 0.0000, 0.0000) 23 O 3.208766 3.089424 22.706499 ( 0.0000, 0.0000, 0.0000) 24 O 1.248892 4.650098 21.419840 ( 0.0000, 0.0000, 0.0000) 25 O 5.145196 4.651492 21.417168 ( 0.0000, 0.0000, 0.0000) 26 O 0.018993 3.034591 25.801548 ( 0.0000, 0.0000, 0.0000) 27 O 4.434130 4.661285 24.603433 ( 0.0000, 0.0000, 0.0000) 28 O 1.981063 4.649781 24.557258 ( 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 3.192731 6.217047 20.174130 ( 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 -0.003620 6.216031 23.319300 ( 0.0000, 0.0000, 0.0000) 38 O 3.220034 6.217286 22.676319 ( 0.0000, 0.0000, 0.0000) 39 O 1.249023 7.783734 21.419402 ( 0.0000, 0.0000, 0.0000) 40 O 5.145321 7.782443 21.417183 ( 0.0000, 0.0000, 0.0000) 41 O 0.048441 6.211305 25.723916 ( 0.0000, 0.0000, 0.0000) 42 O 4.433921 7.764864 24.603531 ( 0.0000, 0.0000, 0.0000) 43 O 1.980744 7.778123 24.559292 ( 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 -0.000974 -0.004260 21.437799 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197768 1.553559 21.454431 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203014 -0.040434 24.876744 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008799 1.551873 24.717298 ( 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 -0.001376 3.112114 21.437782 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193123 4.650309 21.441097 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.204398 3.141867 24.877330 ( 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 -0.002766 6.216754 21.457331 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193359 7.783442 21.441200 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.211928 6.213105 24.691702 ( 0.0000, 0.0000, 0.0000) 69 O 3.092363 6.216919 26.578678 ( 0.0000, 0.0000, 0.0000) 70 O 3.183499 3.144662 26.566428 ( 0.0000, 0.0000, 0.0000) 71 O 3.182458 -0.037080 26.565238 ( 0.0000, 0.0000, 0.0000) 72 O 1.988750 1.552275 24.675482 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010599 7.756722 24.577190 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.010580 4.672074 24.576019 ( 0.0000, 0.0000, 1.1000) 75 H 2.144930 6.221999 26.848890 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:08:44 -4.46 +inf -531.349203 3 1 -0.0000 iter: 2 14:09:48 -3.76 -2.83 -531.911760 3 1 -0.0000 iter: 3 14:10:52 -3.90 -2.20 -531.318595 3 1 -0.0000 iter: 4 14:11:56 -4.80 -3.71 -531.317589 2 1 -0.0000 iter: 5 14:13:01 -5.13 -3.84 -531.316497 2 1 -0.0000 iter: 6 14:14:06 -5.83 -3.97 -531.316157 2 1 -0.0000 iter: 7 14:15:10 -6.14 -4.23 -531.316103 2 1 -0.0000 Converged after 7 iterations. Dipole moment: (-64.001426, -52.319160, -0.367838) |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, 0.000000) 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, 0.000000) 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, 0.000003) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, -0.000013) 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, 0.000003) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, 0.000001) 63 Ru ( 0.000000, 0.000000, -0.000000) 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, 0.000001) 68 Ru ( 0.000000, 0.000000, 0.000003) 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 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +386.450441 Potential: -550.271983 External: +0.000000 XC: -391.976682 Entropy (-ST): -0.430281 Local: +24.697262 -------------------------- Free energy: -531.531243 Extrapolated: -531.316103 Dipole-layer corrected work functions: 5.708734, 6.824723 eV Spin contamination: 0.000022 electrons Fermi level: -6.26673 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.33658 0.26724 -6.33658 0.26724 0 344 -6.33451 0.26502 -6.33451 0.26502 0 345 -6.32525 0.25441 -6.32526 0.25441 0 346 -6.25930 0.15432 -6.25930 0.15431 1 343 -6.34666 0.27727 -6.34666 0.27727 1 344 -6.32797 0.25764 -6.32797 0.25764 1 345 -6.25357 0.14486 -6.25357 0.14486 1 346 -6.22196 0.09667 -6.22196 0.09667 No gap Forces in eV/Ang: 0 O 0.00007 0.04399 -0.35366 1 O -0.00625 -0.00660 0.47334 2 O -0.45400 -0.00010 -0.69026 3 O 0.45449 -0.00006 -0.69226 4 O 0.00295 -0.00530 -0.00049 5 O 0.00508 0.07421 0.36968 6 O 0.01308 -0.00086 -0.05282 7 O -0.01729 -0.00058 -0.03938 8 O -0.01563 0.00049 -0.00499 9 O 0.00837 -0.00839 -0.01447 10 O -0.00446 0.00026 -0.00491 11 O 0.01735 0.00272 -0.00381 12 O -0.00962 -0.00016 -0.00112 13 O -0.05108 -0.00674 -0.00772 14 O 0.00052 -0.04504 -0.35390 15 O -0.00654 0.00785 0.47246 16 O -0.46268 -0.00537 -0.69675 17 O 0.46713 -0.00223 -0.69770 18 O 0.00120 0.00577 -0.00135 19 O 0.00612 -0.07583 0.36732 20 O -0.01727 -0.00710 -0.05404 21 O 0.01057 -0.01874 -0.05721 22 O -0.01604 -0.00295 -0.01348 23 O 0.00647 0.00117 -0.00920 24 O 0.00617 0.00654 -0.00822 25 O -0.00930 0.00584 -0.00318 26 O -0.01039 -0.00214 -0.00571 27 O 0.01572 0.00427 0.00132 28 O 0.01599 0.02260 -0.01623 29 O 0.00224 0.00029 -0.34898 30 O 0.00904 0.00014 0.49984 31 O -0.46268 0.00538 -0.69672 32 O 0.46727 0.00225 -0.69760 33 O -0.00143 0.00046 -0.01445 34 O -0.00251 -0.00282 0.60038 35 O -0.01722 0.00673 -0.05381 36 O 0.01043 0.01806 -0.05770 37 O 0.00558 0.00021 0.04543 38 O 0.00118 -0.00207 -0.00259 39 O 0.00483 -0.00913 -0.00452 40 O -0.00471 -0.00703 -0.00429 41 O -0.00383 -0.00789 -0.05124 42 O -0.00178 0.02397 0.00090 43 O 0.01352 -0.01618 -0.02174 44 O -0.00403 0.00588 1.35529 45 O -0.00401 -0.00602 1.35618 46 O 0.01387 0.00003 1.35209 47 Ru -0.00157 0.01298 1.70312 48 Ru 0.01694 -0.00048 -2.33265 49 Ru 0.01718 -0.05773 0.35162 50 Ru 0.00777 0.00045 -0.36451 51 Ru -0.01965 0.00477 0.01150 52 Ru 0.01159 0.01318 0.01346 53 Ru 0.05191 -0.02324 -0.06799 54 Ru -0.00853 0.01996 -0.02688 55 Ru -0.00156 -0.01298 1.70329 56 Ru -0.01491 0.02301 -2.29979 57 Ru 0.01739 0.05612 0.35207 58 Ru 0.00382 0.07618 -0.34359 59 Ru -0.01452 -0.02027 0.00748 60 Ru -0.00011 0.00690 0.01553 61 Ru 0.03220 -0.00424 -0.04124 62 Ru -0.00044 0.00002 1.72116 63 Ru -0.01523 -0.02284 -2.29910 64 Ru -0.00854 -0.00125 0.36380 65 Ru 0.00400 -0.07533 -0.34315 66 Ru 0.02432 0.01284 -0.02699 67 Ru -0.00051 -0.01750 0.01234 68 Ru -0.04974 0.00212 -0.05596 69 O 0.01560 -0.00287 -0.02368 70 O 0.01281 -0.00647 0.03276 71 O 0.01266 0.00002 0.06491 72 O -0.00682 0.00944 -0.01058 73 Ni -0.00812 -0.01890 -0.00939 74 Ni -0.00657 0.02006 -0.00180 75 H -0.03422 -0.00491 -0.03397 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu ONi O O O O O Ru Ru O O OOu O O Ru Ru O Ou O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu 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 3.198647 0.001238 20.168576 ( 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 -0.001091 0.036144 23.355687 ( 0.0000, 0.0000, 0.0000) 9 O 3.208086 0.018225 22.706733 ( 0.0000, 0.0000, 0.0000) 10 O 1.245041 1.553645 21.415008 ( 0.0000, 0.0000, 0.0000) 11 O 5.151863 1.553292 21.412095 ( 0.0000, 0.0000, 0.0000) 12 O 0.015648 0.069237 25.801601 ( 0.0000, 0.0000, 0.0000) 13 O 4.422340 1.550675 24.701135 ( 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 3.198722 3.106755 20.168315 ( 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 -0.001832 3.070075 23.355384 ( 0.0000, 0.0000, 0.0000) 23 O 3.208705 3.089363 22.706493 ( 0.0000, 0.0000, 0.0000) 24 O 1.248900 4.650290 21.419886 ( 0.0000, 0.0000, 0.0000) 25 O 5.145085 4.651501 21.417287 ( 0.0000, 0.0000, 0.0000) 26 O 0.018962 3.034636 25.801931 ( 0.0000, 0.0000, 0.0000) 27 O 4.434651 4.661132 24.603321 ( 0.0000, 0.0000, 0.0000) 28 O 1.981422 4.650144 24.556950 ( 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 3.192699 6.217040 20.173902 ( 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 -0.003619 6.216039 23.319706 ( 0.0000, 0.0000, 0.0000) 38 O 3.220123 6.217273 22.676385 ( 0.0000, 0.0000, 0.0000) 39 O 1.249035 7.783504 21.419493 ( 0.0000, 0.0000, 0.0000) 40 O 5.145257 7.782420 21.417246 ( 0.0000, 0.0000, 0.0000) 41 O 0.047771 6.211111 25.723494 ( 0.0000, 0.0000, 0.0000) 42 O 4.434081 7.765356 24.603606 ( 0.0000, 0.0000, 0.0000) 43 O 1.980971 7.777832 24.559019 ( 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 -0.000946 -0.004156 21.437661 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198015 1.553517 21.454369 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203269 -0.040106 24.876752 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009186 1.551759 24.717443 ( 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 -0.001364 3.111976 21.437781 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193028 4.650134 21.441245 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.204345 3.141376 24.877206 ( 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 -0.002733 6.216764 21.457309 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193207 7.783638 21.441347 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.212059 6.212988 24.691578 ( 0.0000, 0.0000, 0.0000) 69 O 3.092600 6.216784 26.577773 ( 0.0000, 0.0000, 0.0000) 70 O 3.183749 3.144386 26.566833 ( 0.0000, 0.0000, 0.0000) 71 O 3.182687 -0.036803 26.565877 ( 0.0000, 0.0000, 0.0000) 72 O 1.988613 1.552416 24.675937 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010436 7.756484 24.577142 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.010392 4.672256 24.576039 ( 0.0000, 0.0000, 1.1000) 75 H 2.145261 6.221997 26.848730 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:17:35 -3.87 +inf -531.798774 2 1 -0.0000 iter: 2 14:18:40 -2.65 -2.25 -541.012210 3 1 -0.0000 iter: 3 14:19:44 -2.72 -1.57 -531.332327 3 1 -0.0000 iter: 4 14:20:49 -3.58 -3.11 -531.323812 3 1 -0.0000 iter: 5 14:21:54 -4.29 -3.29 -531.319118 2 1 -0.0000 iter: 6 14:22:58 -4.82 -3.59 -531.317786 3 1 -0.0000 iter: 7 14:24:02 -5.27 -3.62 -531.317340 2 1 -0.0000 iter: 8 14:25:07 -5.42 -3.78 -531.316471 2 1 -0.0000 iter: 9 14:26:12 -5.71 -4.02 -531.316223 2 1 -0.0000 iter: 10 14:27:16 -6.49 -4.21 -531.316329 2 1 -0.0000 Converged after 10 iterations. Dipole moment: (-63.961971, -52.363996, -0.368109) |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, -0.000003) 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, -0.000001) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, 0.000003) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, -0.000015) 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, 0.000000) 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, 0.000001) 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 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +386.530312 Potential: -550.387137 External: +0.000000 XC: -391.944399 Entropy (-ST): -0.430087 Local: +24.699938 -------------------------- Free energy: -531.531373 Extrapolated: -531.316329 Dipole-layer corrected work functions: 5.710741, 6.827552 eV Spin contamination: 0.000023 electrons Fermi level: -6.26915 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.34010 0.26840 -6.34010 0.26840 0 344 -6.33703 0.26512 -6.33703 0.26512 0 345 -6.32738 0.25406 -6.32738 0.25406 0 346 -6.26262 0.15581 -6.26262 0.15580 1 343 -6.34935 0.27753 -6.34935 0.27753 1 344 -6.32967 0.25680 -6.32967 0.25680 1 345 -6.25539 0.14389 -6.25539 0.14389 1 346 -6.22423 0.09647 -6.22423 0.09647 No gap Forces in eV/Ang: 0 O -0.00042 0.04266 -0.35075 1 O -0.00622 -0.00649 0.48325 2 O -0.45607 -0.00011 -0.68855 3 O 0.45657 -0.00005 -0.69058 4 O 0.00357 -0.00448 0.00229 5 O 0.00376 0.07483 0.36861 6 O 0.01185 -0.00069 -0.04690 7 O -0.01471 -0.00097 -0.03631 8 O -0.00151 -0.00668 -0.00298 9 O -0.00391 -0.00489 -0.01077 10 O -0.00021 0.00041 -0.00835 11 O 0.01816 0.00256 -0.01034 12 O 0.00332 -0.00290 -0.00052 13 O -0.05428 -0.00945 0.00623 14 O -0.00010 -0.04354 -0.35084 15 O -0.00647 0.00795 0.48263 16 O -0.46463 -0.00548 -0.69483 17 O 0.46914 -0.00219 -0.69576 18 O 0.00250 0.00404 0.00031 19 O 0.00277 -0.07621 0.36762 20 O -0.01821 -0.00784 -0.04879 21 O 0.01231 -0.01774 -0.05330 22 O -0.00405 -0.00159 -0.00818 23 O -0.00258 -0.00244 -0.00676 24 O 0.00408 0.00767 -0.00184 25 O -0.00857 -0.00196 0.00011 26 O 0.00235 -0.00860 -0.00894 27 O 0.01659 -0.00132 0.01561 28 O 0.02484 0.03490 0.00971 29 O 0.00238 0.00009 -0.34697 30 O 0.00899 0.00000 0.50714 31 O -0.46462 0.00548 -0.69485 32 O 0.46920 0.00222 -0.69570 33 O -0.00104 0.00015 -0.01703 34 O -0.00491 -0.00329 0.60409 35 O -0.01837 0.00721 -0.04849 36 O 0.01209 0.01738 -0.05292 37 O 0.00591 0.00308 0.04633 38 O 0.00509 -0.00183 0.00121 39 O 0.00252 -0.01031 -0.00058 40 O -0.00265 0.00024 -0.00299 41 O -0.00273 -0.01089 -0.05248 42 O -0.00089 0.03316 0.02011 43 O 0.01843 -0.02500 0.01061 44 O -0.00398 0.00586 1.33647 45 O -0.00405 -0.00597 1.33709 46 O 0.01367 -0.00002 1.33345 47 Ru -0.00149 0.01292 1.70301 48 Ru 0.01641 -0.00074 -2.34081 49 Ru 0.01895 -0.05720 0.34898 50 Ru 0.00532 0.00053 -0.36142 51 Ru -0.01183 0.00019 0.00521 52 Ru 0.00272 0.00926 0.00350 53 Ru 0.02841 -0.03094 -0.04395 54 Ru 0.00376 0.01949 -0.01442 55 Ru -0.00150 -0.01291 1.70337 56 Ru -0.01487 0.02212 -2.30913 57 Ru 0.02002 0.05563 0.34942 58 Ru 0.00246 0.07509 -0.33922 59 Ru -0.00872 -0.01042 -0.00143 60 Ru -0.00084 0.01130 0.00294 61 Ru 0.01647 0.00944 -0.01216 62 Ru -0.00031 0.00002 1.72148 63 Ru -0.01515 -0.02169 -2.30856 64 Ru -0.00808 -0.00130 0.36719 65 Ru 0.00311 -0.07448 -0.34005 66 Ru 0.01800 0.00882 -0.03142 67 Ru -0.00174 -0.01947 0.00119 68 Ru -0.05023 0.00630 -0.04011 69 O -0.03222 -0.00282 0.01548 70 O 0.00391 -0.00463 0.02707 71 O 0.00098 0.00326 0.05216 72 O -0.01685 0.01429 0.00316 73 Ni 0.00047 -0.01532 0.00203 74 Ni 0.00165 0.01811 0.00551 75 H -0.03171 -0.00520 -0.02869 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu ONi O O O O O Ru Ru O O OOu O O Ru Ru O Ou O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu 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 3.199403 -0.000205 20.170037 ( 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 -0.001460 0.037373 23.354847 ( 0.0000, 0.0000, 0.0000) 9 O 3.207480 0.017937 22.705346 ( 0.0000, 0.0000, 0.0000) 10 O 1.244943 1.553555 21.414428 ( 0.0000, 0.0000, 0.0000) 11 O 5.154197 1.553651 21.411343 ( 0.0000, 0.0000, 0.0000) 12 O 0.015853 0.068138 25.805890 ( 0.0000, 0.0000, 0.0000) 13 O 4.416374 1.549305 24.705638 ( 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 3.199311 3.108325 20.168920 ( 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 -0.002684 3.067662 23.353100 ( 0.0000, 0.0000, 0.0000) 23 O 3.207869 3.088885 22.706491 ( 0.0000, 0.0000, 0.0000) 24 O 1.249003 4.652130 21.420288 ( 0.0000, 0.0000, 0.0000) 25 O 5.144099 4.651255 21.418018 ( 0.0000, 0.0000, 0.0000) 26 O 0.019081 3.034788 25.805254 ( 0.0000, 0.0000, 0.0000) 27 O 4.438818 4.659422 24.603310 ( 0.0000, 0.0000, 0.0000) 28 O 1.984989 4.653894 24.555679 ( 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 3.192375 6.217029 20.171547 ( 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 -0.003160 6.216137 23.323390 ( 0.0000, 0.0000, 0.0000) 38 O 3.220705 6.217126 22.677407 ( 0.0000, 0.0000, 0.0000) 39 O 1.249023 7.781326 21.420298 ( 0.0000, 0.0000, 0.0000) 40 O 5.144835 7.782495 21.417519 ( 0.0000, 0.0000, 0.0000) 41 O 0.042382 6.209299 25.719621 ( 0.0000, 0.0000, 0.0000) 42 O 4.435228 7.770395 24.605296 ( 0.0000, 0.0000, 0.0000) 43 O 1.983452 7.774700 24.558140 ( 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 -0.000541 -0.003312 21.436340 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199744 1.553153 21.453339 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204197 -0.038090 24.877581 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012029 1.550865 24.719235 ( 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 -0.001103 3.111032 21.437414 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192242 4.649301 21.441964 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.203118 3.138154 24.876976 ( 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 -0.002781 6.216750 21.456897 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191975 7.784546 21.442074 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.212990 6.212249 24.690519 ( 0.0000, 0.0000, 0.0000) 69 O 3.094213 6.215631 26.571834 ( 0.0000, 0.0000, 0.0000) 70 O 3.185823 3.141511 26.570720 ( 0.0000, 0.0000, 0.0000) 71 O 3.184542 -0.033856 26.571380 ( 0.0000, 0.0000, 0.0000) 72 O 1.986903 1.554028 24.680294 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.009223 7.754661 24.577081 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.008878 4.673530 24.576463 ( 0.0000, 0.0000, 1.1000) 75 H 2.147894 6.222077 26.847148 ( 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 14:29:43 -2.67 +inf -535.747906 3 1 +0.0000 iter: 2 14:30:47 -1.71 -1.78 -591.734114 3 1 +0.0000 iter: 3 14:31:51 -1.86 -1.30 -531.787023 4 1 -0.0000 iter: 4 14:32:55 -2.99 -2.26 -531.469227 3 1 -0.0000 iter: 5 14:34:00 -3.50 -2.52 -531.364495 3 1 -0.0000 iter: 6 14:35:04 -3.73 -2.79 -531.325413 2 1 -0.0000 iter: 7 14:36:08 -3.88 -3.18 -531.317886 3 1 -0.0000 iter: 8 14:37:12 -4.58 -3.26 -531.326678 3 1 -0.0000 iter: 9 14:38:16 -4.69 -3.00 -531.314211 3 1 -0.0000 iter: 10 14:39:22 -5.10 -3.41 -531.313582 2 1 -0.0000 iter: 11 14:40:26 -5.45 -3.50 -531.313403 2 1 -0.0000 iter: 12 14:41:31 -5.63 -3.52 -531.313557 2 1 -0.0000 iter: 13 14:42:35 -5.73 -3.50 -531.313000 2 1 -0.0000 iter: 14 14:43:39 -5.80 -3.62 -531.312629 2 1 -0.0000 iter: 15 14:44:43 -5.61 -3.70 -531.312275 2 1 -0.0000 iter: 16 14:45:48 -5.56 -3.79 -531.312337 3 1 -0.0000 iter: 17 14:46:52 -6.28 -3.73 -531.312026 2 1 -0.0000 iter: 18 14:47:56 -6.20 -3.83 -531.311888 2 1 -0.0000 iter: 19 14:49:00 -5.85 -3.95 -531.311743 2 1 -0.0000 iter: 20 14:50:05 -5.97 -3.98 -531.311817 2 1 -0.0000 iter: 21 14:51:09 -6.12 -3.98 -531.312953 3 1 -0.0000 iter: 22 14:52:14 -5.96 -3.50 -531.311773 2 1 -0.0001 iter: 23 14:53:18 -6.53 -4.18 -531.311801 2 1 -0.0000 Converged after 23 iterations. Dipole moment: (-63.769208, -52.693414, -0.371752) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000034) 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, 0.000002) 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, -0.000001) 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, -0.000002) 53 Ru ( 0.000000, 0.000000, -0.000002) 54 Ru ( 0.000000, 0.000000, -0.000005) 55 Ru ( 0.000000, 0.000000, -0.000001) 56 Ru ( 0.000000, 0.000000, -0.000004) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000002) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, -0.000002) 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, 0.000001) 68 Ru ( 0.000000, 0.000000, -0.000005) 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, -0.000004) 74 Ni ( 0.000000, 0.000000, -0.000004) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +385.288312 Potential: -549.302696 External: +0.000000 XC: -391.786374 Entropy (-ST): -0.430419 Local: +24.704166 -------------------------- Free energy: -531.527010 Extrapolated: -531.311801 Dipole-layer corrected work functions: 5.707166, 6.835029 eV Spin contamination: 0.000016 electrons Fermi level: -6.27110 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.34104 0.26733 -6.34104 0.26734 0 344 -6.33924 0.26541 -6.33924 0.26541 0 345 -6.32989 0.25473 -6.32989 0.25473 0 346 -6.26196 0.15148 -6.26196 0.15149 1 343 -6.35071 0.27698 -6.35072 0.27698 1 344 -6.33200 0.25724 -6.33200 0.25725 1 345 -6.25800 0.14496 -6.25800 0.14496 1 346 -6.22711 0.09774 -6.22711 0.09775 No gap Forces in eV/Ang: 0 O -0.00016 0.04146 -0.34961 1 O -0.00683 -0.00668 0.47393 2 O -0.45726 -0.00005 -0.68533 3 O 0.45814 -0.00006 -0.68731 4 O -0.00219 0.02842 -0.04167 5 O 0.00927 0.06967 0.35305 6 O 0.01059 -0.00157 -0.04397 7 O -0.01420 -0.00151 -0.03140 8 O 0.01554 -0.02623 0.03707 9 O -0.00480 0.01942 0.02903 10 O 0.04261 0.00038 -0.01132 11 O -0.04180 -0.00717 -0.02152 12 O 0.00637 0.01820 -0.10189 13 O 0.17503 0.00464 -0.06690 14 O 0.00018 -0.04241 -0.35032 15 O -0.00690 0.00836 0.47415 16 O -0.46606 -0.00581 -0.69180 17 O 0.47055 -0.00200 -0.69298 18 O -0.00256 -0.03600 -0.01810 19 O 0.00815 -0.07010 0.36119 20 O -0.01435 -0.00846 -0.05704 21 O 0.00873 -0.02072 -0.05992 22 O 0.01522 0.03144 0.09268 23 O 0.00225 -0.01181 0.00051 24 O -0.02128 -0.03874 -0.00661 25 O 0.02619 -0.00286 -0.00600 26 O 0.00103 -0.02803 -0.09852 27 O -0.13599 -0.02959 0.01883 28 O -0.06797 -0.07667 0.02200 29 O 0.00212 0.00038 -0.34562 30 O 0.00919 0.00017 0.50109 31 O -0.46627 0.00563 -0.69176 32 O 0.47056 0.00212 -0.69276 33 O 0.00531 0.00272 0.06588 34 O -0.00622 -0.00338 0.59268 35 O -0.01500 0.00873 -0.05508 36 O 0.00936 0.02114 -0.05745 37 O 0.00016 -0.00135 -0.11555 38 O 0.00860 0.01117 -0.04269 39 O -0.02379 0.03938 -0.01484 40 O 0.00986 0.00269 -0.00316 41 O 0.04352 0.02411 0.09183 42 O -0.04219 -0.04091 -0.00525 43 O -0.03615 0.05700 0.02541 44 O -0.00387 0.00649 1.34812 45 O -0.00421 -0.00702 1.34909 46 O 0.01418 0.00018 1.34565 47 Ru -0.00145 0.01259 1.71466 48 Ru 0.01646 -0.00087 -2.33136 49 Ru 0.01904 -0.05948 0.36048 50 Ru 0.00571 0.00232 -0.36967 51 Ru -0.00899 -0.05743 0.03608 52 Ru -0.01221 0.03274 0.02667 53 Ru -0.02094 -0.10976 0.18082 54 Ru -0.12836 0.03321 0.04378 55 Ru -0.00147 -0.01248 1.71498 56 Ru -0.01484 0.02293 -2.29990 57 Ru 0.01934 0.05809 0.35544 58 Ru 0.00258 0.07393 -0.34269 59 Ru -0.00161 0.05149 -0.00725 60 Ru 0.01402 0.06293 -0.00311 61 Ru 0.05558 0.13914 0.17159 62 Ru -0.00050 -0.00005 1.73471 63 Ru -0.01487 -0.02238 -2.29899 64 Ru -0.00821 -0.00189 0.35056 65 Ru 0.00264 -0.07536 -0.34438 66 Ru -0.01501 0.00264 0.04573 67 Ru 0.02662 -0.10010 -0.00652 68 Ru 0.05576 0.03146 -0.11902 69 O -0.02850 0.01721 0.16692 70 O -0.00947 0.04286 -0.18263 71 O -0.02138 -0.04115 -0.19213 72 O 0.01519 -0.04456 -0.05445 73 Ni 0.03855 0.05807 -0.00085 74 Ni 0.05847 -0.06481 -0.02585 75 H -0.02112 -0.00920 -0.02809 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu ONi O O O O O Ru Ru O O OOu O O Ru Ru O Ou O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu 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 3.198776 0.000997 20.168742 ( 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 -0.001120 0.036285 23.355518 ( 0.0000, 0.0000, 0.0000) 9 O 3.207909 0.018190 22.706517 ( 0.0000, 0.0000, 0.0000) 10 O 1.245153 1.553634 21.414804 ( 0.0000, 0.0000, 0.0000) 11 O 5.152246 1.553334 21.411820 ( 0.0000, 0.0000, 0.0000) 12 O 0.015757 0.069095 25.802256 ( 0.0000, 0.0000, 0.0000) 13 O 4.421358 1.550348 24.701880 ( 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 3.198828 3.107009 20.168353 ( 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 -0.001980 3.069701 23.355051 ( 0.0000, 0.0000, 0.0000) 23 O 3.208580 3.089212 22.706509 ( 0.0000, 0.0000, 0.0000) 24 O 1.248883 4.650560 21.419986 ( 0.0000, 0.0000, 0.0000) 25 O 5.144952 4.651420 21.417423 ( 0.0000, 0.0000, 0.0000) 26 O 0.019022 3.034518 25.802370 ( 0.0000, 0.0000, 0.0000) 27 O 4.435169 4.660763 24.603388 ( 0.0000, 0.0000, 0.0000) 28 O 1.982136 4.650792 24.556577 ( 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 3.192679 6.217019 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 -0.003739 6.216082 23.320347 ( 0.0000, 0.0000, 0.0000) 38 O 3.220437 6.217265 22.676352 ( 0.0000, 0.0000, 0.0000) 39 O 1.249002 7.783154 21.419620 ( 0.0000, 0.0000, 0.0000) 40 O 5.145224 7.782464 21.417262 ( 0.0000, 0.0000, 0.0000) 41 O 0.046800 6.210831 25.722824 ( 0.0000, 0.0000, 0.0000) 42 O 4.434158 7.766398 24.603970 ( 0.0000, 0.0000, 0.0000) 43 O 1.981528 7.777372 24.558787 ( 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 -0.000933 -0.004102 21.437519 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198304 1.553559 21.454181 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203381 -0.040079 24.876977 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009330 1.551736 24.717666 ( 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 -0.001367 3.111852 21.437701 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192931 4.650194 21.441311 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.204244 3.141191 24.877123 ( 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 -0.002715 6.216797 21.457218 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193067 7.783469 21.441396 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.212157 6.213004 24.690811 ( 0.0000, 0.0000, 0.0000) 69 O 3.092494 6.216640 26.577015 ( 0.0000, 0.0000, 0.0000) 70 O 3.184000 3.143910 26.567177 ( 0.0000, 0.0000, 0.0000) 71 O 3.182850 -0.036317 26.566571 ( 0.0000, 0.0000, 0.0000) 72 O 1.988204 1.552674 24.676568 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010300 7.756297 24.577142 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.010260 4.672379 24.576067 ( 0.0000, 0.0000, 1.1000) 75 H 2.144787 6.221856 26.847754 ( 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 14:55:44 -2.93 +inf -532.743728 3 1 -0.0000 iter: 2 14:56:48 -2.18 -2.03 -555.122163 4 1 -0.0000 iter: 3 14:57:52 -2.30 -1.42 -531.438912 4 1 -0.0000 iter: 4 14:58:56 -3.35 -2.61 -531.350301 3 1 -0.0000 iter: 5 15:00:01 -3.96 -2.97 -531.334260 3 1 -0.0000 iter: 6 15:01:06 -4.28 -3.09 -531.332147 3 1 -0.0000 iter: 7 15:02:09 -4.71 -2.98 -531.319766 3 1 -0.0000 iter: 8 15:03:13 -4.97 -3.42 -531.319057 3 1 -0.0000 iter: 9 15:04:17 -5.25 -3.36 -531.317928 3 1 -0.0000 iter: 10 15:05:22 -5.39 -3.46 -531.316945 2 1 -0.0000 iter: 11 15:06:26 -5.33 -3.62 -531.316802 3 1 -0.0000 iter: 12 15:07:30 -6.29 -3.68 -531.316798 3 1 -0.0000 iter: 13 15:08:34 -6.06 -3.70 -531.316684 2 1 -0.0000 iter: 14 15:09:38 -5.94 -3.70 -531.316526 2 1 -0.0000 iter: 15 15:10:43 -5.89 -3.90 -531.316371 3 1 -0.0000 iter: 16 15:11:46 -6.12 -3.98 -531.316345 2 1 -0.0000 iter: 17 15:12:51 -6.50 -4.07 -531.316324 2 1 -0.0000 Converged after 17 iterations. Dipole moment: (-63.911139, -52.393806, -0.371619) |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, -0.000002) 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, 0.000000) 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, -0.000001) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, -0.000007) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000002) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, 0.000001) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 Ru ( 0.000000, 0.000000, -0.000003) 69 O ( 0.000000, 0.000000, -0.000001) 70 O ( 0.000000, 0.000000, -0.000001) 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 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +386.564049 Potential: -550.400280 External: +0.000000 XC: -391.943714 Entropy (-ST): -0.430175 Local: +24.678709 -------------------------- Free energy: -531.531411 Extrapolated: -531.316324 Dipole-layer corrected work functions: 5.705251, 6.832711 eV Spin contamination: 0.000017 electrons Fermi level: -6.26898 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.33758 0.26590 -6.33758 0.26590 0 344 -6.33649 0.26472 -6.33650 0.26473 0 345 -6.32749 0.25439 -6.32749 0.25439 0 346 -6.25931 0.15059 -6.25931 0.15059 1 343 -6.34830 0.27670 -6.34830 0.27671 1 344 -6.33092 0.25846 -6.33092 0.25846 1 345 -6.25718 0.14709 -6.25718 0.14709 1 346 -6.22493 0.09765 -6.22493 0.09765 No gap Forces in eV/Ang: 0 O -0.00019 0.04327 -0.34569 1 O -0.00653 -0.00616 0.47445 2 O -0.45369 -0.00008 -0.68456 3 O 0.45428 -0.00006 -0.68663 4 O -0.00225 0.01455 -0.03098 5 O 0.00261 0.07408 0.35787 6 O 0.01395 -0.00090 -0.04662 7 O -0.01724 -0.00078 -0.03690 8 O 0.00107 -0.02716 0.00618 9 O 0.01123 0.01352 0.01832 10 O 0.01556 0.00165 0.00450 11 O -0.01901 -0.00481 0.00047 12 O -0.00669 0.00543 -0.06285 13 O 0.12209 0.01574 -0.05848 14 O 0.00015 -0.04370 -0.34595 15 O -0.00677 0.00748 0.47550 16 O -0.46256 -0.00561 -0.69102 17 O 0.46700 -0.00221 -0.69205 18 O -0.00135 -0.02072 -0.01419 19 O 0.00227 -0.07584 0.36671 20 O -0.01517 -0.00750 -0.04704 21 O 0.00902 -0.01796 -0.05051 22 O 0.00690 0.03145 0.04502 23 O 0.00843 -0.01208 -0.00881 24 O -0.00608 -0.02751 -0.00819 25 O 0.01044 -0.00687 -0.00789 26 O -0.00056 -0.01539 -0.05814 27 O -0.10103 0.00206 0.00765 28 O -0.06397 -0.04467 0.00397 29 O 0.00182 -0.00033 -0.34191 30 O 0.00947 0.00021 0.50595 31 O -0.46255 0.00556 -0.69099 32 O 0.46701 0.00228 -0.69190 33 O -0.00078 0.00212 0.04101 34 O -0.00189 -0.00261 0.59568 35 O -0.01518 0.00704 -0.04715 36 O 0.00893 0.01744 -0.05059 37 O 0.01097 -0.00482 -0.02738 38 O -0.01644 0.00285 -0.02136 39 O -0.01039 0.02916 -0.01223 40 O 0.00196 0.00841 -0.00613 41 O 0.04150 0.01785 0.01632 42 O -0.03966 -0.05977 -0.00868 43 O -0.02768 0.03566 0.00461 44 O -0.00386 0.00576 1.36481 45 O -0.00397 -0.00585 1.36555 46 O 0.01393 -0.00008 1.36110 47 Ru -0.00147 0.01295 1.70294 48 Ru 0.01706 -0.00075 -2.31217 49 Ru 0.01901 -0.06029 0.36326 50 Ru 0.00612 0.00069 -0.35139 51 Ru -0.00915 0.00334 0.00139 52 Ru 0.01143 0.00558 0.01770 53 Ru 0.04372 -0.00685 0.03688 54 Ru 0.00056 0.00845 0.03604 55 Ru -0.00143 -0.01294 1.70314 56 Ru -0.01504 0.02256 -2.27938 57 Ru 0.01963 0.05913 0.36269 58 Ru 0.00323 0.07426 -0.33282 59 Ru -0.00633 -0.01301 -0.00249 60 Ru -0.00443 0.00345 0.01301 61 Ru 0.02104 -0.01017 0.04982 62 Ru -0.00049 0.00002 1.72156 63 Ru -0.01529 -0.02213 -2.27864 64 Ru -0.00980 -0.00175 0.37412 65 Ru 0.00363 -0.07386 -0.33299 66 Ru 0.01808 0.00718 -0.00433 67 Ru -0.00559 -0.00967 0.01031 68 Ru -0.02651 0.00001 -0.04223 69 O -0.01086 0.00644 0.07658 70 O -0.01183 0.01110 -0.05752 71 O -0.00467 -0.01706 -0.04678 72 O 0.04873 -0.03604 -0.05883 73 Ni 0.00175 -0.00646 -0.00578 74 Ni 0.01058 0.00677 -0.00527 75 H -0.02390 -0.00696 -0.02729 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu ONi O O O O O Ru Ru O O OOu O O Ru Ru O Ou O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu 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 3.198036 0.002371 20.167201 ( 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 -0.000711 0.034634 23.355974 ( 0.0000, 0.0000, 0.0000) 9 O 3.208499 0.018673 22.708034 ( 0.0000, 0.0000, 0.0000) 10 O 1.245606 1.553742 21.415485 ( 0.0000, 0.0000, 0.0000) 11 O 5.150097 1.552909 21.412585 ( 0.0000, 0.0000, 0.0000) 12 O 0.015695 0.070347 25.798401 ( 0.0000, 0.0000, 0.0000) 13 O 4.428757 1.551664 24.697675 ( 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 3.198337 3.105415 20.167654 ( 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 -0.001038 3.072532 23.357284 ( 0.0000, 0.0000, 0.0000) 23 O 3.209511 3.089267 22.706399 ( 0.0000, 0.0000, 0.0000) 24 O 1.248782 4.648481 21.419721 ( 0.0000, 0.0000, 0.0000) 25 O 5.145952 4.651428 21.416731 ( 0.0000, 0.0000, 0.0000) 26 O 0.019249 3.033869 25.799408 ( 0.0000, 0.0000, 0.0000) 27 O 4.429911 4.662717 24.603470 ( 0.0000, 0.0000, 0.0000) 28 O 1.978568 4.646889 24.557069 ( 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 3.192968 6.216933 20.175658 ( 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 -0.004822 6.215899 23.316744 ( 0.0000, 0.0000, 0.0000) 38 O 3.220039 6.217378 22.674903 ( 0.0000, 0.0000, 0.0000) 39 O 1.248966 7.785581 21.418825 ( 0.0000, 0.0000, 0.0000) 40 O 5.145563 7.782636 21.416896 ( 0.0000, 0.0000, 0.0000) 41 O 0.051715 6.212828 25.726264 ( 0.0000, 0.0000, 0.0000) 42 O 4.432309 7.760799 24.602577 ( 0.0000, 0.0000, 0.0000) 43 O 1.979486 7.780855 24.559251 ( 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 -0.001272 -0.004360 21.438255 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197101 1.553579 21.454798 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203249 -0.040981 24.875491 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008056 1.552346 24.715769 ( 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 -0.001693 3.112110 21.437927 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193446 4.650529 21.440621 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205052 3.142979 24.875765 ( 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 -0.002173 6.216842 21.457088 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193865 7.783286 21.440715 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.210566 6.213638 24.691012 ( 0.0000, 0.0000, 0.0000) 69 O 3.090150 6.217884 26.583655 ( 0.0000, 0.0000, 0.0000) 70 O 3.181366 3.146177 26.563123 ( 0.0000, 0.0000, 0.0000) 71 O 3.180661 -0.038783 26.560729 ( 0.0000, 0.0000, 0.0000) 72 O 1.990664 1.550640 24.672066 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.011068 7.757712 24.577255 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.011466 4.671729 24.575831 ( 0.0000, 0.0000, 1.1000) 75 H 2.139147 6.221156 26.846523 ( 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 15:15:17 -2.67 +inf -536.762742 3 1 -0.0000 iter: 2 15:16:21 -1.43 -1.69 -624.032694 34 1 -0.0000 iter: 3 15:17:24 -1.82 -1.21 -534.800643 34 1 -0.0000 iter: 4 15:18:29 -2.28 -1.88 -531.874911 4 1 -0.0000 iter: 5 15:19:33 -2.34 -2.29 -531.732817 3 1 -0.0000 iter: 6 15:20:37 -3.53 -2.28 -531.344459 3 1 -0.0000 iter: 7 15:21:42 -4.13 -2.96 -531.329847 3 1 -0.0000 iter: 8 15:22:46 -4.19 -3.12 -531.318614 3 1 -0.0000 iter: 9 15:23:50 -4.79 -3.27 -531.322616 3 1 -0.0000 iter: 10 15:24:54 -5.00 -3.12 -531.318087 3 1 -0.0000 iter: 11 15:25:58 -5.31 -3.29 -531.315582 2 1 -0.0000 iter: 12 15:27:03 -5.22 -3.50 -531.315100 3 1 -0.0000 iter: 13 15:28:07 -5.86 -3.56 -531.314790 3 1 -0.0000 iter: 14 15:29:12 -5.60 -3.62 -531.314929 3 1 -0.0000 iter: 15 15:30:16 -5.87 -3.51 -531.314380 2 1 -0.0000 iter: 16 15:31:20 -5.83 -3.74 -531.314282 3 1 -0.0000 iter: 17 15:32:25 -5.83 -3.65 -531.314003 2 1 -0.0000 iter: 18 15:33:29 -5.83 -3.83 -531.313762 3 1 -0.0000 iter: 19 15:34:34 -5.92 -3.95 -531.313652 2 1 -0.0000 iter: 20 15:35:38 -6.65 -4.02 -531.313635 2 1 -0.0000 Converged after 20 iterations. Dipole moment: (-64.137686, -52.198975, -0.372788) |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, 0.000001) 48 Ru ( 0.000000, 0.000000, 0.000000) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, 0.000001) 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, 0.000001) 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, -0.000000) 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, -0.000000) 74 Ni ( 0.000000, 0.000000, -0.000000) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +387.393226 Potential: -551.112639 External: +0.000000 XC: -392.047858 Entropy (-ST): -0.430313 Local: +24.668793 -------------------------- Free energy: -531.528791 Extrapolated: -531.313635 Dipole-layer corrected work functions: 5.704022, 6.835029 eV Spin contamination: 0.000012 electrons Fermi level: -6.26953 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.33808 0.26585 -6.33808 0.26585 0 344 -6.33689 0.26456 -6.33689 0.26456 0 345 -6.32769 0.25398 -6.32769 0.25398 0 346 -6.26097 0.15244 -6.26097 0.15244 1 343 -6.34918 0.27701 -6.34918 0.27702 1 344 -6.33177 0.25880 -6.33177 0.25880 1 345 -6.25752 0.14676 -6.25752 0.14676 1 346 -6.22504 0.09705 -6.22504 0.09705 No gap Forces in eV/Ang: 0 O -0.00021 0.04438 -0.34856 1 O -0.00590 -0.00642 0.47079 2 O -0.45708 -0.00016 -0.67842 3 O 0.45728 -0.00009 -0.68045 4 O 0.00211 -0.01102 0.00390 5 O -0.00059 0.07883 0.36085 6 O 0.01563 -0.00039 -0.05126 7 O -0.01890 -0.00035 -0.04186 8 O -0.01173 -0.00411 -0.01627 9 O 0.01972 -0.00445 -0.01119 10 O -0.02271 0.00132 0.00967 11 O 0.02754 0.00188 0.01096 12 O -0.00311 -0.02127 0.02481 13 O -0.08081 0.00722 -0.01040 14 O 0.00019 -0.04464 -0.34866 15 O -0.00640 0.00768 0.47071 16 O -0.46578 -0.00536 -0.68488 17 O 0.47021 -0.00249 -0.68577 18 O 0.00193 0.00850 0.00365 19 O -0.00070 -0.08160 0.36505 20 O -0.01746 -0.00740 -0.04420 21 O 0.01079 -0.01630 -0.04838 22 O -0.00691 -0.00191 -0.02376 23 O 0.00697 -0.00556 -0.01141 24 O 0.01132 0.01224 -0.00592 25 O -0.01079 -0.00450 -0.00599 26 O 0.00609 0.00990 0.02060 27 O 0.03842 0.01913 -0.00596 28 O -0.03554 0.01112 -0.02014 29 O 0.00184 -0.00070 -0.34380 30 O 0.00906 -0.00024 0.50096 31 O -0.46557 0.00550 -0.68495 32 O 0.47024 0.00254 -0.68583 33 O -0.00506 0.00163 -0.00844 34 O 0.00034 -0.00218 0.59646 35 O -0.01699 0.00633 -0.04490 36 O 0.00999 0.01501 -0.04968 37 O 0.01864 -0.00263 0.08780 38 O -0.02868 -0.00656 0.00476 39 O 0.00896 -0.01440 -0.00083 40 O -0.00231 0.00518 -0.00682 41 O 0.01709 -0.00209 -0.07533 42 O 0.01436 0.01484 0.00070 43 O -0.01348 -0.00782 -0.02214 44 O -0.00378 0.00503 1.37429 45 O -0.00383 -0.00467 1.37492 46 O 0.01379 -0.00024 1.36995 47 Ru -0.00151 0.01353 1.70682 48 Ru 0.01724 -0.00069 -2.30916 49 Ru 0.01733 -0.05690 0.35301 50 Ru 0.00707 -0.00077 -0.35473 51 Ru -0.01153 0.02397 -0.00678 52 Ru 0.01911 -0.00203 0.00389 53 Ru 0.06719 0.02168 -0.14224 54 Ru 0.07831 0.00344 -0.00580 55 Ru -0.00149 -0.01356 1.70698 56 Ru -0.01489 0.02196 -2.27517 57 Ru 0.01870 0.05461 0.35650 58 Ru 0.00332 0.07451 -0.33714 59 Ru -0.00542 -0.03486 0.01086 60 Ru -0.00592 -0.02211 0.01935 61 Ru 0.00378 -0.07374 -0.05293 62 Ru -0.00034 0.00001 1.72359 63 Ru -0.01553 -0.02159 -2.27509 64 Ru -0.00931 -0.00060 0.38066 65 Ru 0.00398 -0.07246 -0.33700 66 Ru 0.02592 0.01079 -0.03787 67 Ru -0.01503 0.02534 0.01860 68 Ru -0.08612 -0.02169 0.05865 69 O -0.02518 -0.00950 -0.09420 70 O -0.00050 -0.02096 0.06932 71 O 0.01893 0.00625 0.14698 72 O 0.03576 0.00670 -0.02209 73 Ni -0.02237 -0.05132 -0.00918 74 Ni -0.03326 0.04967 0.01314 75 H 0.01390 -0.00411 -0.04025 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu ONi O O O O O Ru Ru O O OOu O O Ru Ru O Ou O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu 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 3.198362 0.001876 20.167759 ( 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 -0.000864 0.035071 23.355797 ( 0.0000, 0.0000, 0.0000) 9 O 3.208455 0.018532 22.707471 ( 0.0000, 0.0000, 0.0000) 10 O 1.245508 1.553695 21.415398 ( 0.0000, 0.0000, 0.0000) 11 O 5.151055 1.553079 21.412331 ( 0.0000, 0.0000, 0.0000) 12 O 0.015801 0.069811 25.800071 ( 0.0000, 0.0000, 0.0000) 13 O 4.426436 1.551243 24.699286 ( 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 3.198598 3.105890 20.167946 ( 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 -0.001289 3.071637 23.356606 ( 0.0000, 0.0000, 0.0000) 23 O 3.209209 3.089105 22.706314 ( 0.0000, 0.0000, 0.0000) 24 O 1.248865 4.649183 21.419749 ( 0.0000, 0.0000, 0.0000) 25 O 5.145612 4.651357 21.416822 ( 0.0000, 0.0000, 0.0000) 26 O 0.019390 3.034005 25.800722 ( 0.0000, 0.0000, 0.0000) 27 O 4.431399 4.662250 24.603549 ( 0.0000, 0.0000, 0.0000) 28 O 1.979264 4.647929 24.556764 ( 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 3.192777 6.216966 20.174888 ( 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 -0.004302 6.215866 23.317952 ( 0.0000, 0.0000, 0.0000) 38 O 3.219822 6.217297 22.675468 ( 0.0000, 0.0000, 0.0000) 39 O 1.248971 7.784775 21.419067 ( 0.0000, 0.0000, 0.0000) 40 O 5.145415 7.782636 21.416891 ( 0.0000, 0.0000, 0.0000) 41 O 0.050060 6.212220 25.724835 ( 0.0000, 0.0000, 0.0000) 42 O 4.432811 7.762491 24.603278 ( 0.0000, 0.0000, 0.0000) 43 O 1.979987 7.779874 24.559025 ( 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 -0.001119 -0.004256 21.437915 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197772 1.553503 21.454532 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203748 -0.040539 24.875680 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009226 1.552063 24.716577 ( 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 -0.001493 3.111978 21.437913 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193208 4.650246 21.440944 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.204785 3.141950 24.876042 ( 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 -0.002258 6.216849 21.456890 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193435 7.783503 21.441070 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.210954 6.213292 24.691055 ( 0.0000, 0.0000, 0.0000) 69 O 3.090892 6.217423 26.581298 ( 0.0000, 0.0000, 0.0000) 70 O 3.182179 3.144991 26.564407 ( 0.0000, 0.0000, 0.0000) 71 O 3.181533 -0.037702 26.562838 ( 0.0000, 0.0000, 0.0000) 72 O 1.990351 1.551152 24.673585 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010566 7.756956 24.577142 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.010774 4.672165 24.575973 ( 0.0000, 0.0000, 1.1000) 75 H 2.140829 6.221223 26.845826 ( 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 15:38:04 -2.76 +inf -540.209734 3 1 -0.0000 iter: 2 15:39:08 -1.23 -1.59 -675.200065 37 1 -0.0000 iter: 3 15:40:13 -1.69 -1.11 -537.119540 36 1 +0.0000 iter: 4 15:41:17 -2.08 -1.74 -532.381327 4 1 +0.0000 iter: 5 15:42:21 -2.01 -2.16 -532.724506 3 1 -0.0000 iter: 6 15:43:25 -3.04 -2.00 -531.383599 3 1 -0.0000 iter: 7 15:44:29 -3.49 -2.81 -531.355442 3 1 +0.0000 iter: 8 15:45:33 -3.52 -2.94 -531.329232 3 1 +0.0000 iter: 9 15:46:38 -3.96 -3.04 -531.349356 3 1 +0.0000 iter: 10 15:47:42 -4.11 -2.90 -531.325543 3 1 +0.0000 iter: 11 15:48:46 -4.51 -3.12 -531.318967 3 1 +0.0000 iter: 12 15:49:50 -4.70 -3.46 -531.317862 3 1 +0.0000 iter: 13 15:50:55 -4.94 -3.55 -531.317154 3 1 +0.0000 iter: 14 15:51:59 -5.22 -3.58 -531.318644 2 1 +0.0000 iter: 15 15:53:03 -5.46 -3.39 -531.317160 3 1 +0.0000 iter: 16 15:54:07 -5.71 -3.54 -531.316781 3 1 +0.0000 iter: 17 15:55:12 -5.89 -3.57 -531.316518 2 1 +0.0000 iter: 18 15:56:17 -5.44 -3.65 -531.317822 3 1 +0.0000 iter: 19 15:57:21 -5.53 -3.43 -531.316272 3 1 +0.0000 iter: 20 15:58:25 -6.58 -3.64 -531.315905 2 1 +0.0000 iter: 21 15:59:28 -6.36 -3.77 -531.315567 3 1 +0.0000 iter: 22 16:00:33 -6.35 -3.91 -531.315437 2 1 +0.0000 iter: 23 16:01:37 -6.87 -4.03 -531.315566 2 1 +0.0000 Converged after 23 iterations. Dipole moment: (-64.115086, -52.281871, -0.373584) |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, 0.000000) 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, -0.000003) 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, 0.000001) 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, 0.000001) 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 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +387.609402 Potential: -551.381917 External: +0.000000 XC: -392.021257 Entropy (-ST): -0.430464 Local: +24.693438 -------------------------- Free energy: -531.530798 Extrapolated: -531.315566 Dipole-layer corrected work functions: 5.703506, 6.836927 eV Spin contamination: 0.000011 electrons Fermi level: -6.27022 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.33894 0.26604 -6.33894 0.26604 0 344 -6.33744 0.26440 -6.33744 0.26440 0 345 -6.32857 0.25420 -6.32857 0.25420 0 346 -6.26069 0.15083 -6.26068 0.15083 1 343 -6.34979 0.27694 -6.34979 0.27694 1 344 -6.33250 0.25884 -6.33250 0.25884 1 345 -6.25852 0.14726 -6.25852 0.14726 1 346 -6.22603 0.09746 -6.22603 0.09746 No gap Forces in eV/Ang: 0 O 0.00000 0.04306 -0.34859 1 O -0.00607 -0.00664 0.46956 2 O -0.45733 -0.00013 -0.67736 3 O 0.45766 -0.00008 -0.67936 4 O 0.00480 -0.01249 0.00945 5 O 0.00346 0.07518 0.36310 6 O 0.01326 -0.00067 -0.04767 7 O -0.01697 -0.00065 -0.03593 8 O -0.00939 0.01121 -0.00528 9 O 0.00689 -0.00783 -0.02251 10 O -0.01811 0.00006 -0.00186 11 O 0.03480 0.00506 0.00009 12 O 0.00110 -0.01542 0.02180 13 O -0.12498 -0.00730 0.00164 14 O 0.00040 -0.04378 -0.34871 15 O -0.00649 0.00801 0.46878 16 O -0.46599 -0.00539 -0.68373 17 O 0.47042 -0.00239 -0.68469 18 O 0.00304 0.01248 0.00635 19 O 0.00326 -0.07730 0.36413 20 O -0.01798 -0.00740 -0.04661 21 O 0.01152 -0.01782 -0.05068 22 O -0.01176 -0.02383 -0.02697 23 O 0.00096 -0.00151 -0.01183 24 O 0.00574 0.01978 -0.00218 25 O -0.01231 0.00146 0.00271 26 O 0.00032 0.00640 0.01295 27 O 0.08959 0.00180 -0.01053 28 O 0.01550 0.04301 -0.01655 29 O 0.00220 -0.00015 -0.34446 30 O 0.00931 -0.00015 0.49576 31 O -0.46589 0.00547 -0.68379 32 O 0.47049 0.00244 -0.68472 33 O -0.00392 0.00274 -0.02248 34 O -0.00257 -0.00264 0.59930 35 O -0.01758 0.00664 -0.04652 36 O 0.01081 0.01694 -0.05095 37 O 0.00906 0.00519 0.09201 38 O -0.00772 -0.00369 0.00819 39 O 0.00509 -0.02543 0.00381 40 O -0.00018 -0.00404 0.00030 41 O -0.00805 -0.01564 -0.08070 42 O 0.03909 0.05711 0.00311 43 O 0.00640 -0.03623 -0.01774 44 O -0.00378 0.00563 1.38093 45 O -0.00387 -0.00551 1.38165 46 O 0.01378 -0.00006 1.37711 47 Ru -0.00153 0.01325 1.70407 48 Ru 0.01713 -0.00055 -2.30657 49 Ru 0.01699 -0.05635 0.36201 50 Ru 0.00731 -0.00005 -0.35131 51 Ru -0.01084 0.00537 0.00483 52 Ru 0.00367 0.00552 0.00983 53 Ru 0.02739 -0.01309 -0.08016 54 Ru 0.02120 0.01188 0.00457 55 Ru -0.00155 -0.01323 1.70427 56 Ru -0.01494 0.02205 -2.27247 57 Ru 0.01815 0.05382 0.36317 58 Ru 0.00289 0.07260 -0.33205 59 Ru -0.00586 -0.01348 0.00670 60 Ru 0.00220 0.00082 0.01235 61 Ru 0.00722 -0.01517 -0.02482 62 Ru -0.00036 -0.00001 1.72172 63 Ru -0.01538 -0.02179 -2.27225 64 Ru -0.00860 -0.00079 0.38085 65 Ru 0.00348 -0.07127 -0.33267 66 Ru 0.01365 0.00735 -0.01562 67 Ru -0.00067 -0.00587 0.00951 68 Ru -0.05739 -0.00654 0.03174 69 O -0.03460 -0.00759 -0.08942 70 O 0.01154 -0.01269 0.06116 71 O 0.01520 0.00777 0.11690 72 O -0.02405 0.02853 -0.00029 73 Ni -0.00660 -0.02585 -0.00407 74 Ni -0.01536 0.02508 0.00648 75 H 0.00879 -0.00307 -0.02929 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O O Ru ONi O O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu 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 3.201604 -0.003323 20.172930 ( 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 -0.001983 0.037651 23.352819 ( 0.0000, 0.0000, 0.0000) 9 O 3.209044 0.017288 22.701975 ( 0.0000, 0.0000, 0.0000) 10 O 1.244736 1.553341 21.415832 ( 0.0000, 0.0000, 0.0000) 11 O 5.161127 1.554527 21.410062 ( 0.0000, 0.0000, 0.0000) 12 O 0.018104 0.063878 25.819859 ( 0.0000, 0.0000, 0.0000) 13 O 4.405978 1.547605 24.717060 ( 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 3.201644 3.110310 20.170656 ( 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 -0.002659 3.064625 23.349757 ( 0.0000, 0.0000, 0.0000) 23 O 3.206875 3.086245 22.705381 ( 0.0000, 0.0000, 0.0000) 24 O 1.250546 4.655889 21.420280 ( 0.0000, 0.0000, 0.0000) 25 O 5.142381 4.649540 21.416495 ( 0.0000, 0.0000, 0.0000) 26 O 0.023283 3.034808 25.816979 ( 0.0000, 0.0000, 0.0000) 27 O 4.441642 4.660514 24.605361 ( 0.0000, 0.0000, 0.0000) 28 O 1.981357 4.655086 24.550320 ( 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 3.190737 6.216985 20.166974 ( 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 -0.000846 6.214701 23.329283 ( 0.0000, 0.0000, 0.0000) 38 O 3.216254 6.216066 22.681243 ( 0.0000, 0.0000, 0.0000) 39 O 1.249737 7.777281 21.421434 ( 0.0000, 0.0000, 0.0000) 40 O 5.143843 7.783968 21.415473 ( 0.0000, 0.0000, 0.0000) 41 O 0.034382 6.208025 25.710853 ( 0.0000, 0.0000, 0.0000) 42 O 4.435419 7.776125 24.612254 ( 0.0000, 0.0000, 0.0000) 43 O 1.983628 7.773398 24.554611 ( 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 0.001277 -0.002300 21.432356 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.206262 1.551756 21.449062 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211772 -0.032571 24.872869 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028359 1.547842 24.722559 ( 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 0.001339 3.109634 21.437676 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190162 4.644869 21.443868 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.201427 3.126715 24.874363 ( 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 -0.002361 6.216904 21.452623 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.187694 7.788667 21.444608 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.214356 6.208523 24.692191 ( 0.0000, 0.0000, 0.0000) 69 O 3.094482 6.213212 26.556305 ( 0.0000, 0.0000, 0.0000) 70 O 3.187279 3.129957 26.573603 ( 0.0000, 0.0000, 0.0000) 71 O 3.189296 -0.025234 26.581759 ( 0.0000, 0.0000, 0.0000) 72 O 1.992144 1.554318 24.687556 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.003095 7.747481 24.575757 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.001245 4.678611 24.578285 ( 0.0000, 0.0000, 1.1000) 75 H 2.148147 6.219288 26.825401 ( 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 16:04:04 -1.58 +inf -552.900985 4 1 +0.0000 iter: 2 16:05:08 -0.91 -1.45 -774.157421 38 1 -0.0000 iter: 3 16:06:13 -1.27 -0.99 -542.697943 38 1 -0.0000 iter: 4 16:07:17 -1.64 -1.59 -532.788253 4 1 -0.0000 iter: 5 16:08:21 -1.72 -2.07 -532.655572 2 1 -0.0000 iter: 6 16:09:26 -2.59 -2.00 -531.431720 3 1 -0.0000 iter: 7 16:10:30 -2.87 -2.48 -531.441976 2 1 -0.0000 iter: 8 16:11:35 -3.07 -2.47 -531.308381 3 1 -0.0000 iter: 9 16:12:39 -3.40 -2.76 -531.294337 3 1 -0.0000 iter: 10 16:13:43 -3.50 -2.86 -531.287017 2 1 +0.0000 iter: 11 16:14:48 -3.73 -2.86 -531.277575 3 1 -0.0000 iter: 12 16:15:52 -4.10 -2.97 -531.275797 3 1 -0.0000 iter: 13 16:16:56 -4.45 -2.99 -531.274230 3 1 -0.0000 iter: 14 16:18:01 -4.53 -3.01 -531.271696 3 1 -0.0000 iter: 15 16:19:05 -4.20 -3.09 -531.309246 3 1 -0.0000 iter: 16 16:20:09 -4.49 -2.75 -531.271635 3 1 -0.0000 iter: 17 16:21:14 -4.81 -3.08 -531.267211 3 1 +0.0000 iter: 18 16:22:18 -4.65 -3.27 -531.265342 3 1 -0.0000 iter: 19 16:23:22 -4.86 -3.39 -531.264938 2 1 -0.0000 iter: 20 16:24:27 -5.23 -3.48 -531.265308 2 1 -0.0000 iter: 21 16:25:31 -5.07 -3.38 -531.264925 3 1 -0.0001 iter: 22 16:26:35 -5.15 -3.48 -531.264368 3 1 -0.0000 iter: 23 16:27:39 -5.59 -3.63 -531.264208 2 1 -0.0000 iter: 24 16:28:44 -5.77 -3.70 -531.264234 3 1 -0.0000 iter: 25 16:29:48 -5.98 -3.80 -531.264206 2 1 -0.0000 iter: 26 16:30:53 -6.20 -3.84 -531.264373 2 1 -0.0000 iter: 27 16:31:57 -6.26 -3.79 -531.264234 2 1 -0.0000 iter: 28 16:33:01 -6.36 -3.92 -531.264240 2 1 -0.0000 iter: 29 16:34:05 -6.41 -3.96 -531.264241 2 1 -0.0000 iter: 30 16:35:10 -6.39 -4.01 -531.264276 2 1 -0.0000 Converged after 30 iterations. Dipole moment: (-64.308740, -53.355221, -0.377621) |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, -0.000000) 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, 0.000001) 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, 0.000000) 52 Ru ( 0.000000, 0.000000, 0.000001) 53 Ru ( 0.000000, 0.000000, -0.000002) 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, 0.000001) 60 Ru ( 0.000000, 0.000000, 0.000000) 61 Ru ( 0.000000, 0.000000, -0.000001) 62 Ru ( 0.000000, 0.000000, 0.000001) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 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, -0.000001) 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 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +383.322373 Potential: -547.571426 External: +0.000000 XC: -391.530437 Entropy (-ST): -0.429465 Local: +24.729947 -------------------------- Free energy: -531.479009 Extrapolated: -531.264276 Dipole-layer corrected work functions: 5.711645, 6.857315 eV Spin contamination: 0.000011 electrons Fermi level: -6.28448 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.35611 0.26910 -6.35611 0.26910 0 344 -6.35329 0.26612 -6.35329 0.26612 0 345 -6.34333 0.25480 -6.34333 0.25480 0 346 -6.26986 0.14248 -6.26986 0.14248 1 343 -6.36483 0.27767 -6.36483 0.27767 1 344 -6.34507 0.25688 -6.34508 0.25688 1 345 -6.27160 0.14532 -6.27160 0.14532 1 346 -6.24275 0.10089 -6.24275 0.10089 No gap Forces in eV/Ang: 0 O 0.00007 0.03957 -0.34926 1 O -0.00841 -0.00635 0.47967 2 O -0.45520 0.00009 -0.69361 3 O 0.45712 -0.00041 -0.69571 4 O -0.00412 0.07597 -0.09751 5 O 0.02314 0.06601 0.33768 6 O 0.01056 -0.00352 -0.03415 7 O -0.01281 -0.00154 -0.02103 8 O 0.04638 -0.02908 0.10367 9 O -0.00581 0.05768 0.09989 10 O 0.12562 -0.00889 -0.04612 11 O -0.13591 -0.02143 -0.06637 12 O -0.00209 0.11446 -0.31372 13 O 0.59009 0.04072 -0.21333 14 O 0.00018 -0.04048 -0.34878 15 O -0.00831 0.00914 0.47862 16 O -0.46433 -0.00666 -0.70042 17 O 0.46905 -0.00074 -0.70224 18 O -0.00412 -0.07894 -0.06387 19 O 0.02279 -0.06664 0.36279 20 O -0.01197 -0.00842 -0.05810 21 O 0.00717 -0.02586 -0.05799 22 O 0.03735 0.03495 0.21562 23 O 0.01417 -0.01390 0.03473 24 O -0.06793 -0.08790 -0.01809 25 O 0.05955 0.00728 0.01341 26 O -0.02522 -0.10945 -0.29275 27 O -0.22851 -0.09725 0.03547 28 O 0.00509 -0.16074 0.06702 29 O 0.00279 0.00096 -0.34429 30 O 0.00984 -0.00014 0.50039 31 O -0.46509 0.00607 -0.70020 32 O 0.46886 0.00144 -0.70174 33 O 0.02484 0.00203 0.18040 34 O -0.00100 -0.00012 0.57987 35 O -0.01185 0.00924 -0.05613 36 O 0.00855 0.02544 -0.05450 37 O -0.02893 0.01643 -0.31939 38 O 0.05585 0.04299 -0.11783 39 O -0.06962 0.08269 -0.04114 40 O 0.01172 -0.01548 0.01361 41 O 0.06350 0.02832 0.20919 42 O -0.00402 -0.11085 -0.05015 43 O 0.03606 0.02720 0.06325 44 O -0.00314 0.00736 1.34128 45 O -0.00418 -0.00794 1.34249 46 O 0.01495 0.00009 1.33955 47 Ru -0.00120 0.01175 1.70718 48 Ru 0.01490 -0.00184 -2.33626 49 Ru 0.02458 -0.07310 0.35577 50 Ru -0.00169 0.01264 -0.38016 51 Ru -0.03738 -0.10526 0.10514 52 Ru -0.07066 0.06898 0.09630 53 Ru -0.15049 -0.33391 0.79244 54 Ru -0.45774 0.06577 0.20905 55 Ru -0.00124 -0.01145 1.70785 56 Ru -0.01553 0.02257 -2.30959 57 Ru 0.02341 0.06843 0.35179 58 Ru 0.00028 0.06518 -0.34662 59 Ru -0.03387 0.12047 -0.01906 60 Ru 0.05758 0.23534 -0.03490 61 Ru 0.06498 0.46010 0.39277 62 Ru -0.00058 -0.00018 1.72843 63 Ru -0.01456 -0.02079 -2.30797 64 Ru -0.00756 -0.00246 0.35477 65 Ru -0.00135 -0.07774 -0.35241 66 Ru -0.06856 -0.01521 0.18213 67 Ru 0.10662 -0.33204 -0.04562 68 Ru 0.02103 0.10647 -0.48620 69 O 0.01737 0.04052 0.45027 70 O -0.01045 0.10897 -0.37514 71 O -0.02972 -0.09537 -0.73098 72 O -0.09420 -0.07758 -0.13441 73 Ni 0.14454 0.22998 0.00740 74 Ni 0.17213 -0.22370 -0.07929 75 H -0.10648 -0.01213 0.03630 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu ONi O O O O O Ru Ru O O OOu O O Ru Ru O Ou O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu 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 3.199065 0.001143 20.168871 ( 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 -0.001235 0.036059 23.356000 ( 0.0000, 0.0000, 0.0000) 9 O 3.208552 0.018128 22.706278 ( 0.0000, 0.0000, 0.0000) 10 O 1.245471 1.553512 21.415231 ( 0.0000, 0.0000, 0.0000) 11 O 5.153014 1.553516 21.411736 ( 0.0000, 0.0000, 0.0000) 12 O 0.016038 0.069252 25.802652 ( 0.0000, 0.0000, 0.0000) 13 O 4.422168 1.550353 24.701820 ( 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 3.199167 3.106535 20.168569 ( 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 -0.001831 3.069788 23.355678 ( 0.0000, 0.0000, 0.0000) 23 O 3.208746 3.088995 22.705924 ( 0.0000, 0.0000, 0.0000) 24 O 1.248956 4.650367 21.419555 ( 0.0000, 0.0000, 0.0000) 25 O 5.145055 4.651596 21.416863 ( 0.0000, 0.0000, 0.0000) 26 O 0.019563 3.033962 25.802645 ( 0.0000, 0.0000, 0.0000) 27 O 4.435012 4.661667 24.603648 ( 0.0000, 0.0000, 0.0000) 28 O 1.980929 4.649700 24.556730 ( 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 3.192339 6.217076 20.173328 ( 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 -0.003252 6.215872 23.319648 ( 0.0000, 0.0000, 0.0000) 38 O 3.219267 6.217175 22.676518 ( 0.0000, 0.0000, 0.0000) 39 O 1.248891 7.783392 21.419377 ( 0.0000, 0.0000, 0.0000) 40 O 5.145163 7.782158 21.416863 ( 0.0000, 0.0000, 0.0000) 41 O 0.047387 6.210997 25.722058 ( 0.0000, 0.0000, 0.0000) 42 O 4.434397 7.765401 24.604397 ( 0.0000, 0.0000, 0.0000) 43 O 1.980806 7.777869 24.558960 ( 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 -0.001013 -0.004563 21.437895 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198577 1.553593 21.454593 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203948 -0.041210 24.877110 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009743 1.551921 24.718343 ( 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 -0.001197 3.112306 21.437994 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193150 4.650618 21.441375 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.204665 3.142007 24.876838 ( 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 -0.002609 6.216817 21.456951 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193196 7.782695 21.441563 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.211421 6.213083 24.690623 ( 0.0000, 0.0000, 0.0000) 69 O 3.091793 6.216710 26.578020 ( 0.0000, 0.0000, 0.0000) 70 O 3.183827 3.143023 26.566367 ( 0.0000, 0.0000, 0.0000) 71 O 3.183189 -0.035974 26.565504 ( 0.0000, 0.0000, 0.0000) 72 O 1.988952 1.552275 24.676196 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010067 7.756296 24.576955 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.009910 4.672251 24.576027 ( 0.0000, 0.0000, 1.1000) 75 H 2.143270 6.221313 26.844378 ( 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 16:37:37 -1.76 +inf -538.194330 3 1 -0.0000 iter: 2 16:38:42 -1.47 -1.71 -604.375213 37 1 -0.0000 iter: 3 16:39:46 -1.70 -1.28 -532.130918 35 1 -0.0000 iter: 4 16:40:51 -2.81 -2.15 -531.504062 3 1 -0.0000 iter: 5 16:41:55 -3.04 -2.50 -531.483536 3 1 -0.0000 iter: 6 16:42:59 -3.42 -2.49 -531.387395 3 1 -0.0000 iter: 7 16:44:04 -3.81 -2.65 -531.340009 3 1 -0.0000 iter: 8 16:45:08 -3.95 -2.93 -531.329003 3 1 -0.0000 iter: 9 16:46:13 -4.19 -3.02 -531.324987 3 1 -0.0000 iter: 10 16:47:17 -4.79 -3.09 -531.327850 3 1 -0.0000 iter: 11 16:48:22 -4.79 -3.01 -531.322151 3 1 -0.0000 iter: 12 16:49:26 -4.77 -3.15 -531.320692 2 1 -0.0000 iter: 13 16:50:31 -4.71 -3.22 -531.320400 2 1 -0.0000 iter: 14 16:51:35 -4.89 -3.21 -531.322370 3 1 -0.0000 iter: 15 16:52:40 -4.96 -3.15 -531.318769 2 1 -0.0000 iter: 16 16:53:44 -4.85 -3.36 -531.318002 3 1 -0.0000 iter: 17 16:54:48 -4.84 -3.47 -531.317453 3 1 -0.0000 iter: 18 16:55:53 -4.93 -3.53 -531.320757 3 1 -0.0000 iter: 19 16:56:57 -5.23 -3.24 -531.316909 3 1 -0.0000 iter: 20 16:58:01 -5.28 -3.64 -531.316629 2 1 -0.0000 iter: 21 16:59:06 -5.20 -3.73 -531.316526 2 1 -0.0000 iter: 22 17:00:10 -5.64 -3.73 -531.316932 2 1 -0.0000 iter: 23 17:01:14 -6.11 -3.59 -531.316476 2 1 -0.0000 iter: 24 17:02:19 -6.32 -3.74 -531.316414 2 1 -0.0000 iter: 25 17:03:24 -6.19 -3.79 -531.316374 2 1 -0.0000 iter: 26 17:04:28 -6.33 -3.80 -531.316469 2 1 +0.0000 iter: 27 17:05:33 -6.73 -3.77 -531.316332 2 1 +0.0000 iter: 28 17:06:37 -6.47 -3.85 -531.316298 2 1 +0.0000 iter: 29 17:07:42 -6.09 -3.92 -531.316272 2 1 +0.0000 iter: 30 17:08:46 -5.96 -3.99 -531.316471 2 1 +0.0000 iter: 31 17:09:51 -6.55 -3.83 -531.316272 2 1 +0.0000 iter: 32 17:10:55 -6.19 -3.99 -531.316276 2 1 +0.0000 iter: 33 17:11:59 -5.92 -4.17 -531.316292 2 1 +0.0000 iter: 34 17:13:04 -6.11 -4.18 -531.316371 2 1 -0.0000 Converged after 34 iterations. Dipole moment: (-64.020992, -52.332111, -0.368884) |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, 0.000000) 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, -0.000000) 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, 0.000000) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, -0.000000) 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, 0.000000) 74 Ni ( 0.000000, 0.000000, 0.000000) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +386.455614 Potential: -550.301438 External: +0.000000 XC: -391.967485 Entropy (-ST): -0.430367 Local: +24.712121 -------------------------- Free energy: -531.531554 Extrapolated: -531.316371 Dipole-layer corrected work functions: 5.710111, 6.829274 eV Spin contamination: 0.000004 electrons Fermi level: -6.26969 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.34022 0.26795 -6.34022 0.26795 0 344 -6.33739 0.26492 -6.33739 0.26492 0 345 -6.32817 0.25436 -6.32817 0.25436 0 346 -6.26231 0.15438 -6.26231 0.15438 1 343 -6.34990 0.27753 -6.34990 0.27753 1 344 -6.33060 0.25725 -6.33060 0.25725 1 345 -6.25612 0.14419 -6.25612 0.14419 1 346 -6.22485 0.09657 -6.22485 0.09656 No gap Forces in eV/Ang: 0 O 0.00053 0.04194 -0.35118 1 O -0.00632 -0.00721 0.47889 2 O -0.45142 -0.00013 -0.69300 3 O 0.45184 0.00002 -0.69505 4 O -0.00013 -0.00076 -0.00222 5 O 0.01128 0.07196 0.37122 6 O 0.01229 -0.00141 -0.04482 7 O -0.01733 -0.00134 -0.02666 8 O -0.00380 -0.00652 0.01862 9 O -0.00467 -0.02012 0.00243 10 O 0.00140 0.00074 -0.01889 11 O -0.00142 0.00182 -0.01425 12 O 0.00872 -0.00298 -0.00241 13 O -0.05079 -0.00646 0.01322 14 O 0.00096 -0.04323 -0.35260 15 O -0.00643 0.00852 0.47883 16 O -0.45976 -0.00529 -0.69901 17 O 0.46426 -0.00216 -0.69992 18 O -0.00172 0.00081 -0.00167 19 O 0.01171 -0.07198 0.36811 20 O -0.01320 -0.00781 -0.05563 21 O 0.00662 -0.02178 -0.05960 22 O -0.01447 0.00306 0.00913 23 O 0.00265 0.01530 0.01315 24 O 0.00722 0.00496 0.00325 25 O -0.00902 0.01150 0.00946 26 O -0.00441 0.00589 -0.00484 27 O -0.00381 -0.02204 -0.00633 28 O 0.03596 0.01039 -0.01779 29 O 0.00246 0.00061 -0.34759 30 O 0.00881 0.00018 0.50638 31 O -0.45983 0.00531 -0.69909 32 O 0.46441 0.00213 -0.69997 33 O 0.01005 -0.00019 -0.01035 34 O -0.00931 -0.00408 0.60373 35 O -0.01363 0.00774 -0.05417 36 O 0.00688 0.02172 -0.05847 37 O -0.01359 0.01117 0.01238 38 O 0.03003 -0.00192 0.00729 39 O 0.00842 -0.01041 0.00679 40 O -0.00113 -0.01535 0.00809 41 O -0.01274 -0.00532 0.00023 42 O -0.01581 0.06172 0.00042 43 O 0.02127 0.00829 -0.00963 44 O -0.00388 0.00670 1.34155 45 O -0.00387 -0.00712 1.34253 46 O 0.01365 0.00035 1.33934 47 Ru -0.00155 0.01284 1.70031 48 Ru 0.01645 -0.00034 -2.34160 49 Ru 0.01562 -0.05374 0.36048 50 Ru 0.00870 -0.00115 -0.36166 51 Ru -0.00075 -0.00570 0.00630 52 Ru -0.00840 0.00832 -0.01155 53 Ru -0.00257 -0.04361 -0.06996 54 Ru -0.03786 0.01089 -0.01134 55 Ru -0.00167 -0.01269 1.70047 56 Ru -0.01482 0.02328 -2.30796 57 Ru 0.01629 0.05109 0.35682 58 Ru 0.00305 0.07451 -0.34243 59 Ru -0.00105 -0.00252 -0.01051 60 Ru 0.00643 0.01285 0.00089 61 Ru 0.02291 0.04129 -0.01730 62 Ru -0.00033 -0.00012 1.71975 63 Ru -0.01497 -0.02323 -2.30751 64 Ru -0.00590 -0.00080 0.35151 65 Ru 0.00362 -0.07234 -0.34419 66 Ru -0.00371 0.00502 -0.00439 67 Ru 0.00954 -0.01993 -0.00386 68 Ru -0.01951 0.00653 -0.02814 69 O -0.02608 0.00496 -0.04323 70 O 0.00826 0.01448 0.02239 71 O -0.00555 -0.01566 0.08072 72 O -0.04773 0.01647 0.01935 73 Ni 0.00987 0.01737 -0.00404 74 Ni 0.00710 -0.01516 -0.00949 75 H -0.03391 -0.00737 -0.03128 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu ONi O O O O O Ru Ru O O OOu O O Ru Ru O Ou O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu 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 3.199144 0.001096 20.168991 ( 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 -0.001244 0.035955 23.356305 ( 0.0000, 0.0000, 0.0000) 9 O 3.208541 0.017873 22.706287 ( 0.0000, 0.0000, 0.0000) 10 O 1.245520 1.553506 21.415064 ( 0.0000, 0.0000, 0.0000) 11 O 5.153097 1.553559 21.411537 ( 0.0000, 0.0000, 0.0000) 12 O 0.016220 0.069205 25.802895 ( 0.0000, 0.0000, 0.0000) 13 O 4.421763 1.550250 24.702352 ( 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 3.199231 3.106549 20.168642 ( 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 -0.001945 3.069825 23.355842 ( 0.0000, 0.0000, 0.0000) 23 O 3.208736 3.089134 22.706067 ( 0.0000, 0.0000, 0.0000) 24 O 1.249091 4.650463 21.419588 ( 0.0000, 0.0000, 0.0000) 25 O 5.144912 4.651716 21.416934 ( 0.0000, 0.0000, 0.0000) 26 O 0.019653 3.034030 25.802870 ( 0.0000, 0.0000, 0.0000) 27 O 4.434811 4.661424 24.603631 ( 0.0000, 0.0000, 0.0000) 28 O 1.981266 4.649767 24.556515 ( 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 3.192414 6.217059 20.173114 ( 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 -0.003305 6.215965 23.319615 ( 0.0000, 0.0000, 0.0000) 38 O 3.219444 6.217127 22.676728 ( 0.0000, 0.0000, 0.0000) 39 O 1.249009 7.783241 21.419489 ( 0.0000, 0.0000, 0.0000) 40 O 5.145083 7.781982 21.416925 ( 0.0000, 0.0000, 0.0000) 41 O 0.046983 6.210898 25.721966 ( 0.0000, 0.0000, 0.0000) 42 O 4.434141 7.766107 24.604557 ( 0.0000, 0.0000, 0.0000) 43 O 1.981048 7.777945 24.558903 ( 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 -0.000931 -0.004531 21.437746 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198626 1.553605 21.454287 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204121 -0.041523 24.876844 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009951 1.551854 24.718399 ( 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 -0.001121 3.112191 21.437757 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193166 4.650609 21.441384 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.204903 3.142151 24.876938 ( 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 -0.002643 6.216851 21.456820 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193177 7.782646 21.441537 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.211220 6.213030 24.690317 ( 0.0000, 0.0000, 0.0000) 69 O 3.091773 6.216716 26.577340 ( 0.0000, 0.0000, 0.0000) 70 O 3.184012 3.142957 26.566490 ( 0.0000, 0.0000, 0.0000) 71 O 3.183290 -0.035989 26.566132 ( 0.0000, 0.0000, 0.0000) 72 O 1.988641 1.552397 24.676789 ( 0.0000, 0.0000, 0.0000) 73 Ni 0.010094 7.756403 24.576904 ( 0.0000, 0.0000, 1.1000) 74 Ni 0.009870 4.672150 24.575955 ( 0.0000, 0.0000, 1.1000) 75 H 2.143071 6.221197 26.843802 ( 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 17:15:30 -3.17 +inf -534.381882 4 1 +0.0000 iter: 2 17:16:35 -1.93 -1.87 -574.872773 3 1 +0.0000 iter: 3 17:17:40 -2.14 -1.35 -531.783659 4 1 +0.0000 iter: 4 17:18:44 -3.28 -2.26 -531.391786 3 1 +0.0000 iter: 5 17:19:49 -3.91 -2.69 -531.348980 3 1 +0.0000 iter: 6 17:20:53 -3.99 -2.92 -531.324800 3 1 +0.0000 iter: 7 17:21:57 -4.10 -3.32 -531.319605 2 1 +0.0000 iter: 8 17:23:02 -4.73 -3.42 -531.336777 3 1 +0.0000 iter: 9 17:24:06 -4.84 -2.94 -531.317624 3 1 +0.0000 iter: 10 17:25:10 -5.27 -3.68 -531.317190 2 1 +0.0000 iter: 11 17:26:14 -5.59 -3.78 -531.317110 2 1 +0.0000 iter: 12 17:27:18 -6.14 -3.87 -531.317169 2 1 +0.0000 iter: 13 17:28:22 -6.39 -3.82 -531.317125 2 1 +0.0000 iter: 14 17:29:26 -6.34 -3.81 -531.316942 2 1 +0.0000 iter: 15 17:30:31 -6.13 -4.01 -531.316760 2 1 +0.0000 Converged after 15 iterations. Dipole moment: (-64.013155, -52.277912, -0.371880) |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, -0.000000) 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, 0.000000) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, -0.000000) 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, 0.000000) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000000) 62 Ru ( 0.000000, 0.000000, 0.000000) 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, 0.000000) 74 Ni ( 0.000000, 0.000000, 0.000000) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2898519.016369) Kinetic: +387.217172 Potential: -551.019854 External: +0.000000 XC: -391.992568 Entropy (-ST): -0.429668 Local: +24.693323 -------------------------- Free energy: -531.531594 Extrapolated: -531.316760 Dipole-layer corrected work functions: 5.707213, 6.835466 eV Spin contamination: 0.000002 electrons Fermi level: -6.27134 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.34013 0.26611 -6.34013 0.26611 0 344 -6.33906 0.26495 -6.33906 0.26495 0 345 -6.33004 0.25462 -6.33004 0.25462 0 346 -6.26171 0.15067 -6.26171 0.15067 1 343 -6.35120 0.27721 -6.35120 0.27721 1 344 -6.33343 0.25862 -6.33343 0.25862 1 345 -6.25910 0.14637 -6.25910 0.14637 1 346 -6.22698 0.09723 -6.22698 0.09723 No gap Forces in eV/Ang: 0 O -0.00008 0.04239 -0.34402 1 O -0.00670 -0.00572 0.47656 2 O -0.45565 -0.00002 -0.68583 3 O 0.45620 -0.00004 -0.68809 4 O 0.00434 0.00066 -0.00393 5 O 0.00339 0.07179 0.36793 6 O 0.01346 -0.00093 -0.04678 7 O -0.01645 -0.00081 -0.03550 8 O -0.00329 -0.00951 0.00458 9 O 0.00333 0.00021 0.00393 10 O -0.00415 0.00032 -0.00263 11 O -0.00038 -0.00134 -0.00465 12 O -0.00367 0.00350 -0.04497 13 O 0.01622 -0.00102 -0.03285 14 O 0.00016 -0.04339 -0.34365 15 O -0.00692 0.00689 0.47673 16 O -0.46416 -0.00548 -0.69234 17 O 0.46863 -0.00209 -0.69337 18 O 0.00223 -0.00130 -0.00146 19 O 0.00392 -0.07388 0.37074 20 O -0.01591 -0.00837 -0.04620 21 O 0.00975 -0.01910 -0.04984 22 O -0.00407 0.00967 0.01176 23 O 0.00469 -0.00228 -0.00218 24 O 0.00330 -0.00363 -0.00383 25 O -0.00233 -0.00380 -0.00016 26 O -0.00490 -0.00179 -0.03731 27 O -0.02375 -0.01019 0.01476 28 O -0.00039 0.02683 0.01096 29 O 0.00222 0.00025 -0.34103 30 O 0.00958 0.00038 0.50157 31 O -0.46423 0.00538 -0.69226 32 O 0.46870 0.00214 -0.69319 33 O 0.00053 -0.00027 0.00483 34 O -0.00186 -0.00239 0.60090 35 O -0.01578 0.00772 -0.04641 36 O 0.00950 0.01841 -0.05009 37 O 0.00794 0.00326 0.02696 38 O 0.00408 0.00067 -0.00517 39 O 0.00117 0.00118 -0.00554 40 O -0.00057 0.00263 -0.00242 41 O 0.03013 -0.00473 -0.01472 42 O -0.01503 0.00907 0.00733 43 O 0.00193 -0.02395 0.00841 44 O -0.00373 0.00641 1.36396 45 O -0.00377 -0.00661 1.36474 46 O 0.01341 0.00012 1.36167 47 Ru -0.00155 0.01304 1.69667 48 Ru 0.01664 -0.00034 -2.31669 49 Ru 0.01955 -0.06030 0.36595 50 Ru 0.00524 0.00078 -0.34743 51 Ru -0.00833 0.00787 0.00362 52 Ru 0.00593 0.00252 0.01342 53 Ru 0.02179 0.01182 0.01685 54 Ru -0.02186 0.00468 0.01140 55 Ru -0.00152 -0.01305 1.69658 56 Ru -0.01494 0.02318 -2.28514 57 Ru 0.02013 0.05830 0.36440 58 Ru 0.00310 0.07232 -0.32760 59 Ru -0.00581 -0.01451 -0.00261 60 Ru -0.00458 -0.00133 -0.00358 61 Ru 0.00654 -0.01734 0.03501 62 Ru -0.00045 0.00004 1.71494 63 Ru -0.01495 -0.02313 -2.28427 64 Ru -0.01001 -0.00162 0.37527 65 Ru 0.00347 -0.07207 -0.32811 66 Ru 0.01634 0.00411 -0.01454 67 Ru -0.00249 -0.00035 -0.00561 68 Ru -0.02855 0.00149 -0.01318 69 O -0.01925 -0.00102 -0.00124 70 O 0.00499 0.00938 -0.00066 71 O 0.00202 -0.00906 0.02349 72 O -0.00016 0.00142 -0.02693 73 Ni 0.00751 -0.00928 0.00082 74 Ni 0.01339 0.01361 -0.00124 75 H -0.02778 -0.00712 -0.01676 Writing to Ni-AC-OH2-re-re-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 249.214 249.212 0.5% | Symmetrize density: 0.002 0.002 0.0% | Forces: 613.544 613.544 1.1% | Hamiltonian: 27.882 0.022 0.0% | Atomic: 0.020 0.019 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.023 0.023 0.0% | Communicate: 15.952 15.952 0.0% | Hartree integrate/restrict: 0.176 0.176 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 5.603 2.195 0.0% | Communicate bwd 0: 0.677 0.677 0.0% | Communicate bwd 1: 0.656 0.656 0.0% | Communicate fwd 0: 0.596 0.596 0.0% | Communicate fwd 1: 0.677 0.677 0.0% | fft: 0.384 0.384 0.0% | fft2: 0.417 0.417 0.0% | XC 3D grid: 6.060 6.060 0.0% | vbar: 0.026 0.026 0.0% | LCAO initialization: 10.744 1.153 0.0% | LCAO eigensolver: 2.696 0.004 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 1.722 1.722 0.0% | Orbital Layouts: 0.962 0.962 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.008 0.008 0.0% | LCAO to grid: 5.669 5.669 0.0% | Set positions (LCAO WFS): 1.225 0.896 0.0% | Basic WFS set positions: 0.003 0.003 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.120 0.120 0.0% | mktci: 0.205 0.205 0.0% | Redistribute: 0.048 0.048 0.0% | SCF-cycle: 50453.304 5333.821 10.0% |---| Davidson: 44254.652 7117.307 13.3% |----| Apply hamiltonian: 952.192 952.192 1.8% || Subspace diag: 6720.191 0.404 0.0% | calc_h_matrix: 2497.502 1736.552 3.2% || Apply hamiltonian: 760.949 760.949 1.4% || diagonalize: 385.048 385.048 0.7% | rotate_psi: 3837.236 3837.236 7.2% |--| calc. matrices: 17885.566 12674.952 23.7% |--------| Apply hamiltonian: 5210.614 5210.614 9.7% |---| diagonalize: 3875.817 3875.817 7.2% |--| rotate_psi: 7703.579 7703.579 14.4% |-----| Density: 105.035 0.023 0.0% | Atomic density matrices: 21.130 21.130 0.0% | Mix: 4.949 4.949 0.0% | Multipole moments: 0.542 0.542 0.0% | Pseudo density: 78.391 78.370 0.1% | Symmetrize density: 0.021 0.021 0.0% | Hamiltonian: 510.706 0.401 0.0% | Atomic: 0.380 0.374 0.0% | XC Correction: 0.006 0.006 0.0% | Calculate atomic Hamiltonians: 0.424 0.424 0.0% | Communicate: 287.613 287.613 0.5% | Hartree integrate/restrict: 3.295 3.295 0.0% | Poisson: 104.795 40.860 0.1% | Communicate bwd 0: 12.801 12.801 0.0% | Communicate bwd 1: 12.346 12.346 0.0% | Communicate fwd 0: 11.220 11.220 0.0% | Communicate fwd 1: 12.607 12.607 0.0% | fft: 7.181 7.181 0.0% | fft2: 7.779 7.779 0.0% | XC 3D grid: 113.334 113.334 0.2% | vbar: 0.464 0.464 0.0% | Orthonormalize: 249.090 0.033 0.0% | calc_s_matrix: 43.184 43.184 0.1% | inverse-cholesky: 107.197 107.197 0.2% | projections: 0.006 0.006 0.0% | rotate_psi_s: 98.670 98.670 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 2117.472 2117.472 4.0% |-| ------------------------------------------------------------------- Total: 53472.210 100.0% Memory usage: 491.98 MiB Date: Fri Sep 16 17:30:48 2022