___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node246.cluster Date: Thu Oct 20 02:52:14 2022 Arch: x86_64 Pid: 242370 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 40 Input parameters: convergence: {eigenstates: 1e-06} h: 0.2 kpts: [3 2 1] maxiter: 800 mixer: {backend: pulay, beta: 0.02, method: difference, nmaxold: 3, weight: 100.0} occupations: {name: fermi-dirac, width: 0.05} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} spinpol: True xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 Using partial waves for O as LCAO basis Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 Using partial waves for Ru as LCAO basis Ni-setup: name: Nickel id: 67af12844637c2bfa1919a3ee5b47106 Z: 28 valence: 16 core: 12 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ni.RPBE.gz compensation charges: gauss, rc=0.36, lmax=2 cutoffs: 2.14(filt), 1.98(core), valence states: energy radius 4s(2.00) -5.557 1.164 3p(6.00) -71.403 1.207 4p(0.00) -1.222 1.207 3d(8.00) -8.814 1.138 *s 21.654 1.164 *d 18.397 1.138 Using partial waves for Ni as LCAO basis H-setup: name: Hydrogen id: ea3f9156a1dc40d47a60fdce8f8bd75d Z: 1 valence: 1 core: 0 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/H.RPBE.gz compensation charges: gauss, rc=0.15, lmax=2 cutoffs: 0.85(filt), 0.53(core), valence states: energy radius 1s(1.00) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis Reference energy: -2814596.488686 Spin-polarized calculation. Magnetic moment: 3.300000 Occupation numbers: Fermi-Dirac: width=0.0500 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 1e-06 eV^2 Maximum number of iterations: 800 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: difference Backend: pulay Linear mixing parameter: 0.02 Mixing with 3 old densities Damping of long wave oscillations: 100 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 107.88 MiB Calculator: 437.70 MiB Density: 13.26 MiB Arrays: 4.20 MiB Localized functions: 7.89 MiB Mixer: 1.17 MiB Hamiltonian: 3.65 MiB Arrays: 3.12 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.53 MiB Wavefunctions: 420.80 MiB Arrays psit_nG: 293.20 MiB Eigensolver: 125.45 MiB Projections: 1.04 MiB Projectors: 1.11 MiB Total number of cores used: 40 Parallelization over k-points and spin: 2 Domain decomposition: 1 x 2 x 10 Number of atoms: 75 Number of atomic orbitals: 510 Number of bands in calculation: 417 Bands to converge: occupied states only Number of valence electrons: 685 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 417 bands from LCAO basis set H O ONi O O ORu O NiO O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.195228 0.002395 20.142165 ( 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 0.012418 0.101769 23.327124 ( 0.0000, 0.0000, 0.0000) 9 O 3.191155 0.008424 22.720858 ( 0.0000, 0.0000, 0.0000) 10 O 1.243441 1.573656 21.393629 ( 0.0000, 0.0000, 0.0000) 11 O 5.143147 1.572883 21.396667 ( 0.0000, 0.0000, 0.0000) 12 O 0.008953 0.066951 25.915699 ( 0.0000, 0.0000, 0.0000) 13 O 4.409288 1.482055 24.781183 ( 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 3.196171 3.116813 20.163827 ( 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 0.002656 3.069845 23.382105 ( 0.0000, 0.0000, 0.0000) 23 O 3.192800 3.102304 22.601925 ( 0.0000, 0.0000, 0.0000) 24 O 1.231335 4.673657 21.417103 ( 0.0000, 0.0000, 0.0000) 25 O 5.156275 4.674168 21.419490 ( 0.0000, 0.0000, 0.0000) 26 O -0.003153 3.049413 25.745666 ( 0.0000, 0.0000, 0.0000) 27 O 4.443115 4.654771 24.726686 ( 0.0000, 0.0000, 0.0000) 28 O 1.938059 4.679384 24.755850 ( 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 3.195533 6.225787 20.164019 ( 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 -0.001239 6.159190 23.398989 ( 0.0000, 0.0000, 0.0000) 38 O 3.195210 6.239234 22.587420 ( 0.0000, 0.0000, 0.0000) 39 O 1.241285 7.788577 21.430385 ( 0.0000, 0.0000, 0.0000) 40 O 5.148065 7.790097 21.429449 ( 0.0000, 0.0000, 0.0000) 41 O -0.149101 6.158356 26.029036 ( 0.0000, 0.0000, 0.0000) 42 O 4.423806 7.779318 24.740464 ( 0.0000, 0.0000, 0.0000) 43 O 1.988968 7.768625 24.763647 ( 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 -0.002595 0.023868 21.427660 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192043 1.519470 21.456809 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209140 -0.061566 25.112118 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.010747 1.449748 24.738702 ( 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 -0.005272 3.121201 21.418299 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193321 4.669824 21.419065 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.004269 4.637491 24.669279 ( 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 -0.003788 6.234722 21.460054 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193982 7.825311 21.459887 ( 0.0000, 0.0000, 0.0000) 68 O 3.214764 -0.053603 26.790165 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.201825 6.207037 24.549747 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.201442 3.112020 24.558845 ( 0.0000, 0.0000, 1.1000) 71 O 2.005683 1.490805 24.795132 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.018122 7.808806 24.701478 ( 0.0000, 0.0000, 1.1000) 73 O 0.721139 6.053688 27.180192 ( 0.0000, 0.0000, 0.0000) 74 H 0.121868 6.411219 27.868962 ( 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 02:53:32 +0.75 +inf -654.781231 3 1 +0.1324 iter: 2 02:54:32 -0.28 -1.00 -642.050452 36 1 +0.0669 iter: 3 02:55:32 -0.56 -1.01 -676.119136 4 1 +0.3153 iter: 4 02:56:32 -0.68 -0.99 -580.545505 36 1 +0.2400 iter: 5 02:57:32 -0.71 -1.12 -560.433358 30 1 +0.2523 iter: 6 02:58:32 -0.91 -1.18 -649.976511 36 1 +0.1134 iter: 7 02:59:32 -1.09 -1.09 -545.233291 37 1 +0.1700 iter: 8 03:00:32 -1.51 -1.25 -539.302290 35 1 +0.1077 iter: 9 03:01:32 -1.72 -1.32 -537.005524 4 1 +0.0658 iter: 10 03:02:32 -1.32 -1.35 -579.048561 35 1 +0.0068 iter: 11 03:03:32 -1.13 -1.22 -525.288282 4 1 +0.1119 iter: 12 03:04:32 -1.97 -1.51 -524.240886 3 1 +0.1464 iter: 13 03:05:32 -2.35 -1.54 -524.054884 4 1 +0.1760 iter: 14 03:06:32 -2.43 -1.55 -525.069456 3 1 +0.0932 iter: 15 03:07:32 -2.73 -1.54 -523.813047 4 1 +0.1985 iter: 16 03:08:32 -2.64 -1.58 -523.772514 3 1 +0.2255 iter: 17 03:09:32 -1.94 -1.61 -524.621438 37 1 +0.3059 iter: 18 03:10:32 -2.57 -1.73 -523.316686 3 1 +0.3126 iter: 19 03:11:32 -2.55 -1.81 -523.287589 3 1 +0.4569 iter: 20 03:12:32 -2.50 -1.90 -523.485615 4 1 +0.2528 iter: 21 03:13:32 -2.69 -2.05 -523.772618 3 1 +0.2602 iter: 22 03:14:32 -2.96 -2.03 -524.140495 3 1 +0.4275 iter: 23 03:15:31 -3.11 -1.98 -523.520447 3 1 +0.3588 iter: 24 03:16:31 -2.91 -2.19 -523.560085 3 1 +0.5511 iter: 25 03:17:31 -3.14 -2.20 -523.506552 3 1 +0.5468 iter: 26 03:18:28 -3.31 -2.19 -523.452875 2 1 +0.7727 iter: 27 03:19:24 -3.08 -2.24 -523.361434 3 1 +0.9123 iter: 28 03:20:20 -3.31 -2.27 -523.313416 3 1 +0.2526 iter: 29 03:21:17 -3.11 -2.29 -524.475595 4 1 +0.2039 iter: 30 03:22:14 -3.01 -1.96 -523.263023 3 1 +0.4619 iter: 31 03:23:11 -3.58 -2.35 -523.170058 2 1 +0.4859 iter: 32 03:24:09 -3.81 -2.46 -523.183862 3 1 +0.6572 iter: 33 03:25:06 -3.46 -2.45 -523.129400 4 1 +0.5868 iter: 34 03:26:03 -3.42 -2.61 -523.143922 3 1 +0.8963 iter: 35 03:27:00 -3.67 -2.63 -523.144276 3 1 +0.4906 iter: 36 03:27:58 -3.99 -2.65 -523.157151 3 1 +1.1724 iter: 37 03:28:55 -4.09 -2.72 -523.187315 3 1 +1.1694 iter: 38 03:29:53 -4.07 -2.74 -523.172248 3 1 +1.4214 iter: 39 03:30:50 -3.75 -2.80 -523.210644 3 1 +1.7606 iter: 40 03:31:48 -3.78 -2.82 -523.262621 3 1 +2.1715 iter: 41 03:32:45 -4.27 -2.81 -523.283705 3 1 +2.3572 iter: 42 03:33:42 -5.10 -2.78 -523.273409 3 1 +2.2717 iter: 43 03:34:39 -4.58 -2.80 -523.283260 3 1 +2.1825 iter: 44 03:35:36 -4.26 -2.80 -523.302494 3 1 +2.3654 iter: 45 03:36:34 -4.55 -2.75 -523.329660 3 1 +2.5075 iter: 46 03:37:32 -4.54 -2.65 -523.337607 3 1 +2.4724 iter: 47 03:38:29 -4.10 -2.66 -523.316714 3 1 +2.7597 iter: 48 03:39:27 -4.23 -2.79 -523.335400 3 1 +2.8696 iter: 49 03:40:25 -4.38 -2.79 -523.321709 3 1 +2.9067 iter: 50 03:41:22 -3.79 -2.81 -523.347411 3 1 +3.0886 iter: 51 03:42:20 -4.24 -2.91 -523.339344 3 1 +3.0808 iter: 52 03:43:17 -4.38 -2.93 -523.361461 3 1 +3.5250 iter: 53 03:44:14 -4.63 -2.83 -523.334217 2 1 +3.1324 iter: 54 03:45:11 -4.57 -2.96 -523.322895 3 1 +2.9017 iter: 55 03:46:08 -4.79 -2.97 -523.332213 3 1 +3.0705 iter: 56 03:47:05 -4.52 -2.99 -523.311963 3 1 +2.7537 iter: 57 03:48:02 -4.36 -3.04 -523.312234 3 1 +2.7300 iter: 58 03:48:59 -4.75 -3.05 -523.332743 3 1 +2.9317 iter: 59 03:49:56 -4.70 -2.97 -523.332515 3 1 +3.1499 iter: 60 03:50:54 -4.77 -3.09 -523.321208 2 1 +3.0129 iter: 61 03:51:51 -4.77 -3.12 -523.331420 3 1 +3.2326 iter: 62 03:52:49 -4.07 -3.11 -523.308274 2 1 +2.4059 iter: 63 03:53:46 -4.75 -3.11 -523.319166 2 1 +2.7234 iter: 64 03:54:44 -4.41 -3.08 -523.300642 3 1 +2.0693 iter: 65 03:55:41 -4.83 -3.13 -523.310797 2 1 +2.1547 iter: 66 03:56:39 -4.65 -3.14 -523.296070 3 1 +1.8924 iter: 67 03:57:36 -4.78 -3.16 -523.302492 3 1 +1.6912 iter: 68 03:58:34 -5.10 -3.16 -523.297439 3 1 +1.9952 iter: 69 03:59:31 -4.81 -3.20 -523.300218 3 1 +1.8425 iter: 70 04:00:30 -4.34 -3.28 -523.288881 3 1 +2.4148 iter: 71 04:01:28 -4.80 -3.47 -523.293697 3 1 +2.5120 iter: 72 04:02:26 -5.14 -3.49 -523.287051 3 1 +2.3866 iter: 73 04:03:22 -5.21 -3.40 -523.287220 3 1 +2.3177 iter: 74 04:04:19 -5.29 -3.64 -523.289129 2 1 +2.3366 iter: 75 04:05:16 -5.89 -3.67 -523.287528 2 1 +2.3464 iter: 76 04:06:13 -5.66 -3.70 -523.290060 2 1 +2.3929 iter: 77 04:07:10 -5.51 -3.75 -523.288273 2 1 +2.2934 iter: 78 04:08:08 -5.73 -3.78 -523.289873 2 1 +2.2727 iter: 79 04:09:06 -5.81 -3.78 -523.287842 3 1 +2.3175 iter: 80 04:10:04 -5.64 -3.36 -523.290656 2 1 +2.3282 iter: 81 04:11:02 -6.50 -3.77 -523.289885 2 1 +2.3231 iter: 82 04:12:00 -5.30 -3.83 -523.287251 2 1 +2.2620 iter: 83 04:12:58 -5.79 -3.85 -523.288559 2 1 +2.2425 iter: 84 04:13:56 -5.99 -3.82 -523.287451 3 1 +2.2223 iter: 85 04:14:54 -6.02 -3.62 -523.289651 2 1 +2.2247 iter: 86 04:15:53 -5.99 -3.77 -523.290399 3 1 +2.1688 iter: 87 04:16:51 -5.28 -3.82 -523.288021 3 1 +2.4048 iter: 88 04:17:50 -5.78 -3.84 -523.287953 2 1 +2.4483 iter: 89 04:18:49 -6.19 -3.89 -523.288114 2 1 +2.4600 iter: 90 04:19:48 -6.47 -3.89 -523.287806 2 1 +2.4630 iter: 91 04:20:47 -6.27 -3.88 -523.288401 2 1 +2.5203 iter: 92 04:21:45 -6.14 -3.86 -523.290586 2 1 +2.5401 iter: 93 04:22:44 -6.19 -3.63 -523.289340 2 1 +2.5735 iter: 94 04:23:43 -6.08 -3.86 -523.289748 2 1 +2.6267 iter: 95 04:24:42 -5.61 -3.91 -523.289533 2 1 +2.5748 iter: 96 04:25:41 -5.58 -3.94 -523.290325 2 1 +2.7154 iter: 97 04:26:39 -5.36 -3.74 -523.289907 2 1 +2.4896 iter: 98 04:27:38 -5.67 -3.92 -523.293427 2 1 +2.6499 iter: 99 04:28:37 -5.12 -3.87 -523.288941 2 1 +2.2782 iter: 100 04:29:35 -5.51 -3.83 -523.289660 2 1 +2.2961 iter: 101 04:30:34 -5.27 -3.90 -523.287493 2 1 +2.1977 iter: 102 04:31:33 -5.68 -3.79 -523.289235 2 1 +2.1380 iter: 103 04:32:31 -5.65 -3.89 -523.289285 2 1 +2.1931 iter: 104 04:33:30 -5.77 -3.91 -523.290875 2 1 +2.1113 iter: 105 04:34:29 -5.35 -3.91 -523.286936 2 1 +2.2984 iter: 106 04:35:27 -5.84 -3.56 -523.288428 2 1 +2.2834 iter: 107 04:36:26 -6.45 -3.93 -523.288324 2 1 +2.2605 iter: 108 04:37:25 -6.11 -3.99 -523.288472 2 1 +2.3498 iter: 109 04:38:23 -6.22 -4.00 -523.288519 2 1 +2.2721 Converged after 109 iterations. Dipole moment: (-55.743438, -53.617393, 0.079217) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.307872) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000282) 1 O ( 0.000000, 0.000000, -0.000604) 2 O ( 0.000000, 0.000000, 0.000319) 3 O ( 0.000000, 0.000000, 0.000475) 4 O ( 0.000000, 0.000000, -0.019119) 5 O ( 0.000000, 0.000000, 0.000844) 6 O ( 0.000000, 0.000000, 0.000078) 7 O ( 0.000000, 0.000000, 0.000019) 8 O ( 0.000000, 0.000000, 0.003048) 9 O ( 0.000000, 0.000000, -0.002158) 10 O ( 0.000000, 0.000000, 0.000266) 11 O ( 0.000000, 0.000000, 0.000659) 12 O ( 0.000000, 0.000000, 0.030140) 13 O ( 0.000000, 0.000000, 0.037427) 14 O ( 0.000000, 0.000000, 0.002100) 15 O ( 0.000000, 0.000000, -0.002225) 16 O ( 0.000000, 0.000000, 0.000144) 17 O ( 0.000000, 0.000000, 0.000045) 18 O ( 0.000000, 0.000000, -0.006638) 19 O ( 0.000000, 0.000000, -0.000082) 20 O ( 0.000000, 0.000000, -0.000650) 21 O ( 0.000000, 0.000000, -0.000642) 22 O ( 0.000000, 0.000000, 0.001999) 23 O ( 0.000000, 0.000000, 0.076674) 24 O ( 0.000000, 0.000000, -0.000988) 25 O ( 0.000000, 0.000000, -0.000829) 26 O ( 0.000000, 0.000000, 0.006981) 27 O ( 0.000000, 0.000000, 0.053830) 28 O ( 0.000000, 0.000000, 0.043091) 29 O ( 0.000000, 0.000000, -0.001292) 30 O ( 0.000000, 0.000000, -0.002817) 31 O ( 0.000000, 0.000000, -0.000395) 32 O ( 0.000000, 0.000000, -0.000273) 33 O ( 0.000000, 0.000000, -0.004819) 34 O ( 0.000000, 0.000000, -0.000370) 35 O ( 0.000000, 0.000000, -0.000046) 36 O ( 0.000000, 0.000000, -0.000194) 37 O ( 0.000000, 0.000000, 0.013446) 38 O ( 0.000000, 0.000000, 0.066827) 39 O ( 0.000000, 0.000000, 0.000867) 40 O ( 0.000000, 0.000000, 0.001130) 41 O ( 0.000000, 0.000000, 0.000050) 42 O ( 0.000000, 0.000000, 0.031785) 43 O ( 0.000000, 0.000000, 0.030778) 44 O ( 0.000000, 0.000000, -0.008576) 45 O ( 0.000000, 0.000000, -0.018117) 46 O ( 0.000000, 0.000000, -0.022087) 47 Ru ( 0.000000, 0.000000, -0.012189) 48 Ru ( 0.000000, 0.000000, -0.000299) 49 Ru ( 0.000000, 0.000000, -0.023529) 50 Ru ( 0.000000, 0.000000, 0.008550) 51 Ru ( 0.000000, 0.000000, -0.005794) 52 Ru ( 0.000000, 0.000000, -0.014946) 53 Ru ( 0.000000, 0.000000, -0.004549) 54 Ru ( 0.000000, 0.000000, 0.091020) 55 Ru ( 0.000000, 0.000000, 0.021066) 56 Ru ( 0.000000, 0.000000, -0.160061) 57 Ru ( 0.000000, 0.000000, -0.005639) 58 Ru ( 0.000000, 0.000000, -0.013535) 59 Ru ( 0.000000, 0.000000, -0.003140) 60 Ru ( 0.000000, 0.000000, -0.037836) 61 Ru ( 0.000000, 0.000000, -0.158181) 62 Ru ( 0.000000, 0.000000, 0.007786) 63 Ru ( 0.000000, 0.000000, -0.017786) 64 Ru ( 0.000000, 0.000000, -0.007755) 65 Ru ( 0.000000, 0.000000, -0.011143) 66 Ru ( 0.000000, 0.000000, 0.072226) 67 Ru ( 0.000000, 0.000000, -0.074813) 68 O ( 0.000000, 0.000000, -0.020281) 69 Ni ( 0.000000, 0.000000, 1.046346) 70 Ni ( 0.000000, 0.000000, 1.155565) 71 O ( 0.000000, 0.000000, 0.033472) 72 Ni ( 0.000000, 0.000000, 0.031507) 73 O ( 0.000000, 0.000000, 0.000038) 74 H ( 0.000000, 0.000000, 0.000036) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +393.516034 Potential: -548.317797 External: +0.000000 XC: -392.760469 Entropy (-ST): -0.475303 Local: +24.511364 -------------------------- Free energy: -523.526171 Extrapolated: -523.288519 Dipole-layer corrected work functions: 5.692207, 5.451870 eV Spin contamination: 0.895051 electrons Fermi level: -5.57204 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -5.73603 0.32124 -5.58918 0.19496 0 341 -5.61156 0.22931 -5.54791 0.12721 0 342 -5.60135 0.21416 -5.51488 0.08058 0 343 -5.55669 0.14128 -5.48572 0.05035 1 340 -5.67653 0.29664 -5.59001 0.19629 1 341 -5.64323 0.26865 -5.55121 0.13245 1 342 -5.61217 0.23018 -5.54007 0.11512 1 343 -5.56755 0.15919 -5.50501 0.06914 No gap Forces in eV/Ang: 0 O 0.00019 0.01495 -0.32082 1 O 0.00009 0.00489 0.47500 2 O -0.45271 -0.00805 -0.69052 3 O 0.45268 -0.00849 -0.69059 4 O -0.00216 0.01294 0.08865 5 O -0.01215 0.14451 0.53945 6 O 0.01859 0.03265 -0.06233 7 O -0.01990 0.03429 -0.06891 8 O 0.00549 -0.31107 0.05633 9 O -0.00226 0.00368 -0.01791 10 O 0.05245 0.03522 -0.01118 11 O -0.04642 0.02897 -0.01396 12 O 0.00973 -0.43308 -0.07894 13 O 0.03517 -0.02854 0.07761 14 O -0.00153 0.00988 -0.29359 15 O -0.00113 -0.02610 0.52038 16 O -0.46375 0.00154 -0.68509 17 O 0.46422 0.00078 -0.68594 18 O -0.00291 -0.01256 0.00221 19 O -0.00162 0.03988 0.19775 20 O -0.03312 0.00083 -0.04228 21 O 0.03370 0.00015 -0.04787 22 O -0.01867 -0.19733 0.08456 23 O -0.01040 -0.02086 -0.03023 24 O 0.00709 -0.02012 -0.01862 25 O -0.01478 -0.02228 -0.00613 26 O -0.01402 0.05632 0.09008 27 O -0.03202 -0.05148 0.11137 28 O -0.00491 -0.05132 0.01011 29 O -0.00399 -0.00285 -0.32278 30 O -0.00099 0.02443 0.52539 31 O -0.44658 0.00715 -0.69559 32 O 0.44843 0.00732 -0.69429 33 O -0.00012 0.00083 0.02875 34 O -0.01218 -0.06152 0.63217 35 O 0.01544 -0.01880 -0.07337 36 O -0.01665 -0.01952 -0.08058 37 O 0.01668 0.15005 0.18616 38 O 0.00953 -0.00893 -0.02840 39 O 0.01986 0.00245 -0.04621 40 O -0.02445 0.00104 -0.04950 41 O -0.02278 0.33594 0.06639 42 O 0.10155 0.07080 0.00233 43 O -0.07760 0.06597 0.00112 44 O 0.00012 0.00137 1.46823 45 O -0.00079 -0.00433 1.37862 46 O -0.00024 -0.00454 1.35901 47 Ru 0.00006 -0.00103 1.69059 48 Ru -0.00093 0.07467 -2.40818 49 Ru -0.00107 -0.01185 0.04813 50 Ru 0.00265 -0.01510 -0.39753 51 Ru -0.01567 -0.34795 0.19788 52 Ru 0.01472 0.07574 0.03405 53 Ru -0.00420 0.07240 -0.12554 54 Ru 0.02804 0.52984 -0.19378 55 Ru 0.00097 -0.00143 1.72197 56 Ru 0.00061 0.01959 -2.37661 57 Ru 0.00151 -0.01019 0.24932 58 Ru 0.00485 0.09089 -0.27452 59 Ru 0.00056 0.03555 -0.03423 60 Ru 0.00931 0.01029 0.01978 61 Ru 0.11066 -0.33190 -0.12743 62 Ru -0.00007 0.00402 1.72141 63 Ru -0.00187 -0.09264 -2.38851 64 Ru -0.00337 0.04092 0.27183 65 Ru 0.01454 -0.09353 -0.36016 66 Ru 0.00552 0.18139 -0.03435 67 Ru 0.00323 -0.04901 -0.01396 68 O 0.00365 -0.01068 0.09927 69 Ni -0.01480 -0.03697 -0.03292 70 Ni -0.00463 0.03340 0.00767 71 O -0.05460 -0.04057 0.06265 72 Ni -0.04039 0.18184 -0.17169 73 O -0.02871 -0.01789 -0.11490 74 H 0.03370 0.06129 0.00098 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu O NiO O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.195197 0.002580 20.143431 ( 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 0.012496 0.097325 23.327929 ( 0.0000, 0.0000, 0.0000) 9 O 3.191123 0.008476 22.720602 ( 0.0000, 0.0000, 0.0000) 10 O 1.244190 1.574159 21.393469 ( 0.0000, 0.0000, 0.0000) 11 O 5.142484 1.573297 21.396467 ( 0.0000, 0.0000, 0.0000) 12 O 0.009092 0.060764 25.914571 ( 0.0000, 0.0000, 0.0000) 13 O 4.409790 1.481648 24.782292 ( 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 3.196130 3.116633 20.163858 ( 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 0.002389 3.067026 23.383313 ( 0.0000, 0.0000, 0.0000) 23 O 3.192652 3.102006 22.601493 ( 0.0000, 0.0000, 0.0000) 24 O 1.231436 4.673369 21.416837 ( 0.0000, 0.0000, 0.0000) 25 O 5.156064 4.673849 21.419402 ( 0.0000, 0.0000, 0.0000) 26 O -0.003354 3.050217 25.746953 ( 0.0000, 0.0000, 0.0000) 27 O 4.442658 4.654035 24.728277 ( 0.0000, 0.0000, 0.0000) 28 O 1.937989 4.678651 24.755995 ( 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 3.195532 6.225799 20.164429 ( 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 -0.001001 6.161333 23.401649 ( 0.0000, 0.0000, 0.0000) 38 O 3.195346 6.239106 22.587014 ( 0.0000, 0.0000, 0.0000) 39 O 1.241569 7.788612 21.429725 ( 0.0000, 0.0000, 0.0000) 40 O 5.147716 7.790111 21.428742 ( 0.0000, 0.0000, 0.0000) 41 O -0.149426 6.163155 26.029985 ( 0.0000, 0.0000, 0.0000) 42 O 4.425257 7.780329 24.740497 ( 0.0000, 0.0000, 0.0000) 43 O 1.987859 7.769568 24.763663 ( 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 -0.002819 0.018898 21.430487 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192253 1.520552 21.457295 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209080 -0.060532 25.110325 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.011147 1.457317 24.735934 ( 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 -0.005264 3.121708 21.417809 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193454 4.669971 21.419348 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.005850 4.632749 24.667458 ( 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 -0.003709 6.237313 21.459563 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194028 7.824610 21.459688 ( 0.0000, 0.0000, 0.0000) 68 O 3.214816 -0.053756 26.791583 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.201614 6.206509 24.549277 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.201376 3.112497 24.558955 ( 0.0000, 0.0000, 1.1000) 71 O 2.004903 1.490226 24.796027 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.017545 7.811404 24.699025 ( 0.0000, 0.0000, 1.1000) 73 O 0.720729 6.053432 27.178550 ( 0.0000, 0.0000, 0.0000) 74 H 0.122349 6.412094 27.868976 ( 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 04:41:03 -2.80 +inf -524.132661 3 1 +2.3856 iter: 2 04:42:01 -2.30 -2.12 -536.435238 4 1 +2.2058 iter: 3 04:43:00 -2.51 -1.59 -523.405311 3 1 +2.2674 iter: 4 04:43:59 -3.24 -2.70 -523.331096 3 1 +2.2553 iter: 5 04:44:58 -3.61 -3.07 -523.310856 3 1 +2.2328 iter: 6 04:45:57 -4.59 -3.28 -523.316336 3 1 +2.2432 iter: 7 04:46:56 -4.57 -3.26 -523.309945 2 1 +2.2425 iter: 8 04:47:55 -5.05 -3.40 -523.308798 2 1 +2.2356 iter: 9 04:48:53 -5.29 -3.61 -523.309828 3 1 +2.1936 iter: 10 04:49:52 -5.42 -3.66 -523.312332 3 1 +2.2055 iter: 11 04:50:51 -4.97 -3.55 -523.307338 2 1 +2.1451 iter: 12 04:51:50 -5.02 -3.67 -523.308647 2 1 +2.0636 iter: 13 04:52:49 -5.75 -3.68 -523.308230 2 1 +2.0574 iter: 14 04:53:47 -5.37 -3.74 -523.310428 2 1 +1.9579 iter: 15 04:54:46 -5.31 -3.72 -523.310748 2 1 +1.9507 iter: 16 04:55:45 -5.35 -3.70 -523.313963 2 1 +1.8006 iter: 17 04:56:44 -4.98 -3.72 -523.312623 3 1 +1.9131 iter: 18 04:57:43 -5.00 -3.68 -523.316985 2 1 +1.6433 iter: 19 04:58:42 -4.79 -3.54 -523.316766 2 1 +1.9387 iter: 20 04:59:41 -4.84 -3.54 -523.321089 3 1 +1.5508 iter: 21 05:00:40 -4.75 -3.51 -523.338158 3 1 +1.8396 iter: 22 05:01:38 -4.86 -3.13 -523.332437 3 1 +1.5256 iter: 23 05:02:37 -4.38 -3.48 -523.336353 3 1 +2.3565 iter: 24 05:03:36 -4.46 -3.51 -523.350573 3 1 +1.8031 iter: 25 05:04:34 -3.98 -3.29 -523.368310 3 1 +3.1269 iter: 26 05:05:33 -4.13 -3.16 -523.401276 3 1 +2.5899 iter: 27 05:06:32 -3.97 -3.04 -523.398064 3 1 +3.7461 iter: 28 05:07:31 -4.13 -3.19 -523.454204 3 1 +3.7384 iter: 29 05:08:30 -4.18 -2.79 -523.459299 3 1 +3.9236 iter: 30 05:09:29 -4.31 -2.87 -523.479652 2 1 +4.0888 iter: 31 05:10:28 -4.02 -2.85 -523.650738 3 1 +4.3864 iter: 32 05:11:27 -3.99 -2.43 -523.463609 3 1 +4.3230 iter: 33 05:12:25 -4.18 -3.04 -523.466613 3 1 +4.5250 iter: 34 05:13:24 -4.07 -3.07 -523.444154 3 1 +4.0655 iter: 35 05:14:23 -4.24 -3.07 -523.497614 3 1 +4.5395 iter: 36 05:15:22 -4.42 -2.72 -523.448356 3 1 +4.2354 iter: 37 05:16:21 -4.61 -3.15 -523.453264 3 1 +4.3538 iter: 38 05:17:20 -4.48 -3.19 -523.460265 2 1 +4.5292 iter: 39 05:18:19 -4.63 -3.24 -523.459747 3 1 +4.5367 iter: 40 05:19:18 -4.45 -3.35 -523.474981 3 1 +4.8430 iter: 41 05:20:16 -4.64 -3.13 -523.462318 3 1 +4.5016 iter: 42 05:21:15 -4.99 -3.25 -523.461896 2 1 +4.6205 iter: 43 05:22:14 -5.01 -3.51 -523.464775 2 1 +4.6843 iter: 44 05:23:13 -5.04 -3.60 -523.461495 2 1 +4.7150 iter: 45 05:24:12 -4.61 -3.62 -523.475144 2 1 +4.8001 iter: 46 05:25:10 -4.43 -3.57 -523.486308 2 1 +4.9636 iter: 47 05:26:09 -5.38 -3.44 -523.480677 2 1 +4.9256 iter: 48 05:27:08 -4.59 -3.53 -523.501742 2 1 +5.1094 iter: 49 05:28:07 -5.11 -3.23 -523.501877 2 1 +5.1448 iter: 50 05:29:06 -4.77 -3.24 -523.516017 2 1 +5.0665 iter: 51 05:30:05 -4.78 -3.13 -523.509467 3 1 +5.0145 iter: 52 05:31:04 -4.81 -3.06 -523.511961 2 1 +5.1756 iter: 53 05:32:02 -4.90 -3.19 -523.516391 2 1 +5.2730 iter: 54 05:33:01 -4.91 -3.11 -523.508392 2 1 +5.1571 iter: 55 05:34:00 -4.73 -3.27 -523.509898 2 1 +5.0974 iter: 56 05:34:59 -4.55 -3.24 -523.514498 2 1 +5.0840 iter: 57 05:35:57 -4.56 -3.22 -523.544914 3 1 +5.1904 iter: 58 05:36:56 -4.51 -2.95 -523.535161 3 1 +5.2610 iter: 59 05:37:55 -4.39 -2.95 -523.515240 2 1 +5.1567 iter: 60 05:38:54 -4.46 -3.24 -523.512263 2 1 +5.0900 iter: 61 05:39:53 -4.87 -3.31 -523.511483 2 1 +5.1008 iter: 62 05:40:51 -4.89 -3.37 -523.511511 2 1 +5.0471 iter: 63 05:41:50 -5.28 -3.45 -523.512810 2 1 +5.1070 iter: 64 05:42:49 -5.51 -3.35 -523.512679 2 1 +5.0675 iter: 65 05:43:48 -5.50 -3.42 -523.513037 2 1 +5.0318 iter: 66 05:44:47 -5.44 -3.46 -523.512812 2 1 +4.9961 iter: 67 05:45:45 -5.48 -3.50 -523.514655 2 1 +5.0125 iter: 68 05:46:44 -6.18 -3.41 -523.514129 2 1 +5.0062 iter: 69 05:47:43 -6.03 -3.46 -523.514696 2 1 +5.0045 iter: 70 05:48:41 -5.90 -3.46 -523.514363 2 1 +5.0093 iter: 71 05:49:40 -5.40 -3.44 -523.516694 2 1 +4.8966 iter: 72 05:50:38 -5.38 -3.28 -523.514815 2 1 +5.0093 iter: 73 05:51:37 -5.56 -3.48 -523.515810 2 1 +5.0258 iter: 74 05:52:36 -5.41 -3.44 -523.514698 2 1 +4.9687 iter: 75 05:53:35 -5.25 -3.46 -523.518188 2 1 +4.7990 iter: 76 05:54:33 -5.39 -3.20 -523.514487 2 1 +4.9306 iter: 77 05:55:32 -5.99 -3.51 -523.514394 2 1 +4.9060 iter: 78 05:56:31 -5.61 -3.55 -523.514463 2 1 +4.8857 iter: 79 05:57:29 -5.55 -3.64 -523.514787 2 1 +4.8879 iter: 80 05:58:28 -5.67 -3.67 -523.515075 2 1 +4.8252 iter: 81 05:59:26 -5.74 -3.55 -523.514503 2 1 +4.8686 iter: 82 06:00:25 -6.08 -3.88 -523.514470 2 1 +4.8529 iter: 83 06:01:24 -6.66 -4.00 -523.514336 2 1 +4.8488 iter: 84 06:02:23 -6.17 -4.05 -523.515345 2 1 +4.8671 Converged after 84 iterations. Dipole moment: (-55.689630, -52.945055, 0.019624) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.871756) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011733) 1 O ( 0.000000, 0.000000, 0.016511) 2 O ( 0.000000, 0.000000, -0.013840) 3 O ( 0.000000, 0.000000, -0.013678) 4 O ( 0.000000, 0.000000, -0.017709) 5 O ( 0.000000, 0.000000, 0.003422) 6 O ( 0.000000, 0.000000, -0.001182) 7 O ( 0.000000, 0.000000, -0.001564) 8 O ( 0.000000, 0.000000, 0.040449) 9 O ( 0.000000, 0.000000, -0.009513) 10 O ( 0.000000, 0.000000, -0.000130) 11 O ( 0.000000, 0.000000, -0.000356) 12 O ( 0.000000, 0.000000, 0.251261) 13 O ( 0.000000, 0.000000, 0.046848) 14 O ( 0.000000, 0.000000, -0.003216) 15 O ( 0.000000, 0.000000, 0.010197) 16 O ( 0.000000, 0.000000, -0.004890) 17 O ( 0.000000, 0.000000, -0.005144) 18 O ( 0.000000, 0.000000, -0.006831) 19 O ( 0.000000, 0.000000, 0.008073) 20 O ( 0.000000, 0.000000, 0.000378) 21 O ( 0.000000, 0.000000, -0.000056) 22 O ( 0.000000, 0.000000, -0.022857) 23 O ( 0.000000, 0.000000, 0.078766) 24 O ( 0.000000, 0.000000, -0.002984) 25 O ( 0.000000, 0.000000, -0.000832) 26 O ( 0.000000, 0.000000, 0.051068) 27 O ( 0.000000, 0.000000, 0.074722) 28 O ( 0.000000, 0.000000, 0.051518) 29 O ( 0.000000, 0.000000, -0.016604) 30 O ( 0.000000, 0.000000, 0.009796) 31 O ( 0.000000, 0.000000, -0.020127) 32 O ( 0.000000, 0.000000, -0.020076) 33 O ( 0.000000, 0.000000, -0.005693) 34 O ( 0.000000, 0.000000, -0.000205) 35 O ( 0.000000, 0.000000, -0.001105) 36 O ( 0.000000, 0.000000, -0.001643) 37 O ( 0.000000, 0.000000, 0.021830) 38 O ( 0.000000, 0.000000, 0.064594) 39 O ( 0.000000, 0.000000, 0.000422) 40 O ( 0.000000, 0.000000, 0.001377) 41 O ( 0.000000, 0.000000, 0.051755) 42 O ( 0.000000, 0.000000, 0.039207) 43 O ( 0.000000, 0.000000, 0.043510) 44 O ( 0.000000, 0.000000, 0.164821) 45 O ( 0.000000, 0.000000, 0.020894) 46 O ( 0.000000, 0.000000, 0.019280) 47 Ru ( 0.000000, 0.000000, -0.459466) 48 Ru ( 0.000000, 0.000000, 0.712518) 49 Ru ( 0.000000, 0.000000, -0.105490) 50 Ru ( 0.000000, 0.000000, 0.061691) 51 Ru ( 0.000000, 0.000000, -0.202901) 52 Ru ( 0.000000, 0.000000, 0.063781) 53 Ru ( 0.000000, 0.000000, -0.013592) 54 Ru ( 0.000000, 0.000000, 0.757936) 55 Ru ( 0.000000, 0.000000, 0.039048) 56 Ru ( 0.000000, 0.000000, -0.583681) 57 Ru ( 0.000000, 0.000000, -0.026980) 58 Ru ( 0.000000, 0.000000, -0.035715) 59 Ru ( 0.000000, 0.000000, -0.087403) 60 Ru ( 0.000000, 0.000000, -0.058087) 61 Ru ( 0.000000, 0.000000, -0.309102) 62 Ru ( 0.000000, 0.000000, -0.126655) 63 Ru ( 0.000000, 0.000000, 0.727728) 64 Ru ( 0.000000, 0.000000, -0.013978) 65 Ru ( 0.000000, 0.000000, 0.031062) 66 Ru ( 0.000000, 0.000000, 0.068197) 67 Ru ( 0.000000, 0.000000, -0.093997) 68 O ( 0.000000, 0.000000, -0.014454) 69 Ni ( 0.000000, 0.000000, 1.062564) 70 Ni ( 0.000000, 0.000000, 1.171559) 71 O ( 0.000000, 0.000000, 0.042299) 72 Ni ( 0.000000, 0.000000, 1.011888) 73 O ( 0.000000, 0.000000, 0.007458) 74 H ( 0.000000, 0.000000, 0.000081) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +398.207972 Potential: -551.837105 External: +0.000000 XC: -394.215783 Entropy (-ST): -0.423007 Local: +24.541074 -------------------------- Free energy: -523.726849 Extrapolated: -523.515345 Dipole-layer corrected work functions: 5.665356, 5.605817 eV Spin contamination: 2.694200 electrons Fermi level: -5.63559 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -5.81924 0.32508 -5.61030 0.12540 0 341 -5.74632 0.30052 -5.57787 0.07990 0 342 -5.71179 0.27371 -5.57308 0.07423 0 343 -5.68899 0.24807 -5.49243 0.01800 1 340 -5.77327 0.31337 -5.63513 0.16591 1 341 -5.75260 0.30405 -5.57256 0.07363 1 342 -5.71531 0.27709 -5.51195 0.02593 1 343 -5.68020 0.23646 -5.43069 0.00544 No gap Forces in eV/Ang: 0 O -0.00020 0.01312 -0.29196 1 O 0.00058 -0.00158 0.56365 2 O -0.46711 -0.02347 -0.69049 3 O 0.46603 -0.02483 -0.68998 4 O -0.00132 0.00917 0.02232 5 O -0.01070 0.02150 0.48163 6 O 0.02217 0.02307 -0.07981 7 O -0.02331 0.02471 -0.08782 8 O -0.00337 0.05910 0.12849 9 O 0.00273 -0.01069 0.01472 10 O -0.00679 -0.02406 0.00022 11 O 0.01295 -0.02171 -0.00530 12 O 0.01764 0.08886 -0.00985 13 O -0.08588 0.06354 -0.05736 14 O -0.00153 0.00854 -0.32304 15 O -0.00063 0.02712 0.42277 16 O -0.54985 0.00099 -0.68301 17 O 0.54802 0.00138 -0.68143 18 O -0.00284 0.00857 -0.02929 19 O -0.00292 0.05214 0.24841 20 O -0.05900 0.00658 -0.08168 21 O 0.05768 0.00395 -0.08770 22 O 0.02042 0.02067 -0.08750 23 O -0.00943 0.00332 -0.01662 24 O -0.01739 -0.00079 -0.00949 25 O 0.01113 0.00189 -0.00530 26 O 0.00035 -0.06372 0.09548 27 O 0.02675 -0.06838 -0.04599 28 O -0.04258 -0.06185 -0.07106 29 O -0.00607 -0.00243 -0.36248 30 O 0.00128 -0.02641 0.41452 31 O -0.45262 0.02393 -0.69189 32 O 0.45423 0.02297 -0.69089 33 O 0.00061 -0.00916 -0.00626 34 O -0.01050 -0.00094 0.61139 35 O 0.03478 -0.01272 -0.09069 36 O -0.03606 -0.01224 -0.09782 37 O 0.01357 0.00921 0.06798 38 O 0.00284 -0.00500 -0.00950 39 O 0.02119 -0.00889 -0.00609 40 O -0.01408 -0.01347 -0.00124 41 O 0.00870 -0.06349 -0.06734 42 O 0.02110 0.04940 -0.01086 43 O -0.01624 0.04206 -0.00136 44 O -0.00026 -0.01250 1.36406 45 O 0.00026 -0.01925 1.42408 46 O 0.00029 0.01969 1.40938 47 Ru -0.00027 0.00584 1.59768 48 Ru 0.00085 0.04284 -2.45621 49 Ru -0.00207 -0.00647 0.15209 50 Ru 0.00860 0.01072 -0.37840 51 Ru -0.00672 0.09465 -0.06136 52 Ru 0.00422 0.03944 -0.01986 53 Ru 0.00192 -0.07420 0.14862 54 Ru -0.02509 -0.20476 0.03989 55 Ru 0.00023 -0.00051 1.69507 56 Ru -0.00074 0.01335 -2.34372 57 Ru 0.00165 -0.03560 0.38294 58 Ru 0.00787 0.06199 -0.26769 59 Ru -0.00525 -0.05362 -0.05271 60 Ru 0.01343 -0.02819 -0.00279 61 Ru -0.04753 0.18452 0.08081 62 Ru 0.00127 -0.00288 1.68763 63 Ru -0.00233 -0.05208 -2.46142 64 Ru -0.00503 0.05716 0.40316 65 Ru 0.01163 -0.07283 -0.33534 66 Ru -0.00738 -0.05057 -0.01920 67 Ru -0.00654 -0.00477 -0.02971 68 O 0.00568 -0.01116 -0.12518 69 Ni -0.00158 0.03683 0.02620 70 Ni -0.00314 -0.00869 0.05206 71 O 0.07249 0.04146 -0.06147 72 Ni -0.01092 -0.05576 -0.06183 73 O -0.02134 0.02740 0.06030 74 H 0.08179 0.00201 -0.03016 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu O NiO O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.195180 0.002701 20.143802 ( 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 0.012465 0.097586 23.329462 ( 0.0000, 0.0000, 0.0000) 9 O 3.191151 0.008360 22.720746 ( 0.0000, 0.0000, 0.0000) 10 O 1.244182 1.573932 21.393457 ( 0.0000, 0.0000, 0.0000) 11 O 5.142570 1.573089 21.396389 ( 0.0000, 0.0000, 0.0000) 12 O 0.009305 0.061202 25.914355 ( 0.0000, 0.0000, 0.0000) 13 O 4.408862 1.482331 24.781743 ( 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 3.196093 3.116714 20.163529 ( 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 0.002596 3.067001 23.382432 ( 0.0000, 0.0000, 0.0000) 23 O 3.192531 3.102017 22.601265 ( 0.0000, 0.0000, 0.0000) 24 O 1.231248 4.673334 21.416704 ( 0.0000, 0.0000, 0.0000) 25 O 5.156171 4.673841 21.419334 ( 0.0000, 0.0000, 0.0000) 26 O -0.003368 3.049568 25.748155 ( 0.0000, 0.0000, 0.0000) 27 O 4.442919 4.653191 24.727902 ( 0.0000, 0.0000, 0.0000) 28 O 1.937500 4.677881 24.755201 ( 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 3.195538 6.225696 20.164396 ( 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 -0.000825 6.161636 23.402666 ( 0.0000, 0.0000, 0.0000) 38 O 3.195390 6.239038 22.586869 ( 0.0000, 0.0000, 0.0000) 39 O 1.241835 7.788514 21.429595 ( 0.0000, 0.0000, 0.0000) 40 O 5.147523 7.789960 21.428662 ( 0.0000, 0.0000, 0.0000) 41 O -0.149357 6.162877 26.029308 ( 0.0000, 0.0000, 0.0000) 42 O 4.425630 7.780983 24.740377 ( 0.0000, 0.0000, 0.0000) 43 O 1.987572 7.770132 24.763649 ( 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 -0.002916 0.019514 21.430051 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192320 1.521100 21.457115 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209097 -0.061279 25.111846 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.010899 1.455691 24.736131 ( 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 -0.005322 3.121147 21.417166 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193618 4.669665 21.419342 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.005456 4.634407 24.668208 ( 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 -0.003786 6.236978 21.459300 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193958 7.824492 21.459332 ( 0.0000, 0.0000, 0.0000) 68 O 3.214885 -0.053897 26.790293 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.201577 6.206878 24.549531 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.201334 3.112442 24.559556 ( 0.0000, 0.0000, 1.1000) 71 O 2.005654 1.490643 24.795412 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.017368 7.811011 24.698097 ( 0.0000, 0.0000, 1.1000) 73 O 0.720449 6.053720 27.179083 ( 0.0000, 0.0000, 0.0000) 74 H 0.123322 6.412198 27.868635 ( 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 06:04:53 -2.42 +inf -537.895694 4 1 +3.8671 iter: 2 06:05:52 -1.25 -1.56 -643.161574 36 1 +0.4205 iter: 3 06:06:51 -1.68 -1.19 -525.619351 37 1 +2.3595 iter: 4 06:07:49 -1.97 -1.94 -523.680788 3 1 +2.2024 iter: 5 06:08:48 -2.65 -2.34 -523.641362 3 1 +2.3437 iter: 6 06:09:47 -3.38 -2.39 -523.482514 3 1 +2.8884 iter: 7 06:10:45 -3.61 -2.57 -523.397672 3 1 +3.7129 iter: 8 06:11:44 -4.01 -2.75 -523.409821 3 1 +3.3108 iter: 9 06:12:43 -3.96 -2.77 -523.382515 3 1 +3.9135 iter: 10 06:13:42 -4.18 -3.01 -523.353637 2 1 +3.5385 iter: 11 06:14:41 -4.04 -3.03 -523.373407 3 1 +3.3914 iter: 12 06:15:39 -3.93 -3.10 -523.444816 2 1 +3.8501 iter: 13 06:16:38 -4.11 -2.85 -523.370151 2 1 +3.5502 iter: 14 06:17:37 -4.39 -3.12 -523.409119 3 1 +4.0386 iter: 15 06:18:36 -4.48 -3.19 -523.424776 2 1 +4.3102 iter: 16 06:19:35 -4.10 -3.25 -523.367653 2 1 +3.1573 iter: 17 06:20:33 -4.05 -3.03 -523.359932 2 1 +2.6411 iter: 18 06:21:32 -4.37 -3.00 -523.379239 2 1 +2.7432 iter: 19 06:22:31 -4.56 -3.08 -523.399293 2 1 +3.1503 iter: 20 06:23:30 -4.65 -2.92 -523.379407 2 1 +2.7631 iter: 21 06:24:29 -4.32 -3.16 -523.381186 3 1 +2.4808 iter: 22 06:25:28 -3.99 -3.20 -523.400067 2 1 +3.3270 iter: 23 06:26:26 -4.20 -3.28 -523.422287 2 1 +3.4892 iter: 24 06:27:25 -3.82 -3.31 -523.488471 2 1 +3.9765 iter: 25 06:28:25 -4.31 -2.94 -523.448219 2 1 +3.7145 iter: 26 06:29:23 -5.02 -3.28 -523.459362 2 1 +3.8372 iter: 27 06:30:22 -5.21 -3.26 -523.456893 2 1 +3.7877 iter: 28 06:31:21 -4.70 -3.18 -523.465565 2 1 +3.6895 iter: 29 06:32:20 -4.41 -3.18 -523.491099 2 1 +3.5336 iter: 30 06:33:19 -4.38 -2.95 -523.489738 2 1 +3.5864 iter: 31 06:34:18 -4.46 -3.09 -523.499238 2 1 +3.6297 iter: 32 06:35:16 -4.66 -3.08 -523.485556 2 1 +3.6712 iter: 33 06:36:15 -4.34 -3.07 -523.502958 2 1 +3.5356 iter: 34 06:37:14 -4.51 -2.96 -523.497127 2 1 +3.6245 iter: 35 06:38:13 -4.77 -3.12 -523.501955 2 1 +3.6537 iter: 36 06:39:12 -4.64 -3.10 -523.505723 2 1 +3.7599 iter: 37 06:40:10 -4.56 -3.15 -523.504017 2 1 +3.8812 iter: 38 06:41:09 -4.97 -3.23 -523.513046 2 1 +3.7224 iter: 39 06:42:08 -4.77 -3.02 -523.506139 2 1 +3.9022 iter: 40 06:43:06 -4.99 -3.26 -523.505329 2 1 +3.9212 iter: 41 06:44:05 -4.69 -3.27 -523.508724 2 1 +4.1398 iter: 42 06:45:04 -5.13 -3.28 -523.509080 2 1 +4.1121 iter: 43 06:46:03 -4.91 -3.29 -523.512499 2 1 +4.2288 iter: 44 06:47:01 -4.78 -3.28 -523.516273 2 1 +4.3862 iter: 45 06:48:00 -4.56 -3.23 -523.509780 2 1 +4.0542 iter: 46 06:48:59 -4.14 -3.24 -523.517899 2 1 +4.5436 iter: 47 06:49:57 -4.13 -3.24 -523.531747 2 1 +4.5244 iter: 48 06:50:56 -4.73 -2.95 -523.523087 2 1 +4.7667 iter: 49 06:51:55 -4.98 -3.19 -523.525930 2 1 +4.9086 iter: 50 06:52:54 -4.83 -3.16 -523.521621 2 1 +4.6597 iter: 51 06:53:53 -4.55 -3.23 -523.527800 2 1 +4.3058 iter: 52 06:54:51 -4.90 -3.04 -523.519140 2 1 +4.5747 iter: 53 06:55:50 -5.13 -3.29 -523.517108 2 1 +4.5338 iter: 54 06:56:49 -5.04 -3.35 -523.516273 2 1 +4.5768 iter: 55 06:57:48 -4.99 -3.43 -523.515847 3 1 +4.5439 iter: 56 06:58:47 -5.11 -3.49 -523.517031 2 1 +4.6261 iter: 57 06:59:45 -5.38 -3.42 -523.516058 2 1 +4.6314 iter: 58 07:00:44 -5.27 -3.54 -523.515907 2 1 +4.6770 iter: 59 07:01:43 -5.24 -3.59 -523.515688 2 1 +4.5362 iter: 60 07:02:42 -5.59 -3.76 -523.516296 2 1 +4.5972 iter: 61 07:03:41 -6.03 -3.60 -523.515630 2 1 +4.5862 iter: 62 07:04:39 -6.19 -3.75 -523.515937 2 1 +4.6154 iter: 63 07:05:38 -5.70 -3.66 -523.515921 2 1 +4.5363 iter: 64 07:06:37 -5.90 -3.69 -523.515948 2 1 +4.4969 iter: 65 07:07:36 -5.83 -3.78 -523.516452 2 1 +4.4340 iter: 66 07:08:35 -5.59 -3.80 -523.516826 2 1 +4.3511 iter: 67 07:09:34 -6.01 -3.84 -523.515968 2 1 +4.4395 iter: 68 07:10:33 -5.37 -3.90 -523.518338 2 1 +4.2234 iter: 69 07:11:32 -5.63 -3.78 -523.518538 2 1 +4.1831 iter: 70 07:12:31 -5.97 -3.73 -523.518950 2 1 +4.2345 iter: 71 07:13:30 -6.22 -3.70 -523.517964 2 1 +4.2361 iter: 72 07:14:28 -5.95 -3.85 -523.517665 2 1 +4.2947 iter: 73 07:15:27 -5.86 -3.85 -523.517719 2 1 +4.2011 iter: 74 07:16:26 -5.26 -3.90 -523.518229 2 1 +4.0619 iter: 75 07:17:25 -5.56 -3.71 -523.518145 2 1 +4.0808 iter: 76 07:18:24 -6.09 -3.84 -523.518062 2 1 +4.1135 iter: 77 07:19:22 -5.44 -3.85 -523.517676 2 1 +4.2395 iter: 78 07:20:21 -5.04 -3.86 -523.519126 2 1 +4.0434 iter: 79 07:21:20 -4.79 -3.74 -523.520553 2 1 +3.9932 iter: 80 07:22:19 -4.76 -3.66 -523.517988 2 1 +4.1416 iter: 81 07:23:17 -5.20 -3.64 -523.523541 2 1 +4.2857 iter: 82 07:24:16 -5.17 -3.24 -523.516936 2 1 +4.2254 iter: 83 07:25:15 -5.32 -3.93 -523.516769 2 1 +4.2999 iter: 84 07:26:14 -4.91 -3.84 -523.519509 2 1 +4.0551 iter: 85 07:27:13 -4.74 -3.80 -523.523040 2 1 +3.9910 iter: 86 07:28:11 -4.77 -3.63 -523.517340 2 1 +4.1806 iter: 87 07:29:10 -5.53 -3.90 -523.519367 2 1 +4.1608 iter: 88 07:30:08 -5.84 -3.84 -523.518668 2 1 +4.1954 iter: 89 07:31:07 -5.80 -3.95 -523.518935 2 1 +4.2821 iter: 90 07:32:06 -5.74 -3.66 -523.518120 2 1 +4.1461 iter: 91 07:33:05 -5.74 -3.91 -523.517435 2 1 +4.1272 iter: 92 07:34:03 -5.61 -3.86 -523.518067 2 1 +4.2329 iter: 93 07:35:02 -6.00 -3.95 -523.517438 2 1 +4.2561 iter: 94 07:36:01 -5.62 -3.94 -523.518592 2 1 +4.2555 iter: 95 07:37:00 -5.22 -3.83 -523.520100 2 1 +4.3008 iter: 96 07:37:59 -5.62 -3.60 -523.518058 2 1 +4.2976 iter: 97 07:38:58 -5.17 -3.84 -523.521572 2 1 +4.3465 iter: 98 07:39:56 -5.53 -3.47 -523.522862 2 1 +4.4134 iter: 99 07:40:55 -6.05 -3.38 -523.522269 2 1 +4.3516 iter: 100 07:41:54 -5.29 -3.44 -523.518042 2 1 +4.2374 iter: 101 07:42:53 -5.40 -3.49 -523.516596 2 1 +4.3593 iter: 102 07:43:51 -5.46 -3.67 -523.517211 2 1 +4.2788 iter: 103 07:44:50 -5.05 -3.65 -523.518180 2 1 +4.2751 iter: 104 07:45:49 -5.40 -3.59 -523.517155 2 1 +4.3107 iter: 105 07:46:48 -5.73 -3.73 -523.517194 2 1 +4.3388 iter: 106 07:47:47 -5.57 -3.80 -523.517376 2 1 +4.4064 iter: 107 07:48:46 -5.00 -3.72 -523.518512 2 1 +4.1795 iter: 108 07:49:44 -4.72 -3.80 -523.522040 2 1 +4.0855 iter: 109 07:50:43 -5.46 -3.55 -523.519659 2 1 +4.1428 iter: 110 07:51:42 -5.50 -3.75 -523.522032 2 1 +4.2720 iter: 111 07:52:40 -5.74 -3.36 -523.519325 2 1 +4.1604 iter: 112 07:53:39 -5.78 -3.79 -523.519146 2 1 +4.1672 iter: 113 07:54:37 -5.62 -3.86 -523.518063 2 1 +4.1814 iter: 114 07:55:36 -5.44 -3.63 -523.521715 2 1 +4.2540 iter: 115 07:56:35 -5.47 -3.38 -523.517250 2 1 +4.2542 iter: 116 07:57:33 -6.01 -4.16 -523.517360 2 1 +4.2699 Converged after 116 iterations. Dipole moment: (-55.685083, -52.976264, 0.017447) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.229445) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012891) 1 O ( 0.000000, 0.000000, 0.005013) 2 O ( 0.000000, 0.000000, -0.012612) 3 O ( 0.000000, 0.000000, -0.012442) 4 O ( 0.000000, 0.000000, -0.017975) 5 O ( 0.000000, 0.000000, 0.003298) 6 O ( 0.000000, 0.000000, -0.001591) 7 O ( 0.000000, 0.000000, -0.001937) 8 O ( 0.000000, 0.000000, 0.041551) 9 O ( 0.000000, 0.000000, -0.012299) 10 O ( 0.000000, 0.000000, -0.000561) 11 O ( 0.000000, 0.000000, -0.000730) 12 O ( 0.000000, 0.000000, 0.251969) 13 O ( 0.000000, 0.000000, 0.047024) 14 O ( 0.000000, 0.000000, -0.003453) 15 O ( 0.000000, 0.000000, 0.004528) 16 O ( 0.000000, 0.000000, -0.003308) 17 O ( 0.000000, 0.000000, -0.003579) 18 O ( 0.000000, 0.000000, -0.006698) 19 O ( 0.000000, 0.000000, 0.008124) 20 O ( 0.000000, 0.000000, 0.000257) 21 O ( 0.000000, 0.000000, -0.000153) 22 O ( 0.000000, 0.000000, -0.023599) 23 O ( 0.000000, 0.000000, 0.075739) 24 O ( 0.000000, 0.000000, -0.003422) 25 O ( 0.000000, 0.000000, -0.001278) 26 O ( 0.000000, 0.000000, 0.051299) 27 O ( 0.000000, 0.000000, 0.073510) 28 O ( 0.000000, 0.000000, 0.050618) 29 O ( 0.000000, 0.000000, -0.016980) 30 O ( 0.000000, 0.000000, 0.004268) 31 O ( 0.000000, 0.000000, -0.018781) 32 O ( 0.000000, 0.000000, -0.018737) 33 O ( 0.000000, 0.000000, -0.005573) 34 O ( 0.000000, 0.000000, -0.000015) 35 O ( 0.000000, 0.000000, -0.001208) 36 O ( 0.000000, 0.000000, -0.001693) 37 O ( 0.000000, 0.000000, 0.021313) 38 O ( 0.000000, 0.000000, 0.061075) 39 O ( 0.000000, 0.000000, 0.000095) 40 O ( 0.000000, 0.000000, 0.001028) 41 O ( 0.000000, 0.000000, 0.051685) 42 O ( 0.000000, 0.000000, 0.039072) 43 O ( 0.000000, 0.000000, 0.043416) 44 O ( 0.000000, 0.000000, 0.152894) 45 O ( 0.000000, 0.000000, -0.017559) 46 O ( 0.000000, 0.000000, -0.040354) 47 Ru ( 0.000000, 0.000000, -0.480255) 48 Ru ( 0.000000, 0.000000, 0.707224) 49 Ru ( 0.000000, 0.000000, -0.090651) 50 Ru ( 0.000000, 0.000000, 0.057223) 51 Ru ( 0.000000, 0.000000, -0.201239) 52 Ru ( 0.000000, 0.000000, 0.046848) 53 Ru ( 0.000000, 0.000000, -0.010850) 54 Ru ( 0.000000, 0.000000, 0.764534) 55 Ru ( 0.000000, 0.000000, 0.060243) 56 Ru ( 0.000000, 0.000000, -0.858697) 57 Ru ( 0.000000, 0.000000, -0.017979) 58 Ru ( 0.000000, 0.000000, -0.042904) 59 Ru ( 0.000000, 0.000000, -0.099371) 60 Ru ( 0.000000, 0.000000, -0.055593) 61 Ru ( 0.000000, 0.000000, -0.314057) 62 Ru ( 0.000000, 0.000000, -0.074342) 63 Ru ( 0.000000, 0.000000, 0.556370) 64 Ru ( 0.000000, 0.000000, -0.001190) 65 Ru ( 0.000000, 0.000000, 0.024081) 66 Ru ( 0.000000, 0.000000, 0.062640) 67 Ru ( 0.000000, 0.000000, -0.117184) 68 O ( 0.000000, 0.000000, -0.013709) 69 Ni ( 0.000000, 0.000000, 1.057040) 70 Ni ( 0.000000, 0.000000, 1.169325) 71 O ( 0.000000, 0.000000, 0.042481) 72 Ni ( 0.000000, 0.000000, 1.017050) 73 O ( 0.000000, 0.000000, 0.007567) 74 H ( 0.000000, 0.000000, 0.000085) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +398.525942 Potential: -552.056431 External: +0.000000 XC: -394.312728 Entropy (-ST): -0.413909 Local: +24.532812 -------------------------- Free energy: -523.724315 Extrapolated: -523.517360 Dipole-layer corrected work functions: 5.657521, 5.604590 eV Spin contamination: 3.073809 electrons Fermi level: -5.63106 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -5.80742 0.32382 -5.61574 0.14134 0 341 -5.73933 0.29904 -5.58220 0.09115 0 342 -5.70239 0.26880 -5.56769 0.07324 0 343 -5.67857 0.24039 -5.49308 0.01985 1 340 -5.76995 0.31382 -5.64137 0.18379 1 341 -5.74264 0.30102 -5.57890 0.08685 1 342 -5.70782 0.27426 -5.51155 0.02798 1 343 -5.67434 0.23462 -5.44553 0.00796 No gap Forces in eV/Ang: 0 O -0.00015 0.01525 -0.27585 1 O 0.00083 -0.00838 0.39812 2 O -0.45172 -0.02167 -0.68565 3 O 0.45059 -0.02295 -0.68512 4 O -0.00069 0.00491 0.02957 5 O -0.01101 0.02369 0.48539 6 O 0.01927 0.02353 -0.07426 7 O -0.02043 0.02515 -0.08233 8 O -0.00180 0.06237 0.09573 9 O 0.00309 -0.00926 0.00149 10 O -0.00532 -0.02155 0.00179 11 O 0.00888 -0.01814 -0.00320 12 O 0.01519 0.07063 0.01287 13 O -0.06963 0.05319 -0.05277 14 O -0.00157 0.01111 -0.32301 15 O -0.00045 -0.00068 0.50833 16 O -0.62283 -0.00165 -0.68325 17 O 0.62118 -0.00136 -0.68160 18 O -0.00146 -0.00349 -0.04722 19 O -0.00372 0.04698 0.24400 20 O -0.04883 0.00521 -0.06751 21 O 0.04757 0.00276 -0.07371 22 O 0.01680 0.02706 -0.07624 23 O -0.00676 0.00092 -0.01155 24 O -0.01847 -0.00380 -0.00514 25 O 0.01423 -0.00157 -0.00029 26 O -0.00062 -0.06077 0.06027 27 O 0.01817 -0.04830 -0.03421 28 O -0.02971 -0.03956 -0.05128 29 O -0.00602 -0.00786 -0.35976 30 O 0.00126 0.01539 0.44299 31 O -0.39650 0.02649 -0.68263 32 O 0.39805 0.02557 -0.68132 33 O 0.00092 0.00428 -0.02546 34 O -0.01077 0.00082 0.61386 35 O 0.02793 -0.01214 -0.08885 36 O -0.02916 -0.01162 -0.09594 37 O 0.00996 0.01213 0.04866 38 O 0.00258 -0.00143 -0.00710 39 O 0.00699 -0.00610 -0.00043 40 O -0.00233 -0.01049 0.00546 41 O 0.01236 -0.05533 -0.04378 42 O 0.00598 0.03062 -0.00986 43 O -0.00254 0.02371 -0.00256 44 O -0.00011 0.03203 1.45397 45 O 0.00015 0.09674 1.35579 46 O -0.00005 -0.14157 1.37373 47 Ru -0.00009 -0.00109 1.59077 48 Ru 0.00047 0.09040 -2.38042 49 Ru -0.00233 -0.00722 0.15423 50 Ru 0.00847 0.00706 -0.36881 51 Ru -0.00303 0.04958 -0.03148 52 Ru 0.00238 0.01996 0.00681 53 Ru -0.00102 -0.04042 0.03602 54 Ru -0.01846 -0.09282 0.05377 55 Ru 0.00013 -0.00336 1.71136 56 Ru -0.00055 0.00250 -2.53596 57 Ru 0.00119 -0.00981 0.41830 58 Ru 0.00810 0.06488 -0.25949 59 Ru -0.00149 -0.04027 -0.03381 60 Ru 0.00903 -0.02051 0.02197 61 Ru -0.03106 0.09276 0.08471 62 Ru 0.00108 0.00559 1.70195 63 Ru -0.00225 -0.09461 -2.27663 64 Ru -0.00512 0.02873 0.42886 65 Ru 0.01145 -0.07076 -0.31948 66 Ru -0.00393 -0.02459 -0.01253 67 Ru -0.00489 0.00932 0.00717 68 O 0.00583 -0.00989 -0.01563 69 Ni -0.00340 0.02513 0.02048 70 Ni -0.00486 -0.01216 0.04811 71 O 0.05969 0.03448 -0.05977 72 Ni -0.00937 -0.04409 -0.05558 73 O 0.01801 0.00391 0.00415 74 H 0.03659 0.02633 0.01055 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu O NiO O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.195145 0.002940 20.145151 ( 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 0.012406 0.099098 23.333398 ( 0.0000, 0.0000, 0.0000) 9 O 3.191261 0.008011 22.720801 ( 0.0000, 0.0000, 0.0000) 10 O 1.244118 1.573196 21.393489 ( 0.0000, 0.0000, 0.0000) 11 O 5.142796 1.572462 21.396220 ( 0.0000, 0.0000, 0.0000) 12 O 0.009922 0.062770 25.914546 ( 0.0000, 0.0000, 0.0000) 13 O 4.406237 1.484324 24.779923 ( 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 3.196025 3.116590 20.161794 ( 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 0.003200 3.067466 23.379709 ( 0.0000, 0.0000, 0.0000) 23 O 3.192234 3.102003 22.600721 ( 0.0000, 0.0000, 0.0000) 24 O 1.230565 4.673144 21.416440 ( 0.0000, 0.0000, 0.0000) 25 O 5.156663 4.673732 21.419288 ( 0.0000, 0.0000, 0.0000) 26 O -0.003427 3.047390 25.750838 ( 0.0000, 0.0000, 0.0000) 27 O 4.443556 4.651128 24.726859 ( 0.0000, 0.0000, 0.0000) 28 O 1.936303 4.676145 24.753196 ( 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 3.195572 6.225813 20.163572 ( 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 -0.000385 6.162504 23.405112 ( 0.0000, 0.0000, 0.0000) 38 O 3.195517 6.238945 22.586510 ( 0.0000, 0.0000, 0.0000) 39 O 1.242209 7.788278 21.429430 ( 0.0000, 0.0000, 0.0000) 40 O 5.147324 7.789551 21.428710 ( 0.0000, 0.0000, 0.0000) 41 O -0.148961 6.161662 26.027731 ( 0.0000, 0.0000, 0.0000) 42 O 4.426195 7.782418 24.740003 ( 0.0000, 0.0000, 0.0000) 43 O 1.987210 7.771289 24.763559 ( 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 -0.003089 0.020611 21.429286 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192459 1.522144 21.457372 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209057 -0.062747 25.113287 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.010247 1.453200 24.737600 ( 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 -0.005392 3.119656 21.415709 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194006 4.668881 21.420147 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.004515 4.637370 24.671080 ( 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 -0.003933 6.236445 21.458702 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193774 7.824661 21.459433 ( 0.0000, 0.0000, 0.0000) 68 O 3.215118 -0.054309 26.789570 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.201412 6.207780 24.550243 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.201142 3.112082 24.561431 ( 0.0000, 0.0000, 1.1000) 71 O 2.007832 1.491874 24.793294 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.016892 7.809785 24.695473 ( 0.0000, 0.0000, 1.1000) 73 O 0.720914 6.053906 27.179129 ( 0.0000, 0.0000, 0.0000) 74 H 0.124980 6.413286 27.868893 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:00:03 -3.16 +inf -523.968368 3 1 +3.2763 iter: 2 08:01:02 -2.67 -2.30 -528.537931 4 1 +3.3778 iter: 3 08:02:00 -2.88 -1.74 -523.514083 3 1 +4.0874 iter: 4 08:02:59 -3.64 -3.06 -523.515317 3 1 +4.2528 iter: 5 08:03:57 -3.95 -3.22 -523.518314 2 1 +4.5636 iter: 6 08:04:56 -4.29 -3.38 -523.520307 2 1 +4.6537 iter: 7 08:05:54 -4.99 -3.37 -523.520190 2 1 +4.7114 iter: 8 08:06:52 -5.32 -3.41 -523.522947 2 1 +4.8460 iter: 9 08:07:51 -5.02 -3.35 -523.518551 2 1 +4.5032 iter: 10 08:08:49 -5.05 -3.54 -523.519863 2 1 +4.4192 iter: 11 08:09:48 -5.46 -3.44 -523.520659 2 1 +4.5623 iter: 12 08:10:47 -5.53 -3.44 -523.518620 2 1 +4.5375 iter: 13 08:11:45 -5.70 -3.67 -523.519517 2 1 +4.6071 iter: 14 08:12:43 -5.30 -3.62 -523.518613 2 1 +4.4194 iter: 15 08:13:42 -5.18 -3.57 -523.518197 2 1 +4.3811 iter: 16 08:14:40 -5.80 -3.69 -523.518410 2 1 +4.4559 iter: 17 08:15:39 -5.98 -3.74 -523.518714 2 1 +4.4615 iter: 18 08:16:37 -5.86 -3.72 -523.520178 2 1 +4.5720 iter: 19 08:17:36 -5.89 -3.55 -523.518538 2 1 +4.4744 iter: 20 08:18:34 -5.45 -3.79 -523.517833 2 1 +4.3591 iter: 21 08:19:33 -5.69 -3.69 -523.518039 2 1 +4.3553 iter: 22 08:20:31 -5.40 -3.69 -523.519640 2 1 +4.3579 iter: 23 08:21:30 -5.41 -3.63 -523.525614 2 1 +4.4569 iter: 24 08:22:29 -5.58 -3.24 -523.519184 2 1 +4.3661 iter: 25 08:23:27 -5.78 -3.64 -523.517903 2 1 +4.4165 iter: 26 08:24:26 -5.85 -3.78 -523.518210 2 1 +4.3857 iter: 27 08:25:24 -5.66 -3.83 -523.519107 2 1 +4.3502 iter: 28 08:26:23 -5.77 -3.75 -523.520003 2 1 +4.4209 iter: 29 08:27:22 -6.00 -3.68 -523.519091 2 1 +4.3715 iter: 30 08:28:20 -5.93 -3.90 -523.519165 2 1 +4.3980 iter: 31 08:29:19 -6.35 -4.02 -523.519246 2 1 +4.3838 Converged after 31 iterations. Dipole moment: (-55.692276, -53.052756, 0.022074) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.352304) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011636) 1 O ( 0.000000, 0.000000, 0.004674) 2 O ( 0.000000, 0.000000, -0.012082) 3 O ( 0.000000, 0.000000, -0.011904) 4 O ( 0.000000, 0.000000, -0.017685) 5 O ( 0.000000, 0.000000, 0.003703) 6 O ( 0.000000, 0.000000, -0.001394) 7 O ( 0.000000, 0.000000, -0.001757) 8 O ( 0.000000, 0.000000, 0.041791) 9 O ( 0.000000, 0.000000, -0.012514) 10 O ( 0.000000, 0.000000, -0.000638) 11 O ( 0.000000, 0.000000, -0.000849) 12 O ( 0.000000, 0.000000, 0.251350) 13 O ( 0.000000, 0.000000, 0.047282) 14 O ( 0.000000, 0.000000, -0.003509) 15 O ( 0.000000, 0.000000, 0.005590) 16 O ( 0.000000, 0.000000, -0.004552) 17 O ( 0.000000, 0.000000, -0.004824) 18 O ( 0.000000, 0.000000, -0.006717) 19 O ( 0.000000, 0.000000, 0.007930) 20 O ( 0.000000, 0.000000, 0.000160) 21 O ( 0.000000, 0.000000, -0.000234) 22 O ( 0.000000, 0.000000, -0.023433) 23 O ( 0.000000, 0.000000, 0.075406) 24 O ( 0.000000, 0.000000, -0.003028) 25 O ( 0.000000, 0.000000, -0.000886) 26 O ( 0.000000, 0.000000, 0.050343) 27 O ( 0.000000, 0.000000, 0.076170) 28 O ( 0.000000, 0.000000, 0.053623) 29 O ( 0.000000, 0.000000, -0.016595) 30 O ( 0.000000, 0.000000, 0.006005) 31 O ( 0.000000, 0.000000, -0.017117) 32 O ( 0.000000, 0.000000, -0.017086) 33 O ( 0.000000, 0.000000, -0.005785) 34 O ( 0.000000, 0.000000, -0.000350) 35 O ( 0.000000, 0.000000, -0.000823) 36 O ( 0.000000, 0.000000, -0.001355) 37 O ( 0.000000, 0.000000, 0.021903) 38 O ( 0.000000, 0.000000, 0.061321) 39 O ( 0.000000, 0.000000, -0.000194) 40 O ( 0.000000, 0.000000, 0.000744) 41 O ( 0.000000, 0.000000, 0.050153) 42 O ( 0.000000, 0.000000, 0.039097) 43 O ( 0.000000, 0.000000, 0.043491) 44 O ( 0.000000, 0.000000, 0.142561) 45 O ( 0.000000, 0.000000, 0.000388) 46 O ( 0.000000, 0.000000, -0.038105) 47 Ru ( 0.000000, 0.000000, -0.408910) 48 Ru ( 0.000000, 0.000000, 0.707510) 49 Ru ( 0.000000, 0.000000, -0.086613) 50 Ru ( 0.000000, 0.000000, 0.057646) 51 Ru ( 0.000000, 0.000000, -0.204740) 52 Ru ( 0.000000, 0.000000, 0.044315) 53 Ru ( 0.000000, 0.000000, -0.009777) 54 Ru ( 0.000000, 0.000000, 0.764839) 55 Ru ( 0.000000, 0.000000, 0.011348) 56 Ru ( 0.000000, 0.000000, -0.716527) 57 Ru ( 0.000000, 0.000000, -0.020663) 58 Ru ( 0.000000, 0.000000, -0.041719) 59 Ru ( 0.000000, 0.000000, -0.089470) 60 Ru ( 0.000000, 0.000000, -0.060403) 61 Ru ( 0.000000, 0.000000, -0.305215) 62 Ru ( 0.000000, 0.000000, -0.074621) 63 Ru ( 0.000000, 0.000000, 0.453646) 64 Ru ( 0.000000, 0.000000, -0.000233) 65 Ru ( 0.000000, 0.000000, 0.023287) 66 Ru ( 0.000000, 0.000000, 0.062179) 67 Ru ( 0.000000, 0.000000, -0.115204) 68 O ( 0.000000, 0.000000, -0.012859) 69 Ni ( 0.000000, 0.000000, 1.066021) 70 Ni ( 0.000000, 0.000000, 1.174590) 71 O ( 0.000000, 0.000000, 0.042653) 72 Ni ( 0.000000, 0.000000, 1.020259) 73 O ( 0.000000, 0.000000, 0.007173) 74 H ( 0.000000, 0.000000, 0.000076) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +398.590027 Potential: -552.217382 External: +0.000000 XC: -394.207087 Entropy (-ST): -0.416218 Local: +24.523305 -------------------------- Free energy: -523.727355 Extrapolated: -523.519246 Dipole-layer corrected work functions: 5.664066, 5.597095 eV Spin contamination: 2.802513 electrons Fermi level: -5.63058 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -5.80591 0.32362 -5.60957 0.13215 0 341 -5.73694 0.29784 -5.57651 0.08441 0 342 -5.70231 0.26921 -5.56579 0.07163 0 343 -5.68029 0.24330 -5.49119 0.01933 1 340 -5.76926 0.31375 -5.63849 0.17982 1 341 -5.74046 0.30001 -5.57391 0.08118 1 342 -5.70678 0.27371 -5.50483 0.02494 1 343 -5.67557 0.23696 -5.44920 0.00863 No gap Forces in eV/Ang: 0 O -0.00030 0.01258 -0.28287 1 O 0.00057 0.01332 0.41834 2 O -0.48463 -0.02104 -0.68307 3 O 0.48350 -0.02239 -0.68252 4 O 0.00130 0.00732 0.04388 5 O -0.01187 0.02246 0.49817 6 O 0.01975 0.02389 -0.07258 7 O -0.02093 0.02556 -0.08071 8 O -0.00135 0.07203 0.09318 9 O 0.00525 -0.01327 -0.01859 10 O -0.00941 -0.02529 -0.00067 11 O 0.00912 -0.02113 -0.00453 12 O 0.01332 0.08196 0.06134 13 O -0.04304 0.05966 -0.04318 14 O -0.00173 0.00785 -0.32009 15 O -0.00028 -0.00382 0.51313 16 O -0.59742 -0.00392 -0.68003 17 O 0.59574 -0.00356 -0.67839 18 O 0.00147 -0.01005 -0.02562 19 O -0.00446 0.04154 0.23896 20 O -0.04735 0.00591 -0.06901 21 O 0.04607 0.00354 -0.07532 22 O 0.01420 0.01977 -0.08113 23 O -0.00408 0.01144 -0.03377 24 O -0.01968 -0.00078 -0.01231 25 O 0.01043 0.00144 -0.00410 26 O -0.00405 -0.06761 0.04959 27 O 0.04659 -0.06367 -0.01134 28 O -0.04345 -0.04773 -0.02413 29 O -0.00594 -0.00459 -0.35094 30 O 0.00131 0.00139 0.41543 31 O -0.40840 0.02761 -0.68016 32 O 0.40994 0.02672 -0.67910 33 O 0.00233 0.00448 -0.01431 34 O -0.01177 0.00087 0.62257 35 O 0.02783 -0.01233 -0.08537 36 O -0.02883 -0.01192 -0.09251 37 O 0.00726 0.04355 0.08395 38 O 0.00301 -0.01189 -0.00468 39 O 0.00732 -0.00730 0.00236 40 O -0.00181 -0.01137 0.00979 41 O -0.00149 -0.09166 -0.03758 42 O 0.01692 0.04494 -0.00967 43 O -0.00388 0.03619 -0.00210 44 O -0.00007 0.08737 1.47891 45 O 0.00030 0.03581 1.34220 46 O 0.00017 -0.13639 1.39498 47 Ru 0.00003 -0.00505 1.60009 48 Ru 0.00050 0.11482 -2.43707 49 Ru -0.00228 -0.00259 0.15807 50 Ru 0.00870 0.01231 -0.37229 51 Ru 0.00564 0.00865 0.00513 52 Ru -0.00403 -0.01070 0.00923 53 Ru -0.00660 0.03094 -0.04746 54 Ru -0.00074 0.05060 0.04147 55 Ru 0.00019 0.01451 1.71635 56 Ru -0.00052 -0.00359 -2.47919 57 Ru 0.00065 -0.01474 0.39540 58 Ru 0.00843 0.06370 -0.26384 59 Ru 0.00549 0.01061 0.01258 60 Ru -0.00385 0.01358 -0.00560 61 Ru -0.00482 -0.04790 0.02218 62 Ru 0.00108 -0.00628 1.70311 63 Ru -0.00220 -0.11159 -2.25041 64 Ru -0.00532 0.02524 0.40795 65 Ru 0.01126 -0.07396 -0.31213 66 Ru 0.00427 -0.01353 0.00829 67 Ru -0.00114 -0.00261 0.01659 68 O 0.00757 -0.00589 0.04944 69 Ni -0.00550 0.00366 0.01149 70 Ni -0.00947 -0.02058 0.03029 71 O 0.04040 0.03552 -0.05609 72 Ni -0.00134 -0.01209 -0.03452 73 O 0.04848 0.00066 0.01146 74 H 0.03183 0.03821 0.01092 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu O NiO O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.195100 0.003863 20.150141 ( 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 0.012204 0.104873 23.346850 ( 0.0000, 0.0000, 0.0000) 9 O 3.191718 0.006659 22.720339 ( 0.0000, 0.0000, 0.0000) 10 O 1.243685 1.570504 21.393501 ( 0.0000, 0.0000, 0.0000) 11 O 5.143646 1.570167 21.395595 ( 0.0000, 0.0000, 0.0000) 12 O 0.011952 0.069077 25.916951 ( 0.0000, 0.0000, 0.0000) 13 O 4.398190 1.491439 24.774003 ( 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 3.195895 3.116019 20.156863 ( 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 0.005195 3.068909 23.370117 ( 0.0000, 0.0000, 0.0000) 23 O 3.191318 3.102396 22.598018 ( 0.0000, 0.0000, 0.0000) 24 O 1.228203 4.672656 21.415256 ( 0.0000, 0.0000, 0.0000) 25 O 5.158179 4.673523 21.418954 ( 0.0000, 0.0000, 0.0000) 26 O -0.003738 3.039657 25.759710 ( 0.0000, 0.0000, 0.0000) 27 O 4.446899 4.643440 24.723998 ( 0.0000, 0.0000, 0.0000) 28 O 1.931626 4.669824 24.747270 ( 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 3.195738 6.226118 20.161315 ( 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 0.001017 6.166486 23.414729 ( 0.0000, 0.0000, 0.0000) 38 O 3.195954 6.238215 22.585394 ( 0.0000, 0.0000, 0.0000) 39 O 1.243578 7.787406 21.428978 ( 0.0000, 0.0000, 0.0000) 40 O 5.146603 7.788106 21.429033 ( 0.0000, 0.0000, 0.0000) 41 O -0.148149 6.155767 26.022379 ( 0.0000, 0.0000, 0.0000) 42 O 4.428544 7.787908 24.738730 ( 0.0000, 0.0000, 0.0000) 43 O 1.985903 7.775763 24.763277 ( 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 -0.003356 0.023439 21.427676 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192684 1.524588 21.458108 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208733 -0.065327 25.115943 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008633 1.448884 24.742201 ( 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 -0.005388 3.116408 21.412429 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194852 4.667455 21.421624 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.002093 4.643055 24.678536 ( 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 -0.004152 6.234693 21.457448 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193277 7.824724 21.459876 ( 0.0000, 0.0000, 0.0000) 68 O 3.215969 -0.055556 26.788696 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.200802 6.210142 24.552394 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.200330 3.110533 24.567138 ( 0.0000, 0.0000, 1.1000) 71 O 2.014636 1.496186 24.786171 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.015610 7.806587 24.687490 ( 0.0000, 0.0000, 1.1000) 73 O 0.723395 6.054603 27.180087 ( 0.0000, 0.0000, 0.0000) 74 H 0.130726 6.417194 27.869479 ( 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 08:31:49 -2.33 +inf -524.055235 3 1 +5.2992 iter: 2 08:32:47 -2.51 -2.28 -528.585060 3 1 +2.7235 iter: 3 08:33:46 -2.79 -1.78 -523.529380 3 1 +4.8056 iter: 4 08:34:44 -3.59 -2.93 -523.523628 3 1 +4.8248 iter: 5 08:35:43 -3.82 -3.05 -523.524843 2 1 +4.9916 iter: 6 08:36:42 -4.18 -3.07 -523.530114 2 1 +5.1555 iter: 7 08:37:40 -4.41 -3.03 -523.540058 2 1 +5.1675 iter: 8 08:38:39 -4.58 -2.90 -523.542578 3 1 +5.2617 iter: 9 08:39:38 -4.52 -2.99 -523.549555 3 1 +4.9811 iter: 10 08:40:36 -4.50 -2.82 -523.531816 2 1 +5.3647 iter: 11 08:41:35 -4.22 -3.06 -523.530056 2 1 +5.4792 iter: 12 08:42:34 -4.70 -3.06 -523.530638 2 1 +5.5852 iter: 13 08:43:33 -4.66 -3.13 -523.534092 3 1 +5.4498 iter: 14 08:44:31 -4.73 -3.03 -523.538163 2 1 +5.7581 iter: 15 08:45:30 -4.67 -3.11 -523.532970 2 1 +5.7042 iter: 16 08:46:29 -4.48 -3.21 -523.538402 2 1 +5.7490 iter: 17 08:47:27 -4.81 -3.28 -523.535999 2 1 +5.8259 iter: 18 08:48:26 -4.78 -3.25 -523.539929 2 1 +5.8704 iter: 19 08:49:25 -5.33 -3.30 -523.541451 2 1 +5.8931 iter: 20 08:50:24 -5.26 -3.34 -523.546223 2 1 +5.9848 iter: 21 08:51:23 -5.33 -3.37 -523.547875 2 1 +5.9550 iter: 22 08:52:22 -4.24 -3.39 -523.549882 3 1 +6.1426 iter: 23 08:53:21 -4.17 -3.13 -523.558837 3 1 +6.1814 iter: 24 08:54:19 -4.81 -3.00 -523.546932 3 1 +6.1222 iter: 25 08:55:18 -5.09 -3.11 -523.549945 2 1 +6.0893 iter: 26 08:56:17 -4.78 -3.07 -523.542570 2 1 +5.9859 iter: 27 08:57:16 -4.96 -3.05 -523.540396 2 1 +6.0870 iter: 28 08:58:14 -4.85 -3.15 -523.535135 2 1 +5.9749 iter: 29 08:59:13 -5.02 -3.20 -523.533085 2 1 +6.0279 iter: 30 09:00:12 -4.74 -3.26 -523.541270 2 1 +6.0563 iter: 31 09:01:10 -5.00 -3.32 -523.544350 2 1 +6.0833 iter: 32 09:02:09 -4.84 -3.23 -523.549111 2 1 +5.9937 iter: 33 09:03:07 -5.16 -3.40 -523.545158 2 1 +6.0909 iter: 34 09:04:06 -4.82 -3.40 -523.547217 2 1 +6.2243 iter: 35 09:05:04 -4.24 -3.34 -523.555318 3 1 +6.4406 iter: 36 09:06:03 -4.19 -3.31 -523.551355 2 1 +6.1008 iter: 37 09:07:01 -4.50 -3.42 -523.566058 2 1 +6.3073 iter: 38 09:08:00 -4.72 -3.34 -523.576101 2 1 +6.3395 iter: 39 09:08:58 -4.75 -3.18 -523.580989 2 1 +6.2890 iter: 40 09:09:57 -4.86 -3.33 -523.584639 2 1 +6.3173 iter: 41 09:10:55 -4.51 -3.32 -523.599328 2 1 +6.2872 iter: 42 09:11:54 -4.10 -3.33 -523.623765 2 1 +6.2270 iter: 43 09:12:52 -4.08 -3.21 -523.627669 2 1 +6.1821 iter: 44 09:13:51 -3.92 -3.19 -523.637004 2 1 +6.0700 iter: 45 09:14:49 -4.18 -3.13 -523.667654 3 1 +6.1752 iter: 46 09:15:48 -4.95 -2.90 -523.671324 2 1 +6.1862 iter: 47 09:16:47 -4.27 -2.90 -523.651030 3 1 +6.2461 iter: 48 09:17:45 -3.86 -2.86 -523.777349 2 1 +5.2464 iter: 49 09:18:44 -3.87 -2.49 -523.605051 3 1 +6.0425 iter: 50 09:19:42 -4.37 -3.19 -523.608200 3 1 +6.0195 iter: 51 09:20:41 -4.08 -3.24 -523.613670 2 1 +6.0352 iter: 52 09:21:39 -4.66 -3.37 -523.611456 2 1 +5.9916 iter: 53 09:22:38 -4.72 -3.32 -523.615878 2 1 +6.1245 iter: 54 09:23:37 -4.87 -3.22 -523.608518 2 1 +6.0237 iter: 55 09:24:35 -5.44 -3.51 -523.608707 2 1 +6.0275 iter: 56 09:25:34 -5.42 -3.53 -523.608967 2 1 +6.0173 iter: 57 09:26:32 -5.88 -3.53 -523.609200 2 1 +6.0340 iter: 58 09:27:31 -6.18 -3.57 -523.608771 2 1 +6.0098 iter: 59 09:28:30 -5.70 -3.55 -523.608235 2 1 +6.0309 iter: 60 09:29:28 -5.83 -3.68 -523.607960 2 1 +6.0273 iter: 61 09:30:27 -5.59 -3.73 -523.609443 2 1 +6.0757 iter: 62 09:31:25 -5.71 -3.57 -523.607461 2 1 +6.0225 iter: 63 09:32:24 -5.95 -3.91 -523.607606 2 1 +6.0358 iter: 64 09:33:23 -6.23 -3.99 -523.607638 2 1 +6.0370 iter: 65 09:34:22 -6.22 -4.04 -523.607773 2 1 +6.0393 Converged after 65 iterations. Dipole moment: (-55.770578, -53.444369, 0.014485) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.039444) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011814) 1 O ( 0.000000, 0.000000, 0.026854) 2 O ( 0.000000, 0.000000, -0.021408) 3 O ( 0.000000, 0.000000, -0.021277) 4 O ( 0.000000, 0.000000, -0.020430) 5 O ( 0.000000, 0.000000, 0.007113) 6 O ( 0.000000, 0.000000, -0.000594) 7 O ( 0.000000, 0.000000, -0.001294) 8 O ( 0.000000, 0.000000, 0.042574) 9 O ( 0.000000, 0.000000, -0.010823) 10 O ( 0.000000, 0.000000, -0.001591) 11 O ( 0.000000, 0.000000, -0.001683) 12 O ( 0.000000, 0.000000, 0.261938) 13 O ( 0.000000, 0.000000, 0.048822) 14 O ( 0.000000, 0.000000, -0.005093) 15 O ( 0.000000, 0.000000, 0.028199) 16 O ( 0.000000, 0.000000, -0.025064) 17 O ( 0.000000, 0.000000, -0.025288) 18 O ( 0.000000, 0.000000, -0.006330) 19 O ( 0.000000, 0.000000, 0.011471) 20 O ( 0.000000, 0.000000, -0.001263) 21 O ( 0.000000, 0.000000, -0.001916) 22 O ( 0.000000, 0.000000, -0.025127) 23 O ( 0.000000, 0.000000, 0.075851) 24 O ( 0.000000, 0.000000, -0.002110) 25 O ( 0.000000, 0.000000, -0.000063) 26 O ( 0.000000, 0.000000, 0.061307) 27 O ( 0.000000, 0.000000, 0.081777) 28 O ( 0.000000, 0.000000, 0.060928) 29 O ( 0.000000, 0.000000, -0.020300) 30 O ( 0.000000, 0.000000, 0.026434) 31 O ( 0.000000, 0.000000, -0.027193) 32 O ( 0.000000, 0.000000, -0.027160) 33 O ( 0.000000, 0.000000, -0.005489) 34 O ( 0.000000, 0.000000, 0.003196) 35 O ( 0.000000, 0.000000, -0.000561) 36 O ( 0.000000, 0.000000, -0.001252) 37 O ( 0.000000, 0.000000, 0.023106) 38 O ( 0.000000, 0.000000, 0.059430) 39 O ( 0.000000, 0.000000, -0.000909) 40 O ( 0.000000, 0.000000, 0.000413) 41 O ( 0.000000, 0.000000, 0.049380) 42 O ( 0.000000, 0.000000, 0.042024) 43 O ( 0.000000, 0.000000, 0.046933) 44 O ( 0.000000, 0.000000, 0.160089) 45 O ( 0.000000, 0.000000, 0.166213) 46 O ( 0.000000, 0.000000, 0.165454) 47 Ru ( 0.000000, 0.000000, -0.334660) 48 Ru ( 0.000000, 0.000000, 0.644691) 49 Ru ( 0.000000, 0.000000, -0.102688) 50 Ru ( 0.000000, 0.000000, 0.112802) 51 Ru ( 0.000000, 0.000000, -0.249176) 52 Ru ( 0.000000, 0.000000, 0.056011) 53 Ru ( 0.000000, 0.000000, -0.001304) 54 Ru ( 0.000000, 0.000000, 0.830237) 55 Ru ( 0.000000, 0.000000, -0.279031) 56 Ru ( 0.000000, 0.000000, 0.704492) 57 Ru ( 0.000000, 0.000000, -0.106903) 58 Ru ( 0.000000, 0.000000, 0.003468) 59 Ru ( 0.000000, 0.000000, -0.090089) 60 Ru ( 0.000000, 0.000000, -0.036482) 61 Ru ( 0.000000, 0.000000, -0.298969) 62 Ru ( 0.000000, 0.000000, -0.423539) 63 Ru ( 0.000000, 0.000000, 0.643621) 64 Ru ( 0.000000, 0.000000, -0.096310) 65 Ru ( 0.000000, 0.000000, 0.070140) 66 Ru ( 0.000000, 0.000000, 0.082145) 67 Ru ( 0.000000, 0.000000, -0.134758) 68 O ( 0.000000, 0.000000, -0.012634) 69 Ni ( 0.000000, 0.000000, 1.092682) 70 Ni ( 0.000000, 0.000000, 1.177262) 71 O ( 0.000000, 0.000000, 0.044313) 72 Ni ( 0.000000, 0.000000, 1.037448) 73 O ( 0.000000, 0.000000, 0.007466) 74 H ( 0.000000, 0.000000, 0.000068) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +399.781217 Potential: -553.123680 External: +0.000000 XC: -394.599490 Entropy (-ST): -0.358752 Local: +24.513556 -------------------------- Free energy: -523.787149 Extrapolated: -523.607773 Dipole-layer corrected work functions: 5.630541, 5.586595 eV Spin contamination: 2.810880 electrons Fermi level: -5.60857 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -5.81227 0.32776 -5.55812 0.08906 0 341 -5.78244 0.32335 -5.50145 0.03502 0 342 -5.71640 0.29876 -5.45684 0.01530 0 343 -5.69272 0.28110 -5.45541 0.01488 1 340 -5.79328 0.32525 -5.52234 0.05043 1 341 -5.73560 0.30898 -5.47424 0.02126 1 342 -5.71627 0.29868 -5.44443 0.01206 1 343 -5.68485 0.27379 -5.37233 0.00293 No gap Forces in eV/Ang: 0 O -0.00041 -0.00407 -0.32715 1 O 0.00070 -0.00484 0.32481 2 O -0.48465 -0.00331 -0.68314 3 O 0.48358 -0.00535 -0.68172 4 O 0.01174 0.00706 -0.04536 5 O -0.01188 0.02024 0.48476 6 O 0.00708 0.02108 -0.08434 7 O -0.00780 0.02370 -0.09300 8 O -0.02680 -0.06665 -0.25977 9 O 0.00669 0.01561 -0.02565 10 O 0.04109 0.00843 -0.00533 11 O -0.05398 0.01119 0.00048 12 O 0.00626 -0.13461 0.15561 13 O 0.12918 -0.09675 0.01647 14 O -0.00144 0.00847 -0.30868 15 O -0.00011 -0.00268 0.37006 16 O -0.45297 0.00696 -0.68355 17 O 0.45168 0.00704 -0.68258 18 O 0.01043 0.01707 0.12461 19 O -0.00758 0.04194 0.21590 20 O -0.04996 0.01274 -0.08509 21 O 0.04871 0.01038 -0.09235 22 O -0.00453 0.05314 0.13790 23 O 0.01475 0.03103 0.02833 24 O 0.03631 -0.00692 -0.01743 25 O -0.01359 -0.01267 -0.01372 26 O -0.00639 0.01083 -0.09641 27 O -0.02874 0.07686 -0.01434 28 O 0.02623 0.06285 -0.00103 29 O -0.00602 0.00120 -0.32583 30 O 0.00169 0.01551 0.33198 31 O -0.46501 0.00006 -0.68291 32 O 0.46662 -0.00055 -0.68264 33 O 0.00366 -0.04123 0.06701 34 O -0.01437 -0.00154 0.60788 35 O 0.01648 -0.01426 -0.09519 36 O -0.01655 -0.01470 -0.10208 37 O -0.01097 0.04054 -0.11673 38 O -0.00160 -0.02784 0.03850 39 O -0.06348 0.02012 0.01779 40 O 0.04267 0.02696 0.02155 41 O 0.04643 0.04596 0.17248 42 O -0.05199 -0.08890 -0.00101 43 O 0.02244 -0.06341 -0.00956 44 O -0.00067 -0.01052 1.67273 45 O 0.00077 0.00530 1.66666 46 O 0.00065 0.00016 1.66903 47 Ru -0.00056 0.01632 1.64563 48 Ru 0.00112 -0.02026 -2.52978 49 Ru -0.00187 0.00121 0.21774 50 Ru 0.00875 0.00746 -0.36889 51 Ru 0.01645 -0.09856 0.10433 52 Ru -0.01127 -0.08105 -0.00550 53 Ru -0.00714 0.21816 -0.19717 54 Ru 0.02415 0.39417 0.01805 55 Ru 0.00050 -0.00601 1.66137 56 Ru -0.00242 0.00153 -2.54252 57 Ru -0.00064 -0.04700 0.34406 58 Ru 0.00978 0.05325 -0.26010 59 Ru 0.01531 0.08686 0.06491 60 Ru -0.02831 0.05120 -0.06817 61 Ru 0.03581 -0.37235 -0.11323 62 Ru 0.00075 -0.01078 1.61448 63 Ru -0.00143 0.01487 -2.51946 64 Ru -0.00645 0.05658 0.40430 65 Ru 0.00994 -0.05649 -0.30347 66 Ru 0.01601 0.00687 0.07295 67 Ru 0.01437 0.01089 0.02265 68 O 0.00479 -0.00055 0.20256 69 Ni -0.00152 -0.07171 -0.02916 70 Ni -0.01583 -0.00753 -0.04130 71 O -0.13405 -0.08313 -0.00317 72 Ni 0.01783 0.06925 0.04586 73 O 0.05357 -0.05668 -0.11428 74 H -0.03930 0.05850 0.01199 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu O NiO O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.195184 0.003362 20.146980 ( 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 0.012195 0.101459 23.337867 ( 0.0000, 0.0000, 0.0000) 9 O 3.191488 0.007501 22.720488 ( 0.0000, 0.0000, 0.0000) 10 O 1.244070 1.572070 21.393469 ( 0.0000, 0.0000, 0.0000) 11 O 5.142953 1.571518 21.395964 ( 0.0000, 0.0000, 0.0000) 12 O 0.010791 0.065192 25.916373 ( 0.0000, 0.0000, 0.0000) 13 O 4.403460 1.486918 24.777480 ( 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 3.196023 3.116449 20.160385 ( 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 0.004028 3.068425 23.376226 ( 0.0000, 0.0000, 0.0000) 23 O 3.191927 3.102352 22.599679 ( 0.0000, 0.0000, 0.0000) 24 O 1.229737 4.672938 21.415855 ( 0.0000, 0.0000, 0.0000) 25 O 5.157229 4.673620 21.419072 ( 0.0000, 0.0000, 0.0000) 26 O -0.003581 3.044146 25.754091 ( 0.0000, 0.0000, 0.0000) 27 O 4.444932 4.648224 24.725545 ( 0.0000, 0.0000, 0.0000) 28 O 1.934412 4.673760 24.750731 ( 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 3.195660 6.225725 20.162978 ( 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 0.000140 6.164302 23.408586 ( 0.0000, 0.0000, 0.0000) 38 O 3.195686 6.238490 22.586239 ( 0.0000, 0.0000, 0.0000) 39 O 1.242512 7.787993 21.429350 ( 0.0000, 0.0000, 0.0000) 40 O 5.147209 7.789060 21.428974 ( 0.0000, 0.0000, 0.0000) 41 O -0.148437 6.159051 26.026186 ( 0.0000, 0.0000, 0.0000) 42 O 4.426924 7.784331 24.739464 ( 0.0000, 0.0000, 0.0000) 43 O 1.986791 7.772891 24.763401 ( 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 -0.003102 0.021614 21.428954 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192480 1.522713 21.457576 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208886 -0.062804 25.113656 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009688 1.452860 24.739688 ( 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 -0.005314 3.118755 21.414726 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194204 4.668572 21.420322 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.003607 4.638191 24.673623 ( 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 -0.003945 6.235576 21.458567 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193634 7.824714 21.459671 ( 0.0000, 0.0000, 0.0000) 68 O 3.215495 -0.054817 26.789952 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.201161 6.208446 24.551026 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.200729 3.111364 24.563588 ( 0.0000, 0.0000, 1.1000) 71 O 2.010093 1.493348 24.790265 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.016483 7.808674 24.692514 ( 0.0000, 0.0000, 1.1000) 73 O 0.722197 6.054000 27.179243 ( 0.0000, 0.0000, 0.0000) 74 H 0.127264 6.415107 27.869101 ( 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 09:36:53 -2.69 +inf -523.694635 3 1 +5.5567 iter: 2 09:37:52 -3.19 -2.69 -524.136314 3 1 +6.5439 iter: 3 09:38:51 -3.53 -2.26 -523.623389 3 1 +5.8853 iter: 4 09:39:50 -4.19 -3.16 -523.619571 2 1 +5.8881 iter: 5 09:40:49 -4.51 -3.25 -523.617147 2 1 +5.9249 iter: 6 09:41:48 -4.83 -3.41 -523.617315 2 1 +5.8947 iter: 7 09:42:47 -5.12 -3.36 -523.618439 2 1 +5.9871 iter: 8 09:43:46 -5.50 -3.38 -523.616515 2 1 +5.9551 iter: 9 09:44:45 -5.61 -3.57 -523.616686 2 1 +5.9650 iter: 10 09:45:43 -5.50 -3.60 -523.617083 2 1 +5.9734 iter: 11 09:46:42 -5.47 -3.68 -523.617783 2 1 +5.9932 iter: 12 09:47:41 -5.60 -3.62 -523.616794 2 1 +5.9420 iter: 13 09:48:40 -5.51 -3.66 -523.616975 2 1 +5.9715 iter: 14 09:49:39 -5.61 -3.87 -523.616857 2 1 +5.9680 iter: 15 09:50:38 -5.79 -3.94 -523.617125 2 1 +5.9747 iter: 16 09:51:37 -6.16 -3.91 -523.616735 2 1 +5.9577 iter: 17 09:52:36 -6.49 -4.02 -523.616898 2 1 +5.9634 Converged after 17 iterations. Dipole moment: (-55.751036, -53.255248, 0.012114) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.961141) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012457) 1 O ( 0.000000, 0.000000, 0.027878) 2 O ( 0.000000, 0.000000, -0.021849) 3 O ( 0.000000, 0.000000, -0.021718) 4 O ( 0.000000, 0.000000, -0.020547) 5 O ( 0.000000, 0.000000, 0.006956) 6 O ( 0.000000, 0.000000, -0.000681) 7 O ( 0.000000, 0.000000, -0.001340) 8 O ( 0.000000, 0.000000, 0.040320) 9 O ( 0.000000, 0.000000, -0.009983) 10 O ( 0.000000, 0.000000, -0.001334) 11 O ( 0.000000, 0.000000, -0.001463) 12 O ( 0.000000, 0.000000, 0.256658) 13 O ( 0.000000, 0.000000, 0.047852) 14 O ( 0.000000, 0.000000, -0.005006) 15 O ( 0.000000, 0.000000, 0.027653) 16 O ( 0.000000, 0.000000, -0.024067) 17 O ( 0.000000, 0.000000, -0.024304) 18 O ( 0.000000, 0.000000, -0.006181) 19 O ( 0.000000, 0.000000, 0.011413) 20 O ( 0.000000, 0.000000, -0.001242) 21 O ( 0.000000, 0.000000, -0.001884) 22 O ( 0.000000, 0.000000, -0.024787) 23 O ( 0.000000, 0.000000, 0.075599) 24 O ( 0.000000, 0.000000, -0.002600) 25 O ( 0.000000, 0.000000, -0.000512) 26 O ( 0.000000, 0.000000, 0.058372) 27 O ( 0.000000, 0.000000, 0.080258) 28 O ( 0.000000, 0.000000, 0.058616) 29 O ( 0.000000, 0.000000, -0.019743) 30 O ( 0.000000, 0.000000, 0.026069) 31 O ( 0.000000, 0.000000, -0.026922) 32 O ( 0.000000, 0.000000, -0.026896) 33 O ( 0.000000, 0.000000, -0.005472) 34 O ( 0.000000, 0.000000, 0.003144) 35 O ( 0.000000, 0.000000, -0.000646) 36 O ( 0.000000, 0.000000, -0.001341) 37 O ( 0.000000, 0.000000, 0.021037) 38 O ( 0.000000, 0.000000, 0.060491) 39 O ( 0.000000, 0.000000, -0.000977) 40 O ( 0.000000, 0.000000, 0.000273) 41 O ( 0.000000, 0.000000, 0.050162) 42 O ( 0.000000, 0.000000, 0.040252) 43 O ( 0.000000, 0.000000, 0.044963) 44 O ( 0.000000, 0.000000, 0.162563) 45 O ( 0.000000, 0.000000, 0.164709) 46 O ( 0.000000, 0.000000, 0.163487) 47 Ru ( 0.000000, 0.000000, -0.352954) 48 Ru ( 0.000000, 0.000000, 0.662012) 49 Ru ( 0.000000, 0.000000, -0.104186) 50 Ru ( 0.000000, 0.000000, 0.110654) 51 Ru ( 0.000000, 0.000000, -0.243494) 52 Ru ( 0.000000, 0.000000, 0.054583) 53 Ru ( 0.000000, 0.000000, -0.005834) 54 Ru ( 0.000000, 0.000000, 0.807321) 55 Ru ( 0.000000, 0.000000, -0.274415) 56 Ru ( 0.000000, 0.000000, 0.669604) 57 Ru ( 0.000000, 0.000000, -0.107273) 58 Ru ( 0.000000, 0.000000, 0.006478) 59 Ru ( 0.000000, 0.000000, -0.093363) 60 Ru ( 0.000000, 0.000000, -0.033016) 61 Ru ( 0.000000, 0.000000, -0.298938) 62 Ru ( 0.000000, 0.000000, -0.398227) 63 Ru ( 0.000000, 0.000000, 0.658534) 64 Ru ( 0.000000, 0.000000, -0.095926) 65 Ru ( 0.000000, 0.000000, 0.068154) 66 Ru ( 0.000000, 0.000000, 0.071926) 67 Ru ( 0.000000, 0.000000, -0.127992) 68 O ( 0.000000, 0.000000, -0.012531) 69 Ni ( 0.000000, 0.000000, 1.079717) 70 Ni ( 0.000000, 0.000000, 1.175646) 71 O ( 0.000000, 0.000000, 0.043373) 72 Ni ( 0.000000, 0.000000, 1.021954) 73 O ( 0.000000, 0.000000, 0.007394) 74 H ( 0.000000, 0.000000, 0.000070) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +399.248076 Potential: -552.680145 External: +0.000000 XC: -394.521386 Entropy (-ST): -0.361006 Local: +24.517060 -------------------------- Free energy: -523.797401 Extrapolated: -523.616898 Dipole-layer corrected work functions: 5.630482, 5.593729 eV Spin contamination: 2.785863 electrons Fermi level: -5.61211 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -5.81941 0.32814 -5.56340 0.09136 0 341 -5.78789 0.32371 -5.50961 0.03802 0 342 -5.71523 0.29573 -5.46060 0.01536 0 343 -5.69276 0.27794 -5.45853 0.01477 1 340 -5.78978 0.32406 -5.52898 0.05314 1 341 -5.73898 0.30891 -5.48345 0.02363 1 342 -5.71974 0.29864 -5.44915 0.01233 1 343 -5.68664 0.27206 -5.37950 0.00315 No gap Forces in eV/Ang: 0 O -0.00053 0.00552 -0.32283 1 O 0.00061 -0.00348 0.36833 2 O -0.47938 -0.00652 -0.67877 3 O 0.47836 -0.00854 -0.67748 4 O 0.00310 0.00185 -0.01115 5 O -0.01082 0.02552 0.49455 6 O 0.00757 0.02893 -0.08417 7 O -0.00828 0.03127 -0.09208 8 O 0.00199 0.03219 -0.04262 9 O 0.00230 -0.00106 -0.01170 10 O 0.00685 -0.00198 0.00512 11 O -0.01079 -0.00045 0.00311 12 O 0.00905 -0.00262 0.05656 13 O 0.02109 -0.00845 -0.01462 14 O -0.00146 0.00654 -0.30930 15 O -0.00026 0.01819 0.36388 16 O -0.47807 0.00633 -0.67853 17 O 0.47674 0.00642 -0.67757 18 O 0.00286 0.00527 0.03941 19 O -0.00491 0.05045 0.23326 20 O -0.05283 0.00995 -0.07722 21 O 0.05155 0.00729 -0.08371 22 O 0.00917 0.02327 0.01620 23 O 0.00036 0.01128 0.00159 24 O 0.00382 -0.00408 -0.01198 25 O 0.00204 -0.00261 -0.00862 26 O -0.00813 -0.01039 0.02628 27 O 0.02491 -0.00388 -0.01301 28 O -0.01692 0.00671 -0.01857 29 O -0.00595 -0.00303 -0.32876 30 O 0.00164 -0.00845 0.33000 31 O -0.45985 0.00375 -0.67861 32 O 0.46138 0.00320 -0.67811 33 O 0.00130 -0.01675 0.02335 34 O -0.01260 -0.00413 0.61695 35 O 0.01751 -0.01996 -0.09398 36 O -0.01824 -0.02005 -0.10024 37 O 0.00204 0.01873 0.01484 38 O -0.00157 -0.01444 0.00015 39 O -0.00971 0.00180 -0.00299 40 O 0.00600 0.00223 0.00051 41 O -0.01682 -0.02722 -0.02088 42 O -0.00943 -0.01062 -0.01076 43 O -0.00002 -0.00441 -0.01078 44 O -0.00060 -0.00729 1.64228 45 O 0.00068 0.00387 1.64023 46 O 0.00050 -0.00101 1.64438 47 Ru -0.00055 0.01414 1.64716 48 Ru 0.00100 -0.00222 -2.52863 49 Ru -0.00220 -0.00202 0.17965 50 Ru 0.00872 0.00099 -0.35639 51 Ru 0.00484 0.01456 -0.02736 52 Ru -0.00595 -0.02836 0.01241 53 Ru -0.00957 0.06053 -0.04585 54 Ru 0.00319 0.02785 0.02738 55 Ru 0.00053 -0.00517 1.67954 56 Ru -0.00209 -0.00109 -2.51417 57 Ru -0.00014 -0.04720 0.37772 58 Ru 0.00942 0.05780 -0.24407 59 Ru 0.00992 0.00245 0.02467 60 Ru -0.00280 0.00845 0.00229 61 Ru -0.00672 -0.01904 -0.00680 62 Ru 0.00075 -0.00996 1.63836 63 Ru -0.00154 -0.00084 -2.51921 64 Ru -0.00612 0.06092 0.41379 65 Ru 0.01099 -0.05687 -0.30090 66 Ru 0.00405 -0.01734 -0.01889 67 Ru -0.00088 0.02376 0.00988 68 O 0.00294 -0.00494 0.05074 69 Ni -0.00364 -0.00738 -0.00226 70 Ni -0.00818 -0.03060 0.00980 71 O -0.02147 -0.01562 -0.03054 72 Ni 0.00014 0.00730 -0.02448 73 O 0.05381 -0.02999 0.02060 74 H 0.00627 0.02991 -0.00181 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu O NiO O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.195228 0.003395 20.146789 ( 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 0.012212 0.101963 23.337279 ( 0.0000, 0.0000, 0.0000) 9 O 3.191522 0.007487 22.720356 ( 0.0000, 0.0000, 0.0000) 10 O 1.244174 1.572028 21.393545 ( 0.0000, 0.0000, 0.0000) 11 O 5.142797 1.571500 21.396008 ( 0.0000, 0.0000, 0.0000) 12 O 0.010937 0.065216 25.917161 ( 0.0000, 0.0000, 0.0000) 13 O 4.403700 1.486811 24.777215 ( 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 3.196062 3.116552 20.160956 ( 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 0.004180 3.068814 23.376433 ( 0.0000, 0.0000, 0.0000) 23 O 3.191926 3.102517 22.599727 ( 0.0000, 0.0000, 0.0000) 24 O 1.229792 4.672877 21.415679 ( 0.0000, 0.0000, 0.0000) 25 O 5.157267 4.673581 21.418942 ( 0.0000, 0.0000, 0.0000) 26 O -0.003694 3.043961 25.754531 ( 0.0000, 0.0000, 0.0000) 27 O 4.445276 4.648157 24.725277 ( 0.0000, 0.0000, 0.0000) 28 O 1.934157 4.673837 24.750371 ( 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 3.195679 6.225457 20.163326 ( 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 0.000179 6.164533 23.408762 ( 0.0000, 0.0000, 0.0000) 38 O 3.195663 6.238282 22.586244 ( 0.0000, 0.0000, 0.0000) 39 O 1.242375 7.788019 21.429305 ( 0.0000, 0.0000, 0.0000) 40 O 5.147292 7.789090 21.428982 ( 0.0000, 0.0000, 0.0000) 41 O -0.148647 6.158634 26.025857 ( 0.0000, 0.0000, 0.0000) 42 O 4.426772 7.784172 24.739300 ( 0.0000, 0.0000, 0.0000) 43 O 1.986788 7.772825 24.763242 ( 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 -0.003043 0.021973 21.428462 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192401 1.522347 21.457718 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208756 -0.062033 25.113219 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009696 1.452937 24.740140 ( 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 -0.005180 3.118705 21.415002 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194182 4.668642 21.420352 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.003435 4.638198 24.673632 ( 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 -0.003899 6.235247 21.458274 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193615 7.825069 21.459768 ( 0.0000, 0.0000, 0.0000) 68 O 3.215540 -0.054900 26.790503 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.201112 6.208381 24.551020 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.200611 3.110923 24.563775 ( 0.0000, 0.0000, 1.1000) 71 O 2.009829 1.493133 24.789772 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.016476 7.808698 24.692122 ( 0.0000, 0.0000, 1.1000) 73 O 0.722918 6.053588 27.179588 ( 0.0000, 0.0000, 0.0000) 74 H 0.127426 6.415520 27.869033 ( 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 09:55:07 -3.84 +inf -523.925531 2 1 +4.8119 iter: 2 09:56:05 -2.92 -2.38 -526.518971 3 1 +5.6924 iter: 3 09:57:04 -3.13 -1.86 -523.612745 3 1 +5.6032 iter: 4 09:58:02 -3.98 -3.15 -523.614022 2 1 +5.7162 iter: 5 09:59:01 -4.29 -3.28 -523.615102 2 1 +5.9055 iter: 6 09:59:59 -4.65 -3.57 -523.615196 2 1 +5.9649 iter: 7 10:00:58 -5.04 -3.86 -523.615599 2 1 +5.9574 iter: 8 10:01:57 -5.40 -3.87 -523.616117 2 1 +5.9921 iter: 9 10:02:55 -6.11 -3.96 -523.616030 2 1 +5.9881 iter: 10 10:03:54 -6.16 -4.11 -523.616364 2 1 +5.9909 Converged after 10 iterations. Dipole moment: (-55.752953, -53.341030, 0.012160) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.974481) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012268) 1 O ( 0.000000, 0.000000, 0.028475) 2 O ( 0.000000, 0.000000, -0.020795) 3 O ( 0.000000, 0.000000, -0.020657) 4 O ( 0.000000, 0.000000, -0.020361) 5 O ( 0.000000, 0.000000, 0.006527) 6 O ( 0.000000, 0.000000, -0.000658) 7 O ( 0.000000, 0.000000, -0.001308) 8 O ( 0.000000, 0.000000, 0.041134) 9 O ( 0.000000, 0.000000, -0.009182) 10 O ( 0.000000, 0.000000, -0.001137) 11 O ( 0.000000, 0.000000, -0.001324) 12 O ( 0.000000, 0.000000, 0.253655) 13 O ( 0.000000, 0.000000, 0.047379) 14 O ( 0.000000, 0.000000, -0.004591) 15 O ( 0.000000, 0.000000, 0.027894) 16 O ( 0.000000, 0.000000, -0.022554) 17 O ( 0.000000, 0.000000, -0.022793) 18 O ( 0.000000, 0.000000, -0.006100) 19 O ( 0.000000, 0.000000, 0.011060) 20 O ( 0.000000, 0.000000, -0.001141) 21 O ( 0.000000, 0.000000, -0.001763) 22 O ( 0.000000, 0.000000, -0.024065) 23 O ( 0.000000, 0.000000, 0.075357) 24 O ( 0.000000, 0.000000, -0.002487) 25 O ( 0.000000, 0.000000, -0.000460) 26 O ( 0.000000, 0.000000, 0.056071) 27 O ( 0.000000, 0.000000, 0.078454) 28 O ( 0.000000, 0.000000, 0.057452) 29 O ( 0.000000, 0.000000, -0.018743) 30 O ( 0.000000, 0.000000, 0.026265) 31 O ( 0.000000, 0.000000, -0.025489) 32 O ( 0.000000, 0.000000, -0.025458) 33 O ( 0.000000, 0.000000, -0.005391) 34 O ( 0.000000, 0.000000, 0.003003) 35 O ( 0.000000, 0.000000, -0.000582) 36 O ( 0.000000, 0.000000, -0.001274) 37 O ( 0.000000, 0.000000, 0.021564) 38 O ( 0.000000, 0.000000, 0.060783) 39 O ( 0.000000, 0.000000, -0.000952) 40 O ( 0.000000, 0.000000, 0.000213) 41 O ( 0.000000, 0.000000, 0.050716) 42 O ( 0.000000, 0.000000, 0.039767) 43 O ( 0.000000, 0.000000, 0.044414) 44 O ( 0.000000, 0.000000, 0.161349) 45 O ( 0.000000, 0.000000, 0.163295) 46 O ( 0.000000, 0.000000, 0.161863) 47 Ru ( 0.000000, 0.000000, -0.346905) 48 Ru ( 0.000000, 0.000000, 0.664299) 49 Ru ( 0.000000, 0.000000, -0.102479) 50 Ru ( 0.000000, 0.000000, 0.106348) 51 Ru ( 0.000000, 0.000000, -0.232998) 52 Ru ( 0.000000, 0.000000, 0.050671) 53 Ru ( 0.000000, 0.000000, -0.006333) 54 Ru ( 0.000000, 0.000000, 0.780758) 55 Ru ( 0.000000, 0.000000, -0.259115) 56 Ru ( 0.000000, 0.000000, 0.653524) 57 Ru ( 0.000000, 0.000000, -0.104566) 58 Ru ( 0.000000, 0.000000, 0.007349) 59 Ru ( 0.000000, 0.000000, -0.088592) 60 Ru ( 0.000000, 0.000000, -0.030732) 61 Ru ( 0.000000, 0.000000, -0.286790) 62 Ru ( 0.000000, 0.000000, -0.372268) 63 Ru ( 0.000000, 0.000000, 0.657647) 64 Ru ( 0.000000, 0.000000, -0.093522) 65 Ru ( 0.000000, 0.000000, 0.066443) 66 Ru ( 0.000000, 0.000000, 0.066297) 67 Ru ( 0.000000, 0.000000, -0.120720) 68 O ( 0.000000, 0.000000, -0.012705) 69 Ni ( 0.000000, 0.000000, 1.068196) 70 Ni ( 0.000000, 0.000000, 1.168400) 71 O ( 0.000000, 0.000000, 0.042802) 72 Ni ( 0.000000, 0.000000, 1.016751) 73 O ( 0.000000, 0.000000, 0.007710) 74 H ( 0.000000, 0.000000, 0.000075) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +399.365514 Potential: -552.874778 External: +0.000000 XC: -394.439912 Entropy (-ST): -0.362203 Local: +24.513913 -------------------------- Free energy: -523.797465 Extrapolated: -523.616364 Dipole-layer corrected work functions: 5.632617, 5.595725 eV Spin contamination: 2.673749 electrons Fermi level: -5.61417 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -5.82097 0.32809 -5.56622 0.09236 0 341 -5.79143 0.32398 -5.51292 0.03887 0 342 -5.71691 0.29547 -5.46241 0.01529 0 343 -5.69412 0.27729 -5.46027 0.01467 1 340 -5.79150 0.32399 -5.53114 0.05323 1 341 -5.74157 0.30914 -5.48542 0.02359 1 342 -5.72229 0.29894 -5.45129 0.01235 1 343 -5.68851 0.27186 -5.38197 0.00318 No gap Forces in eV/Ang: 0 O -0.00051 0.00204 -0.32159 1 O 0.00051 -0.00214 0.37572 2 O -0.47629 -0.00902 -0.68152 3 O 0.47529 -0.01099 -0.68026 4 O 0.00534 0.00702 -0.02227 5 O -0.01161 0.02297 0.49181 6 O 0.00907 0.02539 -0.08434 7 O -0.00968 0.02765 -0.09277 8 O -0.00071 0.02217 -0.10744 9 O 0.00617 0.00030 -0.01418 10 O 0.01887 -0.00390 -0.00107 11 O -0.02478 -0.00129 0.00039 12 O 0.00885 -0.03228 0.09418 13 O 0.04071 -0.02063 -0.01417 14 O -0.00166 0.00807 -0.30775 15 O -0.00039 0.02239 0.37488 16 O -0.48492 0.00538 -0.67776 17 O 0.48361 0.00542 -0.67680 18 O 0.00393 0.01313 0.05989 19 O -0.00588 0.04751 0.22913 20 O -0.05673 0.01035 -0.08476 21 O 0.05561 0.00806 -0.09158 22 O 0.00344 0.04626 0.07603 23 O 0.00437 0.01855 0.00141 24 O 0.01125 -0.00383 -0.01651 25 O 0.00169 -0.00359 -0.00853 26 O -0.00433 -0.01305 -0.02648 27 O 0.00496 0.01608 -0.02666 28 O 0.00825 0.02980 -0.01891 29 O -0.00566 -0.00181 -0.33096 30 O 0.00162 -0.01392 0.33898 31 O -0.45839 0.00724 -0.68088 32 O 0.45997 0.00664 -0.68048 33 O 0.00113 -0.03548 0.03526 34 O -0.01294 -0.00327 0.61500 35 O 0.01971 -0.01667 -0.09439 36 O -0.02014 -0.01693 -0.10161 37 O 0.00012 0.02964 -0.02272 38 O 0.00093 -0.02085 0.01487 39 O -0.02938 0.00630 0.01368 40 O 0.02013 0.00803 0.01779 41 O 0.00751 -0.01699 0.03547 42 O -0.01926 -0.04121 -0.01183 43 O 0.00246 -0.03296 -0.00858 44 O -0.00056 -0.00587 1.62928 45 O 0.00067 -0.00167 1.62863 46 O 0.00050 0.00317 1.63437 47 Ru -0.00048 0.01177 1.63010 48 Ru 0.00101 -0.00722 -2.53545 49 Ru -0.00105 -0.00020 0.19669 50 Ru 0.00792 0.00575 -0.35835 51 Ru 0.00031 -0.04439 0.04967 52 Ru 0.00224 -0.01320 -0.00621 53 Ru -0.00095 0.03488 -0.01783 54 Ru 0.00108 0.11402 0.01021 55 Ru 0.00048 0.00883 1.67316 56 Ru -0.00207 -0.00281 -2.50187 57 Ru 0.00084 -0.04184 0.36070 58 Ru 0.00878 0.05460 -0.24833 59 Ru 0.00029 0.02696 -0.00330 60 Ru -0.00475 0.00984 -0.01182 61 Ru 0.00872 -0.12412 -0.01882 62 Ru 0.00080 -0.02142 1.63422 63 Ru -0.00155 0.00605 -2.52578 64 Ru -0.00578 0.05255 0.40109 65 Ru 0.01024 -0.05874 -0.29866 66 Ru 0.00396 0.01505 0.03565 67 Ru 0.00764 -0.00002 0.01778 68 O 0.00614 -0.00874 0.05610 69 Ni -0.00395 -0.01533 0.00303 70 Ni -0.00821 0.00227 0.00356 71 O -0.03981 -0.02499 -0.02799 72 Ni 0.00336 0.01164 -0.00285 73 O 0.05081 -0.01470 -0.01184 74 H 0.03035 0.03229 -0.01510 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu O NiO O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.197307 0.004659 20.135586 ( 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 0.013220 0.122514 23.302977 ( 0.0000, 0.0000, 0.0000) 9 O 3.193018 0.007387 22.714525 ( 0.0000, 0.0000, 0.0000) 10 O 1.249368 1.571181 21.396746 ( 0.0000, 0.0000, 0.0000) 11 O 5.135073 1.571572 21.398158 ( 0.0000, 0.0000, 0.0000) 12 O 0.016598 0.063207 25.952886 ( 0.0000, 0.0000, 0.0000) 13 O 4.418436 1.478832 24.767761 ( 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 3.197849 3.121745 20.189358 ( 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 0.009913 3.086671 23.392212 ( 0.0000, 0.0000, 0.0000) 23 O 3.192422 3.109995 22.602822 ( 0.0000, 0.0000, 0.0000) 24 O 1.233493 4.670403 21.408092 ( 0.0000, 0.0000, 0.0000) 25 O 5.158345 4.671966 21.413291 ( 0.0000, 0.0000, 0.0000) 26 O -0.008471 3.038807 25.768526 ( 0.0000, 0.0000, 0.0000) 27 O 4.458784 4.649033 24.713896 ( 0.0000, 0.0000, 0.0000) 28 O 1.925698 4.680958 24.736836 ( 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 3.196401 6.212489 20.180305 ( 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 0.001273 6.173544 23.411474 ( 0.0000, 0.0000, 0.0000) 38 O 3.194555 6.228990 22.587425 ( 0.0000, 0.0000, 0.0000) 39 O 1.234973 7.789637 21.428209 ( 0.0000, 0.0000, 0.0000) 40 O 5.151836 7.791207 21.429930 ( 0.0000, 0.0000, 0.0000) 41 O -0.157819 6.142196 26.014736 ( 0.0000, 0.0000, 0.0000) 42 O 4.418689 7.773523 24.732354 ( 0.0000, 0.0000, 0.0000) 43 O 1.987212 7.766854 24.756282 ( 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 -0.000552 0.034759 21.409906 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189168 1.505789 21.463029 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203435 -0.028463 25.094689 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.010589 1.460059 24.757646 ( 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 0.000324 3.118685 21.427422 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192861 4.672314 21.420810 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.002690 4.633090 24.670707 ( 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 -0.001825 6.222633 21.447740 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193304 7.839938 21.464306 ( 0.0000, 0.0000, 0.0000) 68 O 3.217312 -0.058283 26.814989 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.199159 6.204413 24.550222 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.195748 3.093162 24.569593 ( 0.0000, 0.0000, 1.1000) 71 O 1.994729 1.481538 24.770725 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.016828 7.811003 24.678780 ( 0.0000, 0.0000, 1.1000) 73 O 0.754293 6.035683 27.194244 ( 0.0000, 0.0000, 0.0000) 74 H 0.133624 6.432250 27.864913 ( 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 10:06:25 -1.24 +inf -532.690714 37 1 +4.5692 iter: 2 10:07:24 -1.30 -1.66 -614.277574 35 1 +2.7857 iter: 3 10:08:23 -1.51 -1.24 -524.313614 36 1 +4.8840 iter: 4 10:09:21 -2.30 -2.22 -523.767556 4 1 +5.4171 iter: 5 10:10:20 -2.97 -2.39 -523.590042 2 1 +5.4200 iter: 6 10:11:19 -2.91 -2.53 -523.656078 3 1 +5.9111 iter: 7 10:12:17 -3.20 -2.43 -523.463445 3 1 +5.6823 iter: 8 10:13:16 -3.60 -2.77 -523.464348 3 1 +5.8341 iter: 9 10:14:15 -3.53 -2.82 -523.490803 3 1 +5.9966 iter: 10 10:15:13 -3.82 -2.79 -523.482745 3 1 +6.1165 iter: 11 10:16:12 -4.14 -2.89 -523.480039 3 1 +6.0597 iter: 12 10:17:10 -4.07 -2.89 -523.472299 3 1 +6.0950 iter: 13 10:18:09 -4.01 -2.99 -523.472583 3 1 +5.9932 iter: 14 10:19:07 -4.38 -2.95 -523.470301 2 1 +6.0889 iter: 15 10:20:06 -4.66 -3.06 -523.466654 2 1 +6.0162 iter: 16 10:21:05 -4.56 -3.07 -523.463671 2 1 +6.0435 iter: 17 10:22:03 -4.67 -3.18 -523.462167 2 1 +6.0110 iter: 18 10:23:02 -4.65 -3.20 -523.464570 2 1 +6.0939 iter: 19 10:24:01 -4.66 -3.19 -523.460521 2 1 +6.0256 iter: 20 10:25:00 -4.76 -3.37 -523.461297 2 1 +6.0445 iter: 21 10:25:58 -4.66 -3.41 -523.460494 2 1 +6.0215 iter: 22 10:26:57 -5.07 -3.53 -523.461608 2 1 +6.0332 iter: 23 10:27:56 -5.36 -3.49 -523.460652 2 1 +5.9891 iter: 24 10:28:54 -5.60 -3.55 -523.460851 2 1 +5.9931 iter: 25 10:29:53 -5.68 -3.62 -523.460869 2 1 +5.9744 iter: 26 10:30:51 -5.55 -3.63 -523.461105 2 1 +5.9812 iter: 27 10:31:50 -5.97 -3.68 -523.460879 2 1 +5.9667 iter: 28 10:32:49 -6.06 -3.68 -523.461171 2 1 +5.9777 iter: 29 10:33:47 -5.95 -3.70 -523.460889 2 1 +5.9699 iter: 30 10:34:46 -5.98 -3.76 -523.461108 2 1 +5.9752 iter: 31 10:35:45 -5.94 -3.73 -523.460582 2 1 +5.9592 iter: 32 10:36:43 -6.20 -3.83 -523.460701 2 1 +5.9637 iter: 33 10:37:42 -5.98 -3.85 -523.460448 2 1 +5.9526 iter: 34 10:38:40 -5.83 -3.90 -523.460486 2 1 +5.9570 iter: 35 10:39:39 -6.04 -3.93 -523.460304 2 1 +5.9436 iter: 36 10:40:37 -6.12 -3.88 -523.460410 2 1 +5.9555 iter: 37 10:41:36 -6.33 -3.93 -523.460290 2 1 +5.9487 iter: 38 10:42:35 -6.39 -3.94 -523.460314 2 1 +5.9520 iter: 39 10:43:33 -6.52 -3.95 -523.460222 2 1 +5.9460 iter: 40 10:44:32 -6.78 -3.93 -523.460301 2 1 +5.9524 iter: 41 10:45:31 -6.99 -3.95 -523.460232 2 1 +5.9481 iter: 42 10:46:29 -6.79 -3.96 -523.460265 2 1 +5.9508 iter: 43 10:47:28 -6.90 -3.98 -523.460222 2 1 +5.9475 iter: 44 10:48:27 -6.99 -3.99 -523.460323 2 1 +5.9540 iter: 45 10:49:25 -7.07 -4.01 -523.460270 2 1 +5.9506 Converged after 45 iterations. Dipole moment: (-55.897861, -56.418716, -0.039380) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.949565) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.013916) 1 O ( 0.000000, 0.000000, 0.028642) 2 O ( 0.000000, 0.000000, -0.022886) 3 O ( 0.000000, 0.000000, -0.022807) 4 O ( 0.000000, 0.000000, -0.025144) 5 O ( 0.000000, 0.000000, 0.005563) 6 O ( 0.000000, 0.000000, -0.000995) 7 O ( 0.000000, 0.000000, -0.001546) 8 O ( 0.000000, 0.000000, 0.040779) 9 O ( 0.000000, 0.000000, -0.010824) 10 O ( 0.000000, 0.000000, -0.000866) 11 O ( 0.000000, 0.000000, -0.001465) 12 O ( 0.000000, 0.000000, 0.273935) 13 O ( 0.000000, 0.000000, 0.049726) 14 O ( 0.000000, 0.000000, -0.004802) 15 O ( 0.000000, 0.000000, 0.026560) 16 O ( 0.000000, 0.000000, -0.024637) 17 O ( 0.000000, 0.000000, -0.024835) 18 O ( 0.000000, 0.000000, -0.005828) 19 O ( 0.000000, 0.000000, 0.011057) 20 O ( 0.000000, 0.000000, -0.001428) 21 O ( 0.000000, 0.000000, -0.002059) 22 O ( 0.000000, 0.000000, -0.023653) 23 O ( 0.000000, 0.000000, 0.077008) 24 O ( 0.000000, 0.000000, -0.003254) 25 O ( 0.000000, 0.000000, -0.001665) 26 O ( 0.000000, 0.000000, 0.062200) 27 O ( 0.000000, 0.000000, 0.076203) 28 O ( 0.000000, 0.000000, 0.060122) 29 O ( 0.000000, 0.000000, -0.019631) 30 O ( 0.000000, 0.000000, 0.026170) 31 O ( 0.000000, 0.000000, -0.027596) 32 O ( 0.000000, 0.000000, -0.027615) 33 O ( 0.000000, 0.000000, -0.005934) 34 O ( 0.000000, 0.000000, 0.002967) 35 O ( 0.000000, 0.000000, -0.001036) 36 O ( 0.000000, 0.000000, -0.001690) 37 O ( 0.000000, 0.000000, 0.022350) 38 O ( 0.000000, 0.000000, 0.063905) 39 O ( 0.000000, 0.000000, -0.000144) 40 O ( 0.000000, 0.000000, 0.000972) 41 O ( 0.000000, 0.000000, 0.051996) 42 O ( 0.000000, 0.000000, 0.041982) 43 O ( 0.000000, 0.000000, 0.047314) 44 O ( 0.000000, 0.000000, 0.164058) 45 O ( 0.000000, 0.000000, 0.164694) 46 O ( 0.000000, 0.000000, 0.163620) 47 Ru ( 0.000000, 0.000000, -0.378520) 48 Ru ( 0.000000, 0.000000, 0.667960) 49 Ru ( 0.000000, 0.000000, -0.098228) 50 Ru ( 0.000000, 0.000000, 0.113350) 51 Ru ( 0.000000, 0.000000, -0.235211) 52 Ru ( 0.000000, 0.000000, 0.023044) 53 Ru ( 0.000000, 0.000000, -0.020133) 54 Ru ( 0.000000, 0.000000, 0.832933) 55 Ru ( 0.000000, 0.000000, -0.277256) 56 Ru ( 0.000000, 0.000000, 0.658242) 57 Ru ( 0.000000, 0.000000, -0.117832) 58 Ru ( 0.000000, 0.000000, 0.007247) 59 Ru ( 0.000000, 0.000000, -0.096391) 60 Ru ( 0.000000, 0.000000, -0.030847) 61 Ru ( 0.000000, 0.000000, -0.320545) 62 Ru ( 0.000000, 0.000000, -0.397386) 63 Ru ( 0.000000, 0.000000, 0.671755) 64 Ru ( 0.000000, 0.000000, -0.103834) 65 Ru ( 0.000000, 0.000000, 0.064653) 66 Ru ( 0.000000, 0.000000, 0.075495) 67 Ru ( 0.000000, 0.000000, -0.148343) 68 O ( 0.000000, 0.000000, -0.015764) 69 Ni ( 0.000000, 0.000000, 1.077315) 70 Ni ( 0.000000, 0.000000, 1.204267) 71 O ( 0.000000, 0.000000, 0.044110) 72 Ni ( 0.000000, 0.000000, 1.045754) 73 O ( 0.000000, 0.000000, 0.007444) 74 H ( 0.000000, 0.000000, 0.000023) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +394.237941 Potential: -548.815498 External: +0.000000 XC: -393.288834 Entropy (-ST): -0.361050 Local: +24.586646 -------------------------- Free energy: -523.640795 Extrapolated: -523.460270 Dipole-layer corrected work functions: 5.630552, 5.750029 eV Spin contamination: 2.911702 electrons Fermi level: -5.69029 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -5.89470 0.32784 -5.64742 0.09930 0 341 -5.87103 0.32460 -5.58637 0.03707 0 342 -5.79512 0.29686 -5.53793 0.01511 0 343 -5.76364 0.27086 -5.53645 0.01469 1 340 -5.87364 0.32503 -5.61024 0.05595 1 341 -5.82866 0.31363 -5.55545 0.02105 1 342 -5.80134 0.30071 -5.52500 0.01179 1 343 -5.75412 0.26063 -5.45687 0.00310 No gap Forces in eV/Ang: 0 O -0.00009 0.00144 -0.32418 1 O -0.00132 -0.00345 0.39370 2 O -0.47109 -0.01062 -0.68088 3 O 0.46956 -0.01262 -0.67969 4 O -0.02637 -0.03257 0.11120 5 O -0.00430 0.03863 0.37967 6 O 0.01213 0.05545 -0.07627 7 O -0.01168 0.05750 -0.07930 8 O 0.00378 0.01880 0.54405 9 O -0.02208 -0.00215 0.36556 10 O 0.02461 0.09153 -0.05694 11 O 0.09722 0.07762 -0.04062 12 O -0.03121 0.20890 -0.46820 13 O -0.32756 0.22273 -0.00864 14 O -0.00127 0.00986 -0.30270 15 O -0.00148 0.02125 0.38406 16 O -0.48197 0.00559 -0.67604 17 O 0.48135 0.00632 -0.67525 18 O -0.02824 -0.13049 -0.53148 19 O 0.00702 0.03415 0.30790 20 O -0.06702 0.00413 -0.07303 21 O 0.06626 0.00131 -0.07685 22 O -0.05603 -0.24811 -0.20059 23 O -0.02243 -0.23258 0.03602 24 O -0.04509 -0.02397 0.07380 25 O 0.03594 -0.04115 0.04890 26 O 0.01943 0.03091 0.01410 27 O -0.27309 -0.09286 0.02424 28 O 0.08426 -0.12963 0.05283 29 O -0.00576 -0.01217 -0.33209 30 O 0.00026 -0.00974 0.34509 31 O -0.45338 0.00865 -0.68082 32 O 0.45462 0.00794 -0.68025 33 O -0.01227 0.24953 -0.29856 34 O -0.01001 -0.03900 0.56409 35 O 0.02204 -0.04249 -0.08315 36 O -0.02292 -0.04223 -0.08768 37 O -0.00211 -0.05573 -0.14469 38 O 0.00430 0.23438 -0.03620 39 O 0.07283 -0.04144 -0.02133 40 O 0.01369 -0.05388 -0.04863 41 O 0.53864 0.02328 0.51900 42 O 0.04270 0.26185 0.07004 43 O -0.00238 0.24755 0.05613 44 O -0.00069 -0.00536 1.64214 45 O 0.00055 0.00497 1.63242 46 O 0.00056 -0.00175 1.63670 47 Ru 0.00015 0.01146 1.61992 48 Ru 0.00138 0.00298 -2.53039 49 Ru 0.00912 0.00014 0.07825 50 Ru -0.00078 0.05900 -0.39221 51 Ru -0.12116 -0.29881 0.22304 52 Ru 0.10253 0.56031 -0.13183 53 Ru 0.12021 -1.12663 1.52790 54 Ru -0.03423 -0.55663 -0.05647 55 Ru 0.00083 0.00656 1.66657 56 Ru -0.00238 -0.00165 -2.48290 57 Ru 0.00920 -0.03787 0.52078 58 Ru 0.00321 0.01579 -0.23692 59 Ru -0.13804 -0.05497 -0.14502 60 Ru 0.07702 -0.14758 0.20906 61 Ru 0.11049 0.25301 0.15368 62 Ru 0.00073 -0.02035 1.62901 63 Ru -0.00082 -0.00597 -2.52928 64 Ru -0.00201 0.02770 0.49221 65 Ru 0.00810 -0.05972 -0.33933 66 Ru -0.05355 0.44894 0.18635 67 Ru 0.02164 -0.47706 -0.08258 68 O -0.04206 0.15633 -1.58180 69 Ni 0.00247 0.14031 0.00395 70 Ni 0.07084 0.34990 -0.12188 71 O 0.27007 0.23435 0.03043 72 Ni -0.04812 -0.02757 0.10357 73 O -0.96518 0.33510 -0.13522 74 H 0.55279 -0.26748 -0.39075 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu O NiO O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.195425 0.003542 20.145956 ( 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 0.012301 0.104245 23.334578 ( 0.0000, 0.0000, 0.0000) 9 O 3.191685 0.007426 22.720043 ( 0.0000, 0.0000, 0.0000) 10 O 1.244764 1.571926 21.393803 ( 0.0000, 0.0000, 0.0000) 11 O 5.142070 1.571499 21.396157 ( 0.0000, 0.0000, 0.0000) 12 O 0.011572 0.065262 25.920668 ( 0.0000, 0.0000, 0.0000) 13 O 4.404697 1.486430 24.776023 ( 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 3.196222 3.116929 20.163223 ( 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 0.004773 3.070499 23.377662 ( 0.0000, 0.0000, 0.0000) 23 O 3.191934 3.103099 22.599963 ( 0.0000, 0.0000, 0.0000) 24 O 1.230057 4.672570 21.414904 ( 0.0000, 0.0000, 0.0000) 25 O 5.157470 4.673351 21.418394 ( 0.0000, 0.0000, 0.0000) 26 O -0.004181 3.043146 25.756167 ( 0.0000, 0.0000, 0.0000) 27 O 4.446487 4.647913 24.724036 ( 0.0000, 0.0000, 0.0000) 28 O 1.933244 4.674267 24.748836 ( 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 3.195750 6.224350 20.164716 ( 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 0.000336 6.165669 23.409215 ( 0.0000, 0.0000, 0.0000) 38 O 3.195578 6.237499 22.586327 ( 0.0000, 0.0000, 0.0000) 39 O 1.241660 7.788128 21.429195 ( 0.0000, 0.0000, 0.0000) 40 O 5.147802 7.789220 21.429093 ( 0.0000, 0.0000, 0.0000) 41 O -0.148968 6.156809 26.025234 ( 0.0000, 0.0000, 0.0000) 42 O 4.426046 7.783464 24.738600 ( 0.0000, 0.0000, 0.0000) 43 O 1.986793 7.772554 24.762568 ( 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 -0.002912 0.022780 21.427017 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192187 1.521261 21.458178 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208319 -0.059649 25.112647 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009721 1.453657 24.742024 ( 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 -0.004753 3.118662 21.416025 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194128 4.668876 21.420638 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.002926 4.637487 24.673663 ( 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 -0.003729 6.234475 21.457479 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193612 7.826090 21.460261 ( 0.0000, 0.0000, 0.0000) 68 O 3.215727 -0.055151 26.791756 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.200879 6.208125 24.551009 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.200134 3.109435 24.564446 ( 0.0000, 0.0000, 1.1000) 71 O 2.008694 1.492284 24.787565 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.016425 7.808888 24.690568 ( 0.0000, 0.0000, 1.1000) 73 O 0.725393 6.052072 27.180787 ( 0.0000, 0.0000, 0.0000) 74 H 0.128816 6.417229 27.868291 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:51:57 -1.38 +inf -532.547993 35 1 +4.6788 iter: 2 10:52:55 -1.27 -1.67 -601.628229 34 1 +0.2828 iter: 3 10:53:54 -1.65 -1.28 -523.993874 36 1 +3.0798 iter: 4 10:54:53 -2.22 -2.20 -523.906833 3 1 +3.0204 iter: 5 10:55:51 -3.10 -2.26 -523.612862 3 1 +3.7830 iter: 6 10:56:50 -3.30 -2.45 -523.493970 3 1 +4.2421 iter: 7 10:57:49 -3.30 -2.60 -523.523011 3 1 +4.8303 iter: 8 10:58:48 -3.82 -2.53 -523.511749 3 1 +4.2605 iter: 9 10:59:47 -3.75 -2.62 -523.498817 3 1 +5.1589 iter: 10 11:00:45 -3.96 -2.71 -523.481465 2 1 +4.9925 iter: 11 11:01:44 -3.80 -2.73 -523.514540 3 1 +5.1996 iter: 12 11:02:43 -3.80 -2.90 -523.571281 2 1 +5.7696 iter: 13 11:03:42 -3.49 -2.87 -523.618443 3 1 +6.4018 iter: 14 11:04:41 -4.23 -2.89 -523.626842 2 1 +6.3837 iter: 15 11:05:40 -4.22 -2.88 -523.631491 3 1 +6.2871 iter: 16 11:06:39 -4.37 -2.85 -523.637215 2 1 +6.4513 iter: 17 11:07:37 -4.48 -2.85 -523.624475 2 1 +6.3920 iter: 18 11:08:36 -4.14 -2.97 -523.621081 2 1 +6.3246 iter: 19 11:09:35 -3.89 -3.05 -523.626959 2 1 +6.1111 iter: 20 11:10:34 -4.40 -2.99 -523.632221 2 1 +6.3389 iter: 21 11:11:33 -4.42 -2.99 -523.619986 2 1 +6.1773 iter: 22 11:12:31 -4.37 -3.18 -523.620273 2 1 +6.1354 iter: 23 11:13:30 -4.72 -3.20 -523.618505 3 1 +6.1071 iter: 24 11:14:29 -4.81 -3.29 -523.617719 3 1 +6.1404 iter: 25 11:15:28 -5.61 -3.42 -523.616822 2 1 +6.1062 iter: 26 11:16:26 -5.42 -3.43 -523.617607 2 1 +6.1293 iter: 27 11:17:25 -5.23 -3.45 -523.616720 2 1 +6.1188 iter: 28 11:18:24 -5.18 -3.62 -523.616710 2 1 +6.0926 iter: 29 11:19:23 -5.38 -3.77 -523.616671 2 1 +6.0450 iter: 30 11:20:21 -6.14 -3.78 -523.616989 2 1 +6.0500 iter: 31 11:21:20 -6.19 -3.81 -523.616814 2 1 +6.0238 iter: 32 11:22:19 -6.05 -3.81 -523.616878 2 1 +6.0204 iter: 33 11:23:17 -5.93 -3.88 -523.617168 2 1 +6.0081 iter: 34 11:24:16 -6.00 -3.90 -523.617577 2 1 +5.9833 iter: 35 11:25:15 -6.00 -3.90 -523.617980 2 1 +5.9589 iter: 36 11:26:13 -5.82 -3.85 -523.619011 2 1 +5.9362 iter: 37 11:27:12 -6.01 -3.81 -523.618037 2 1 +5.9503 iter: 38 11:28:11 -6.81 -3.92 -523.618136 2 1 +5.9497 iter: 39 11:29:09 -6.65 -3.97 -523.618015 2 1 +5.9441 iter: 40 11:30:08 -6.58 -4.07 -523.618000 2 1 +5.9458 Converged after 40 iterations. Dipole moment: (-55.788870, -53.598393, 0.006009) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.947665) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.013196) 1 O ( 0.000000, 0.000000, 0.027977) 2 O ( 0.000000, 0.000000, -0.022796) 3 O ( 0.000000, 0.000000, -0.022665) 4 O ( 0.000000, 0.000000, -0.021063) 5 O ( 0.000000, 0.000000, 0.006868) 6 O ( 0.000000, 0.000000, -0.000718) 7 O ( 0.000000, 0.000000, -0.001371) 8 O ( 0.000000, 0.000000, 0.040091) 9 O ( 0.000000, 0.000000, -0.010381) 10 O ( 0.000000, 0.000000, -0.001264) 11 O ( 0.000000, 0.000000, -0.001432) 12 O ( 0.000000, 0.000000, 0.259474) 13 O ( 0.000000, 0.000000, 0.048338) 14 O ( 0.000000, 0.000000, -0.004989) 15 O ( 0.000000, 0.000000, 0.027428) 16 O ( 0.000000, 0.000000, -0.024614) 17 O ( 0.000000, 0.000000, -0.024846) 18 O ( 0.000000, 0.000000, -0.006025) 19 O ( 0.000000, 0.000000, 0.011584) 20 O ( 0.000000, 0.000000, -0.001255) 21 O ( 0.000000, 0.000000, -0.001907) 22 O ( 0.000000, 0.000000, -0.024683) 23 O ( 0.000000, 0.000000, 0.075698) 24 O ( 0.000000, 0.000000, -0.002640) 25 O ( 0.000000, 0.000000, -0.000585) 26 O ( 0.000000, 0.000000, 0.059620) 27 O ( 0.000000, 0.000000, 0.080462) 28 O ( 0.000000, 0.000000, 0.059340) 29 O ( 0.000000, 0.000000, -0.019916) 30 O ( 0.000000, 0.000000, 0.026033) 31 O ( 0.000000, 0.000000, -0.028043) 32 O ( 0.000000, 0.000000, -0.028019) 33 O ( 0.000000, 0.000000, -0.005445) 34 O ( 0.000000, 0.000000, 0.003322) 35 O ( 0.000000, 0.000000, -0.000711) 36 O ( 0.000000, 0.000000, -0.001407) 37 O ( 0.000000, 0.000000, 0.021088) 38 O ( 0.000000, 0.000000, 0.060967) 39 O ( 0.000000, 0.000000, -0.000794) 40 O ( 0.000000, 0.000000, 0.000449) 41 O ( 0.000000, 0.000000, 0.050152) 42 O ( 0.000000, 0.000000, 0.040572) 43 O ( 0.000000, 0.000000, 0.045381) 44 O ( 0.000000, 0.000000, 0.163010) 45 O ( 0.000000, 0.000000, 0.164907) 46 O ( 0.000000, 0.000000, 0.163910) 47 Ru ( 0.000000, 0.000000, -0.377598) 48 Ru ( 0.000000, 0.000000, 0.665599) 49 Ru ( 0.000000, 0.000000, -0.104273) 50 Ru ( 0.000000, 0.000000, 0.112265) 51 Ru ( 0.000000, 0.000000, -0.243434) 52 Ru ( 0.000000, 0.000000, 0.048809) 53 Ru ( 0.000000, 0.000000, -0.005976) 54 Ru ( 0.000000, 0.000000, 0.814752) 55 Ru ( 0.000000, 0.000000, -0.274704) 56 Ru ( 0.000000, 0.000000, 0.667267) 57 Ru ( 0.000000, 0.000000, -0.108325) 58 Ru ( 0.000000, 0.000000, 0.005750) 59 Ru ( 0.000000, 0.000000, -0.093170) 60 Ru ( 0.000000, 0.000000, -0.031754) 61 Ru ( 0.000000, 0.000000, -0.299327) 62 Ru ( 0.000000, 0.000000, -0.407000) 63 Ru ( 0.000000, 0.000000, 0.665813) 64 Ru ( 0.000000, 0.000000, -0.097541) 65 Ru ( 0.000000, 0.000000, 0.069255) 66 Ru ( 0.000000, 0.000000, 0.072150) 67 Ru ( 0.000000, 0.000000, -0.128399) 68 O ( 0.000000, 0.000000, -0.012589) 69 Ni ( 0.000000, 0.000000, 1.080759) 70 Ni ( 0.000000, 0.000000, 1.179436) 71 O ( 0.000000, 0.000000, 0.043778) 72 Ni ( 0.000000, 0.000000, 1.025879) 73 O ( 0.000000, 0.000000, 0.007372) 74 H ( 0.000000, 0.000000, 0.000065) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +398.435022 Potential: -551.991346 External: +0.000000 XC: -394.403943 Entropy (-ST): -0.360258 Local: +24.522395 -------------------------- Free energy: -523.798130 Extrapolated: -523.618000 Dipole-layer corrected work functions: 5.629472, 5.611241 eV Spin contamination: 2.836023 electrons Fermi level: -5.62036 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -5.82657 0.32803 -5.57162 0.09131 0 341 -5.79630 0.32374 -5.51667 0.03723 0 342 -5.72308 0.29547 -5.46860 0.01529 0 343 -5.69996 0.27697 -5.46715 0.01487 1 340 -5.79801 0.32405 -5.53710 0.05303 1 341 -5.74761 0.30908 -5.49008 0.02293 1 342 -5.72841 0.29890 -5.45689 0.01221 1 343 -5.69333 0.27048 -5.38723 0.00312 No gap Forces in eV/Ang: 0 O -0.00026 0.00309 -0.31915 1 O 0.00043 -0.00190 0.37055 2 O -0.46840 -0.00821 -0.67798 3 O 0.46729 -0.01023 -0.67668 4 O -0.00076 0.00249 -0.00858 5 O -0.01039 0.02499 0.47718 6 O 0.00966 0.02957 -0.08370 7 O -0.01025 0.03192 -0.09133 8 O 0.00687 -0.00070 0.00500 9 O 0.00249 0.00160 0.02363 10 O 0.01009 0.00969 -0.00680 11 O -0.00620 0.01156 -0.00464 12 O -0.00235 -0.00789 0.01461 13 O -0.01202 0.00484 -0.01066 14 O -0.00148 0.00739 -0.31096 15 O -0.00043 0.02108 0.36590 16 O -0.47713 0.00437 -0.67499 17 O 0.47584 0.00450 -0.67398 18 O -0.00246 -0.00437 -0.03474 19 O -0.00481 0.04544 0.23747 20 O -0.05456 0.00984 -0.08226 21 O 0.05335 0.00726 -0.08870 22 O -0.00481 0.00424 0.01734 23 O 0.00181 -0.01026 0.00354 24 O 0.00532 -0.00466 -0.00429 25 O -0.00056 -0.00715 0.00131 26 O 0.00077 0.00824 -0.00668 27 O -0.04302 -0.00844 -0.01038 28 O 0.02133 -0.00135 -0.00572 29 O -0.00591 -0.00239 -0.32794 30 O 0.00140 -0.01257 0.33344 31 O -0.44672 0.00738 -0.67724 32 O 0.44823 0.00677 -0.67669 33 O -0.00171 0.01087 -0.02432 34 O -0.01206 -0.00515 0.60331 35 O 0.02072 -0.02079 -0.09374 36 O -0.02128 -0.02096 -0.10037 37 O -0.00192 0.01688 -0.03326 38 O 0.00093 0.01480 0.00574 39 O -0.00946 -0.00199 0.00813 40 O 0.01288 -0.00136 0.00730 41 O 0.07880 0.00690 0.10581 42 O -0.00993 0.02324 0.00665 43 O 0.00953 0.01778 0.00638 44 O -0.00068 -0.00636 1.63978 45 O 0.00063 0.00162 1.63766 46 O 0.00054 0.00047 1.64052 47 Ru -0.00056 0.01469 1.63025 48 Ru 0.00112 0.00082 -2.53085 49 Ru -0.00070 -0.00002 0.18545 50 Ru 0.00786 0.01154 -0.36424 51 Ru -0.00405 -0.03786 0.04125 52 Ru 0.00434 0.00898 -0.00604 53 Ru 0.00413 -0.02283 0.06983 54 Ru 0.00052 0.03395 0.02748 55 Ru 0.00055 0.00829 1.67525 56 Ru -0.00219 -0.00380 -2.50462 57 Ru 0.00115 -0.04345 0.37335 58 Ru 0.00885 0.05228 -0.25199 59 Ru -0.00389 0.01553 -0.00124 60 Ru -0.00133 0.00130 -0.00035 61 Ru 0.01228 -0.08037 -0.00501 62 Ru 0.00069 -0.02416 1.63562 63 Ru -0.00142 -0.00109 -2.52194 64 Ru -0.00568 0.05280 0.40986 65 Ru 0.01049 -0.06033 -0.30865 66 Ru 0.00085 0.02384 0.03827 67 Ru 0.00584 -0.01856 0.00508 68 O 0.00069 0.01038 -0.07407 69 Ni -0.00292 -0.00123 0.00255 70 Ni -0.00112 0.02206 -0.00698 71 O 0.01330 0.01249 -0.00833 72 Ni -0.00014 0.02047 0.01485 73 O -0.05093 0.00655 -0.06699 74 H 0.04637 0.01515 -0.02060 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu O NiO O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.195348 0.003541 20.146235 ( 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 0.012381 0.103697 23.336012 ( 0.0000, 0.0000, 0.0000) 9 O 3.191669 0.007431 22.720411 ( 0.0000, 0.0000, 0.0000) 10 O 1.244664 1.572025 21.393668 ( 0.0000, 0.0000, 0.0000) 11 O 5.142263 1.571603 21.396049 ( 0.0000, 0.0000, 0.0000) 12 O 0.011406 0.065351 25.919779 ( 0.0000, 0.0000, 0.0000) 13 O 4.403989 1.486797 24.776082 ( 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 3.196134 3.116731 20.161921 ( 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 0.004614 3.070014 23.377059 ( 0.0000, 0.0000, 0.0000) 23 O 3.191919 3.102795 22.599874 ( 0.0000, 0.0000, 0.0000) 24 O 1.229973 4.672584 21.415051 ( 0.0000, 0.0000, 0.0000) 25 O 5.157429 4.673321 21.418558 ( 0.0000, 0.0000, 0.0000) 26 O -0.004053 3.043335 25.756072 ( 0.0000, 0.0000, 0.0000) 27 O 4.445718 4.647590 24.724249 ( 0.0000, 0.0000, 0.0000) 28 O 1.933575 4.673866 24.749046 ( 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 3.195711 6.224887 20.163893 ( 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 0.000307 6.165635 23.409049 ( 0.0000, 0.0000, 0.0000) 38 O 3.195616 6.237916 22.586292 ( 0.0000, 0.0000, 0.0000) 39 O 1.241856 7.788032 21.429253 ( 0.0000, 0.0000, 0.0000) 40 O 5.147743 7.789109 21.429093 ( 0.0000, 0.0000, 0.0000) 41 O -0.147923 6.157299 26.026464 ( 0.0000, 0.0000, 0.0000) 42 O 4.426224 7.784258 24.738869 ( 0.0000, 0.0000, 0.0000) 43 O 1.986881 7.773104 24.762837 ( 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 -0.002970 0.022408 21.427586 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192258 1.521590 21.458086 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208434 -0.060388 25.113453 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009697 1.453521 24.742063 ( 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 -0.004861 3.118703 21.415775 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194141 4.668809 21.420601 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.003096 4.637142 24.673789 ( 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 -0.003762 6.234750 21.457931 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193638 7.825735 21.460163 ( 0.0000, 0.0000, 0.0000) 68 O 3.215695 -0.054971 26.790569 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.200892 6.208252 24.551075 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.200226 3.109931 24.564345 ( 0.0000, 0.0000, 1.1000) 71 O 2.009433 1.492821 24.787918 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.016397 7.809045 24.690911 ( 0.0000, 0.0000, 1.1000) 73 O 0.724167 6.052493 27.179643 ( 0.0000, 0.0000, 0.0000) 74 H 0.128985 6.417081 27.868375 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 11:32:39 -4.09 +inf -523.664294 3 1 +6.1545 iter: 2 11:33:37 -3.78 -2.84 -523.913916 3 1 +4.8240 iter: 3 11:34:36 -3.94 -2.38 -523.620291 2 1 +5.9755 iter: 4 11:35:34 -4.89 -3.51 -523.618534 2 1 +5.9504 iter: 5 11:36:33 -5.31 -3.85 -523.618629 2 1 +5.9551 iter: 6 11:37:32 -5.63 -3.94 -523.618452 2 1 +5.9357 iter: 7 11:38:30 -5.89 -3.94 -523.618882 2 1 +5.9664 iter: 8 11:39:29 -6.12 -3.90 -523.618440 2 1 +5.9502 iter: 9 11:40:27 -6.44 -4.19 -523.618371 2 1 +5.9490 Converged after 9 iterations. Dipole moment: (-55.828373, -53.534088, 0.009204) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.961549) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012991) 1 O ( 0.000000, 0.000000, 0.027594) 2 O ( 0.000000, 0.000000, -0.022785) 3 O ( 0.000000, 0.000000, -0.022649) 4 O ( 0.000000, 0.000000, -0.020748) 5 O ( 0.000000, 0.000000, 0.006651) 6 O ( 0.000000, 0.000000, -0.000762) 7 O ( 0.000000, 0.000000, -0.001405) 8 O ( 0.000000, 0.000000, 0.040519) 9 O ( 0.000000, 0.000000, -0.010384) 10 O ( 0.000000, 0.000000, -0.001301) 11 O ( 0.000000, 0.000000, -0.001431) 12 O ( 0.000000, 0.000000, 0.258105) 13 O ( 0.000000, 0.000000, 0.048480) 14 O ( 0.000000, 0.000000, -0.004554) 15 O ( 0.000000, 0.000000, 0.026998) 16 O ( 0.000000, 0.000000, -0.024588) 17 O ( 0.000000, 0.000000, -0.024820) 18 O ( 0.000000, 0.000000, -0.005813) 19 O ( 0.000000, 0.000000, 0.011549) 20 O ( 0.000000, 0.000000, -0.001297) 21 O ( 0.000000, 0.000000, -0.001946) 22 O ( 0.000000, 0.000000, -0.024485) 23 O ( 0.000000, 0.000000, 0.075928) 24 O ( 0.000000, 0.000000, -0.002598) 25 O ( 0.000000, 0.000000, -0.000554) 26 O ( 0.000000, 0.000000, 0.060720) 27 O ( 0.000000, 0.000000, 0.080134) 28 O ( 0.000000, 0.000000, 0.058943) 29 O ( 0.000000, 0.000000, -0.019584) 30 O ( 0.000000, 0.000000, 0.025758) 31 O ( 0.000000, 0.000000, -0.028330) 32 O ( 0.000000, 0.000000, -0.028309) 33 O ( 0.000000, 0.000000, -0.005245) 34 O ( 0.000000, 0.000000, 0.003446) 35 O ( 0.000000, 0.000000, -0.000779) 36 O ( 0.000000, 0.000000, -0.001470) 37 O ( 0.000000, 0.000000, 0.021267) 38 O ( 0.000000, 0.000000, 0.061151) 39 O ( 0.000000, 0.000000, -0.000711) 40 O ( 0.000000, 0.000000, 0.000542) 41 O ( 0.000000, 0.000000, 0.049668) 42 O ( 0.000000, 0.000000, 0.041128) 43 O ( 0.000000, 0.000000, 0.045869) 44 O ( 0.000000, 0.000000, 0.163570) 45 O ( 0.000000, 0.000000, 0.165439) 46 O ( 0.000000, 0.000000, 0.164573) 47 Ru ( 0.000000, 0.000000, -0.385173) 48 Ru ( 0.000000, 0.000000, 0.664694) 49 Ru ( 0.000000, 0.000000, -0.104701) 50 Ru ( 0.000000, 0.000000, 0.112903) 51 Ru ( 0.000000, 0.000000, -0.241566) 52 Ru ( 0.000000, 0.000000, 0.050137) 53 Ru ( 0.000000, 0.000000, -0.004490) 54 Ru ( 0.000000, 0.000000, 0.819479) 55 Ru ( 0.000000, 0.000000, -0.268942) 56 Ru ( 0.000000, 0.000000, 0.667510) 57 Ru ( 0.000000, 0.000000, -0.108468) 58 Ru ( 0.000000, 0.000000, 0.007125) 59 Ru ( 0.000000, 0.000000, -0.095297) 60 Ru ( 0.000000, 0.000000, -0.028136) 61 Ru ( 0.000000, 0.000000, -0.299830) 62 Ru ( 0.000000, 0.000000, -0.415336) 63 Ru ( 0.000000, 0.000000, 0.671106) 64 Ru ( 0.000000, 0.000000, -0.097834) 65 Ru ( 0.000000, 0.000000, 0.071561) 66 Ru ( 0.000000, 0.000000, 0.070622) 67 Ru ( 0.000000, 0.000000, -0.127807) 68 O ( 0.000000, 0.000000, -0.012864) 69 Ni ( 0.000000, 0.000000, 1.085082) 70 Ni ( 0.000000, 0.000000, 1.178856) 71 O ( 0.000000, 0.000000, 0.044006) 72 Ni ( 0.000000, 0.000000, 1.025330) 73 O ( 0.000000, 0.000000, 0.007188) 74 H ( 0.000000, 0.000000, 0.000068) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +399.282172 Potential: -552.746805 External: +0.000000 XC: -394.506215 Entropy (-ST): -0.360182 Local: +24.532569 -------------------------- Free energy: -523.798462 Extrapolated: -523.618371 Dipole-layer corrected work functions: 5.629482, 5.601557 eV Spin contamination: 2.842361 electrons Fermi level: -5.61552 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -5.82151 0.32800 -5.56619 0.09053 0 341 -5.79094 0.32364 -5.51148 0.03699 0 342 -5.71814 0.29540 -5.46345 0.01520 0 343 -5.69565 0.27746 -5.46218 0.01483 1 340 -5.79234 0.32390 -5.53202 0.05281 1 341 -5.74275 0.30907 -5.48527 0.02294 1 342 -5.72366 0.29895 -5.45187 0.01217 1 343 -5.68872 0.27072 -5.38181 0.00308 No gap Forces in eV/Ang: 0 O -0.00052 0.00313 -0.31839 1 O 0.00049 -0.00134 0.36978 2 O -0.47276 -0.01000 -0.67784 3 O 0.47167 -0.01203 -0.67660 4 O -0.00069 0.00444 -0.00848 5 O -0.01063 0.02409 0.47654 6 O 0.00968 0.02820 -0.08526 7 O -0.01025 0.03051 -0.09299 8 O 0.00755 -0.00688 0.01844 9 O 0.00215 0.00365 0.01996 10 O 0.01245 0.01243 -0.00596 11 O -0.00824 0.01486 -0.00386 12 O -0.00073 -0.01193 0.00190 13 O -0.00642 0.01838 -0.01997 14 O -0.00158 0.00804 -0.31208 15 O -0.00038 0.02076 0.35994 16 O -0.48196 0.00646 -0.67462 17 O 0.48069 0.00659 -0.67366 18 O -0.00210 -0.00966 -0.04620 19 O -0.00462 0.04651 0.24084 20 O -0.05434 0.01030 -0.08416 21 O 0.05317 0.00772 -0.09064 22 O -0.00394 0.00707 0.01855 23 O 0.00246 -0.01342 -0.00367 24 O 0.00557 -0.00624 -0.00655 25 O -0.00263 -0.01059 0.00002 26 O -0.00051 0.01386 -0.01348 27 O -0.05506 -0.02708 -0.01573 28 O 0.01924 -0.02396 -0.01722 29 O -0.00598 -0.00304 -0.32764 30 O 0.00143 -0.01306 0.33077 31 O -0.45113 0.00700 -0.67710 32 O 0.45263 0.00644 -0.67661 33 O -0.00117 0.02147 -0.02985 34 O -0.01214 -0.00494 0.59554 35 O 0.02082 -0.01975 -0.09507 36 O -0.02137 -0.01999 -0.10176 37 O -0.00327 0.01897 -0.04803 38 O 0.00167 0.02348 -0.00032 39 O -0.01352 -0.00127 0.00968 40 O 0.01862 0.00001 0.00871 41 O 0.15411 0.01128 0.23104 42 O -0.00811 0.04544 0.00474 43 O 0.01421 0.03615 0.00232 44 O -0.00062 -0.00810 1.63958 45 O 0.00070 0.00140 1.63889 46 O 0.00054 0.00233 1.64003 47 Ru -0.00051 0.01466 1.62491 48 Ru 0.00106 -0.00163 -2.52867 49 Ru -0.00132 -0.00134 0.18619 50 Ru 0.00795 0.00822 -0.35975 51 Ru -0.00185 -0.03344 0.02999 52 Ru 0.00169 0.00032 -0.00372 53 Ru 0.00497 -0.00921 0.00953 54 Ru 0.00070 0.03115 0.00559 55 Ru 0.00059 0.00905 1.67377 56 Ru -0.00219 -0.00119 -2.50348 57 Ru 0.00051 -0.04399 0.38349 58 Ru 0.00897 0.05489 -0.24925 59 Ru -0.00340 0.01218 0.00075 60 Ru -0.00103 0.00343 -0.00287 61 Ru 0.01719 -0.07578 -0.01736 62 Ru 0.00079 -0.02461 1.62969 63 Ru -0.00146 -0.00120 -2.52324 64 Ru -0.00593 0.05647 0.41623 65 Ru 0.01069 -0.05986 -0.30528 66 Ru 0.00116 0.02004 0.03842 67 Ru 0.00319 -0.01320 0.00312 68 O 0.00092 0.01868 -0.05877 69 Ni -0.00269 -0.00847 -0.00615 70 Ni -0.00260 0.01592 -0.00954 71 O 0.00840 0.02838 -0.02027 72 Ni 0.00047 0.03608 0.00396 73 O -0.13924 0.01434 -0.19033 74 H 0.03414 0.02387 -0.02397 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu O NiO O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.195333 0.003612 20.146179 ( 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 0.012551 0.103980 23.336874 ( 0.0000, 0.0000, 0.0000) 9 O 3.191706 0.007451 22.720787 ( 0.0000, 0.0000, 0.0000) 10 O 1.244843 1.572203 21.393627 ( 0.0000, 0.0000, 0.0000) 11 O 5.142170 1.571836 21.395994 ( 0.0000, 0.0000, 0.0000) 12 O 0.011490 0.065487 25.919953 ( 0.0000, 0.0000, 0.0000) 13 O 4.403598 1.487291 24.775487 ( 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 3.196094 3.116535 20.161015 ( 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 0.004684 3.070148 23.376823 ( 0.0000, 0.0000, 0.0000) 23 O 3.191913 3.102560 22.599810 ( 0.0000, 0.0000, 0.0000) 24 O 1.229999 4.672427 21.414869 ( 0.0000, 0.0000, 0.0000) 25 O 5.157436 4.673111 21.418504 ( 0.0000, 0.0000, 0.0000) 26 O -0.004141 3.043366 25.756646 ( 0.0000, 0.0000, 0.0000) 27 O 4.445037 4.646794 24.723895 ( 0.0000, 0.0000, 0.0000) 28 O 1.933565 4.673212 24.748474 ( 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 3.195697 6.225310 20.163320 ( 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 0.000311 6.166097 23.408735 ( 0.0000, 0.0000, 0.0000) 38 O 3.195625 6.238293 22.586176 ( 0.0000, 0.0000, 0.0000) 39 O 1.241734 7.787959 21.429274 ( 0.0000, 0.0000, 0.0000) 40 O 5.147992 7.789038 21.429128 ( 0.0000, 0.0000, 0.0000) 41 O -0.145482 6.157152 26.029753 ( 0.0000, 0.0000, 0.0000) 42 O 4.426113 7.785351 24.738889 ( 0.0000, 0.0000, 0.0000) 43 O 1.987094 7.774032 24.762815 ( 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 -0.002962 0.022410 21.427374 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192210 1.521410 21.458232 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208396 -0.060141 25.113575 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009693 1.453410 24.742728 ( 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 -0.004794 3.118664 21.416046 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194144 4.668850 21.420715 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.003160 4.636580 24.673776 ( 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 -0.003726 6.234722 21.458100 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193627 7.825802 21.460221 ( 0.0000, 0.0000, 0.0000) 68 O 3.215724 -0.054673 26.789505 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.200806 6.208206 24.550997 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.200114 3.109792 24.564425 ( 0.0000, 0.0000, 1.1000) 71 O 2.009810 1.493379 24.787194 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.016344 7.809597 24.690523 ( 0.0000, 0.0000, 1.1000) 73 O 0.722216 6.052446 27.176865 ( 0.0000, 0.0000, 0.0000) 74 H 0.129713 6.417764 27.868021 ( 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 11:42:58 -3.84 +inf -523.760161 3 1 +6.3094 iter: 2 11:43:57 -3.28 -2.56 -524.729172 3 1 +3.6887 iter: 3 11:44:55 -3.49 -2.10 -523.617475 3 1 +5.9204 iter: 4 11:45:54 -4.27 -3.59 -523.617942 3 1 +5.9314 iter: 5 11:46:53 -4.56 -3.73 -523.617962 3 1 +5.9502 iter: 6 11:47:52 -5.24 -3.97 -523.618096 2 1 +5.9106 iter: 7 11:48:50 -5.25 -3.65 -523.618443 2 1 +5.9689 iter: 8 11:49:49 -5.89 -3.78 -523.617943 2 1 +5.9545 iter: 9 11:50:47 -6.05 -4.09 -523.617940 2 1 +5.9565 Converged after 9 iterations. Dipole moment: (-55.968134, -53.594865, 0.015460) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.950426) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.013166) 1 O ( 0.000000, 0.000000, 0.027841) 2 O ( 0.000000, 0.000000, -0.022521) 3 O ( 0.000000, 0.000000, -0.022383) 4 O ( 0.000000, 0.000000, -0.020926) 5 O ( 0.000000, 0.000000, 0.006710) 6 O ( 0.000000, 0.000000, -0.000736) 7 O ( 0.000000, 0.000000, -0.001383) 8 O ( 0.000000, 0.000000, 0.040484) 9 O ( 0.000000, 0.000000, -0.010537) 10 O ( 0.000000, 0.000000, -0.001420) 11 O ( 0.000000, 0.000000, -0.001576) 12 O ( 0.000000, 0.000000, 0.257956) 13 O ( 0.000000, 0.000000, 0.048410) 14 O ( 0.000000, 0.000000, -0.004524) 15 O ( 0.000000, 0.000000, 0.027335) 16 O ( 0.000000, 0.000000, -0.024289) 17 O ( 0.000000, 0.000000, -0.024521) 18 O ( 0.000000, 0.000000, -0.005936) 19 O ( 0.000000, 0.000000, 0.011558) 20 O ( 0.000000, 0.000000, -0.001276) 21 O ( 0.000000, 0.000000, -0.001927) 22 O ( 0.000000, 0.000000, -0.024568) 23 O ( 0.000000, 0.000000, 0.075822) 24 O ( 0.000000, 0.000000, -0.002764) 25 O ( 0.000000, 0.000000, -0.000716) 26 O ( 0.000000, 0.000000, 0.060163) 27 O ( 0.000000, 0.000000, 0.080229) 28 O ( 0.000000, 0.000000, 0.058975) 29 O ( 0.000000, 0.000000, -0.019780) 30 O ( 0.000000, 0.000000, 0.025972) 31 O ( 0.000000, 0.000000, -0.028212) 32 O ( 0.000000, 0.000000, -0.028188) 33 O ( 0.000000, 0.000000, -0.005342) 34 O ( 0.000000, 0.000000, 0.003322) 35 O ( 0.000000, 0.000000, -0.000722) 36 O ( 0.000000, 0.000000, -0.001428) 37 O ( 0.000000, 0.000000, 0.021231) 38 O ( 0.000000, 0.000000, 0.060894) 39 O ( 0.000000, 0.000000, -0.000833) 40 O ( 0.000000, 0.000000, 0.000405) 41 O ( 0.000000, 0.000000, 0.048683) 42 O ( 0.000000, 0.000000, 0.040743) 43 O ( 0.000000, 0.000000, 0.045410) 44 O ( 0.000000, 0.000000, 0.163360) 45 O ( 0.000000, 0.000000, 0.165200) 46 O ( 0.000000, 0.000000, 0.164305) 47 Ru ( 0.000000, 0.000000, -0.380586) 48 Ru ( 0.000000, 0.000000, 0.664632) 49 Ru ( 0.000000, 0.000000, -0.104485) 50 Ru ( 0.000000, 0.000000, 0.112204) 51 Ru ( 0.000000, 0.000000, -0.241401) 52 Ru ( 0.000000, 0.000000, 0.048516) 53 Ru ( 0.000000, 0.000000, -0.004804) 54 Ru ( 0.000000, 0.000000, 0.817830) 55 Ru ( 0.000000, 0.000000, -0.265239) 56 Ru ( 0.000000, 0.000000, 0.667444) 57 Ru ( 0.000000, 0.000000, -0.108891) 58 Ru ( 0.000000, 0.000000, 0.006984) 59 Ru ( 0.000000, 0.000000, -0.098025) 60 Ru ( 0.000000, 0.000000, -0.027328) 61 Ru ( 0.000000, 0.000000, -0.298014) 62 Ru ( 0.000000, 0.000000, -0.409471) 63 Ru ( 0.000000, 0.000000, 0.667987) 64 Ru ( 0.000000, 0.000000, -0.098342) 65 Ru ( 0.000000, 0.000000, 0.071536) 66 Ru ( 0.000000, 0.000000, 0.069135) 67 Ru ( 0.000000, 0.000000, -0.129245) 68 O ( 0.000000, 0.000000, -0.012539) 69 Ni ( 0.000000, 0.000000, 1.084210) 70 Ni ( 0.000000, 0.000000, 1.174826) 71 O ( 0.000000, 0.000000, 0.043813) 72 Ni ( 0.000000, 0.000000, 1.020280) 73 O ( 0.000000, 0.000000, 0.006999) 74 H ( 0.000000, 0.000000, 0.000071) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +399.643350 Potential: -553.046344 External: +0.000000 XC: -394.584130 Entropy (-ST): -0.360625 Local: +24.549496 -------------------------- Free energy: -523.798253 Extrapolated: -523.617940 Dipole-layer corrected work functions: 5.630516, 5.583613 eV Spin contamination: 2.830677 electrons Fermi level: -5.60706 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -5.81318 0.32802 -5.55856 0.09162 0 341 -5.78193 0.32354 -5.50320 0.03711 0 342 -5.70967 0.29538 -5.45470 0.01511 0 343 -5.68756 0.27780 -5.45328 0.01471 1 340 -5.78348 0.32383 -5.52392 0.05313 1 341 -5.73438 0.30911 -5.47701 0.02302 1 342 -5.71518 0.29894 -5.44330 0.01214 1 343 -5.68055 0.27100 -5.37365 0.00310 No gap Forces in eV/Ang: 0 O -0.00050 0.00163 -0.32160 1 O 0.00044 -0.00284 0.36899 2 O -0.47622 -0.01097 -0.68016 3 O 0.47513 -0.01301 -0.67890 4 O 0.00220 0.00686 -0.01719 5 O -0.01102 0.02574 0.49399 6 O 0.00918 0.02704 -0.08794 7 O -0.00973 0.02934 -0.09608 8 O 0.00624 0.00654 -0.02441 9 O 0.00412 0.00726 0.00416 10 O 0.01646 0.00379 -0.00267 11 O -0.01278 0.00431 -0.00188 12 O 0.00372 -0.00960 0.05200 13 O 0.00825 0.00963 -0.02129 14 O -0.00160 0.00734 -0.31179 15 O -0.00038 0.02118 0.36302 16 O -0.48552 0.00745 -0.67704 17 O 0.48423 0.00756 -0.67606 18 O 0.00156 0.00328 0.00527 19 O -0.00480 0.04563 0.22776 20 O -0.05423 0.01063 -0.08582 21 O 0.05312 0.00817 -0.09264 22 O 0.00056 0.04896 0.05006 23 O 0.00191 0.00291 -0.00760 24 O 0.01211 -0.00699 -0.01521 25 O -0.00141 -0.00712 -0.00710 26 O -0.00666 -0.00605 -0.00300 27 O -0.01180 -0.00769 -0.02073 28 O -0.00205 -0.00943 -0.03126 29 O -0.00584 -0.00124 -0.33009 30 O 0.00148 -0.01194 0.33153 31 O -0.45596 0.00700 -0.67923 32 O 0.45744 0.00645 -0.67872 33 O 0.00122 -0.00748 0.00269 34 O -0.01244 -0.00732 0.60360 35 O 0.01977 -0.01854 -0.09865 36 O -0.02026 -0.01881 -0.10554 37 O -0.00328 0.04441 -0.02121 38 O 0.00106 -0.00086 0.00379 39 O -0.02110 0.00470 0.00744 40 O 0.02049 0.00673 0.00823 41 O 0.15647 -0.02567 0.26319 42 O -0.00448 0.01144 -0.00366 43 O 0.00274 0.01600 -0.00998 44 O -0.00061 -0.00856 1.63962 45 O 0.00066 0.00177 1.63845 46 O 0.00052 0.00224 1.64036 47 Ru -0.00049 0.01535 1.62925 48 Ru 0.00109 -0.00129 -2.53058 49 Ru -0.00070 -0.00079 0.18728 50 Ru 0.00752 0.01179 -0.36450 51 Ru -0.00171 -0.03575 0.05497 52 Ru 0.00662 0.01009 -0.01316 53 Ru 0.00649 -0.00430 -0.08046 54 Ru -0.00033 0.05462 -0.03160 55 Ru 0.00055 0.00919 1.67933 56 Ru -0.00217 -0.00084 -2.50614 57 Ru 0.00102 -0.04292 0.36903 58 Ru 0.00845 0.05342 -0.25277 59 Ru -0.00605 0.02087 -0.01222 60 Ru -0.00003 0.00022 -0.02243 61 Ru 0.00829 -0.06678 -0.03475 62 Ru 0.00077 -0.02539 1.63400 63 Ru -0.00142 -0.00181 -2.52426 64 Ru -0.00568 0.05517 0.40612 65 Ru 0.01036 -0.06186 -0.30857 66 Ru -0.00002 0.02410 0.03034 67 Ru 0.00699 -0.01388 -0.00047 68 O 0.00387 0.01491 0.04954 69 Ni -0.00051 -0.00454 -0.01852 70 Ni -0.00201 0.01191 -0.02084 71 O -0.00535 0.01698 -0.03141 72 Ni 0.00225 0.03135 -0.00508 73 O -0.16174 0.02963 -0.22457 74 H 0.04233 0.02936 -0.03851 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu O NiO O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.195301 0.004353 20.145236 ( 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 0.014143 0.107567 23.343656 ( 0.0000, 0.0000, 0.0000) 9 O 3.192106 0.007692 22.723900 ( 0.0000, 0.0000, 0.0000) 10 O 1.246750 1.573750 21.393432 ( 0.0000, 0.0000, 0.0000) 11 O 5.141016 1.573904 21.395604 ( 0.0000, 0.0000, 0.0000) 12 O 0.012589 0.066889 25.923025 ( 0.0000, 0.0000, 0.0000) 13 O 4.400609 1.491835 24.769422 ( 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 3.195836 3.114934 20.154010 ( 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 0.005643 3.072495 23.375350 ( 0.0000, 0.0000, 0.0000) 23 O 3.191843 3.100732 22.599161 ( 0.0000, 0.0000, 0.0000) 24 O 1.230401 4.670836 21.412795 ( 0.0000, 0.0000, 0.0000) 25 O 5.157562 4.671088 21.417679 ( 0.0000, 0.0000, 0.0000) 26 O -0.005241 3.043229 25.762729 ( 0.0000, 0.0000, 0.0000) 27 O 4.439690 4.639288 24.720053 ( 0.0000, 0.0000, 0.0000) 28 O 1.932722 4.667099 24.742267 ( 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 3.195636 6.228634 20.158917 ( 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 0.000388 6.170999 23.406194 ( 0.0000, 0.0000, 0.0000) 38 O 3.195668 6.241326 22.585032 ( 0.0000, 0.0000, 0.0000) 39 O 1.240273 7.787413 21.429342 ( 0.0000, 0.0000, 0.0000) 40 O 5.150530 7.788535 21.429426 ( 0.0000, 0.0000, 0.0000) 41 O -0.121977 6.154655 26.062022 ( 0.0000, 0.0000, 0.0000) 42 O 4.424948 7.795137 24.738663 ( 0.0000, 0.0000, 0.0000) 43 O 1.988959 7.782592 24.762109 ( 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 -0.002799 0.023093 21.424623 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191683 1.519359 21.459672 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.207906 -0.056810 25.112508 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009653 1.452219 24.748649 ( 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 -0.004038 3.118200 21.418852 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194198 4.669264 21.421641 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.003441 4.632074 24.673286 ( 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 -0.003350 6.234034 21.459021 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193486 7.826911 21.460756 ( 0.0000, 0.0000, 0.0000) 68 O 3.216074 -0.051909 26.781528 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.199974 6.207671 24.549941 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.198906 3.107708 24.565216 ( 0.0000, 0.0000, 1.1000) 71 O 2.012622 1.498334 24.779384 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.015863 7.814868 24.686025 ( 0.0000, 0.0000, 1.1000) 73 O 0.703265 6.051789 27.149514 ( 0.0000, 0.0000, 0.0000) 74 H 0.136780 6.424757 27.864170 ( 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 11:53:18 -2.06 +inf -524.982421 4 1 +3.9803 iter: 2 11:54:17 -2.17 -2.10 -535.826863 4 1 +3.9137 iter: 3 11:55:15 -2.37 -1.55 -524.145424 3 1 +3.5870 iter: 4 11:56:14 -3.06 -2.27 -523.628544 3 1 +4.3973 iter: 5 11:57:12 -3.17 -2.57 -523.490852 3 1 +5.3480 iter: 6 11:58:11 -3.92 -2.84 -523.484467 2 1 +5.3120 iter: 7 11:59:10 -3.69 -2.92 -523.501739 3 1 +5.7024 iter: 8 12:00:09 -3.57 -3.06 -523.541870 2 1 +6.2330 iter: 9 12:01:07 -3.62 -3.05 -523.555788 3 1 +6.3945 iter: 10 12:02:06 -4.22 -3.09 -523.559455 3 1 +6.3984 iter: 11 12:03:05 -4.36 -3.10 -523.561582 3 1 +6.3118 iter: 12 12:04:04 -4.66 -3.06 -523.558695 3 1 +6.3119 iter: 13 12:05:02 -4.26 -3.13 -523.547076 3 1 +6.2284 iter: 14 12:06:01 -4.19 -3.22 -523.546668 3 1 +6.2842 iter: 15 12:07:00 -4.24 -3.17 -523.563223 3 1 +5.9244 iter: 16 12:07:59 -4.43 -2.88 -523.540266 2 1 +6.0986 iter: 17 12:08:57 -4.29 -3.22 -523.541337 2 1 +6.0430 iter: 18 12:09:56 -4.53 -3.15 -523.539215 2 1 +6.0400 iter: 19 12:10:55 -4.84 -3.20 -523.534887 2 1 +6.0540 iter: 20 12:11:53 -4.91 -3.41 -523.536029 3 1 +6.0138 iter: 21 12:12:52 -4.72 -3.29 -523.534101 3 1 +6.1025 iter: 22 12:13:51 -5.68 -3.74 -523.533746 2 1 +6.0754 iter: 23 12:14:49 -5.74 -3.71 -523.534257 2 1 +6.0879 iter: 24 12:15:48 -5.92 -3.80 -523.533150 2 1 +6.0916 iter: 25 12:16:47 -6.03 -3.80 -523.533674 2 1 +6.1139 iter: 26 12:17:45 -5.39 -3.89 -523.535099 2 1 +6.1462 iter: 27 12:18:44 -6.06 -3.87 -523.534958 2 1 +6.1194 iter: 28 12:19:43 -6.29 -3.84 -523.535004 2 1 +6.0901 iter: 29 12:20:42 -6.04 -3.82 -523.535118 2 1 +6.0807 iter: 30 12:21:40 -6.32 -3.93 -523.534981 2 1 +6.0806 iter: 31 12:22:39 -6.22 -3.97 -523.535284 2 1 +6.0835 iter: 32 12:23:38 -6.31 -3.98 -523.534981 2 1 +6.0684 iter: 33 12:24:37 -6.62 -4.12 -523.535150 2 1 +6.0688 Converged after 33 iterations. Dipole moment: (-57.457043, -54.320091, 0.055904) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.076234) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011758) 1 O ( 0.000000, 0.000000, 0.028269) 2 O ( 0.000000, 0.000000, -0.021415) 3 O ( 0.000000, 0.000000, -0.021271) 4 O ( 0.000000, 0.000000, -0.021595) 5 O ( 0.000000, 0.000000, 0.006048) 6 O ( 0.000000, 0.000000, -0.000347) 7 O ( 0.000000, 0.000000, -0.001027) 8 O ( 0.000000, 0.000000, 0.043504) 9 O ( 0.000000, 0.000000, -0.011617) 10 O ( 0.000000, 0.000000, -0.001414) 11 O ( 0.000000, 0.000000, -0.001678) 12 O ( 0.000000, 0.000000, 0.259168) 13 O ( 0.000000, 0.000000, 0.049591) 14 O ( 0.000000, 0.000000, -0.003950) 15 O ( 0.000000, 0.000000, 0.027890) 16 O ( 0.000000, 0.000000, -0.023412) 17 O ( 0.000000, 0.000000, -0.023629) 18 O ( 0.000000, 0.000000, -0.006258) 19 O ( 0.000000, 0.000000, 0.010892) 20 O ( 0.000000, 0.000000, -0.001094) 21 O ( 0.000000, 0.000000, -0.001783) 22 O ( 0.000000, 0.000000, -0.023127) 23 O ( 0.000000, 0.000000, 0.076094) 24 O ( 0.000000, 0.000000, -0.002581) 25 O ( 0.000000, 0.000000, -0.000453) 26 O ( 0.000000, 0.000000, 0.062405) 27 O ( 0.000000, 0.000000, 0.084366) 28 O ( 0.000000, 0.000000, 0.062801) 29 O ( 0.000000, 0.000000, -0.018791) 30 O ( 0.000000, 0.000000, 0.026457) 31 O ( 0.000000, 0.000000, -0.026610) 32 O ( 0.000000, 0.000000, -0.026553) 33 O ( 0.000000, 0.000000, -0.005232) 34 O ( 0.000000, 0.000000, 0.002576) 35 O ( 0.000000, 0.000000, -0.000406) 36 O ( 0.000000, 0.000000, -0.001194) 37 O ( 0.000000, 0.000000, 0.023964) 38 O ( 0.000000, 0.000000, 0.060409) 39 O ( 0.000000, 0.000000, -0.001029) 40 O ( 0.000000, 0.000000, 0.000210) 41 O ( 0.000000, 0.000000, 0.042058) 42 O ( 0.000000, 0.000000, 0.042358) 43 O ( 0.000000, 0.000000, 0.046497) 44 O ( 0.000000, 0.000000, 0.162509) 45 O ( 0.000000, 0.000000, 0.165166) 46 O ( 0.000000, 0.000000, 0.163547) 47 Ru ( 0.000000, 0.000000, -0.353597) 48 Ru ( 0.000000, 0.000000, 0.662622) 49 Ru ( 0.000000, 0.000000, -0.100302) 50 Ru ( 0.000000, 0.000000, 0.112286) 51 Ru ( 0.000000, 0.000000, -0.244782) 52 Ru ( 0.000000, 0.000000, 0.043903) 53 Ru ( 0.000000, 0.000000, -0.001482) 54 Ru ( 0.000000, 0.000000, 0.842298) 55 Ru ( 0.000000, 0.000000, -0.260176) 56 Ru ( 0.000000, 0.000000, 0.668093) 57 Ru ( 0.000000, 0.000000, -0.105988) 58 Ru ( 0.000000, 0.000000, 0.002366) 59 Ru ( 0.000000, 0.000000, -0.090772) 60 Ru ( 0.000000, 0.000000, -0.025526) 61 Ru ( 0.000000, 0.000000, -0.281394) 62 Ru ( 0.000000, 0.000000, -0.388623) 63 Ru ( 0.000000, 0.000000, 0.658306) 64 Ru ( 0.000000, 0.000000, -0.094237) 65 Ru ( 0.000000, 0.000000, 0.067865) 66 Ru ( 0.000000, 0.000000, 0.072781) 67 Ru ( 0.000000, 0.000000, -0.135247) 68 O ( 0.000000, 0.000000, -0.011943) 69 Ni ( 0.000000, 0.000000, 1.109997) 70 Ni ( 0.000000, 0.000000, 1.163741) 71 O ( 0.000000, 0.000000, 0.044772) 72 Ni ( 0.000000, 0.000000, 1.007292) 73 O ( 0.000000, 0.000000, 0.005599) 74 H ( 0.000000, 0.000000, 0.000046) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +402.406505 Potential: -554.835252 External: +0.000000 XC: -395.479034 Entropy (-ST): -0.362399 Local: +24.553830 -------------------------- Free energy: -523.716350 Extrapolated: -523.535150 Dipole-layer corrected work functions: 5.631985, 5.462377 eV Spin contamination: 2.731734 electrons Fermi level: -5.54718 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -5.75511 0.32820 -5.49932 0.09248 0 341 -5.72253 0.32363 -5.44064 0.03538 0 342 -5.65182 0.29673 -5.39316 0.01464 0 343 -5.63279 0.28238 -5.39114 0.01408 1 340 -5.71528 0.32216 -5.46169 0.05106 1 341 -5.67571 0.30965 -5.41319 0.02139 1 342 -5.65728 0.30015 -5.38091 0.01157 1 343 -5.62400 0.27431 -5.31066 0.00291 No gap Forces in eV/Ang: 0 O -0.00012 0.00403 -0.32302 1 O 0.00044 -0.00260 0.36488 2 O -0.47382 -0.00847 -0.68458 3 O 0.47261 -0.01047 -0.68326 4 O 0.00093 -0.01112 0.00353 5 O -0.01118 0.02783 0.48325 6 O 0.01242 0.02412 -0.09197 7 O -0.01303 0.02664 -0.09971 8 O -0.01272 -0.02530 -0.22807 9 O -0.00087 0.00667 -0.03637 10 O -0.01343 -0.03112 0.00879 11 O 0.01096 -0.04570 0.01106 12 O 0.00075 -0.07297 0.14050 13 O 0.11042 -0.05674 0.02328 14 O -0.00136 0.00402 -0.31013 15 O -0.00020 0.02119 0.36137 16 O -0.48096 0.00469 -0.68084 17 O 0.47944 0.00471 -0.67975 18 O 0.00891 0.03439 0.21019 19 O -0.00254 0.03325 0.24796 20 O -0.05181 0.01304 -0.08857 21 O 0.05032 0.01075 -0.09592 22 O -0.01721 -0.02640 0.13310 23 O 0.00193 0.02963 -0.03995 24 O 0.01664 0.02241 0.01545 25 O -0.00323 0.02907 0.00913 26 O 0.00510 -0.00220 -0.03747 27 O 0.14928 0.12590 0.03031 28 O -0.04318 0.04296 0.03722 29 O -0.00601 -0.00322 -0.33022 30 O 0.00151 -0.01308 0.32843 31 O -0.45174 0.00719 -0.68278 32 O 0.45321 0.00660 -0.68216 33 O 0.00761 -0.06243 0.14434 34 O -0.01145 -0.01329 0.60516 35 O 0.02343 -0.01592 -0.10052 36 O -0.02396 -0.01643 -0.10704 37 O -0.00636 -0.04685 0.09283 38 O -0.00105 -0.04212 0.01788 39 O 0.00725 0.02606 0.01275 40 O -0.03274 0.02690 0.00717 41 O -1.29855 0.06154 -1.86609 42 O 0.02008 -0.15278 0.01364 43 O -0.06318 -0.10831 -0.00178 44 O -0.00067 -0.00697 1.64173 45 O 0.00060 0.00087 1.63655 46 O 0.00049 0.00050 1.63995 47 Ru -0.00037 0.01175 1.63965 48 Ru 0.00113 0.00226 -2.54171 49 Ru -0.00066 0.00458 0.18226 50 Ru 0.00699 0.02581 -0.36656 51 Ru 0.00088 -0.00822 0.15052 52 Ru 0.02636 0.05129 -0.05241 53 Ru 0.02352 0.06638 -0.37997 54 Ru -0.00504 0.17532 -0.10406 55 Ru 0.00058 0.00894 1.68010 56 Ru -0.00209 -0.00244 -2.52131 57 Ru 0.00052 -0.04739 0.33757 58 Ru 0.00722 0.05557 -0.25193 59 Ru -0.01651 0.04693 -0.08755 60 Ru 0.00494 -0.01368 -0.12813 61 Ru -0.03327 0.01863 -0.00411 62 Ru 0.00089 -0.02186 1.64127 63 Ru -0.00144 -0.00355 -2.53241 64 Ru -0.00618 0.06233 0.38611 65 Ru 0.01055 -0.07285 -0.31267 66 Ru -0.00297 0.01958 -0.00270 67 Ru 0.01638 -0.00111 -0.02791 68 O -0.01258 0.03280 0.44609 69 Ni 0.00650 0.01846 -0.03807 70 Ni -0.00009 0.03554 -0.03492 71 O -0.10876 -0.04766 0.04350 72 Ni 0.01305 0.02313 0.04638 73 O 1.11630 -0.08730 1.82131 74 H 0.20655 -0.04389 -0.09246 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu O NiO O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.195325 0.003738 20.145948 ( 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 0.012844 0.104486 23.337759 ( 0.0000, 0.0000, 0.0000) 9 O 3.191776 0.007543 22.721360 ( 0.0000, 0.0000, 0.0000) 10 O 1.245210 1.572485 21.393593 ( 0.0000, 0.0000, 0.0000) 11 O 5.141961 1.572184 21.395936 ( 0.0000, 0.0000, 0.0000) 12 O 0.011677 0.065546 25.920654 ( 0.0000, 0.0000, 0.0000) 13 O 4.403240 1.488065 24.774397 ( 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 3.196057 3.116289 20.159986 ( 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 0.004807 3.070591 23.376919 ( 0.0000, 0.0000, 0.0000) 23 O 3.191909 3.102229 22.599618 ( 0.0000, 0.0000, 0.0000) 24 O 1.230140 4.672157 21.414506 ( 0.0000, 0.0000, 0.0000) 25 O 5.157433 4.672763 21.418366 ( 0.0000, 0.0000, 0.0000) 26 O -0.004337 3.043424 25.757622 ( 0.0000, 0.0000, 0.0000) 27 O 4.444153 4.645609 24.723209 ( 0.0000, 0.0000, 0.0000) 28 O 1.933391 4.672097 24.747339 ( 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 3.195697 6.225864 20.162700 ( 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 0.000294 6.166956 23.408241 ( 0.0000, 0.0000, 0.0000) 38 O 3.195634 6.238849 22.585986 ( 0.0000, 0.0000, 0.0000) 39 O 1.241439 7.787915 21.429324 ( 0.0000, 0.0000, 0.0000) 40 O 5.148453 7.789012 21.429198 ( 0.0000, 0.0000, 0.0000) 41 O -0.142696 6.156867 26.033617 ( 0.0000, 0.0000, 0.0000) 42 O 4.425934 7.786985 24.738888 ( 0.0000, 0.0000, 0.0000) 43 O 1.987350 7.775512 24.762669 ( 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 -0.002948 0.022439 21.427237 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192183 1.521203 21.458349 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208388 -0.059582 25.112602 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009669 1.453406 24.743429 ( 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 -0.004722 3.118667 21.416334 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194178 4.668870 21.420623 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.003196 4.635799 24.673568 ( 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 -0.003676 6.234719 21.458346 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193639 7.825936 21.460219 ( 0.0000, 0.0000, 0.0000) 68 O 3.215762 -0.054030 26.788712 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.200675 6.208135 24.550665 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.199910 3.109557 24.564407 ( 0.0000, 0.0000, 1.1000) 71 O 2.010148 1.494304 24.785827 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.016281 7.810714 24.689802 ( 0.0000, 0.0000, 1.1000) 73 O 0.719776 6.052338 27.173971 ( 0.0000, 0.0000, 0.0000) 74 H 0.131420 6.418968 27.867025 ( 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 12:27:07 -2.04 +inf -523.846005 4 1 +6.1315 iter: 2 12:28:06 -2.91 -2.65 -523.767382 3 1 +5.9773 iter: 3 12:29:05 -3.43 -2.81 -523.785895 3 1 +6.3070 iter: 4 12:30:03 -3.68 -2.68 -523.740461 3 1 +5.8115 iter: 5 12:31:02 -3.49 -2.72 -523.653058 3 1 +6.0094 iter: 6 12:32:01 -3.50 -3.04 -523.643934 3 1 +5.9355 iter: 7 12:32:59 -3.77 -3.03 -523.658080 3 1 +6.1647 iter: 8 12:33:58 -4.14 -2.86 -523.635215 2 1 +5.9100 iter: 9 12:34:57 -4.49 -3.06 -523.628121 2 1 +5.9691 iter: 10 12:35:55 -4.36 -3.25 -523.624478 3 1 +5.9459 iter: 11 12:36:54 -4.43 -3.28 -523.625530 3 1 +6.0487 iter: 12 12:37:53 -4.78 -3.21 -523.622987 2 1 +5.9027 iter: 13 12:38:52 -4.70 -3.21 -523.619329 3 1 +5.9965 iter: 14 12:39:50 -4.45 -3.45 -523.618076 3 1 +5.9923 iter: 15 12:40:49 -4.43 -3.53 -523.621204 2 1 +6.0549 iter: 16 12:41:47 -5.01 -3.30 -523.617856 2 1 +5.9295 iter: 17 12:42:46 -4.96 -3.39 -523.617196 2 1 +6.0033 iter: 18 12:43:44 -5.01 -3.66 -523.616892 2 1 +6.0003 iter: 19 12:44:43 -5.38 -3.75 -523.617284 2 1 +6.0152 iter: 20 12:45:42 -5.57 -3.69 -523.616852 2 1 +5.9322 iter: 21 12:46:40 -5.67 -3.49 -523.616394 2 1 +5.9898 iter: 22 12:47:39 -5.68 -3.96 -523.616184 2 1 +5.9826 iter: 23 12:48:37 -5.69 -3.99 -523.615778 2 1 +5.9712 iter: 24 12:49:36 -5.98 -4.02 -523.615981 2 1 +5.9737 iter: 25 12:50:35 -5.80 -3.98 -523.617459 2 1 +6.0190 iter: 26 12:51:33 -5.93 -3.63 -523.615886 2 1 +5.9708 iter: 27 12:52:32 -6.03 -4.05 -523.615972 2 1 +5.9814 Converged after 27 iterations. Dipole moment: (-56.140202, -53.720944, 0.019333) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.970284) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012866) 1 O ( 0.000000, 0.000000, 0.028148) 2 O ( 0.000000, 0.000000, -0.022206) 3 O ( 0.000000, 0.000000, -0.022067) 4 O ( 0.000000, 0.000000, -0.021243) 5 O ( 0.000000, 0.000000, 0.006835) 6 O ( 0.000000, 0.000000, -0.000615) 7 O ( 0.000000, 0.000000, -0.001274) 8 O ( 0.000000, 0.000000, 0.040302) 9 O ( 0.000000, 0.000000, -0.010700) 10 O ( 0.000000, 0.000000, -0.001407) 11 O ( 0.000000, 0.000000, -0.001600) 12 O ( 0.000000, 0.000000, 0.258385) 13 O ( 0.000000, 0.000000, 0.048364) 14 O ( 0.000000, 0.000000, -0.004785) 15 O ( 0.000000, 0.000000, 0.027688) 16 O ( 0.000000, 0.000000, -0.024006) 17 O ( 0.000000, 0.000000, -0.024235) 18 O ( 0.000000, 0.000000, -0.006192) 19 O ( 0.000000, 0.000000, 0.011449) 20 O ( 0.000000, 0.000000, -0.001209) 21 O ( 0.000000, 0.000000, -0.001864) 22 O ( 0.000000, 0.000000, -0.024543) 23 O ( 0.000000, 0.000000, 0.075730) 24 O ( 0.000000, 0.000000, -0.002725) 25 O ( 0.000000, 0.000000, -0.000644) 26 O ( 0.000000, 0.000000, 0.059676) 27 O ( 0.000000, 0.000000, 0.081363) 28 O ( 0.000000, 0.000000, 0.060002) 29 O ( 0.000000, 0.000000, -0.019670) 30 O ( 0.000000, 0.000000, 0.026224) 31 O ( 0.000000, 0.000000, -0.027335) 32 O ( 0.000000, 0.000000, -0.027298) 33 O ( 0.000000, 0.000000, -0.005433) 34 O ( 0.000000, 0.000000, 0.003077) 35 O ( 0.000000, 0.000000, -0.000607) 36 O ( 0.000000, 0.000000, -0.001326) 37 O ( 0.000000, 0.000000, 0.021366) 38 O ( 0.000000, 0.000000, 0.060462) 39 O ( 0.000000, 0.000000, -0.001014) 40 O ( 0.000000, 0.000000, 0.000209) 41 O ( 0.000000, 0.000000, 0.048274) 42 O ( 0.000000, 0.000000, 0.040834) 43 O ( 0.000000, 0.000000, 0.045478) 44 O ( 0.000000, 0.000000, 0.162684) 45 O ( 0.000000, 0.000000, 0.164749) 46 O ( 0.000000, 0.000000, 0.163622) 47 Ru ( 0.000000, 0.000000, -0.367010) 48 Ru ( 0.000000, 0.000000, 0.664075) 49 Ru ( 0.000000, 0.000000, -0.103412) 50 Ru ( 0.000000, 0.000000, 0.113117) 51 Ru ( 0.000000, 0.000000, -0.245982) 52 Ru ( 0.000000, 0.000000, 0.049206) 53 Ru ( 0.000000, 0.000000, -0.005613) 54 Ru ( 0.000000, 0.000000, 0.818913) 55 Ru ( 0.000000, 0.000000, -0.269892) 56 Ru ( 0.000000, 0.000000, 0.667021) 57 Ru ( 0.000000, 0.000000, -0.108234) 58 Ru ( 0.000000, 0.000000, 0.005359) 59 Ru ( 0.000000, 0.000000, -0.095455) 60 Ru ( 0.000000, 0.000000, -0.030275) 61 Ru ( 0.000000, 0.000000, -0.296203) 62 Ru ( 0.000000, 0.000000, -0.396417) 63 Ru ( 0.000000, 0.000000, 0.662311) 64 Ru ( 0.000000, 0.000000, -0.096697) 65 Ru ( 0.000000, 0.000000, 0.069204) 66 Ru ( 0.000000, 0.000000, 0.071836) 67 Ru ( 0.000000, 0.000000, -0.132567) 68 O ( 0.000000, 0.000000, -0.012343) 69 Ni ( 0.000000, 0.000000, 1.089509) 70 Ni ( 0.000000, 0.000000, 1.172965) 71 O ( 0.000000, 0.000000, 0.043738) 72 Ni ( 0.000000, 0.000000, 1.019076) 73 O ( 0.000000, 0.000000, 0.007074) 74 H ( 0.000000, 0.000000, 0.000065) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +399.798875 Potential: -553.051419 External: +0.000000 XC: -394.669837 Entropy (-ST): -0.361028 Local: +24.486922 -------------------------- Free energy: -523.796486 Extrapolated: -523.615972 Dipole-layer corrected work functions: 5.630694, 5.572040 eV Spin contamination: 2.806237 electrons Fermi level: -5.60137 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -5.80779 0.32805 -5.55291 0.09169 0 341 -5.77656 0.32360 -5.49707 0.03683 0 342 -5.70442 0.29568 -5.44898 0.01511 0 343 -5.68285 0.27871 -5.44741 0.01466 1 340 -5.77706 0.32369 -5.51764 0.05260 1 341 -5.72891 0.30921 -5.47074 0.02278 1 342 -5.70972 0.29909 -5.43749 0.01212 1 343 -5.67536 0.27152 -5.36770 0.00308 No gap Forces in eV/Ang: 0 O -0.00042 0.00357 -0.32101 1 O 0.00048 -0.00258 0.36834 2 O -0.47456 -0.00928 -0.67980 3 O 0.47345 -0.01128 -0.67852 4 O 0.00163 0.00070 -0.00944 5 O -0.01108 0.02542 0.48736 6 O 0.00967 0.02776 -0.08596 7 O -0.01022 0.03011 -0.09392 8 O 0.00116 -0.00160 -0.06035 9 O 0.00251 0.00243 -0.00283 10 O 0.00528 -0.00347 0.00064 11 O -0.00624 -0.00556 0.00211 12 O -0.00065 -0.01766 0.03722 13 O 0.03396 -0.00632 -0.00799 14 O -0.00153 0.00630 -0.30955 15 O -0.00033 0.02115 0.36530 16 O -0.48351 0.00565 -0.67655 17 O 0.48215 0.00578 -0.67553 18 O 0.00305 0.00477 0.04910 19 O -0.00452 0.04444 0.23435 20 O -0.05465 0.01046 -0.08336 21 O 0.05351 0.00798 -0.09007 22 O -0.00475 0.00757 0.05503 23 O 0.00248 0.00822 -0.00842 24 O 0.00786 0.00159 -0.00549 25 O -0.00016 0.00362 -0.00055 26 O -0.00374 -0.00864 -0.02149 27 O 0.02423 0.02294 -0.01594 28 O -0.00457 0.00747 -0.01464 29 O -0.00594 -0.00254 -0.32944 30 O 0.00151 -0.01237 0.33198 31 O -0.45492 0.00708 -0.67912 32 O 0.45643 0.00650 -0.67859 33 O 0.00223 -0.01782 0.03295 34 O -0.01227 -0.00762 0.60645 35 O 0.02065 -0.01891 -0.09569 36 O -0.02113 -0.01920 -0.10247 37 O -0.00849 0.01775 0.00672 38 O 0.00221 -0.00952 0.00969 39 O -0.00962 0.00623 0.00987 40 O 0.00206 0.00715 0.00962 41 O 0.02638 0.00061 0.03638 42 O 0.01151 -0.03482 -0.01111 43 O -0.01884 -0.02163 -0.01407 44 O -0.00063 -0.00707 1.64214 45 O 0.00065 0.00146 1.63866 46 O 0.00051 0.00092 1.64244 47 Ru -0.00050 0.01307 1.63340 48 Ru 0.00113 0.00057 -2.53241 49 Ru -0.00093 0.00129 0.18723 50 Ru 0.00756 0.01249 -0.36223 51 Ru -0.00013 -0.03229 0.04769 52 Ru 0.00554 0.00731 -0.01091 53 Ru 0.00824 0.00355 -0.07291 54 Ru 0.00058 0.06106 -0.03730 55 Ru 0.00054 0.00876 1.67786 56 Ru -0.00211 -0.00267 -2.50833 57 Ru 0.00074 -0.04465 0.37446 58 Ru 0.00843 0.05501 -0.24933 59 Ru -0.00496 0.02149 -0.00975 60 Ru -0.00011 0.00200 -0.02573 61 Ru 0.02526 -0.08365 -0.00878 62 Ru 0.00073 -0.02284 1.63736 63 Ru -0.00141 -0.00179 -2.52387 64 Ru -0.00585 0.05693 0.40999 65 Ru 0.01044 -0.06312 -0.30416 66 Ru 0.00007 0.02523 0.03213 67 Ru 0.00580 -0.01017 0.00271 68 O 0.00222 0.01268 0.05986 69 Ni -0.00336 -0.00073 -0.01588 70 Ni -0.00207 0.01291 -0.02016 71 O -0.02795 -0.00059 -0.01244 72 Ni 0.01020 0.03118 0.00933 73 O -0.01686 -0.00374 -0.06745 74 H 0.01065 0.03094 -0.00650 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu O NiO O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.195314 0.003685 20.145837 ( 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 0.012914 0.104443 23.337487 ( 0.0000, 0.0000, 0.0000) 9 O 3.191764 0.007566 22.721496 ( 0.0000, 0.0000, 0.0000) 10 O 1.245206 1.572578 21.393636 ( 0.0000, 0.0000, 0.0000) 11 O 5.141972 1.572252 21.395989 ( 0.0000, 0.0000, 0.0000) 12 O 0.011634 0.065414 25.920539 ( 0.0000, 0.0000, 0.0000) 13 O 4.403609 1.488071 24.774285 ( 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 3.196069 3.116204 20.160233 ( 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 0.004743 3.070238 23.377213 ( 0.0000, 0.0000, 0.0000) 23 O 3.191931 3.102147 22.599566 ( 0.0000, 0.0000, 0.0000) 24 O 1.230196 4.672170 21.414510 ( 0.0000, 0.0000, 0.0000) 25 O 5.157405 4.672774 21.418393 ( 0.0000, 0.0000, 0.0000) 26 O -0.004392 3.043600 25.757592 ( 0.0000, 0.0000, 0.0000) 27 O 4.444250 4.645669 24.723083 ( 0.0000, 0.0000, 0.0000) 28 O 1.933332 4.671944 24.747212 ( 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 3.195711 6.225973 20.162888 ( 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 0.000171 6.166903 23.408228 ( 0.0000, 0.0000, 0.0000) 38 O 3.195642 6.238982 22.585972 ( 0.0000, 0.0000, 0.0000) 39 O 1.241459 7.787939 21.429357 ( 0.0000, 0.0000, 0.0000) 40 O 5.148408 7.789045 21.429201 ( 0.0000, 0.0000, 0.0000) 41 O -0.142409 6.157122 26.033719 ( 0.0000, 0.0000, 0.0000) 42 O 4.426083 7.786975 24.738794 ( 0.0000, 0.0000, 0.0000) 43 O 1.987181 7.775587 24.762514 ( 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 -0.002915 0.022480 21.427040 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192153 1.521064 21.458404 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208428 -0.059312 25.111986 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009715 1.453341 24.743270 ( 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 -0.004691 3.118726 21.416574 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194185 4.668920 21.420513 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.003520 4.635378 24.673552 ( 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 -0.003662 6.234797 21.458427 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193627 7.826011 21.460206 ( 0.0000, 0.0000, 0.0000) 68 O 3.215736 -0.053735 26.788601 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.200613 6.208116 24.550437 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.199869 3.109488 24.564187 ( 0.0000, 0.0000, 1.1000) 71 O 2.009860 1.494428 24.785685 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.016399 7.811265 24.689858 ( 0.0000, 0.0000, 1.1000) 73 O 0.719551 6.052013 27.173416 ( 0.0000, 0.0000, 0.0000) 74 H 0.131379 6.419360 27.867015 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 12:55:04 -4.05 +inf -523.783426 3 1 +5.1994 iter: 2 12:56:03 -3.17 -2.51 -525.108051 3 1 +6.4854 iter: 3 12:57:03 -3.37 -2.01 -523.612283 3 1 +5.8346 iter: 4 12:58:03 -4.19 -3.42 -523.613556 2 1 +5.8834 iter: 5 12:59:02 -4.59 -3.52 -523.613849 3 1 +5.9754 iter: 6 13:00:02 -4.99 -3.97 -523.614502 2 1 +5.9869 iter: 7 13:01:01 -5.40 -4.04 -523.615737 2 1 +6.0272 iter: 8 13:02:01 -6.03 -3.84 -523.614795 2 1 +6.0006 iter: 9 13:03:01 -6.22 -4.24 -523.614794 2 1 +6.0003 Converged after 9 iterations. Dipole moment: (-56.169971, -53.752319, 0.020245) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.971735) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012301) 1 O ( 0.000000, 0.000000, 0.028459) 2 O ( 0.000000, 0.000000, -0.021003) 3 O ( 0.000000, 0.000000, -0.020862) 4 O ( 0.000000, 0.000000, -0.021125) 5 O ( 0.000000, 0.000000, 0.006485) 6 O ( 0.000000, 0.000000, -0.000615) 7 O ( 0.000000, 0.000000, -0.001261) 8 O ( 0.000000, 0.000000, 0.041039) 9 O ( 0.000000, 0.000000, -0.010224) 10 O ( 0.000000, 0.000000, -0.001383) 11 O ( 0.000000, 0.000000, -0.001614) 12 O ( 0.000000, 0.000000, 0.257582) 13 O ( 0.000000, 0.000000, 0.048003) 14 O ( 0.000000, 0.000000, -0.004430) 15 O ( 0.000000, 0.000000, 0.027984) 16 O ( 0.000000, 0.000000, -0.022765) 17 O ( 0.000000, 0.000000, -0.022994) 18 O ( 0.000000, 0.000000, -0.006212) 19 O ( 0.000000, 0.000000, 0.011046) 20 O ( 0.000000, 0.000000, -0.001172) 21 O ( 0.000000, 0.000000, -0.001801) 22 O ( 0.000000, 0.000000, -0.024101) 23 O ( 0.000000, 0.000000, 0.075246) 24 O ( 0.000000, 0.000000, -0.002738) 25 O ( 0.000000, 0.000000, -0.000736) 26 O ( 0.000000, 0.000000, 0.058143) 27 O ( 0.000000, 0.000000, 0.079207) 28 O ( 0.000000, 0.000000, 0.058046) 29 O ( 0.000000, 0.000000, -0.018922) 30 O ( 0.000000, 0.000000, 0.026516) 31 O ( 0.000000, 0.000000, -0.025940) 32 O ( 0.000000, 0.000000, -0.025900) 33 O ( 0.000000, 0.000000, -0.005480) 34 O ( 0.000000, 0.000000, 0.002827) 35 O ( 0.000000, 0.000000, -0.000569) 36 O ( 0.000000, 0.000000, -0.001275) 37 O ( 0.000000, 0.000000, 0.021738) 38 O ( 0.000000, 0.000000, 0.060388) 39 O ( 0.000000, 0.000000, -0.001141) 40 O ( 0.000000, 0.000000, 0.000003) 41 O ( 0.000000, 0.000000, 0.048316) 42 O ( 0.000000, 0.000000, 0.040145) 43 O ( 0.000000, 0.000000, 0.044610) 44 O ( 0.000000, 0.000000, 0.161954) 45 O ( 0.000000, 0.000000, 0.163984) 46 O ( 0.000000, 0.000000, 0.162907) 47 Ru ( 0.000000, 0.000000, -0.350139) 48 Ru ( 0.000000, 0.000000, 0.661447) 49 Ru ( 0.000000, 0.000000, -0.102193) 50 Ru ( 0.000000, 0.000000, 0.109954) 51 Ru ( 0.000000, 0.000000, -0.241410) 52 Ru ( 0.000000, 0.000000, 0.046021) 53 Ru ( 0.000000, 0.000000, -0.005790) 54 Ru ( 0.000000, 0.000000, 0.799570) 55 Ru ( 0.000000, 0.000000, -0.257957) 56 Ru ( 0.000000, 0.000000, 0.662667) 57 Ru ( 0.000000, 0.000000, -0.107034) 58 Ru ( 0.000000, 0.000000, 0.006365) 59 Ru ( 0.000000, 0.000000, -0.093870) 60 Ru ( 0.000000, 0.000000, -0.030082) 61 Ru ( 0.000000, 0.000000, -0.293425) 62 Ru ( 0.000000, 0.000000, -0.378582) 63 Ru ( 0.000000, 0.000000, 0.659450) 64 Ru ( 0.000000, 0.000000, -0.095652) 65 Ru ( 0.000000, 0.000000, 0.068207) 66 Ru ( 0.000000, 0.000000, 0.068833) 67 Ru ( 0.000000, 0.000000, -0.129203) 68 O ( 0.000000, 0.000000, -0.012103) 69 Ni ( 0.000000, 0.000000, 1.079638) 70 Ni ( 0.000000, 0.000000, 1.168533) 71 O ( 0.000000, 0.000000, 0.043321) 72 Ni ( 0.000000, 0.000000, 1.007998) 73 O ( 0.000000, 0.000000, 0.007280) 74 H ( 0.000000, 0.000000, 0.000075) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +399.721241 Potential: -553.061981 External: +0.000000 XC: -394.615184 Entropy (-ST): -0.362673 Local: +24.522467 -------------------------- Free energy: -523.796131 Extrapolated: -523.614794 Dipole-layer corrected work functions: 5.632593, 5.571173 eV Spin contamination: 2.724402 electrons Fermi level: -5.60188 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -5.80793 0.32801 -5.55450 0.09312 0 341 -5.77811 0.32379 -5.49898 0.03775 0 342 -5.70419 0.29519 -5.44935 0.01506 0 343 -5.68281 0.27820 -5.44759 0.01456 1 340 -5.77633 0.32346 -5.51875 0.05313 1 341 -5.72957 0.30928 -5.47221 0.02318 1 342 -5.71023 0.29908 -5.43835 0.01220 1 343 -5.67562 0.27126 -5.36904 0.00314 No gap Forces in eV/Ang: 0 O -0.00054 0.00313 -0.32059 1 O 0.00046 -0.00280 0.37462 2 O -0.47513 -0.00897 -0.68030 3 O 0.47406 -0.01095 -0.67903 4 O 0.00134 -0.00374 -0.00829 5 O -0.01114 0.02682 0.48867 6 O 0.00886 0.02703 -0.08598 7 O -0.00947 0.02934 -0.09386 8 O 0.00289 0.00445 -0.08740 9 O 0.00205 0.00341 0.00673 10 O 0.00179 -0.00641 0.00282 11 O -0.00352 -0.00965 0.00540 12 O 0.00160 -0.04114 0.03765 13 O 0.05192 -0.01784 0.00050 14 O -0.00159 0.00699 -0.30856 15 O -0.00036 0.02121 0.37369 16 O -0.48421 0.00531 -0.67715 17 O 0.48289 0.00541 -0.67616 18 O 0.00297 0.00779 0.07563 19 O -0.00418 0.04424 0.23945 20 O -0.05619 0.01077 -0.08303 21 O 0.05495 0.00833 -0.08978 22 O -0.00501 -0.01013 0.07934 23 O 0.00319 0.00473 -0.00582 24 O 0.01095 0.00449 -0.00164 25 O -0.00243 0.00660 0.00179 26 O -0.00280 0.00406 -0.02592 27 O 0.03165 0.04590 -0.00351 28 O -0.00445 0.02048 -0.00612 29 O -0.00578 -0.00263 -0.33001 30 O 0.00156 -0.01222 0.33960 31 O -0.45706 0.00714 -0.67969 32 O 0.45858 0.00656 -0.67921 33 O 0.00230 -0.02233 0.05264 34 O -0.01213 -0.00786 0.60872 35 O 0.01934 -0.01812 -0.09526 36 O -0.01986 -0.01840 -0.10200 37 O -0.00414 0.00013 0.01396 38 O 0.00091 -0.00718 0.01482 39 O -0.00621 0.00897 0.01073 40 O -0.00397 0.01020 0.00878 41 O -0.24364 0.03259 -0.33132 42 O 0.01538 -0.06117 0.00105 43 O -0.03014 -0.04259 -0.00822 44 O -0.00058 -0.00728 1.63664 45 O 0.00064 0.00117 1.63407 46 O 0.00052 0.00143 1.63782 47 Ru -0.00042 0.01249 1.63299 48 Ru 0.00105 -0.00126 -2.53250 49 Ru -0.00094 0.00009 0.18504 50 Ru 0.00760 0.01200 -0.35942 51 Ru -0.00190 -0.02627 0.07306 52 Ru 0.00947 0.01753 -0.01814 53 Ru 0.00601 0.00985 -0.05319 54 Ru -0.00283 0.07812 -0.02429 55 Ru 0.00055 0.00899 1.67775 56 Ru -0.00210 -0.00134 -2.50735 57 Ru 0.00080 -0.04414 0.36124 58 Ru 0.00838 0.05510 -0.24653 59 Ru -0.00688 0.01637 -0.02740 60 Ru 0.00072 -0.00046 -0.03016 61 Ru -0.01985 -0.02299 -0.00953 62 Ru 0.00078 -0.02248 1.63751 63 Ru -0.00145 -0.00130 -2.52475 64 Ru -0.00575 0.05648 0.40069 65 Ru 0.01046 -0.06262 -0.30291 66 Ru -0.00086 0.01587 0.02556 67 Ru 0.00805 -0.01165 -0.00048 68 O -0.00043 0.01839 0.07714 69 Ni 0.00704 -0.00282 -0.00977 70 Ni -0.00190 0.02108 -0.01028 71 O -0.04505 -0.00761 -0.00082 72 Ni -0.00240 0.00541 0.01374 73 O 0.25214 -0.03434 0.31233 74 H 0.05172 0.02229 -0.01371 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu O NiO O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.195221 0.003113 20.144900 ( 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 0.013432 0.103840 23.334269 ( 0.0000, 0.0000, 0.0000) 9 O 3.191620 0.007759 22.722510 ( 0.0000, 0.0000, 0.0000) 10 O 1.244987 1.573262 21.394062 ( 0.0000, 0.0000, 0.0000) 11 O 5.142178 1.572654 21.396529 ( 0.0000, 0.0000, 0.0000) 12 O 0.011173 0.063965 25.919200 ( 0.0000, 0.0000, 0.0000) 13 O 4.407356 1.487660 24.773859 ( 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 3.196202 3.115596 20.163300 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.004093 3.066782 23.380207 ( 0.0000, 0.0000, 0.0000) 23 O 3.192141 3.101562 22.599185 ( 0.0000, 0.0000, 0.0000) 24 O 1.230696 4.672433 21.414719 ( 0.0000, 0.0000, 0.0000) 25 O 5.157128 4.673068 21.418700 ( 0.0000, 0.0000, 0.0000) 26 O -0.004809 3.045248 25.756757 ( 0.0000, 0.0000, 0.0000) 27 O 4.445687 4.647030 24.722325 ( 0.0000, 0.0000, 0.0000) 28 O 1.932849 4.671208 24.746605 ( 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 3.195849 6.226596 20.165133 ( 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 -0.000936 6.165993 23.408415 ( 0.0000, 0.0000, 0.0000) 38 O 3.195703 6.239907 22.586006 ( 0.0000, 0.0000, 0.0000) 39 O 1.241767 7.788222 21.429651 ( 0.0000, 0.0000, 0.0000) 40 O 5.147744 7.789408 21.429203 ( 0.0000, 0.0000, 0.0000) 41 O -0.142350 6.159767 26.031339 ( 0.0000, 0.0000, 0.0000) 42 O 4.427619 7.785797 24.737992 ( 0.0000, 0.0000, 0.0000) 43 O 1.985366 7.775355 24.761155 ( 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 -0.002638 0.022768 21.425664 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191945 1.520030 21.458749 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208804 -0.057153 25.106722 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.010124 1.452990 24.741336 ( 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 -0.004492 3.119268 21.418444 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194239 4.669346 21.419459 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.006155 4.632275 24.673386 ( 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 -0.003572 6.235530 21.459067 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193546 7.826567 21.460055 ( 0.0000, 0.0000, 0.0000) 68 O 3.215472 -0.051282 26.788305 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.200195 6.207954 24.548493 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.199606 3.109074 24.562163 ( 0.0000, 0.0000, 1.1000) 71 O 2.006890 1.495081 24.785110 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.017422 7.815608 24.690745 ( 0.0000, 0.0000, 1.1000) 73 O 0.719880 6.049001 27.171240 ( 0.0000, 0.0000, 0.0000) 74 H 0.130399 6.422366 27.867349 ( 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 13:05:31 -3.03 +inf -523.878477 3 1 +4.9119 iter: 2 13:06:30 -2.87 -2.39 -526.139795 3 1 +5.8865 iter: 3 13:07:28 -3.08 -1.89 -523.607459 3 1 +5.6850 iter: 4 13:08:27 -3.90 -3.28 -523.610695 3 1 +5.7781 iter: 5 13:09:26 -4.27 -3.40 -523.612947 3 1 +5.9177 iter: 6 13:10:24 -4.73 -3.68 -523.613471 3 1 +5.9561 iter: 7 13:11:23 -5.06 -3.80 -523.614096 2 1 +5.9607 iter: 8 13:12:22 -5.65 -3.76 -523.614353 2 1 +5.9805 iter: 9 13:13:20 -5.99 -3.81 -523.614249 2 1 +5.9699 iter: 10 13:14:19 -6.07 -3.89 -523.614389 2 1 +5.9712 iter: 11 13:15:17 -5.92 -3.96 -523.614457 2 1 +5.9640 iter: 12 13:16:16 -6.27 -3.98 -523.614671 2 1 +5.9708 iter: 13 13:17:15 -6.53 -3.99 -523.614410 2 1 +5.9574 iter: 14 13:18:13 -6.19 -4.02 -523.614438 2 1 +5.9613 Converged after 14 iterations. Dipole moment: (-56.225127, -53.989316, 0.013722) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.963114) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012826) 1 O ( 0.000000, 0.000000, 0.028217) 2 O ( 0.000000, 0.000000, -0.022152) 3 O ( 0.000000, 0.000000, -0.022013) 4 O ( 0.000000, 0.000000, -0.021605) 5 O ( 0.000000, 0.000000, 0.006466) 6 O ( 0.000000, 0.000000, -0.000626) 7 O ( 0.000000, 0.000000, -0.001265) 8 O ( 0.000000, 0.000000, 0.041360) 9 O ( 0.000000, 0.000000, -0.010214) 10 O ( 0.000000, 0.000000, -0.001274) 11 O ( 0.000000, 0.000000, -0.001464) 12 O ( 0.000000, 0.000000, 0.253715) 13 O ( 0.000000, 0.000000, 0.048200) 14 O ( 0.000000, 0.000000, -0.004277) 15 O ( 0.000000, 0.000000, 0.027617) 16 O ( 0.000000, 0.000000, -0.023819) 17 O ( 0.000000, 0.000000, -0.024061) 18 O ( 0.000000, 0.000000, -0.006176) 19 O ( 0.000000, 0.000000, 0.011367) 20 O ( 0.000000, 0.000000, -0.001292) 21 O ( 0.000000, 0.000000, -0.001935) 22 O ( 0.000000, 0.000000, -0.024194) 23 O ( 0.000000, 0.000000, 0.075940) 24 O ( 0.000000, 0.000000, -0.002784) 25 O ( 0.000000, 0.000000, -0.000679) 26 O ( 0.000000, 0.000000, 0.059659) 27 O ( 0.000000, 0.000000, 0.082245) 28 O ( 0.000000, 0.000000, 0.059098) 29 O ( 0.000000, 0.000000, -0.019329) 30 O ( 0.000000, 0.000000, 0.026185) 31 O ( 0.000000, 0.000000, -0.027222) 32 O ( 0.000000, 0.000000, -0.027192) 33 O ( 0.000000, 0.000000, -0.005487) 34 O ( 0.000000, 0.000000, 0.002907) 35 O ( 0.000000, 0.000000, -0.000622) 36 O ( 0.000000, 0.000000, -0.001349) 37 O ( 0.000000, 0.000000, 0.022162) 38 O ( 0.000000, 0.000000, 0.061518) 39 O ( 0.000000, 0.000000, -0.000916) 40 O ( 0.000000, 0.000000, 0.000292) 41 O ( 0.000000, 0.000000, 0.048378) 42 O ( 0.000000, 0.000000, 0.041856) 43 O ( 0.000000, 0.000000, 0.046534) 44 O ( 0.000000, 0.000000, 0.162381) 45 O ( 0.000000, 0.000000, 0.164807) 46 O ( 0.000000, 0.000000, 0.163103) 47 Ru ( 0.000000, 0.000000, -0.368053) 48 Ru ( 0.000000, 0.000000, 0.664661) 49 Ru ( 0.000000, 0.000000, -0.102211) 50 Ru ( 0.000000, 0.000000, 0.110622) 51 Ru ( 0.000000, 0.000000, -0.237023) 52 Ru ( 0.000000, 0.000000, 0.044414) 53 Ru ( 0.000000, 0.000000, -0.008755) 54 Ru ( 0.000000, 0.000000, 0.803332) 55 Ru ( 0.000000, 0.000000, -0.267166) 56 Ru ( 0.000000, 0.000000, 0.665458) 57 Ru ( 0.000000, 0.000000, -0.107793) 58 Ru ( 0.000000, 0.000000, 0.007142) 59 Ru ( 0.000000, 0.000000, -0.094104) 60 Ru ( 0.000000, 0.000000, -0.027357) 61 Ru ( 0.000000, 0.000000, -0.290168) 62 Ru ( 0.000000, 0.000000, -0.394031) 63 Ru ( 0.000000, 0.000000, 0.661251) 64 Ru ( 0.000000, 0.000000, -0.096430) 65 Ru ( 0.000000, 0.000000, 0.067408) 66 Ru ( 0.000000, 0.000000, 0.068817) 67 Ru ( 0.000000, 0.000000, -0.130844) 68 O ( 0.000000, 0.000000, -0.013340) 69 Ni ( 0.000000, 0.000000, 1.099363) 70 Ni ( 0.000000, 0.000000, 1.172641) 71 O ( 0.000000, 0.000000, 0.043801) 72 Ni ( 0.000000, 0.000000, 1.007385) 73 O ( 0.000000, 0.000000, 0.006909) 74 H ( 0.000000, 0.000000, 0.000061) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +398.962601 Potential: -552.375486 External: +0.000000 XC: -394.534264 Entropy (-ST): -0.361861 Local: +24.513642 -------------------------- Free energy: -523.795368 Extrapolated: -523.614438 Dipole-layer corrected work functions: 5.629927, 5.588295 eV Spin contamination: 2.779289 electrons Fermi level: -5.60911 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -5.81660 0.32816 -5.56064 0.09167 0 341 -5.78564 0.32385 -5.50656 0.03799 0 342 -5.71007 0.29427 -5.45768 0.01538 0 343 -5.69074 0.27884 -5.45570 0.01481 1 340 -5.78144 0.32304 -5.52540 0.05262 1 341 -5.73690 0.30932 -5.47901 0.02300 1 342 -5.71752 0.29912 -5.44588 0.01227 1 343 -5.68262 0.27102 -5.37619 0.00313 No gap Forces in eV/Ang: 0 O -0.00040 0.00641 -0.31871 1 O 0.00045 -0.00356 0.36890 2 O -0.47313 -0.00917 -0.67952 3 O 0.47195 -0.01117 -0.67827 4 O -0.00130 0.00520 -0.00816 5 O -0.01017 0.02998 0.48496 6 O 0.00945 0.03032 -0.08191 7 O -0.01030 0.03290 -0.08966 8 O 0.00874 -0.00060 -0.05481 9 O 0.00197 0.00673 0.03994 10 O 0.00608 -0.00940 -0.00354 11 O -0.00298 -0.01201 -0.00163 12 O 0.00614 -0.03263 0.04408 13 O -0.00132 -0.01101 -0.00527 14 O -0.00141 0.00668 -0.30801 15 O -0.00046 0.02131 0.36899 16 O -0.48294 0.00524 -0.67622 17 O 0.48149 0.00531 -0.67517 18 O -0.00140 0.00882 0.00808 19 O -0.00377 0.04956 0.24754 20 O -0.05770 0.00967 -0.07388 21 O 0.05653 0.00722 -0.08002 22 O 0.00220 0.00355 0.04599 23 O 0.00310 0.00315 0.00287 24 O -0.00399 0.00324 0.00922 25 O 0.01193 0.00338 0.01026 26 O -0.00229 -0.01490 0.01301 27 O 0.01471 -0.00273 -0.00123 28 O 0.00548 -0.00288 -0.00771 29 O -0.00589 -0.00287 -0.32721 30 O 0.00132 -0.01218 0.33519 31 O -0.45282 0.00749 -0.67866 32 O 0.45439 0.00689 -0.67805 33 O -0.00138 -0.01648 0.00798 34 O -0.01008 -0.00613 0.60698 35 O 0.02138 -0.02126 -0.09403 36 O -0.02213 -0.02180 -0.10028 37 O 0.00638 -0.00455 -0.01812 38 O -0.00366 -0.00635 0.01080 39 O -0.01268 0.00850 0.00301 40 O 0.01232 0.01158 0.00284 41 O -0.15261 0.00861 -0.22020 42 O -0.01110 0.00152 0.00567 43 O 0.00303 0.00262 0.00960 44 O -0.00067 -0.00680 1.64118 45 O 0.00063 0.00190 1.63677 46 O 0.00045 0.00031 1.64140 47 Ru -0.00041 0.01252 1.63302 48 Ru 0.00113 -0.00101 -2.53157 49 Ru -0.00098 -0.00062 0.17679 50 Ru 0.00793 0.01654 -0.35637 51 Ru -0.01345 -0.04089 0.07043 52 Ru 0.01801 0.02667 -0.02427 53 Ru 0.00473 -0.08225 0.17461 54 Ru -0.01257 0.05877 0.01511 55 Ru 0.00056 0.00898 1.67826 56 Ru -0.00193 -0.00186 -2.50544 57 Ru 0.00099 -0.04765 0.39086 58 Ru 0.00833 0.05420 -0.23792 59 Ru -0.01562 0.00761 -0.05730 60 Ru 0.00455 -0.00557 0.01525 61 Ru -0.08988 0.08556 -0.00548 62 Ru 0.00075 -0.02262 1.63868 63 Ru -0.00149 -0.00095 -2.52203 64 Ru -0.00565 0.06182 0.41868 65 Ru 0.01100 -0.06861 -0.30391 66 Ru -0.00930 0.00616 0.03288 67 Ru 0.00870 -0.01595 0.00687 68 O -0.00290 0.01448 -0.12296 69 Ni 0.01703 0.01389 0.01786 70 Ni 0.02068 0.03561 0.01729 71 O 0.00724 -0.00263 -0.00446 72 Ni -0.01057 -0.05045 -0.00355 73 O 0.06039 0.07200 0.34934 74 H 0.18249 -0.05449 -0.16653 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu O NiO O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.195244 0.003388 20.145358 ( 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 0.013302 0.104149 23.335569 ( 0.0000, 0.0000, 0.0000) 9 O 3.191704 0.007702 22.722334 ( 0.0000, 0.0000, 0.0000) 10 O 1.245094 1.572866 21.393887 ( 0.0000, 0.0000, 0.0000) 11 O 5.142110 1.572351 21.396296 ( 0.0000, 0.0000, 0.0000) 12 O 0.011423 0.064485 25.920133 ( 0.0000, 0.0000, 0.0000) 13 O 4.405696 1.487959 24.773777 ( 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 3.196145 3.115850 20.162054 ( 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 0.004397 3.068167 23.379062 ( 0.0000, 0.0000, 0.0000) 23 O 3.192052 3.101838 22.599241 ( 0.0000, 0.0000, 0.0000) 24 O 1.230421 4.672331 21.414648 ( 0.0000, 0.0000, 0.0000) 25 O 5.157357 4.672978 21.418643 ( 0.0000, 0.0000, 0.0000) 26 O -0.004703 3.044235 25.757506 ( 0.0000, 0.0000, 0.0000) 27 O 4.445443 4.646285 24.722495 ( 0.0000, 0.0000, 0.0000) 28 O 1.932858 4.671239 24.746544 ( 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 3.195801 6.226271 20.164261 ( 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 -0.000484 6.166575 23.408655 ( 0.0000, 0.0000, 0.0000) 38 O 3.195677 6.239463 22.586028 ( 0.0000, 0.0000, 0.0000) 39 O 1.241614 7.788151 21.429535 ( 0.0000, 0.0000, 0.0000) 40 O 5.148036 7.789308 21.429220 ( 0.0000, 0.0000, 0.0000) 41 O -0.142398 6.158601 26.031893 ( 0.0000, 0.0000, 0.0000) 42 O 4.427107 7.786426 24.738236 ( 0.0000, 0.0000, 0.0000) 43 O 1.985981 7.775635 24.761653 ( 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 -0.002811 0.022412 21.426606 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192135 1.520592 21.458549 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208691 -0.058399 25.109250 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009869 1.453574 24.742199 ( 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 -0.004644 3.119082 21.417373 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194264 4.669128 21.419934 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.004716 4.633735 24.673634 ( 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 -0.003663 6.235302 21.459012 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193620 7.826316 21.460201 ( 0.0000, 0.0000, 0.0000) 68 O 3.215591 -0.052111 26.788021 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.200400 6.208198 24.549295 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.199807 3.109359 24.563099 ( 0.0000, 0.0000, 1.1000) 71 O 2.008285 1.494976 24.785034 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.016999 7.813778 24.690129 ( 0.0000, 0.0000, 1.1000) 73 O 0.719372 6.050624 27.172783 ( 0.0000, 0.0000, 0.0000) 74 H 0.131883 6.421215 27.866311 ( 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 13:20:44 -3.63 +inf -523.651412 3 1 +5.6522 iter: 2 13:21:43 -3.71 -2.86 -523.875709 3 1 +6.3849 iter: 3 13:22:42 -3.96 -2.42 -523.616558 2 1 +5.9394 iter: 4 13:23:40 -4.73 -3.65 -523.616098 3 1 +5.9462 iter: 5 13:24:39 -5.11 -3.76 -523.616250 3 1 +5.9761 iter: 6 13:25:38 -5.50 -3.89 -523.616178 2 1 +5.9676 iter: 7 13:26:36 -6.07 -3.98 -523.616563 2 1 +5.9844 iter: 8 13:27:35 -6.17 -3.89 -523.616217 2 1 +5.9704 iter: 9 13:28:34 -6.32 -4.10 -523.616270 2 1 +5.9717 Converged after 9 iterations. Dipole moment: (-56.178632, -53.871740, 0.014521) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.967950) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012877) 1 O ( 0.000000, 0.000000, 0.028120) 2 O ( 0.000000, 0.000000, -0.022066) 3 O ( 0.000000, 0.000000, -0.021926) 4 O ( 0.000000, 0.000000, -0.021375) 5 O ( 0.000000, 0.000000, 0.006640) 6 O ( 0.000000, 0.000000, -0.000634) 7 O ( 0.000000, 0.000000, -0.001275) 8 O ( 0.000000, 0.000000, 0.040635) 9 O ( 0.000000, 0.000000, -0.010491) 10 O ( 0.000000, 0.000000, -0.001356) 11 O ( 0.000000, 0.000000, -0.001541) 12 O ( 0.000000, 0.000000, 0.256345) 13 O ( 0.000000, 0.000000, 0.048239) 14 O ( 0.000000, 0.000000, -0.004514) 15 O ( 0.000000, 0.000000, 0.027635) 16 O ( 0.000000, 0.000000, -0.023760) 17 O ( 0.000000, 0.000000, -0.023992) 18 O ( 0.000000, 0.000000, -0.006083) 19 O ( 0.000000, 0.000000, 0.011418) 20 O ( 0.000000, 0.000000, -0.001254) 21 O ( 0.000000, 0.000000, -0.001896) 22 O ( 0.000000, 0.000000, -0.024210) 23 O ( 0.000000, 0.000000, 0.075832) 24 O ( 0.000000, 0.000000, -0.002773) 25 O ( 0.000000, 0.000000, -0.000701) 26 O ( 0.000000, 0.000000, 0.060138) 27 O ( 0.000000, 0.000000, 0.081057) 28 O ( 0.000000, 0.000000, 0.058859) 29 O ( 0.000000, 0.000000, -0.019453) 30 O ( 0.000000, 0.000000, 0.026177) 31 O ( 0.000000, 0.000000, -0.027198) 32 O ( 0.000000, 0.000000, -0.027164) 33 O ( 0.000000, 0.000000, -0.005400) 34 O ( 0.000000, 0.000000, 0.003053) 35 O ( 0.000000, 0.000000, -0.000618) 36 O ( 0.000000, 0.000000, -0.001336) 37 O ( 0.000000, 0.000000, 0.021596) 38 O ( 0.000000, 0.000000, 0.061266) 39 O ( 0.000000, 0.000000, -0.000959) 40 O ( 0.000000, 0.000000, 0.000246) 41 O ( 0.000000, 0.000000, 0.048655) 42 O ( 0.000000, 0.000000, 0.041016) 43 O ( 0.000000, 0.000000, 0.045692) 44 O ( 0.000000, 0.000000, 0.162715) 45 O ( 0.000000, 0.000000, 0.165048) 46 O ( 0.000000, 0.000000, 0.163600) 47 Ru ( 0.000000, 0.000000, -0.367307) 48 Ru ( 0.000000, 0.000000, 0.664334) 49 Ru ( 0.000000, 0.000000, -0.102617) 50 Ru ( 0.000000, 0.000000, 0.112207) 51 Ru ( 0.000000, 0.000000, -0.241583) 52 Ru ( 0.000000, 0.000000, 0.045690) 53 Ru ( 0.000000, 0.000000, -0.006665) 54 Ru ( 0.000000, 0.000000, 0.811434) 55 Ru ( 0.000000, 0.000000, -0.267174) 56 Ru ( 0.000000, 0.000000, 0.666712) 57 Ru ( 0.000000, 0.000000, -0.108280) 58 Ru ( 0.000000, 0.000000, 0.006976) 59 Ru ( 0.000000, 0.000000, -0.095832) 60 Ru ( 0.000000, 0.000000, -0.027438) 61 Ru ( 0.000000, 0.000000, -0.291502) 62 Ru ( 0.000000, 0.000000, -0.394258) 63 Ru ( 0.000000, 0.000000, 0.661560) 64 Ru ( 0.000000, 0.000000, -0.096708) 65 Ru ( 0.000000, 0.000000, 0.068729) 66 Ru ( 0.000000, 0.000000, 0.069964) 67 Ru ( 0.000000, 0.000000, -0.131199) 68 O ( 0.000000, 0.000000, -0.012407) 69 Ni ( 0.000000, 0.000000, 1.091917) 70 Ni ( 0.000000, 0.000000, 1.170250) 71 O ( 0.000000, 0.000000, 0.043788) 72 Ni ( 0.000000, 0.000000, 1.011306) 73 O ( 0.000000, 0.000000, 0.007238) 74 H ( 0.000000, 0.000000, 0.000064) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +399.555984 Potential: -552.916372 External: +0.000000 XC: -394.620637 Entropy (-ST): -0.361505 Local: +24.545507 -------------------------- Free energy: -523.797022 Extrapolated: -523.616270 Dipole-layer corrected work functions: 5.630374, 5.586318 eV Spin contamination: 2.785510 electrons Fermi level: -5.60835 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -5.81468 0.32804 -5.56001 0.09185 0 341 -5.78427 0.32374 -5.50476 0.03729 0 342 -5.71022 0.29489 -5.45654 0.01527 0 343 -5.68955 0.27845 -5.45469 0.01474 1 340 -5.78225 0.32335 -5.52478 0.05275 1 341 -5.73646 0.30947 -5.47786 0.02284 1 342 -5.71693 0.29922 -5.44476 0.01218 1 343 -5.68185 0.27102 -5.37491 0.00310 No gap Forces in eV/Ang: 0 O -0.00057 0.00557 -0.31965 1 O 0.00055 -0.00241 0.37079 2 O -0.47456 -0.00989 -0.67900 3 O 0.47342 -0.01190 -0.67775 4 O 0.00099 0.01647 0.00859 5 O -0.01062 0.02571 0.46593 6 O 0.00986 0.02878 -0.08613 7 O -0.01063 0.03131 -0.09347 8 O 0.00053 0.02928 -0.03449 9 O 0.00360 -0.00777 -0.03540 10 O 0.00961 -0.01519 -0.00417 11 O -0.01228 -0.01190 -0.00375 12 O 0.00537 0.06379 0.10472 13 O -0.05582 0.04625 -0.02087 14 O -0.00165 0.00907 -0.31028 15 O -0.00024 0.02201 0.36311 16 O -0.48363 0.00606 -0.67564 17 O 0.48224 0.00617 -0.67465 18 O -0.00172 0.00452 -0.04813 19 O -0.00356 0.04558 0.26476 20 O -0.05770 0.01001 -0.08261 21 O 0.05660 0.00753 -0.08896 22 O 0.00967 0.06510 -0.02115 23 O -0.00072 0.02929 -0.04723 24 O -0.01332 0.00458 0.00029 25 O 0.01676 0.00410 -0.00074 26 O 0.00601 -0.11029 0.02819 27 O 0.01893 -0.03181 -0.00729 28 O 0.05202 0.01432 -0.00675 29 O -0.00605 -0.00639 -0.33001 30 O 0.00148 -0.01358 0.33032 31 O -0.45519 0.00735 -0.67857 32 O 0.45675 0.00677 -0.67811 33 O -0.00142 -0.02101 -0.04807 34 O -0.01224 -0.00586 0.61571 35 O 0.02166 -0.01972 -0.09518 36 O -0.02230 -0.02015 -0.10149 37 O 0.01693 0.03915 0.06167 38 O -0.00277 -0.03466 -0.02166 39 O -0.01637 0.01010 0.00356 40 O 0.02212 0.01176 0.00681 41 O -0.16414 -0.04246 -0.23739 42 O -0.05349 0.00070 0.00490 43 O 0.08634 -0.00636 0.01432 44 O -0.00064 -0.00597 1.64367 45 O 0.00059 0.00198 1.63973 46 O 0.00041 -0.00057 1.64342 47 Ru -0.00042 0.01366 1.63120 48 Ru 0.00108 0.00257 -2.53072 49 Ru -0.00144 0.00015 0.17740 50 Ru 0.00816 0.00968 -0.35937 51 Ru -0.00182 -0.02243 0.04450 52 Ru 0.00625 -0.00018 -0.00985 53 Ru 0.00661 -0.02384 0.04445 54 Ru 0.00722 0.04408 -0.01863 55 Ru 0.00054 0.00971 1.67839 56 Ru -0.00204 -0.00297 -2.50603 57 Ru 0.00034 -0.04673 0.38755 58 Ru 0.00885 0.05554 -0.24600 59 Ru -0.00348 0.01646 -0.01640 60 Ru -0.00099 0.00446 -0.00419 61 Ru -0.02454 0.00445 -0.02072 62 Ru 0.00085 -0.02431 1.63666 63 Ru -0.00150 -0.00338 -2.52112 64 Ru -0.00597 0.05983 0.41925 65 Ru 0.01107 -0.06535 -0.30403 66 Ru 0.00109 0.01352 0.02637 67 Ru 0.00245 -0.00060 0.00195 68 O 0.00341 -0.00201 -0.10861 69 Ni 0.00769 0.00650 -0.00920 70 Ni 0.01466 0.02224 -0.00994 71 O 0.05447 0.01493 -0.01598 72 Ni -0.00424 -0.02843 -0.00930 73 O -0.00554 0.03886 0.42605 74 H 0.08065 -0.00230 -0.03703 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu O NiO O O O Ni Ru O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195642 0.007609 20.152153 ( 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 0.011219 0.109199 23.354531 ( 0.0000, 0.0000, 0.0000) 9 O 3.192980 0.006637 22.718704 ( 0.0000, 0.0000, 0.0000) 10 O 1.246806 1.567016 21.391286 ( 0.0000, 0.0000, 0.0000) 11 O 5.140850 1.567976 21.392849 ( 0.0000, 0.0000, 0.0000) 12 O 0.015115 0.073362 25.934682 ( 0.0000, 0.0000, 0.0000) 13 O 4.380730 1.493111 24.772219 ( 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 3.195306 3.119567 20.143173 ( 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 0.008955 3.089431 23.361662 ( 0.0000, 0.0000, 0.0000) 23 O 3.190704 3.106246 22.599428 ( 0.0000, 0.0000, 0.0000) 24 O 1.226331 4.670840 21.413409 ( 0.0000, 0.0000, 0.0000) 25 O 5.160758 4.671633 21.417607 ( 0.0000, 0.0000, 0.0000) 26 O -0.002993 3.028127 25.768374 ( 0.0000, 0.0000, 0.0000) 27 O 4.441582 4.635047 24.724594 ( 0.0000, 0.0000, 0.0000) 28 O 1.933839 4.672068 24.745494 ( 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 3.195097 6.221345 20.150818 ( 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 0.006287 6.175612 23.412871 ( 0.0000, 0.0000, 0.0000) 38 O 3.195330 6.232605 22.585974 ( 0.0000, 0.0000, 0.0000) 39 O 1.239202 7.787121 21.427954 ( 0.0000, 0.0000, 0.0000) 40 O 5.152524 7.787843 21.429652 ( 0.0000, 0.0000, 0.0000) 41 O -0.143162 6.140975 26.039852 ( 0.0000, 0.0000, 0.0000) 42 O 4.418900 7.795406 24.741768 ( 0.0000, 0.0000, 0.0000) 43 O 1.996169 7.779395 24.769006 ( 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 -0.005191 0.017485 21.440015 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194748 1.528521 21.455712 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.207096 -0.075911 25.145178 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006363 1.461638 24.754554 ( 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 -0.006714 3.116393 21.402134 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194557 4.666021 21.426566 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.015251 4.653578 24.677248 ( 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 -0.004838 6.232066 21.458359 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194629 7.822781 21.462240 ( 0.0000, 0.0000, 0.0000) 68 O 3.217443 -0.064560 26.783580 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.203212 6.211599 24.560783 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.202558 3.113437 24.576531 ( 0.0000, 0.0000, 1.1000) 71 O 2.029199 1.493622 24.783635 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.010893 7.787302 24.681058 ( 0.0000, 0.0000, 1.1000) 73 O 0.711489 6.073626 27.196285 ( 0.0000, 0.0000, 0.0000) 74 H 0.152104 6.405265 27.853224 ( 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 13:31:06 -1.37 +inf -527.807862 37 1 +3.7994 iter: 2 13:32:04 -1.53 -1.83 -566.576134 36 1 -0.3199 iter: 3 13:33:03 -1.90 -1.35 -523.748436 4 1 +3.4601 iter: 4 13:34:02 -2.62 -2.27 -523.570012 3 1 +3.7942 iter: 5 13:35:00 -3.29 -2.42 -523.417605 3 1 +4.6926 iter: 6 13:35:59 -3.42 -2.59 -523.374314 3 1 +4.5540 iter: 7 13:36:58 -3.42 -2.62 -523.416857 3 1 +5.6824 iter: 8 13:37:57 -3.92 -2.57 -523.303502 3 1 +5.2091 iter: 9 13:38:56 -4.01 -2.79 -523.326201 3 1 +5.4943 iter: 10 13:39:54 -3.20 -2.83 -523.387986 3 1 +6.6825 iter: 11 13:40:53 -3.72 -2.88 -523.466536 3 1 +5.9929 iter: 12 13:41:52 -4.01 -2.69 -523.430967 3 1 +6.5074 iter: 13 13:42:51 -4.44 -2.90 -523.438357 3 1 +6.5579 iter: 14 13:43:50 -3.94 -2.90 -523.449685 3 1 +6.6373 iter: 15 13:44:49 -4.23 -2.95 -523.444266 3 1 +6.5712 iter: 16 13:45:48 -4.09 -3.04 -523.440892 3 1 +6.4552 iter: 17 13:46:46 -4.02 -3.18 -523.442871 3 1 +6.2519 iter: 18 13:47:45 -5.07 -3.08 -523.439423 2 1 +6.3827 iter: 19 13:48:44 -4.68 -3.25 -523.438613 3 1 +6.2716 iter: 20 13:49:42 -4.36 -3.23 -523.437215 3 1 +6.2726 iter: 21 13:50:41 -4.51 -3.36 -523.436908 3 1 +6.2325 iter: 22 13:51:40 -4.63 -3.43 -523.447709 3 1 +6.3563 iter: 23 13:52:39 -5.06 -3.13 -523.436760 2 1 +6.2462 iter: 24 13:53:38 -5.67 -3.64 -523.437031 2 1 +6.2368 iter: 25 13:54:36 -5.68 -3.68 -523.437555 2 1 +6.2153 iter: 26 13:55:35 -5.52 -3.72 -523.438576 3 1 +6.2063 iter: 27 13:56:34 -6.02 -3.69 -523.437641 2 1 +6.1729 iter: 28 13:57:33 -5.94 -3.64 -523.437679 3 1 +6.1801 iter: 29 13:58:32 -5.81 -3.83 -523.437729 3 1 +6.1755 iter: 30 13:59:31 -5.79 -3.89 -523.438188 3 1 +6.1732 iter: 31 14:00:30 -6.32 -3.93 -523.437757 2 1 +6.1471 iter: 32 14:01:29 -6.09 -3.82 -523.437898 3 1 +6.1633 iter: 33 14:02:27 -5.76 -4.13 -523.437982 3 1 +6.1662 iter: 34 14:03:26 -6.12 -4.24 -523.438106 2 1 +6.1719 Converged after 34 iterations. Dipole moment: (-55.586457, -52.280786, 0.031305) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.164222) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011934) 1 O ( 0.000000, 0.000000, 0.027323) 2 O ( 0.000000, 0.000000, -0.021944) 3 O ( 0.000000, 0.000000, -0.021840) 4 O ( 0.000000, 0.000000, -0.019179) 5 O ( 0.000000, 0.000000, 0.008470) 6 O ( 0.000000, 0.000000, -0.000614) 7 O ( 0.000000, 0.000000, -0.001307) 8 O ( 0.000000, 0.000000, 0.033096) 9 O ( 0.000000, 0.000000, -0.013919) 10 O ( 0.000000, 0.000000, -0.001458) 11 O ( 0.000000, 0.000000, -0.001609) 12 O ( 0.000000, 0.000000, 0.281749) 13 O ( 0.000000, 0.000000, 0.049910) 14 O ( 0.000000, 0.000000, -0.006634) 15 O ( 0.000000, 0.000000, 0.027730) 16 O ( 0.000000, 0.000000, -0.024304) 17 O ( 0.000000, 0.000000, -0.024419) 18 O ( 0.000000, 0.000000, -0.006229) 19 O ( 0.000000, 0.000000, 0.010930) 20 O ( 0.000000, 0.000000, -0.000816) 21 O ( 0.000000, 0.000000, -0.001509) 22 O ( 0.000000, 0.000000, -0.023342) 23 O ( 0.000000, 0.000000, 0.074794) 24 O ( 0.000000, 0.000000, -0.002001) 25 O ( 0.000000, 0.000000, -0.000219) 26 O ( 0.000000, 0.000000, 0.070535) 27 O ( 0.000000, 0.000000, 0.078252) 28 O ( 0.000000, 0.000000, 0.068590) 29 O ( 0.000000, 0.000000, -0.019937) 30 O ( 0.000000, 0.000000, 0.025900) 31 O ( 0.000000, 0.000000, -0.027281) 32 O ( 0.000000, 0.000000, -0.027184) 33 O ( 0.000000, 0.000000, -0.004937) 34 O ( 0.000000, 0.000000, 0.003802) 35 O ( 0.000000, 0.000000, -0.000500) 36 O ( 0.000000, 0.000000, -0.001148) 37 O ( 0.000000, 0.000000, 0.021805) 38 O ( 0.000000, 0.000000, 0.055428) 39 O ( 0.000000, 0.000000, -0.000989) 40 O ( 0.000000, 0.000000, 0.000300) 41 O ( 0.000000, 0.000000, 0.048493) 42 O ( 0.000000, 0.000000, 0.040335) 43 O ( 0.000000, 0.000000, 0.045008) 44 O ( 0.000000, 0.000000, 0.163842) 45 O ( 0.000000, 0.000000, 0.164899) 46 O ( 0.000000, 0.000000, 0.164845) 47 Ru ( 0.000000, 0.000000, -0.356989) 48 Ru ( 0.000000, 0.000000, 0.664165) 49 Ru ( 0.000000, 0.000000, -0.105603) 50 Ru ( 0.000000, 0.000000, 0.112570) 51 Ru ( 0.000000, 0.000000, -0.277918) 52 Ru ( 0.000000, 0.000000, 0.070779) 53 Ru ( 0.000000, 0.000000, 0.017980) 54 Ru ( 0.000000, 0.000000, 0.901835) 55 Ru ( 0.000000, 0.000000, -0.276914) 56 Ru ( 0.000000, 0.000000, 0.674307) 57 Ru ( 0.000000, 0.000000, -0.102592) 58 Ru ( 0.000000, 0.000000, -0.001867) 59 Ru ( 0.000000, 0.000000, -0.086738) 60 Ru ( 0.000000, 0.000000, -0.048665) 61 Ru ( 0.000000, 0.000000, -0.300776) 62 Ru ( 0.000000, 0.000000, -0.401410) 63 Ru ( 0.000000, 0.000000, 0.659454) 64 Ru ( 0.000000, 0.000000, -0.094390) 65 Ru ( 0.000000, 0.000000, 0.074814) 66 Ru ( 0.000000, 0.000000, 0.084202) 67 Ru ( 0.000000, 0.000000, -0.137458) 68 O ( 0.000000, 0.000000, -0.008141) 69 Ni ( 0.000000, 0.000000, 1.071280) 70 Ni ( 0.000000, 0.000000, 1.172271) 71 O ( 0.000000, 0.000000, 0.044585) 72 Ni ( 0.000000, 0.000000, 1.076412) 73 O ( 0.000000, 0.000000, 0.008295) 74 H ( 0.000000, 0.000000, 0.000075) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +404.791960 Potential: -556.838564 External: +0.000000 XC: -395.696378 Entropy (-ST): -0.355885 Local: +24.482817 -------------------------- Free energy: -523.616049 Extrapolated: -523.438106 Dipole-layer corrected work functions: 5.634191, 5.539213 eV Spin contamination: 2.833913 electrons Fermi level: -5.58670 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -5.78556 0.32720 -5.53602 0.08876 0 341 -5.75798 0.32283 -5.47026 0.02959 0 342 -5.70644 0.30548 -5.43030 0.01399 0 343 -5.67270 0.28271 -5.42893 0.01363 1 340 -5.77635 0.32599 -5.49889 0.04909 1 341 -5.71510 0.30959 -5.44575 0.01877 1 342 -5.69577 0.29952 -5.41624 0.01067 1 343 -5.66612 0.27680 -5.34624 0.00270 No gap Forces in eV/Ang: 0 O 0.00003 -0.00978 -0.32230 1 O 0.00095 -0.00336 0.36859 2 O -0.47257 -0.00540 -0.68268 3 O 0.47176 -0.00712 -0.68122 4 O 0.01807 -0.06708 -0.03195 5 O -0.01675 0.00117 0.52397 6 O 0.00901 0.01584 -0.09384 7 O -0.00939 0.01744 -0.10369 8 O -0.04534 -0.09962 -0.20419 9 O 0.00433 -0.00055 -0.18458 10 O -0.02691 0.03787 0.01326 11 O 0.00456 0.03020 0.02447 12 O -0.04057 -0.00505 -0.11947 13 O 0.41741 -0.13486 0.08898 14 O -0.00057 0.00060 -0.31436 15 O 0.00051 0.01635 0.36310 16 O -0.47744 0.00295 -0.68030 17 O 0.47649 0.00325 -0.67948 18 O 0.01049 0.03637 0.34666 19 O -0.01242 0.02562 0.15309 20 O -0.03647 0.01637 -0.10741 21 O 0.03489 0.01396 -0.11507 22 O -0.11240 -0.11097 0.23719 23 O 0.02559 0.00500 0.04789 24 O 0.08661 0.01055 -0.03666 25 O -0.09287 0.01681 -0.03153 26 O -0.04566 0.22172 -0.10341 27 O 0.04457 0.25903 0.02305 28 O -0.13488 0.09903 0.03831 29 O -0.00564 0.00619 -0.33400 30 O 0.00221 -0.00436 0.32738 31 O -0.45353 0.00503 -0.68235 32 O 0.45464 0.00478 -0.68189 33 O 0.02019 0.00684 0.29795 34 O -0.02102 -0.00876 0.61097 35 O 0.01634 -0.01035 -0.09917 36 O -0.01643 -0.01017 -0.10668 37 O -0.08955 0.00588 -0.02503 38 O 0.01593 0.01207 0.06532 39 O 0.05009 -0.01208 0.06450 40 O -0.11444 -0.01666 0.05219 41 O -0.25569 0.31696 0.00405 42 O 0.08089 -0.30114 -0.00610 43 O -0.17091 -0.20494 -0.03735 44 O -0.00058 -0.00876 1.63851 45 O 0.00069 -0.00195 1.63630 46 O 0.00087 0.00525 1.63829 47 Ru -0.00078 0.01354 1.63061 48 Ru 0.00081 -0.00170 -2.53916 49 Ru -0.00431 0.01403 0.24242 50 Ru 0.00811 -0.02594 -0.36729 51 Ru 0.08638 0.12818 -0.03169 52 Ru -0.07433 -0.15856 0.04363 53 Ru -0.01939 0.60160 -1.84236 54 Ru 0.09106 -0.11761 0.02087 55 Ru 0.00052 0.00814 1.66558 56 Ru -0.00276 0.00016 -2.52746 57 Ru -0.00319 -0.02783 0.26271 58 Ru 0.00975 0.07696 -0.27757 59 Ru 0.08545 0.01484 0.22525 60 Ru -0.04647 0.04695 -0.23229 61 Ru 0.48916 -0.69838 -0.01971 62 Ru 0.00064 -0.02279 1.62848 63 Ru -0.00121 -0.00275 -2.53022 64 Ru -0.00885 0.02389 0.36219 65 Ru 0.01070 -0.03133 -0.28906 66 Ru 0.08205 0.00892 -0.03853 67 Ru -0.02273 0.07847 -0.03341 68 O 0.01412 0.03058 1.83382 69 Ni -0.09170 -0.12654 -0.09927 70 Ni -0.13499 -0.13675 -0.11842 71 O -0.42251 -0.11744 0.07398 72 Ni 0.08101 0.43345 0.22031 73 O 2.26429 -1.32382 -2.10612 74 H -1.99971 1.16250 2.11653 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu O NiO O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.195270 0.003781 20.145850 ( 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 0.013228 0.104619 23.336640 ( 0.0000, 0.0000, 0.0000) 9 O 3.191843 0.007637 22.722243 ( 0.0000, 0.0000, 0.0000) 10 O 1.245292 1.572306 21.393667 ( 0.0000, 0.0000, 0.0000) 11 O 5.141972 1.571883 21.396015 ( 0.0000, 0.0000, 0.0000) 12 O 0.011774 0.065325 25.921907 ( 0.0000, 0.0000, 0.0000) 13 O 4.403789 1.488528 24.773310 ( 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 3.196067 3.116195 20.160639 ( 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 0.004734 3.069850 23.377975 ( 0.0000, 0.0000, 0.0000) 23 O 3.191981 3.102296 22.599090 ( 0.0000, 0.0000, 0.0000) 24 O 1.230028 4.672247 21.414572 ( 0.0000, 0.0000, 0.0000) 25 O 5.157768 4.672920 21.418635 ( 0.0000, 0.0000, 0.0000) 26 O -0.004688 3.042473 25.758947 ( 0.0000, 0.0000, 0.0000) 27 O 4.445553 4.645118 24.722400 ( 0.0000, 0.0000, 0.0000) 28 O 1.932804 4.670992 24.746057 ( 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 3.195757 6.225777 20.163328 ( 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 0.000015 6.167548 23.409221 ( 0.0000, 0.0000, 0.0000) 38 O 3.195632 6.238804 22.586039 ( 0.0000, 0.0000, 0.0000) 39 O 1.241348 7.788145 21.429473 ( 0.0000, 0.0000, 0.0000) 40 O 5.148447 7.789291 21.429328 ( 0.0000, 0.0000, 0.0000) 41 O -0.142569 6.157253 26.032067 ( 0.0000, 0.0000, 0.0000) 42 O 4.426381 7.787282 24.738391 ( 0.0000, 0.0000, 0.0000) 43 O 1.986865 7.776148 24.762193 ( 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 -0.003030 0.021848 21.427945 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192417 1.521169 21.458229 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208619 -0.060025 25.112021 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009583 1.454371 24.743376 ( 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 -0.004837 3.118943 21.415999 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194309 4.668902 21.420442 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.002963 4.635250 24.674015 ( 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 -0.003763 6.235112 21.459314 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193721 7.826089 21.460423 ( 0.0000, 0.0000, 0.0000) 68 O 3.215749 -0.052790 26.787341 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.200606 6.208607 24.550148 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.200123 3.109762 24.564182 ( 0.0000, 0.0000, 1.1000) 71 O 2.009939 1.495005 24.784503 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.016602 7.811917 24.689285 ( 0.0000, 0.0000, 1.1000) 73 O 0.719468 6.052028 27.174480 ( 0.0000, 0.0000, 0.0000) 74 H 0.133544 6.420955 27.865486 ( 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 14:05:56 -1.41 +inf -524.585489 37 1 +5.9840 iter: 2 14:06:55 -2.11 -2.20 -527.561163 4 1 +3.2993 iter: 3 14:07:54 -2.56 -1.82 -524.016611 3 1 +6.3844 iter: 4 14:08:53 -3.26 -2.36 -523.728406 3 1 +6.0329 iter: 5 14:09:52 -3.54 -2.70 -523.683241 3 1 +5.9841 iter: 6 14:10:51 -3.55 -2.81 -523.648030 3 1 +6.0210 iter: 7 14:11:49 -3.81 -2.93 -523.655023 3 1 +5.8154 iter: 8 14:12:48 -4.23 -2.81 -523.642870 3 1 +6.0616 iter: 9 14:13:47 -4.37 -2.94 -523.631865 3 1 +5.9859 iter: 10 14:14:45 -4.23 -3.05 -523.627022 3 1 +5.9830 iter: 11 14:15:44 -4.24 -3.10 -523.630037 3 1 +5.8590 iter: 12 14:16:42 -4.64 -2.96 -523.632372 3 1 +6.1077 iter: 13 14:17:41 -4.52 -2.99 -523.620997 3 1 +5.9940 iter: 14 14:18:40 -4.31 -3.24 -523.619908 3 1 +5.9980 iter: 15 14:19:38 -4.48 -3.30 -523.619362 3 1 +5.9507 iter: 16 14:20:37 -4.68 -3.28 -523.624444 2 1 +6.0828 iter: 17 14:21:36 -4.70 -3.16 -523.618138 3 1 +6.0023 iter: 18 14:22:34 -4.54 -3.48 -523.618367 3 1 +6.0144 iter: 19 14:23:33 -4.85 -3.51 -523.617947 2 1 +5.9973 iter: 20 14:24:32 -5.45 -3.62 -523.619939 2 1 +6.0446 iter: 21 14:25:31 -5.44 -3.40 -523.617926 2 1 +5.9861 iter: 22 14:26:29 -5.30 -3.65 -523.618026 2 1 +5.9930 iter: 23 14:27:28 -5.40 -3.72 -523.617929 2 1 +5.9786 iter: 24 14:28:27 -5.72 -3.68 -523.618624 2 1 +6.0136 iter: 25 14:29:26 -5.92 -3.61 -523.617847 2 1 +5.9841 iter: 26 14:30:25 -5.78 -3.77 -523.617781 3 1 +5.9866 iter: 27 14:31:23 -5.69 -3.83 -523.617607 3 1 +5.9778 iter: 28 14:32:22 -6.12 -3.83 -523.618201 2 1 +6.0064 iter: 29 14:33:21 -6.12 -3.71 -523.617462 2 1 +5.9760 iter: 30 14:34:19 -5.91 -3.87 -523.617368 3 1 +5.9779 iter: 31 14:35:18 -5.71 -3.93 -523.617185 3 1 +5.9704 iter: 32 14:36:16 -5.95 -3.91 -523.617725 2 1 +6.0009 iter: 33 14:37:15 -6.11 -3.80 -523.617100 2 1 +5.9754 iter: 34 14:38:14 -5.74 -4.00 -523.617029 2 1 +5.9773 iter: 35 14:39:12 -5.84 -4.04 -523.616938 2 1 +5.9746 iter: 36 14:40:11 -6.34 -4.01 -523.617423 2 1 +5.9980 Converged after 36 iterations. Dipole moment: (-56.114839, -53.763125, 0.022318) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.979984) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.013004) 1 O ( 0.000000, 0.000000, 0.027935) 2 O ( 0.000000, 0.000000, -0.022640) 3 O ( 0.000000, 0.000000, -0.022504) 4 O ( 0.000000, 0.000000, -0.021162) 5 O ( 0.000000, 0.000000, 0.007038) 6 O ( 0.000000, 0.000000, -0.000689) 7 O ( 0.000000, 0.000000, -0.001335) 8 O ( 0.000000, 0.000000, 0.039404) 9 O ( 0.000000, 0.000000, -0.010635) 10 O ( 0.000000, 0.000000, -0.001351) 11 O ( 0.000000, 0.000000, -0.001529) 12 O ( 0.000000, 0.000000, 0.258983) 13 O ( 0.000000, 0.000000, 0.048600) 14 O ( 0.000000, 0.000000, -0.004878) 15 O ( 0.000000, 0.000000, 0.027449) 16 O ( 0.000000, 0.000000, -0.024444) 17 O ( 0.000000, 0.000000, -0.024665) 18 O ( 0.000000, 0.000000, -0.006002) 19 O ( 0.000000, 0.000000, 0.011584) 20 O ( 0.000000, 0.000000, -0.001279) 21 O ( 0.000000, 0.000000, -0.001935) 22 O ( 0.000000, 0.000000, -0.024389) 23 O ( 0.000000, 0.000000, 0.076119) 24 O ( 0.000000, 0.000000, -0.002760) 25 O ( 0.000000, 0.000000, -0.000691) 26 O ( 0.000000, 0.000000, 0.062053) 27 O ( 0.000000, 0.000000, 0.081619) 28 O ( 0.000000, 0.000000, 0.060474) 29 O ( 0.000000, 0.000000, -0.019861) 30 O ( 0.000000, 0.000000, 0.026008) 31 O ( 0.000000, 0.000000, -0.027890) 32 O ( 0.000000, 0.000000, -0.027855) 33 O ( 0.000000, 0.000000, -0.005293) 34 O ( 0.000000, 0.000000, 0.003319) 35 O ( 0.000000, 0.000000, -0.000680) 36 O ( 0.000000, 0.000000, -0.001397) 37 O ( 0.000000, 0.000000, 0.021582) 38 O ( 0.000000, 0.000000, 0.060949) 39 O ( 0.000000, 0.000000, -0.000914) 40 O ( 0.000000, 0.000000, 0.000313) 41 O ( 0.000000, 0.000000, 0.048497) 42 O ( 0.000000, 0.000000, 0.041471) 43 O ( 0.000000, 0.000000, 0.046244) 44 O ( 0.000000, 0.000000, 0.163364) 45 O ( 0.000000, 0.000000, 0.165290) 46 O ( 0.000000, 0.000000, 0.164208) 47 Ru ( 0.000000, 0.000000, -0.374823) 48 Ru ( 0.000000, 0.000000, 0.666821) 49 Ru ( 0.000000, 0.000000, -0.105130) 50 Ru ( 0.000000, 0.000000, 0.114780) 51 Ru ( 0.000000, 0.000000, -0.248582) 52 Ru ( 0.000000, 0.000000, 0.052819) 53 Ru ( 0.000000, 0.000000, -0.004262) 54 Ru ( 0.000000, 0.000000, 0.826726) 55 Ru ( 0.000000, 0.000000, -0.274855) 56 Ru ( 0.000000, 0.000000, 0.669089) 57 Ru ( 0.000000, 0.000000, -0.109027) 58 Ru ( 0.000000, 0.000000, 0.006311) 59 Ru ( 0.000000, 0.000000, -0.097609) 60 Ru ( 0.000000, 0.000000, -0.030475) 61 Ru ( 0.000000, 0.000000, -0.293373) 62 Ru ( 0.000000, 0.000000, -0.404690) 63 Ru ( 0.000000, 0.000000, 0.665786) 64 Ru ( 0.000000, 0.000000, -0.097703) 65 Ru ( 0.000000, 0.000000, 0.070808) 66 Ru ( 0.000000, 0.000000, 0.073625) 67 Ru ( 0.000000, 0.000000, -0.131709) 68 O ( 0.000000, 0.000000, -0.012322) 69 Ni ( 0.000000, 0.000000, 1.094038) 70 Ni ( 0.000000, 0.000000, 1.171841) 71 O ( 0.000000, 0.000000, 0.044139) 72 Ni ( 0.000000, 0.000000, 1.017300) 73 O ( 0.000000, 0.000000, 0.007187) 74 H ( 0.000000, 0.000000, 0.000058) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +400.111190 Potential: -553.371075 External: +0.000000 XC: -394.738910 Entropy (-ST): -0.359882 Local: +24.561313 -------------------------- Free energy: -523.797363 Extrapolated: -523.617423 Dipole-layer corrected work functions: 5.634026, 5.566316 eV Spin contamination: 2.835314 electrons Fermi level: -5.60017 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -5.80657 0.32805 -5.55139 0.09125 0 341 -5.77408 0.32335 -5.49474 0.03608 0 342 -5.70470 0.29666 -5.44695 0.01487 0 343 -5.68240 0.27938 -5.44352 0.01392 1 340 -5.77742 0.32398 -5.51585 0.05208 1 341 -5.72897 0.30976 -5.46837 0.02229 1 342 -5.70840 0.29901 -5.43365 0.01151 1 343 -5.67566 0.27301 -5.36643 0.00308 No gap Forces in eV/Ang: 0 O -0.00059 0.00395 -0.32542 1 O 0.00057 -0.00221 0.37015 2 O -0.47718 -0.00994 -0.68211 3 O 0.47611 -0.01194 -0.68082 4 O 0.00386 0.00495 -0.00466 5 O -0.01196 0.02245 0.47371 6 O 0.00990 0.02694 -0.09411 7 O -0.01036 0.02937 -0.10232 8 O -0.00226 0.01981 -0.03437 9 O 0.00468 -0.00579 -0.03925 10 O -0.00127 -0.00430 -0.00253 11 O -0.00570 -0.00007 0.00058 12 O -0.00204 0.03766 0.03587 13 O -0.00088 0.01158 -0.02560 14 O -0.00177 0.00744 -0.31078 15 O -0.00022 0.02133 0.36683 16 O -0.48570 0.00629 -0.67899 17 O 0.48436 0.00646 -0.67813 18 O 0.00334 0.00107 0.01149 19 O -0.00448 0.04209 0.25065 20 O -0.05539 0.01063 -0.09593 21 O 0.05460 0.00824 -0.10358 22 O 0.00309 0.03740 0.01014 23 O 0.00247 0.02261 -0.05646 24 O 0.00548 0.00870 -0.00876 25 O -0.00613 0.00964 -0.00717 26 O 0.01534 -0.05413 -0.02653 27 O 0.01821 0.00224 -0.01353 28 O 0.01976 0.02404 0.00658 29 O -0.00622 -0.00418 -0.33241 30 O 0.00154 -0.01302 0.33396 31 O -0.45778 0.00706 -0.68077 32 O 0.45928 0.00648 -0.68040 33 O 0.00319 -0.01512 -0.00726 34 O -0.01419 -0.00397 0.61010 35 O 0.02059 -0.01778 -0.09902 36 O -0.02076 -0.01803 -0.10655 37 O 0.00388 0.02976 0.04632 38 O 0.00445 -0.02268 -0.02021 39 O -0.00345 0.00159 0.00964 40 O -0.00060 -0.00032 0.01162 41 O -0.08667 -0.03142 -0.26278 42 O -0.01791 -0.02609 -0.00785 43 O 0.03650 -0.02591 -0.00066 44 O -0.00060 -0.00697 1.64372 45 O 0.00053 0.00101 1.63997 46 O 0.00052 0.00130 1.64336 47 Ru -0.00046 0.01261 1.63027 48 Ru 0.00101 -0.00046 -2.53831 49 Ru -0.00130 -0.00102 0.17999 50 Ru 0.00782 0.01074 -0.36590 51 Ru 0.00685 0.00363 0.02840 52 Ru -0.00074 0.01053 -0.00443 53 Ru 0.00694 0.05041 -0.12147 54 Ru 0.01714 0.02148 -0.07658 55 Ru 0.00055 0.00894 1.67509 56 Ru -0.00214 -0.00255 -2.51321 57 Ru 0.00056 -0.04679 0.35671 58 Ru 0.00832 0.05564 -0.25668 59 Ru 0.00331 0.00125 -0.00003 60 Ru -0.00239 0.00712 -0.03431 61 Ru 0.04271 -0.06321 -0.01702 62 Ru 0.00088 -0.02242 1.63394 63 Ru -0.00143 -0.00080 -2.53066 64 Ru -0.00540 0.06043 0.39789 65 Ru 0.01044 -0.06532 -0.31006 66 Ru 0.00494 0.01179 0.02128 67 Ru 0.00326 -0.01755 -0.01123 68 O 0.00474 0.01126 0.04339 69 Ni -0.00328 -0.01518 -0.03472 70 Ni -0.00415 0.01021 -0.04398 71 O 0.00331 -0.00317 -0.01996 72 Ni 0.00561 0.01261 0.00297 73 O 0.10716 -0.04980 0.13883 74 H -0.01055 0.05082 0.05418 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu O NiO O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.195254 0.003621 20.145457 ( 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 0.013470 0.104518 23.335516 ( 0.0000, 0.0000, 0.0000) 9 O 3.191847 0.007690 22.722637 ( 0.0000, 0.0000, 0.0000) 10 O 1.245170 1.572519 21.393778 ( 0.0000, 0.0000, 0.0000) 11 O 5.142058 1.572029 21.396196 ( 0.0000, 0.0000, 0.0000) 12 O 0.011602 0.064962 25.921440 ( 0.0000, 0.0000, 0.0000) 13 O 4.405016 1.488467 24.772645 ( 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 3.196146 3.115917 20.161710 ( 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 0.004560 3.068714 23.379094 ( 0.0000, 0.0000, 0.0000) 23 O 3.192085 3.102201 22.598383 ( 0.0000, 0.0000, 0.0000) 24 O 1.230228 4.672430 21.414591 ( 0.0000, 0.0000, 0.0000) 25 O 5.157632 4.673128 21.418746 ( 0.0000, 0.0000, 0.0000) 26 O -0.004670 3.042640 25.758519 ( 0.0000, 0.0000, 0.0000) 27 O 4.446247 4.645377 24.721828 ( 0.0000, 0.0000, 0.0000) 28 O 1.932584 4.670609 24.745716 ( 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 3.195845 6.225974 20.164012 ( 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 -0.000386 6.167482 23.409590 ( 0.0000, 0.0000, 0.0000) 38 O 3.195720 6.239055 22.585858 ( 0.0000, 0.0000, 0.0000) 39 O 1.241469 7.788221 21.429659 ( 0.0000, 0.0000, 0.0000) 40 O 5.148168 7.789365 21.429433 ( 0.0000, 0.0000, 0.0000) 41 O -0.141831 6.157845 26.029616 ( 0.0000, 0.0000, 0.0000) 42 O 4.426967 7.787012 24.737902 ( 0.0000, 0.0000, 0.0000) 43 O 1.986313 7.776166 24.761637 ( 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 -0.002924 0.021937 21.427676 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192396 1.521096 21.458315 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208852 -0.059153 25.109851 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009811 1.454335 24.741917 ( 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 -0.004791 3.118989 21.416445 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194367 4.669060 21.419906 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.004173 4.633832 24.674080 ( 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 -0.003757 6.235474 21.459890 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193742 7.826002 21.460289 ( 0.0000, 0.0000, 0.0000) 68 O 3.215692 -0.051611 26.786670 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.200414 6.208511 24.549133 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.200051 3.109780 24.563088 ( 0.0000, 0.0000, 1.1000) 71 O 2.009064 1.495326 24.783826 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.017046 7.813570 24.689393 ( 0.0000, 0.0000, 1.1000) 73 O 0.719052 6.051002 27.173526 ( 0.0000, 0.0000, 0.0000) 74 H 0.134241 6.422266 27.864890 ( 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 14:42:42 -2.72 +inf -530.116330 3 1 +3.3982 iter: 2 14:43:41 -1.59 -1.72 -589.388569 33 1 +0.0651 iter: 3 14:44:40 -1.94 -1.31 -523.518774 37 1 +3.6878 iter: 4 14:45:38 -2.50 -2.48 -523.440232 3 1 +3.7443 iter: 5 14:46:37 -3.12 -2.68 -523.474391 2 1 +4.3619 iter: 6 14:47:35 -3.66 -2.78 -523.483874 3 1 +5.1345 iter: 7 14:48:34 -4.02 -2.95 -523.449483 2 1 +4.6478 iter: 8 14:49:32 -3.85 -2.97 -523.391347 2 1 +3.8384 iter: 9 14:50:31 -3.66 -2.85 -523.492061 3 1 +5.1810 iter: 10 14:51:30 -3.49 -3.06 -523.555921 2 1 +5.6840 iter: 11 14:52:28 -3.65 -3.14 -523.601548 3 1 +6.3319 iter: 12 14:53:27 -4.11 -3.05 -523.598867 2 1 +6.3462 iter: 13 14:54:26 -4.25 -3.25 -523.611570 2 1 +6.4775 iter: 14 14:55:24 -3.90 -3.21 -523.622282 3 1 +6.6048 iter: 15 14:56:23 -4.74 -3.22 -523.620820 2 1 +6.5079 iter: 16 14:57:22 -4.95 -3.29 -523.620644 2 1 +6.4192 iter: 17 14:58:21 -4.82 -3.31 -523.622399 3 1 +6.4462 iter: 18 14:59:19 -4.77 -3.23 -523.617528 3 1 +6.3650 iter: 19 15:00:18 -4.88 -3.43 -523.616291 3 1 +6.2870 iter: 20 15:01:17 -5.20 -3.56 -523.615641 2 1 +6.2562 iter: 21 15:02:16 -5.53 -3.67 -523.616019 2 1 +6.2323 iter: 22 15:03:15 -5.82 -3.71 -523.615915 2 1 +6.1793 iter: 23 15:04:13 -6.01 -3.70 -523.615910 2 1 +6.1956 iter: 24 15:05:12 -6.02 -3.81 -523.615863 2 1 +6.1684 iter: 25 15:06:11 -6.01 -3.92 -523.616002 2 1 +6.1433 iter: 26 15:07:09 -6.16 -4.02 -523.616035 2 1 +6.1012 Converged after 26 iterations. Dipole moment: (-56.203259, -53.896715, 0.013139) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.149371) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.010747) 1 O ( 0.000000, 0.000000, 0.028431) 2 O ( 0.000000, 0.000000, -0.018887) 3 O ( 0.000000, 0.000000, -0.018766) 4 O ( 0.000000, 0.000000, -0.021648) 5 O ( 0.000000, 0.000000, 0.005682) 6 O ( 0.000000, 0.000000, -0.000378) 7 O ( 0.000000, 0.000000, -0.001023) 8 O ( 0.000000, 0.000000, 0.040971) 9 O ( 0.000000, 0.000000, -0.010983) 10 O ( 0.000000, 0.000000, -0.000962) 11 O ( 0.000000, 0.000000, -0.001158) 12 O ( 0.000000, 0.000000, 0.257761) 13 O ( 0.000000, 0.000000, 0.048535) 14 O ( 0.000000, 0.000000, -0.003376) 15 O ( 0.000000, 0.000000, 0.027837) 16 O ( 0.000000, 0.000000, -0.021041) 17 O ( 0.000000, 0.000000, -0.021268) 18 O ( 0.000000, 0.000000, -0.006181) 19 O ( 0.000000, 0.000000, 0.010291) 20 O ( 0.000000, 0.000000, -0.001079) 21 O ( 0.000000, 0.000000, -0.001730) 22 O ( 0.000000, 0.000000, -0.023344) 23 O ( 0.000000, 0.000000, 0.076022) 24 O ( 0.000000, 0.000000, -0.002239) 25 O ( 0.000000, 0.000000, -0.000149) 26 O ( 0.000000, 0.000000, 0.061319) 27 O ( 0.000000, 0.000000, 0.082704) 28 O ( 0.000000, 0.000000, 0.060984) 29 O ( 0.000000, 0.000000, -0.017738) 30 O ( 0.000000, 0.000000, 0.026353) 31 O ( 0.000000, 0.000000, -0.023999) 32 O ( 0.000000, 0.000000, -0.023950) 33 O ( 0.000000, 0.000000, -0.005614) 34 O ( 0.000000, 0.000000, 0.001848) 35 O ( 0.000000, 0.000000, -0.000390) 36 O ( 0.000000, 0.000000, -0.001104) 37 O ( 0.000000, 0.000000, 0.023276) 38 O ( 0.000000, 0.000000, 0.061802) 39 O ( 0.000000, 0.000000, -0.000685) 40 O ( 0.000000, 0.000000, 0.000507) 41 O ( 0.000000, 0.000000, 0.048971) 42 O ( 0.000000, 0.000000, 0.041979) 43 O ( 0.000000, 0.000000, 0.046816) 44 O ( 0.000000, 0.000000, 0.161320) 45 O ( 0.000000, 0.000000, 0.164074) 46 O ( 0.000000, 0.000000, 0.161783) 47 Ru ( 0.000000, 0.000000, -0.319452) 48 Ru ( 0.000000, 0.000000, 0.657129) 49 Ru ( 0.000000, 0.000000, -0.097843) 50 Ru ( 0.000000, 0.000000, 0.100934) 51 Ru ( 0.000000, 0.000000, -0.235962) 52 Ru ( 0.000000, 0.000000, 0.039939) 53 Ru ( 0.000000, 0.000000, -0.005428) 54 Ru ( 0.000000, 0.000000, 0.816413) 55 Ru ( 0.000000, 0.000000, -0.232625) 56 Ru ( 0.000000, 0.000000, 0.655546) 57 Ru ( 0.000000, 0.000000, -0.100326) 58 Ru ( 0.000000, 0.000000, 0.000342) 59 Ru ( 0.000000, 0.000000, -0.080479) 60 Ru ( 0.000000, 0.000000, -0.029912) 61 Ru ( 0.000000, 0.000000, -0.287042) 62 Ru ( 0.000000, 0.000000, -0.357722) 63 Ru ( 0.000000, 0.000000, 0.650985) 64 Ru ( 0.000000, 0.000000, -0.090849) 65 Ru ( 0.000000, 0.000000, 0.061385) 66 Ru ( 0.000000, 0.000000, 0.074195) 67 Ru ( 0.000000, 0.000000, -0.129401) 68 O ( 0.000000, 0.000000, -0.012740) 69 Ni ( 0.000000, 0.000000, 1.103074) 70 Ni ( 0.000000, 0.000000, 1.175998) 71 O ( 0.000000, 0.000000, 0.044229) 72 Ni ( 0.000000, 0.000000, 1.017560) 73 O ( 0.000000, 0.000000, 0.007338) 74 H ( 0.000000, 0.000000, 0.000057) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +400.455638 Potential: -553.723568 External: +0.000000 XC: -394.681061 Entropy (-ST): -0.362920 Local: +24.514416 -------------------------- Free energy: -523.797495 Extrapolated: -523.616035 Dipole-layer corrected work functions: 5.627119, 5.587256 eV Spin contamination: 2.585219 electrons Fermi level: -5.60719 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -5.81515 0.32821 -5.55747 0.09002 0 341 -5.78901 0.32478 -5.50320 0.03702 0 342 -5.71129 0.29638 -5.45586 0.01541 0 343 -5.69064 0.28048 -5.45477 0.01510 1 340 -5.78145 0.32342 -5.52101 0.05047 1 341 -5.73666 0.31006 -5.47384 0.02165 1 342 -5.71730 0.30015 -5.44421 0.01233 1 343 -5.68199 0.27233 -5.37009 0.00288 No gap Forces in eV/Ang: 0 O -0.00040 0.00443 -0.31654 1 O 0.00050 -0.00331 0.36919 2 O -0.47880 -0.00973 -0.67766 3 O 0.47775 -0.01167 -0.67644 4 O 0.00138 -0.00181 -0.01074 5 O -0.01129 0.02735 0.48928 6 O 0.00901 0.02829 -0.07915 7 O -0.00988 0.03073 -0.08710 8 O 0.00486 -0.00058 -0.04766 9 O 0.00275 0.00847 0.00502 10 O -0.00612 -0.00107 -0.00257 11 O 0.00459 -0.00208 0.00005 12 O 0.00141 -0.03118 -0.00268 13 O 0.03240 -0.02708 -0.01444 14 O -0.00160 0.00645 -0.30293 15 O -0.00047 0.02141 0.36669 16 O -0.48548 0.00590 -0.67362 17 O 0.48409 0.00608 -0.67257 18 O 0.00248 0.00661 0.04123 19 O -0.00551 0.04759 0.23712 20 O -0.05693 0.01046 -0.07382 21 O 0.05581 0.00798 -0.08021 22 O -0.00767 0.00090 0.04694 23 O 0.00884 0.00317 0.00972 24 O -0.00053 0.00395 0.00478 25 O 0.00310 0.00474 0.00711 26 O -0.00086 0.01851 -0.00961 27 O -0.00088 0.02650 -0.01002 28 O -0.00682 0.01422 -0.01177 29 O -0.00510 -0.00147 -0.32382 30 O 0.00126 -0.01225 0.33262 31 O -0.45963 0.00735 -0.67606 32 O 0.46121 0.00677 -0.67545 33 O 0.00077 -0.01555 0.02587 34 O -0.01102 -0.00489 0.60757 35 O 0.01965 -0.01997 -0.09083 36 O -0.02032 -0.02035 -0.09730 37 O -0.00168 0.01570 -0.02290 38 O -0.00132 -0.00398 0.03065 39 O -0.00873 0.00210 0.01158 40 O 0.00129 0.00321 0.00933 41 O -0.15233 0.03723 -0.18528 42 O 0.01540 -0.03160 0.00032 43 O -0.03095 -0.02216 -0.00697 44 O -0.00065 -0.00597 1.63260 45 O 0.00070 0.00055 1.62945 46 O 0.00050 0.00084 1.63357 47 Ru -0.00041 0.01275 1.63922 48 Ru 0.00108 0.00165 -2.52508 49 Ru -0.00154 0.00077 0.19308 50 Ru 0.00780 0.00835 -0.34673 51 Ru -0.00023 -0.01528 0.04311 52 Ru 0.00321 -0.00586 -0.00816 53 Ru -0.00032 0.00886 -0.01539 54 Ru 0.00129 0.02296 0.03834 55 Ru 0.00055 0.00839 1.67985 56 Ru -0.00201 -0.00217 -2.49911 57 Ru 0.00078 -0.04639 0.38152 58 Ru 0.00849 0.05763 -0.23127 59 Ru -0.00155 0.00327 -0.01410 60 Ru -0.00195 0.00218 -0.00946 61 Ru -0.02293 -0.00245 0.00222 62 Ru 0.00065 -0.02225 1.64313 63 Ru -0.00155 -0.00330 -2.51508 64 Ru -0.00557 0.05870 0.41857 65 Ru 0.01091 -0.06368 -0.28884 66 Ru 0.00097 0.00187 0.02315 67 Ru 0.00275 0.00146 0.00217 68 O -0.00230 0.01590 0.07127 69 Ni 0.00966 -0.00708 0.01055 70 Ni 0.00325 0.00748 0.00910 71 O -0.02258 -0.01162 -0.01438 72 Ni -0.00269 0.00413 0.02485 73 O 0.23947 -0.04669 0.10298 74 H -0.02309 0.06616 0.03705 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu O NiO O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.195241 0.003385 20.144631 ( 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 0.014019 0.104623 23.333136 ( 0.0000, 0.0000, 0.0000) 9 O 3.191893 0.007906 22.723328 ( 0.0000, 0.0000, 0.0000) 10 O 1.244895 1.572880 21.393959 ( 0.0000, 0.0000, 0.0000) 11 O 5.142270 1.572266 21.396494 ( 0.0000, 0.0000, 0.0000) 12 O 0.011407 0.064221 25.920848 ( 0.0000, 0.0000, 0.0000) 13 O 4.407397 1.488267 24.770924 ( 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 3.196320 3.115480 20.163963 ( 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 0.004199 3.066909 23.381309 ( 0.0000, 0.0000, 0.0000) 23 O 3.192408 3.102109 22.597452 ( 0.0000, 0.0000, 0.0000) 24 O 1.230395 4.672730 21.414667 ( 0.0000, 0.0000, 0.0000) 25 O 5.157628 4.673481 21.419049 ( 0.0000, 0.0000, 0.0000) 26 O -0.004811 3.042950 25.758331 ( 0.0000, 0.0000, 0.0000) 27 O 4.447457 4.645781 24.720373 ( 0.0000, 0.0000, 0.0000) 28 O 1.932013 4.669822 24.744422 ( 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 3.195993 6.226090 20.165419 ( 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 -0.001113 6.167991 23.410014 ( 0.0000, 0.0000, 0.0000) 38 O 3.195810 6.239400 22.586121 ( 0.0000, 0.0000, 0.0000) 39 O 1.241458 7.788379 21.430114 ( 0.0000, 0.0000, 0.0000) 40 O 5.147846 7.789551 21.429726 ( 0.0000, 0.0000, 0.0000) 41 O -0.141216 6.159213 26.025850 ( 0.0000, 0.0000, 0.0000) 42 O 4.428250 7.786449 24.736911 ( 0.0000, 0.0000, 0.0000) 43 O 1.984897 7.776251 24.760368 ( 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 -0.002710 0.022040 21.427140 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192300 1.520342 21.458532 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209185 -0.057385 25.106257 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.010226 1.454102 24.740825 ( 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 -0.004635 3.119172 21.417477 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194425 4.669436 21.419022 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.006023 4.631174 24.674382 ( 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 -0.003698 6.236001 21.461137 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193725 7.826290 21.460189 ( 0.0000, 0.0000, 0.0000) 68 O 3.215559 -0.049316 26.785851 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.200173 6.208330 24.547642 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.199973 3.109539 24.561612 ( 0.0000, 0.0000, 1.1000) 71 O 2.007465 1.495950 24.781926 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.017852 7.816883 24.689759 ( 0.0000, 0.0000, 1.1000) 73 O 0.719773 6.048740 27.171443 ( 0.0000, 0.0000, 0.0000) 74 H 0.134867 6.426040 27.864343 ( 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 15:09:40 -2.74 +inf -528.307043 4 1 +5.4881 iter: 2 15:10:39 -1.58 -1.75 -585.496864 33 1 +6.4909 iter: 3 15:11:38 -1.90 -1.30 -524.563114 34 1 +4.5136 iter: 4 15:12:36 -2.48 -2.12 -523.761650 4 1 +4.7653 iter: 5 15:13:35 -2.67 -2.48 -523.630623 3 1 +5.8146 iter: 6 15:14:33 -3.77 -2.73 -523.628372 3 1 +5.1283 iter: 7 15:15:32 -3.83 -2.74 -523.583357 2 1 +5.7605 iter: 8 15:16:31 -4.22 -3.14 -523.581947 2 1 +5.7803 iter: 9 15:17:29 -4.02 -3.27 -523.606887 2 1 +6.0899 iter: 10 15:18:28 -3.89 -3.40 -523.615496 2 1 +6.2194 iter: 11 15:19:26 -4.76 -3.44 -523.616049 2 1 +6.2446 iter: 12 15:20:25 -4.97 -3.47 -523.615373 2 1 +6.2187 iter: 13 15:21:24 -5.15 -3.58 -523.615789 2 1 +6.1954 iter: 14 15:22:23 -5.13 -3.66 -523.616575 2 1 +6.1423 iter: 15 15:23:21 -5.35 -3.69 -523.617509 2 1 +6.1413 iter: 16 15:24:20 -5.87 -3.69 -523.616577 2 1 +6.1090 iter: 17 15:25:18 -5.74 -3.71 -523.616407 2 1 +6.0963 iter: 18 15:26:17 -6.00 -3.82 -523.616497 2 1 +6.0777 iter: 19 15:27:16 -5.96 -3.86 -523.617129 2 1 +6.0660 iter: 20 15:28:14 -6.24 -3.89 -523.616477 2 1 +6.0518 iter: 21 15:29:13 -6.21 -3.84 -523.616454 2 1 +6.0407 iter: 22 15:30:12 -6.07 -4.04 -523.616562 1 1 +6.0306 Converged after 22 iterations. Dipole moment: (-56.307383, -54.172485, 0.012981) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.045393) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011965) 1 O ( 0.000000, 0.000000, 0.028534) 2 O ( 0.000000, 0.000000, -0.020552) 3 O ( 0.000000, 0.000000, -0.020417) 4 O ( 0.000000, 0.000000, -0.022103) 5 O ( 0.000000, 0.000000, 0.006303) 6 O ( 0.000000, 0.000000, -0.000494) 7 O ( 0.000000, 0.000000, -0.001125) 8 O ( 0.000000, 0.000000, 0.040060) 9 O ( 0.000000, 0.000000, -0.011011) 10 O ( 0.000000, 0.000000, -0.001243) 11 O ( 0.000000, 0.000000, -0.001411) 12 O ( 0.000000, 0.000000, 0.255064) 13 O ( 0.000000, 0.000000, 0.048469) 14 O ( 0.000000, 0.000000, -0.003774) 15 O ( 0.000000, 0.000000, 0.027774) 16 O ( 0.000000, 0.000000, -0.022533) 17 O ( 0.000000, 0.000000, -0.022763) 18 O ( 0.000000, 0.000000, -0.006207) 19 O ( 0.000000, 0.000000, 0.010930) 20 O ( 0.000000, 0.000000, -0.001206) 21 O ( 0.000000, 0.000000, -0.001852) 22 O ( 0.000000, 0.000000, -0.023810) 23 O ( 0.000000, 0.000000, 0.075890) 24 O ( 0.000000, 0.000000, -0.002656) 25 O ( 0.000000, 0.000000, -0.000552) 26 O ( 0.000000, 0.000000, 0.061884) 27 O ( 0.000000, 0.000000, 0.083642) 28 O ( 0.000000, 0.000000, 0.060596) 29 O ( 0.000000, 0.000000, -0.018898) 30 O ( 0.000000, 0.000000, 0.026375) 31 O ( 0.000000, 0.000000, -0.025878) 32 O ( 0.000000, 0.000000, -0.025835) 33 O ( 0.000000, 0.000000, -0.005662) 34 O ( 0.000000, 0.000000, 0.002335) 35 O ( 0.000000, 0.000000, -0.000487) 36 O ( 0.000000, 0.000000, -0.001213) 37 O ( 0.000000, 0.000000, 0.023005) 38 O ( 0.000000, 0.000000, 0.061911) 39 O ( 0.000000, 0.000000, -0.000918) 40 O ( 0.000000, 0.000000, 0.000258) 41 O ( 0.000000, 0.000000, 0.048171) 42 O ( 0.000000, 0.000000, 0.042468) 43 O ( 0.000000, 0.000000, 0.047323) 44 O ( 0.000000, 0.000000, 0.161945) 45 O ( 0.000000, 0.000000, 0.164368) 46 O ( 0.000000, 0.000000, 0.162501) 47 Ru ( 0.000000, 0.000000, -0.346158) 48 Ru ( 0.000000, 0.000000, 0.660084) 49 Ru ( 0.000000, 0.000000, -0.099596) 50 Ru ( 0.000000, 0.000000, 0.107280) 51 Ru ( 0.000000, 0.000000, -0.241039) 52 Ru ( 0.000000, 0.000000, 0.039859) 53 Ru ( 0.000000, 0.000000, -0.007496) 54 Ru ( 0.000000, 0.000000, 0.812584) 55 Ru ( 0.000000, 0.000000, -0.247816) 56 Ru ( 0.000000, 0.000000, 0.660181) 57 Ru ( 0.000000, 0.000000, -0.104714) 58 Ru ( 0.000000, 0.000000, 0.003970) 59 Ru ( 0.000000, 0.000000, -0.090715) 60 Ru ( 0.000000, 0.000000, -0.029354) 61 Ru ( 0.000000, 0.000000, -0.287106) 62 Ru ( 0.000000, 0.000000, -0.379798) 63 Ru ( 0.000000, 0.000000, 0.657807) 64 Ru ( 0.000000, 0.000000, -0.093938) 65 Ru ( 0.000000, 0.000000, 0.064352) 66 Ru ( 0.000000, 0.000000, 0.073387) 67 Ru ( 0.000000, 0.000000, -0.133673) 68 O ( 0.000000, 0.000000, -0.012996) 69 Ni ( 0.000000, 0.000000, 1.110504) 70 Ni ( 0.000000, 0.000000, 1.172704) 71 O ( 0.000000, 0.000000, 0.044227) 72 Ni ( 0.000000, 0.000000, 1.005030) 73 O ( 0.000000, 0.000000, 0.007001) 74 H ( 0.000000, 0.000000, 0.000056) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +399.388944 Potential: -552.751918 External: +0.000000 XC: -394.587443 Entropy (-ST): -0.362038 Local: +24.514874 -------------------------- Free energy: -523.797581 Extrapolated: -523.616562 Dipole-layer corrected work functions: 5.629164, 5.589780 eV Spin contamination: 2.703331 electrons Fermi level: -5.60947 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -5.81653 0.32812 -5.56011 0.09049 0 341 -5.78846 0.32429 -5.50557 0.03708 0 342 -5.71207 0.29538 -5.45842 0.01550 0 343 -5.69236 0.27998 -5.45643 0.01492 1 340 -5.78286 0.32325 -5.52422 0.05127 1 341 -5.73844 0.30984 -5.47660 0.02184 1 342 -5.71872 0.29963 -5.44588 0.01218 1 343 -5.68340 0.27145 -5.37458 0.00301 No gap Forces in eV/Ang: 0 O -0.00036 0.00583 -0.32819 1 O 0.00052 -0.00320 0.36510 2 O -0.47515 -0.00893 -0.67619 3 O 0.47404 -0.01088 -0.67489 4 O -0.00033 0.00309 -0.00464 5 O -0.01076 0.02795 0.48163 6 O 0.00872 0.03027 -0.08213 7 O -0.00963 0.03303 -0.08973 8 O 0.00710 -0.00177 -0.01857 9 O 0.00192 0.00551 0.00917 10 O 0.00376 -0.00366 -0.00516 11 O 0.00042 -0.00447 -0.00297 12 O 0.00392 -0.01098 0.00795 13 O -0.01609 -0.01136 -0.01628 14 O -0.00156 0.00715 -0.31631 15 O -0.00046 0.02253 0.36277 16 O -0.48295 0.00508 -0.67245 17 O 0.48144 0.00523 -0.67139 18 O -0.00168 0.00857 -0.02279 19 O -0.00447 0.04938 0.24225 20 O -0.05898 0.00928 -0.07531 21 O 0.05804 0.00677 -0.08138 22 O 0.00267 0.02844 0.00669 23 O 0.00653 0.00719 -0.00742 24 O -0.00645 0.00302 0.01131 25 O 0.00869 0.00219 0.00895 26 O 0.00275 -0.00870 0.01867 27 O -0.01441 -0.00321 -0.00654 28 O 0.01905 0.00523 -0.01291 29 O -0.00572 -0.00292 -0.33585 30 O 0.00121 -0.01395 0.33032 31 O -0.45478 0.00737 -0.67524 32 O 0.45636 0.00677 -0.67462 33 O -0.00201 -0.00982 -0.01478 34 O -0.01056 -0.00324 0.61009 35 O 0.02086 -0.02117 -0.09341 36 O -0.02149 -0.02165 -0.09957 37 O 0.01001 0.02246 -0.02030 38 O -0.00438 -0.00764 0.00410 39 O -0.00223 0.00146 0.00449 40 O 0.00552 0.00419 0.00240 41 O -0.13053 0.01059 -0.14775 42 O -0.02555 0.00266 0.00862 43 O 0.02908 0.00039 0.00953 44 O -0.00071 -0.00633 1.64188 45 O 0.00060 0.00237 1.63888 46 O 0.00045 -0.00052 1.64198 47 Ru -0.00042 0.01182 1.63735 48 Ru 0.00112 0.00262 -2.53052 49 Ru -0.00128 0.00006 0.17635 50 Ru 0.00804 0.00870 -0.36254 51 Ru -0.00838 -0.01907 0.03675 52 Ru 0.00797 0.00090 -0.02053 53 Ru 0.00088 -0.04844 0.09214 54 Ru -0.00283 0.01461 0.02376 55 Ru 0.00052 0.00848 1.67911 56 Ru -0.00183 -0.00248 -2.50472 57 Ru 0.00101 -0.04894 0.38837 58 Ru 0.00828 0.06022 -0.24496 59 Ru -0.00781 0.00422 -0.02355 60 Ru 0.00138 0.00056 0.01562 61 Ru -0.06427 0.06092 -0.03012 62 Ru 0.00068 -0.02154 1.64171 63 Ru -0.00144 -0.00383 -2.52189 64 Ru -0.00520 0.06235 0.41706 65 Ru 0.01099 -0.06862 -0.30752 66 Ru -0.00484 -0.00271 0.01424 67 Ru 0.00222 -0.00041 -0.00061 68 O -0.00510 0.01175 -0.05422 69 Ni 0.01751 -0.00080 0.00889 70 Ni 0.01711 0.02001 0.00301 71 O 0.02035 -0.00632 -0.00859 72 Ni -0.01197 -0.03433 0.00140 73 O 0.12326 0.00872 0.20154 74 H 0.07115 0.01090 -0.07499 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu O NiO O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.195265 0.003560 20.144791 ( 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 0.014010 0.104838 23.333685 ( 0.0000, 0.0000, 0.0000) 9 O 3.191972 0.007916 22.723210 ( 0.0000, 0.0000, 0.0000) 10 O 1.244984 1.572655 21.393823 ( 0.0000, 0.0000, 0.0000) 11 O 5.142230 1.572090 21.396344 ( 0.0000, 0.0000, 0.0000) 12 O 0.011579 0.064571 25.921429 ( 0.0000, 0.0000, 0.0000) 13 O 4.406477 1.488368 24.770552 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196289 3.115690 20.163207 ( 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 0.004368 3.067950 23.380746 ( 0.0000, 0.0000, 0.0000) 23 O 3.192436 3.102365 22.597342 ( 0.0000, 0.0000, 0.0000) 24 O 1.230202 4.672701 21.414671 ( 0.0000, 0.0000, 0.0000) 25 O 5.157815 4.673458 21.419066 ( 0.0000, 0.0000, 0.0000) 26 O -0.004760 3.042276 25.759018 ( 0.0000, 0.0000, 0.0000) 27 O 4.447270 4.645270 24.720230 ( 0.0000, 0.0000, 0.0000) 28 O 1.932057 4.669789 24.744099 ( 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 3.195966 6.225821 20.164910 ( 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 -0.000835 6.168691 23.410032 ( 0.0000, 0.0000, 0.0000) 38 O 3.195772 6.239068 22.586169 ( 0.0000, 0.0000, 0.0000) 39 O 1.241365 7.788332 21.430124 ( 0.0000, 0.0000, 0.0000) 40 O 5.148022 7.789506 21.429796 ( 0.0000, 0.0000, 0.0000) 41 O -0.141419 6.158604 26.026007 ( 0.0000, 0.0000, 0.0000) 42 O 4.427799 7.786840 24.737001 ( 0.0000, 0.0000, 0.0000) 43 O 1.985432 7.776469 24.760617 ( 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 -0.002823 0.021813 21.427738 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192412 1.520497 21.458295 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209130 -0.058145 25.107582 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.010129 1.454288 24.741509 ( 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 -0.004721 3.119101 21.416911 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194434 4.669372 21.419308 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.005077 4.631975 24.674277 ( 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 -0.003746 6.235841 21.461261 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193757 7.826219 21.460236 ( 0.0000, 0.0000, 0.0000) 68 O 3.215597 -0.049582 26.785742 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.200349 6.208404 24.548042 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.200162 3.109715 24.562045 ( 0.0000, 0.0000, 1.1000) 71 O 2.008292 1.495858 24.781573 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.017617 7.815968 24.689424 ( 0.0000, 0.0000, 1.1000) 73 O 0.720568 6.049143 27.171729 ( 0.0000, 0.0000, 0.0000) 74 H 0.135464 6.426272 27.863934 ( 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 15:32:42 -3.71 +inf -523.930421 3 1 +6.5843 iter: 2 15:33:41 -2.91 -2.38 -526.300661 3 1 +3.4223 iter: 3 15:34:39 -3.11 -1.91 -523.618087 3 1 +6.0829 iter: 4 15:35:38 -3.91 -3.41 -523.618954 2 1 +6.0777 iter: 5 15:36:36 -4.26 -3.56 -523.618599 2 1 +6.0781 iter: 6 15:37:35 -5.04 -3.69 -523.619946 2 1 +5.9670 iter: 7 15:38:34 -5.09 -3.36 -523.617738 2 1 +6.0465 iter: 8 15:39:32 -5.66 -3.98 -523.617634 2 1 +6.0310 iter: 9 15:40:31 -5.78 -4.09 -523.617689 2 1 +6.0146 iter: 10 15:41:30 -5.94 -4.17 -523.617725 2 1 +5.9997 iter: 11 15:42:28 -6.49 -4.18 -523.618063 2 1 +6.0149 Converged after 11 iterations. Dipole moment: (-56.271536, -54.128167, 0.016053) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.004532) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012518) 1 O ( 0.000000, 0.000000, 0.028315) 2 O ( 0.000000, 0.000000, -0.021712) 3 O ( 0.000000, 0.000000, -0.021577) 4 O ( 0.000000, 0.000000, -0.021703) 5 O ( 0.000000, 0.000000, 0.006629) 6 O ( 0.000000, 0.000000, -0.000587) 7 O ( 0.000000, 0.000000, -0.001213) 8 O ( 0.000000, 0.000000, 0.039558) 9 O ( 0.000000, 0.000000, -0.010811) 10 O ( 0.000000, 0.000000, -0.001288) 11 O ( 0.000000, 0.000000, -0.001455) 12 O ( 0.000000, 0.000000, 0.256143) 13 O ( 0.000000, 0.000000, 0.048458) 14 O ( 0.000000, 0.000000, -0.004188) 15 O ( 0.000000, 0.000000, 0.027567) 16 O ( 0.000000, 0.000000, -0.023587) 17 O ( 0.000000, 0.000000, -0.023810) 18 O ( 0.000000, 0.000000, -0.005974) 19 O ( 0.000000, 0.000000, 0.011272) 20 O ( 0.000000, 0.000000, -0.001249) 21 O ( 0.000000, 0.000000, -0.001893) 22 O ( 0.000000, 0.000000, -0.023958) 23 O ( 0.000000, 0.000000, 0.075849) 24 O ( 0.000000, 0.000000, -0.002746) 25 O ( 0.000000, 0.000000, -0.000689) 26 O ( 0.000000, 0.000000, 0.062439) 27 O ( 0.000000, 0.000000, 0.082368) 28 O ( 0.000000, 0.000000, 0.059979) 29 O ( 0.000000, 0.000000, -0.019374) 30 O ( 0.000000, 0.000000, 0.026218) 31 O ( 0.000000, 0.000000, -0.027173) 32 O ( 0.000000, 0.000000, -0.027135) 33 O ( 0.000000, 0.000000, -0.005479) 34 O ( 0.000000, 0.000000, 0.002785) 35 O ( 0.000000, 0.000000, -0.000589) 36 O ( 0.000000, 0.000000, -0.001306) 37 O ( 0.000000, 0.000000, 0.022507) 38 O ( 0.000000, 0.000000, 0.062036) 39 O ( 0.000000, 0.000000, -0.000849) 40 O ( 0.000000, 0.000000, 0.000332) 41 O ( 0.000000, 0.000000, 0.048347) 42 O ( 0.000000, 0.000000, 0.042151) 43 O ( 0.000000, 0.000000, 0.047016) 44 O ( 0.000000, 0.000000, 0.162968) 45 O ( 0.000000, 0.000000, 0.164775) 46 O ( 0.000000, 0.000000, 0.163228) 47 Ru ( 0.000000, 0.000000, -0.366062) 48 Ru ( 0.000000, 0.000000, 0.663253) 49 Ru ( 0.000000, 0.000000, -0.102464) 50 Ru ( 0.000000, 0.000000, 0.110348) 51 Ru ( 0.000000, 0.000000, -0.243528) 52 Ru ( 0.000000, 0.000000, 0.043086) 53 Ru ( 0.000000, 0.000000, -0.005894) 54 Ru ( 0.000000, 0.000000, 0.819617) 55 Ru ( 0.000000, 0.000000, -0.259544) 56 Ru ( 0.000000, 0.000000, 0.663318) 57 Ru ( 0.000000, 0.000000, -0.106409) 58 Ru ( 0.000000, 0.000000, 0.005942) 59 Ru ( 0.000000, 0.000000, -0.094443) 60 Ru ( 0.000000, 0.000000, -0.029278) 61 Ru ( 0.000000, 0.000000, -0.289692) 62 Ru ( 0.000000, 0.000000, -0.396268) 63 Ru ( 0.000000, 0.000000, 0.663654) 64 Ru ( 0.000000, 0.000000, -0.096585) 65 Ru ( 0.000000, 0.000000, 0.068284) 66 Ru ( 0.000000, 0.000000, 0.072732) 67 Ru ( 0.000000, 0.000000, -0.129307) 68 O ( 0.000000, 0.000000, -0.012753) 69 Ni ( 0.000000, 0.000000, 1.104534) 70 Ni ( 0.000000, 0.000000, 1.171003) 71 O ( 0.000000, 0.000000, 0.044211) 72 Ni ( 0.000000, 0.000000, 1.009364) 73 O ( 0.000000, 0.000000, 0.007068) 74 H ( 0.000000, 0.000000, 0.000053) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +399.495991 Potential: -552.851742 External: +0.000000 XC: -394.608823 Entropy (-ST): -0.360684 Local: +24.526853 -------------------------- Free energy: -523.798404 Extrapolated: -523.618063 Dipole-layer corrected work functions: 5.633571, 5.584869 eV Spin contamination: 2.773898 electrons Fermi level: -5.60922 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -5.81552 0.32804 -5.55998 0.09065 0 341 -5.78527 0.32376 -5.50454 0.03657 0 342 -5.71290 0.29610 -5.45711 0.01518 0 343 -5.69180 0.27970 -5.45422 0.01437 1 340 -5.78459 0.32363 -5.52431 0.05156 1 341 -5.73862 0.31003 -5.47659 0.02194 1 342 -5.71804 0.29937 -5.44400 0.01181 1 343 -5.68422 0.27253 -5.37517 0.00306 No gap Forces in eV/Ang: 0 O -0.00067 0.00615 -0.32438 1 O 0.00053 -0.00303 0.37282 2 O -0.47919 -0.01029 -0.68529 3 O 0.47810 -0.01223 -0.68404 4 O 0.00085 0.00972 0.00575 5 O -0.01129 0.02454 0.47428 6 O 0.00836 0.02975 -0.08933 7 O -0.00921 0.03240 -0.09683 8 O 0.00285 0.02259 -0.01471 9 O 0.00287 -0.00342 -0.03242 10 O 0.00922 -0.00841 -0.00798 11 O -0.00654 -0.00729 -0.00620 12 O 0.00360 0.05056 0.05587 13 O -0.03977 0.01495 -0.01217 14 O -0.00178 0.00807 -0.31542 15 O -0.00036 0.02336 0.36510 16 O -0.48705 0.00622 -0.68196 17 O 0.48563 0.00641 -0.68099 18 O -0.00229 0.00816 -0.06081 19 O -0.00431 0.04811 0.25470 20 O -0.05931 0.00945 -0.08387 21 O 0.05843 0.00701 -0.09004 22 O 0.00447 0.06226 -0.03939 23 O 0.00631 0.02646 -0.03186 24 O -0.01022 0.00301 0.00390 25 O 0.01084 0.00095 -0.00076 26 O 0.00512 -0.06845 0.04222 27 O -0.00646 -0.01813 0.00388 28 O 0.04388 0.01621 -0.00489 29 O -0.00564 -0.00521 -0.33287 30 O 0.00130 -0.01488 0.33390 31 O -0.45781 0.00749 -0.68429 32 O 0.45933 0.00693 -0.68379 33 O -0.00235 -0.01201 -0.04884 34 O -0.01198 -0.00336 0.61576 35 O 0.02067 -0.02054 -0.09900 36 O -0.02128 -0.02107 -0.10527 37 O 0.01776 0.03030 0.01349 38 O -0.00387 -0.02656 -0.01664 39 O -0.00164 0.00377 0.00391 40 O 0.01002 0.00773 0.00315 41 O -0.13282 -0.02525 -0.16808 42 O -0.05914 0.00669 0.01966 43 O 0.08673 0.00306 0.02376 44 O -0.00067 -0.00680 1.63290 45 O 0.00058 0.00278 1.63146 46 O 0.00045 -0.00042 1.63432 47 Ru -0.00037 0.01469 1.62733 48 Ru 0.00107 0.00265 -2.53864 49 Ru -0.00146 0.00034 0.17082 50 Ru 0.00828 0.00549 -0.36359 51 Ru -0.00136 -0.00826 0.01616 52 Ru 0.00214 -0.00307 -0.01810 53 Ru 0.00176 -0.01832 0.01292 54 Ru 0.00823 0.00902 -0.00285 55 Ru 0.00056 0.00696 1.67350 56 Ru -0.00194 -0.00155 -2.51262 57 Ru 0.00059 -0.04832 0.38268 58 Ru 0.00866 0.06040 -0.24685 59 Ru -0.00142 0.01107 -0.01544 60 Ru -0.00179 0.00173 -0.00303 61 Ru -0.02852 0.02132 -0.03692 62 Ru 0.00075 -0.02274 1.63047 63 Ru -0.00139 -0.00470 -2.53093 64 Ru -0.00552 0.06125 0.41296 65 Ru 0.01117 -0.06651 -0.30689 66 Ru 0.00199 0.00155 0.00368 67 Ru -0.00101 0.00156 -0.01065 68 O -0.00230 0.00086 -0.04417 69 Ni 0.01210 -0.00282 -0.00083 70 Ni 0.01359 0.01316 -0.01263 71 O 0.03882 -0.00384 -0.00058 72 Ni -0.00777 -0.02522 -0.00020 73 O 0.10297 -0.00536 0.24288 74 H 0.06243 0.00963 -0.05625 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu O NiO O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.195412 0.004609 20.145341 ( 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 0.014371 0.105293 23.336953 ( 0.0000, 0.0000, 0.0000) 9 O 3.192550 0.008337 22.723347 ( 0.0000, 0.0000, 0.0000) 10 O 1.245168 1.571269 21.393179 ( 0.0000, 0.0000, 0.0000) 11 O 5.142338 1.571020 21.395648 ( 0.0000, 0.0000, 0.0000) 12 O 0.012708 0.065261 25.923806 ( 0.0000, 0.0000, 0.0000) 13 O 4.400559 1.489104 24.765780 ( 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 3.196197 3.116912 20.159891 ( 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 0.005708 3.074492 23.379176 ( 0.0000, 0.0000, 0.0000) 23 O 3.192637 3.103711 22.595454 ( 0.0000, 0.0000, 0.0000) 24 O 1.228850 4.672805 21.415140 ( 0.0000, 0.0000, 0.0000) 25 O 5.159196 4.673773 21.419827 ( 0.0000, 0.0000, 0.0000) 26 O -0.004265 3.038442 25.762680 ( 0.0000, 0.0000, 0.0000) 27 O 4.446671 4.641796 24.717290 ( 0.0000, 0.0000, 0.0000) 28 O 1.931729 4.668733 24.740367 ( 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 3.195897 6.223801 20.162632 ( 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 0.000607 6.175656 23.411516 ( 0.0000, 0.0000, 0.0000) 38 O 3.195514 6.237086 22.586714 ( 0.0000, 0.0000, 0.0000) 39 O 1.240658 7.787981 21.430390 ( 0.0000, 0.0000, 0.0000) 40 O 5.148998 7.789028 21.430424 ( 0.0000, 0.0000, 0.0000) 41 O -0.143213 6.155408 26.024913 ( 0.0000, 0.0000, 0.0000) 42 O 4.426273 7.789058 24.735997 ( 0.0000, 0.0000, 0.0000) 43 O 1.987303 7.777563 24.760645 ( 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 -0.003799 0.019757 21.433214 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193403 1.520842 21.456758 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209023 -0.063713 25.116642 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009486 1.456023 24.745391 ( 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 -0.005503 3.118586 21.414043 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194667 4.669445 21.421780 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.001912 4.637528 24.672760 ( 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 -0.004397 6.235029 21.463453 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194090 7.826097 21.461114 ( 0.0000, 0.0000, 0.0000) 68 O 3.215780 -0.049721 26.783934 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.201766 6.208841 24.549347 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.201844 3.111242 24.564018 ( 0.0000, 0.0000, 1.1000) 71 O 2.014184 1.496105 24.776742 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.016166 7.810784 24.686684 ( 0.0000, 0.0000, 1.1000) 73 O 0.724338 6.051647 27.174072 ( 0.0000, 0.0000, 0.0000) 74 H 0.138289 6.431759 27.862519 ( 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 15:45:00 -2.43 +inf -526.016577 3 1 +3.2069 iter: 2 15:45:59 -1.97 -1.94 -548.717644 4 1 +0.8857 iter: 3 15:46:57 -2.19 -1.42 -523.614266 3 1 +3.8859 iter: 4 15:47:56 -3.15 -2.55 -523.530834 2 1 +4.4841 iter: 5 15:48:54 -3.70 -2.75 -523.518466 3 1 +4.7364 iter: 6 15:49:53 -3.88 -2.86 -523.510540 2 1 +5.2820 iter: 7 15:50:52 -3.96 -2.88 -523.488325 2 1 +5.0128 iter: 8 15:51:50 -3.98 -3.07 -523.547261 2 1 +5.6187 iter: 9 15:52:49 -3.61 -3.05 -523.625067 3 1 +6.2639 iter: 10 15:53:48 -3.46 -2.98 -523.625803 3 1 +6.4978 iter: 11 15:54:47 -4.38 -3.07 -523.625642 3 1 +6.4348 iter: 12 15:55:45 -4.50 -3.10 -523.623722 3 1 +6.3720 iter: 13 15:56:44 -4.98 -3.14 -523.626022 2 1 +6.3725 iter: 14 15:57:43 -5.05 -3.10 -523.620441 2 1 +6.2580 iter: 15 15:58:41 -4.72 -3.22 -523.625411 3 1 +6.3681 iter: 16 15:59:40 -4.72 -3.07 -523.616407 3 1 +6.2542 iter: 17 16:00:39 -5.06 -3.35 -523.615801 2 1 +6.2460 iter: 18 16:01:38 -4.90 -3.40 -523.615157 2 1 +6.1365 iter: 19 16:02:36 -5.42 -3.35 -523.615197 2 1 +6.2302 iter: 20 16:03:35 -5.53 -3.47 -523.614073 2 1 +6.1794 iter: 21 16:04:34 -5.39 -3.56 -523.613694 2 1 +6.1614 iter: 22 16:05:32 -5.39 -3.58 -523.613559 2 1 +6.1542 iter: 23 16:06:31 -5.41 -3.66 -523.613761 2 1 +6.1654 iter: 24 16:07:30 -5.99 -3.79 -523.613543 2 1 +6.1302 iter: 25 16:08:28 -5.99 -3.78 -523.613737 2 1 +6.1399 iter: 26 16:09:27 -5.98 -3.89 -523.613791 2 1 +6.1337 iter: 27 16:10:25 -6.06 -3.95 -523.614055 2 1 +6.1343 iter: 28 16:11:24 -6.50 -3.94 -523.613702 2 1 +6.1035 iter: 29 16:12:22 -6.18 -3.85 -523.613939 2 1 +6.1234 iter: 30 16:13:21 -6.25 -4.07 -523.613947 2 1 +6.1181 Converged after 30 iterations. Dipole moment: (-55.982541, -53.823113, 0.020157) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.120938) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011692) 1 O ( 0.000000, 0.000000, 0.028240) 2 O ( 0.000000, 0.000000, -0.020786) 3 O ( 0.000000, 0.000000, -0.020662) 4 O ( 0.000000, 0.000000, -0.021994) 5 O ( 0.000000, 0.000000, 0.007180) 6 O ( 0.000000, 0.000000, -0.000437) 7 O ( 0.000000, 0.000000, -0.001065) 8 O ( 0.000000, 0.000000, 0.036485) 9 O ( 0.000000, 0.000000, -0.013443) 10 O ( 0.000000, 0.000000, -0.001188) 11 O ( 0.000000, 0.000000, -0.001349) 12 O ( 0.000000, 0.000000, 0.262036) 13 O ( 0.000000, 0.000000, 0.050012) 14 O ( 0.000000, 0.000000, -0.004655) 15 O ( 0.000000, 0.000000, 0.027578) 16 O ( 0.000000, 0.000000, -0.023207) 17 O ( 0.000000, 0.000000, -0.023376) 18 O ( 0.000000, 0.000000, -0.005852) 19 O ( 0.000000, 0.000000, 0.010910) 20 O ( 0.000000, 0.000000, -0.001074) 21 O ( 0.000000, 0.000000, -0.001734) 22 O ( 0.000000, 0.000000, -0.023799) 23 O ( 0.000000, 0.000000, 0.075188) 24 O ( 0.000000, 0.000000, -0.002322) 25 O ( 0.000000, 0.000000, -0.000361) 26 O ( 0.000000, 0.000000, 0.068569) 27 O ( 0.000000, 0.000000, 0.083001) 28 O ( 0.000000, 0.000000, 0.064404) 29 O ( 0.000000, 0.000000, -0.019351) 30 O ( 0.000000, 0.000000, 0.026173) 31 O ( 0.000000, 0.000000, -0.026313) 32 O ( 0.000000, 0.000000, -0.026254) 33 O ( 0.000000, 0.000000, -0.005465) 34 O ( 0.000000, 0.000000, 0.002687) 35 O ( 0.000000, 0.000000, -0.000405) 36 O ( 0.000000, 0.000000, -0.001114) 37 O ( 0.000000, 0.000000, 0.023662) 38 O ( 0.000000, 0.000000, 0.060724) 39 O ( 0.000000, 0.000000, -0.000728) 40 O ( 0.000000, 0.000000, 0.000435) 41 O ( 0.000000, 0.000000, 0.048540) 42 O ( 0.000000, 0.000000, 0.042496) 43 O ( 0.000000, 0.000000, 0.047326) 44 O ( 0.000000, 0.000000, 0.162751) 45 O ( 0.000000, 0.000000, 0.164715) 46 O ( 0.000000, 0.000000, 0.163450) 47 Ru ( 0.000000, 0.000000, -0.346072) 48 Ru ( 0.000000, 0.000000, 0.659082) 49 Ru ( 0.000000, 0.000000, -0.096442) 50 Ru ( 0.000000, 0.000000, 0.110579) 51 Ru ( 0.000000, 0.000000, -0.258567) 52 Ru ( 0.000000, 0.000000, 0.038517) 53 Ru ( 0.000000, 0.000000, 0.003374) 54 Ru ( 0.000000, 0.000000, 0.863213) 55 Ru ( 0.000000, 0.000000, -0.256506) 56 Ru ( 0.000000, 0.000000, 0.665659) 57 Ru ( 0.000000, 0.000000, -0.103455) 58 Ru ( 0.000000, 0.000000, -0.000116) 59 Ru ( 0.000000, 0.000000, -0.088812) 60 Ru ( 0.000000, 0.000000, -0.033190) 61 Ru ( 0.000000, 0.000000, -0.294053) 62 Ru ( 0.000000, 0.000000, -0.390204) 63 Ru ( 0.000000, 0.000000, 0.658282) 64 Ru ( 0.000000, 0.000000, -0.093458) 65 Ru ( 0.000000, 0.000000, 0.067293) 66 Ru ( 0.000000, 0.000000, 0.085576) 67 Ru ( 0.000000, 0.000000, -0.142051) 68 O ( 0.000000, 0.000000, -0.010681) 69 Ni ( 0.000000, 0.000000, 1.110314) 70 Ni ( 0.000000, 0.000000, 1.175560) 71 O ( 0.000000, 0.000000, 0.045831) 72 Ni ( 0.000000, 0.000000, 1.021334) 73 O ( 0.000000, 0.000000, 0.007479) 74 H ( 0.000000, 0.000000, 0.000050) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +400.345334 Potential: -553.567428 External: +0.000000 XC: -394.717878 Entropy (-ST): -0.359594 Local: +24.505822 -------------------------- Free energy: -523.793744 Extrapolated: -523.613947 Dipole-layer corrected work functions: 5.631671, 5.570515 eV Spin contamination: 2.754297 electrons Fermi level: -5.60109 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -5.80566 0.32785 -5.55075 0.08919 0 341 -5.77821 0.32396 -5.49172 0.03363 0 342 -5.70955 0.29915 -5.44788 0.01487 0 343 -5.68515 0.28101 -5.44542 0.01418 1 340 -5.77941 0.32417 -5.51438 0.05001 1 341 -5.73175 0.31057 -5.46330 0.01992 1 342 -5.71123 0.30016 -5.43322 0.01122 1 343 -5.67813 0.27453 -5.36389 0.00288 No gap Forces in eV/Ang: 0 O -0.00046 0.00135 -0.32324 1 O 0.00067 -0.00245 0.36522 2 O -0.48017 -0.00925 -0.68156 3 O 0.47933 -0.01103 -0.68030 4 O 0.00491 -0.01364 0.00719 5 O -0.01425 0.01609 0.50028 6 O 0.00884 0.02807 -0.08872 7 O -0.00951 0.03074 -0.09727 8 O -0.00588 -0.00361 -0.01398 9 O 0.00197 -0.01516 -0.07668 10 O -0.01044 0.00662 0.00357 11 O -0.00018 0.00570 0.00734 12 O -0.00904 0.01526 0.00011 13 O 0.08379 -0.03805 0.00927 14 O -0.00152 0.00517 -0.31061 15 O -0.00015 0.02174 0.35970 16 O -0.48628 0.00597 -0.67755 17 O 0.48497 0.00629 -0.67671 18 O 0.00695 -0.00009 0.05028 19 O -0.00714 0.04475 0.23478 20 O -0.05242 0.01060 -0.08947 21 O 0.05163 0.00809 -0.09633 22 O -0.03275 -0.01909 -0.02746 23 O 0.01467 0.00839 -0.01576 24 O 0.01253 0.00458 0.00379 25 O -0.02467 0.00245 0.00306 26 O -0.00963 0.01717 -0.01278 27 O -0.00708 0.06642 0.01362 28 O -0.02339 0.04880 0.00788 29 O -0.00561 -0.00159 -0.32969 30 O 0.00144 -0.01322 0.33003 31 O -0.46004 0.00644 -0.68020 32 O 0.46142 0.00596 -0.67968 33 O 0.00324 0.00060 0.03300 34 O -0.01551 -0.00544 0.62000 35 O 0.02053 -0.01948 -0.09622 36 O -0.02079 -0.01985 -0.10297 37 O -0.01230 0.01863 0.00778 38 O 0.00739 0.00616 -0.00111 39 O 0.01878 -0.00590 0.01610 40 O -0.03543 -0.00314 0.01177 41 O -0.09208 0.03455 -0.06154 42 O -0.02344 -0.07808 0.02537 43 O 0.02903 -0.05299 0.01655 44 O -0.00063 -0.00653 1.64596 45 O 0.00058 0.00334 1.64187 46 O 0.00057 -0.00129 1.64434 47 Ru -0.00043 0.01439 1.64306 48 Ru 0.00083 0.00109 -2.53324 49 Ru -0.00236 0.00178 0.18124 50 Ru 0.00860 -0.00429 -0.35496 51 Ru 0.03593 0.05523 -0.06516 52 Ru -0.02914 -0.00383 0.01002 53 Ru -0.01302 0.18545 -0.46971 54 Ru 0.04291 0.01184 -0.04343 55 Ru 0.00046 0.00628 1.68228 56 Ru -0.00212 -0.00282 -2.51216 57 Ru -0.00029 -0.04411 0.36065 58 Ru 0.00903 0.06692 -0.24595 59 Ru 0.03330 -0.00532 0.04050 60 Ru -0.01920 -0.00951 -0.09265 61 Ru 0.16820 -0.18883 0.02941 62 Ru 0.00062 -0.02197 1.64203 63 Ru -0.00126 -0.00207 -2.52597 64 Ru -0.00568 0.05362 0.40584 65 Ru 0.01157 -0.05815 -0.29380 66 Ru 0.03500 0.02584 -0.05772 67 Ru -0.01478 0.00339 -0.03468 68 O -0.00075 0.00309 0.43267 69 Ni -0.03363 -0.03766 -0.02234 70 Ni -0.04656 -0.05153 -0.05124 71 O -0.08061 -0.04066 0.03271 72 Ni 0.01498 0.08822 0.05857 73 O 0.08052 -0.03415 0.09396 74 H 0.04520 0.04092 -0.02940 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu O NiO O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.195331 0.003978 20.144692 ( 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 0.014530 0.105240 23.333943 ( 0.0000, 0.0000, 0.0000) 9 O 3.192299 0.008151 22.723268 ( 0.0000, 0.0000, 0.0000) 10 O 1.245064 1.572172 21.393481 ( 0.0000, 0.0000, 0.0000) 11 O 5.142313 1.571670 21.396081 ( 0.0000, 0.0000, 0.0000) 12 O 0.012002 0.065074 25.922725 ( 0.0000, 0.0000, 0.0000) 13 O 4.404825 1.488493 24.767427 ( 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 3.196305 3.116121 20.161914 ( 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 0.004664 3.070521 23.380404 ( 0.0000, 0.0000, 0.0000) 23 O 3.192871 3.103213 22.595760 ( 0.0000, 0.0000, 0.0000) 24 O 1.229566 4.672921 21.415041 ( 0.0000, 0.0000, 0.0000) 25 O 5.158512 4.673743 21.419625 ( 0.0000, 0.0000, 0.0000) 26 O -0.004653 3.040102 25.761399 ( 0.0000, 0.0000, 0.0000) 27 O 4.447315 4.643740 24.718290 ( 0.0000, 0.0000, 0.0000) 28 O 1.931972 4.669048 24.741636 ( 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 3.195973 6.224963 20.163976 ( 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 -0.000400 6.172390 23.410560 ( 0.0000, 0.0000, 0.0000) 38 O 3.195671 6.238177 22.586369 ( 0.0000, 0.0000, 0.0000) 39 O 1.241141 7.788248 21.430577 ( 0.0000, 0.0000, 0.0000) 40 O 5.148287 7.789470 21.430289 ( 0.0000, 0.0000, 0.0000) 41 O -0.142146 6.157734 26.023669 ( 0.0000, 0.0000, 0.0000) 42 O 4.426829 7.787775 24.736469 ( 0.0000, 0.0000, 0.0000) 43 O 1.986810 7.777248 24.760483 ( 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 -0.003085 0.020934 21.429702 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192752 1.520307 21.457449 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209212 -0.059757 25.109019 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.010257 1.454952 24.742788 ( 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 -0.004920 3.119047 21.415912 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194491 4.669507 21.419764 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.003027 4.632828 24.673509 ( 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 -0.003875 6.235863 21.462735 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193819 7.826283 21.460306 ( 0.0000, 0.0000, 0.0000) 68 O 3.215545 -0.048383 26.784964 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.200871 6.208413 24.547967 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.200937 3.110279 24.561946 ( 0.0000, 0.0000, 1.1000) 71 O 2.010341 1.496046 24.778591 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.017353 7.815335 24.688561 ( 0.0000, 0.0000, 1.1000) 73 O 0.723015 6.049272 27.172629 ( 0.0000, 0.0000, 0.0000) 74 H 0.138809 6.430678 27.861061 ( 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 16:15:52 -2.74 +inf -524.663455 3 1 +3.6299 iter: 2 16:16:51 -2.33 -2.11 -534.542823 3 1 +4.2021 iter: 3 16:17:50 -2.57 -1.57 -523.601665 3 1 +4.9343 iter: 4 16:18:48 -3.46 -2.78 -523.582775 2 1 +5.3449 iter: 5 16:19:47 -3.91 -2.98 -523.580457 2 1 +5.5434 iter: 6 16:20:46 -4.15 -3.19 -523.604217 2 1 +5.9611 iter: 7 16:21:45 -4.32 -3.13 -523.603446 2 1 +5.9442 iter: 8 16:22:43 -4.43 -3.43 -523.612866 2 1 +6.1182 iter: 9 16:23:42 -4.24 -3.44 -523.619088 2 1 +6.2690 iter: 10 16:24:41 -4.87 -3.48 -523.619181 2 1 +6.2469 iter: 11 16:25:39 -4.98 -3.53 -523.619047 2 1 +6.1943 iter: 12 16:26:38 -5.26 -3.63 -523.618673 2 1 +6.1483 iter: 13 16:27:36 -5.70 -3.68 -523.619654 2 1 +6.1936 iter: 14 16:28:35 -5.71 -3.56 -523.618269 2 1 +6.1258 iter: 15 16:29:34 -5.96 -3.75 -523.618403 2 1 +6.1331 iter: 16 16:30:32 -5.90 -3.84 -523.618538 2 1 +6.1118 iter: 17 16:31:31 -5.86 -3.92 -523.619004 2 1 +6.0803 iter: 18 16:32:30 -6.16 -3.96 -523.618886 2 1 +6.0571 iter: 19 16:33:29 -6.50 -3.92 -523.619002 2 1 +6.0653 iter: 20 16:34:27 -6.30 -4.04 -523.619036 2 1 +6.0530 Converged after 20 iterations. Dipole moment: (-56.212339, -54.175969, 0.011582) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.068180) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012208) 1 O ( 0.000000, 0.000000, 0.028303) 2 O ( 0.000000, 0.000000, -0.021500) 3 O ( 0.000000, 0.000000, -0.021366) 4 O ( 0.000000, 0.000000, -0.021845) 5 O ( 0.000000, 0.000000, 0.006818) 6 O ( 0.000000, 0.000000, -0.000517) 7 O ( 0.000000, 0.000000, -0.001147) 8 O ( 0.000000, 0.000000, 0.038541) 9 O ( 0.000000, 0.000000, -0.011446) 10 O ( 0.000000, 0.000000, -0.001077) 11 O ( 0.000000, 0.000000, -0.001256) 12 O ( 0.000000, 0.000000, 0.257825) 13 O ( 0.000000, 0.000000, 0.048988) 14 O ( 0.000000, 0.000000, -0.004311) 15 O ( 0.000000, 0.000000, 0.027684) 16 O ( 0.000000, 0.000000, -0.023493) 17 O ( 0.000000, 0.000000, -0.023695) 18 O ( 0.000000, 0.000000, -0.005907) 19 O ( 0.000000, 0.000000, 0.011162) 20 O ( 0.000000, 0.000000, -0.001190) 21 O ( 0.000000, 0.000000, -0.001844) 22 O ( 0.000000, 0.000000, -0.023848) 23 O ( 0.000000, 0.000000, 0.075555) 24 O ( 0.000000, 0.000000, -0.002514) 25 O ( 0.000000, 0.000000, -0.000477) 26 O ( 0.000000, 0.000000, 0.066015) 27 O ( 0.000000, 0.000000, 0.083555) 28 O ( 0.000000, 0.000000, 0.062371) 29 O ( 0.000000, 0.000000, -0.019246) 30 O ( 0.000000, 0.000000, 0.026244) 31 O ( 0.000000, 0.000000, -0.026792) 32 O ( 0.000000, 0.000000, -0.026738) 33 O ( 0.000000, 0.000000, -0.005484) 34 O ( 0.000000, 0.000000, 0.002699) 35 O ( 0.000000, 0.000000, -0.000513) 36 O ( 0.000000, 0.000000, -0.001241) 37 O ( 0.000000, 0.000000, 0.023449) 38 O ( 0.000000, 0.000000, 0.061943) 39 O ( 0.000000, 0.000000, -0.000864) 40 O ( 0.000000, 0.000000, 0.000289) 41 O ( 0.000000, 0.000000, 0.048136) 42 O ( 0.000000, 0.000000, 0.042722) 43 O ( 0.000000, 0.000000, 0.047585) 44 O ( 0.000000, 0.000000, 0.162640) 45 O ( 0.000000, 0.000000, 0.164812) 46 O ( 0.000000, 0.000000, 0.163012) 47 Ru ( 0.000000, 0.000000, -0.358389) 48 Ru ( 0.000000, 0.000000, 0.663888) 49 Ru ( 0.000000, 0.000000, -0.100916) 50 Ru ( 0.000000, 0.000000, 0.109874) 51 Ru ( 0.000000, 0.000000, -0.248692) 52 Ru ( 0.000000, 0.000000, 0.042149) 53 Ru ( 0.000000, 0.000000, -0.002445) 54 Ru ( 0.000000, 0.000000, 0.834850) 55 Ru ( 0.000000, 0.000000, -0.260884) 56 Ru ( 0.000000, 0.000000, 0.664694) 57 Ru ( 0.000000, 0.000000, -0.105477) 58 Ru ( 0.000000, 0.000000, 0.003453) 59 Ru ( 0.000000, 0.000000, -0.087411) 60 Ru ( 0.000000, 0.000000, -0.030514) 61 Ru ( 0.000000, 0.000000, -0.282969) 62 Ru ( 0.000000, 0.000000, -0.392844) 63 Ru ( 0.000000, 0.000000, 0.660171) 64 Ru ( 0.000000, 0.000000, -0.094811) 65 Ru ( 0.000000, 0.000000, 0.067660) 66 Ru ( 0.000000, 0.000000, 0.074998) 67 Ru ( 0.000000, 0.000000, -0.132103) 68 O ( 0.000000, 0.000000, -0.012140) 69 Ni ( 0.000000, 0.000000, 1.111420) 70 Ni ( 0.000000, 0.000000, 1.172394) 71 O ( 0.000000, 0.000000, 0.044763) 72 Ni ( 0.000000, 0.000000, 1.011956) 73 O ( 0.000000, 0.000000, 0.007075) 74 H ( 0.000000, 0.000000, 0.000049) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +399.839800 Potential: -553.149919 External: +0.000000 XC: -394.647333 Entropy (-ST): -0.360451 Local: +24.518642 -------------------------- Free energy: -523.799261 Extrapolated: -523.619036 Dipole-layer corrected work functions: 5.627989, 5.592852 eV Spin contamination: 2.750784 electrons Fermi level: -5.61042 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -5.81593 0.32795 -5.55912 0.08795 0 341 -5.78832 0.32410 -5.50315 0.03492 0 342 -5.71522 0.29684 -5.45827 0.01517 0 343 -5.69369 0.28032 -5.45689 0.01478 1 340 -5.78472 0.32343 -5.52387 0.05015 1 341 -5.73995 0.31009 -5.47465 0.02069 1 342 -5.71999 0.29982 -5.44488 0.01173 1 343 -5.68524 0.27235 -5.37448 0.00295 No gap Forces in eV/Ang: 0 O -0.00039 0.00406 -0.31497 1 O 0.00048 -0.00419 0.36413 2 O -0.47335 -0.00864 -0.67764 3 O 0.47237 -0.01055 -0.67642 4 O 0.00023 -0.01361 0.00079 5 O -0.01185 0.02419 0.50598 6 O 0.01093 0.02952 -0.08256 7 O -0.01199 0.03226 -0.09050 8 O 0.00386 0.00249 0.00428 9 O -0.00052 -0.00135 -0.00909 10 O -0.00156 0.00484 0.00156 11 O 0.00303 0.00120 0.00122 12 O -0.00289 -0.00610 -0.00795 13 O 0.04403 -0.03250 0.01573 14 O -0.00147 0.00523 -0.30574 15 O -0.00044 0.02230 0.36045 16 O -0.48102 0.00474 -0.67393 17 O 0.47961 0.00499 -0.67293 18 O 0.00087 0.00566 0.02369 19 O -0.00497 0.04970 0.23776 20 O -0.05351 0.00998 -0.07776 21 O 0.05240 0.00736 -0.08365 22 O -0.01215 -0.02968 -0.00263 23 O 0.00894 -0.01023 0.01513 24 O 0.01058 0.00029 0.00702 25 O -0.01346 -0.00202 0.00292 26 O -0.00655 0.03857 -0.02386 27 O -0.02069 0.04162 0.01717 28 O -0.01819 0.02549 0.00290 29 O -0.00542 -0.00073 -0.32232 30 O 0.00118 -0.01255 0.32857 31 O -0.45151 0.00727 -0.67602 32 O 0.45295 0.00675 -0.67539 33 O -0.00149 0.00396 0.01606 34 O -0.01150 -0.00493 0.62524 35 O 0.02351 -0.02105 -0.09412 36 O -0.02427 -0.02143 -0.10013 37 O -0.00060 -0.01285 -0.01943 38 O -0.00001 0.01394 0.00383 39 O 0.01150 -0.00404 0.01006 40 O -0.01522 -0.00036 0.00422 41 O -0.06906 0.02822 -0.05872 42 O -0.00793 -0.04296 0.01767 43 O -0.00009 -0.03260 0.00744 44 O -0.00070 -0.00679 1.64768 45 O 0.00061 0.00185 1.64435 46 O 0.00048 0.00045 1.64829 47 Ru -0.00038 0.01475 1.63963 48 Ru 0.00099 0.00009 -2.53116 49 Ru -0.00174 0.00242 0.17733 50 Ru 0.00834 0.00367 -0.35340 51 Ru 0.00258 0.00392 0.01371 52 Ru 0.00077 0.00230 -0.00846 53 Ru -0.00415 0.02724 -0.04286 54 Ru 0.00642 0.01943 0.02816 55 Ru 0.00059 0.00716 1.68118 56 Ru -0.00199 -0.00176 -2.50481 57 Ru 0.00028 -0.04645 0.38315 58 Ru 0.00870 0.06434 -0.23408 59 Ru 0.00179 -0.00117 -0.00424 60 Ru -0.00143 -0.00325 -0.00651 61 Ru -0.01616 0.02307 -0.01413 62 Ru 0.00059 -0.02330 1.64254 63 Ru -0.00133 -0.00210 -2.52189 64 Ru -0.00558 0.05703 0.41548 65 Ru 0.01141 -0.06399 -0.29430 66 Ru 0.00327 0.00594 -0.00496 67 Ru -0.00033 0.00125 0.00332 68 O -0.00579 0.00035 0.09689 69 Ni 0.00043 -0.01542 -0.00098 70 Ni -0.00374 -0.01363 -0.01334 71 O -0.04423 -0.02534 0.02967 72 Ni -0.00441 -0.00070 0.01509 73 O 0.08402 -0.02174 0.06288 74 H 0.02099 0.03733 -0.00829 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu O NiO O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.195317 0.003723 20.144601 ( 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 0.014585 0.105250 23.333759 ( 0.0000, 0.0000, 0.0000) 9 O 3.192238 0.008091 22.722980 ( 0.0000, 0.0000, 0.0000) 10 O 1.245038 1.572402 21.393523 ( 0.0000, 0.0000, 0.0000) 11 O 5.142346 1.571827 21.396133 ( 0.0000, 0.0000, 0.0000) 12 O 0.011807 0.065328 25.922419 ( 0.0000, 0.0000, 0.0000) 13 O 4.405744 1.488053 24.768021 ( 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 3.196313 3.116079 20.162120 ( 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 0.004389 3.069751 23.380238 ( 0.0000, 0.0000, 0.0000) 23 O 3.193013 3.103040 22.595932 ( 0.0000, 0.0000, 0.0000) 24 O 1.229792 4.672953 21.415152 ( 0.0000, 0.0000, 0.0000) 25 O 5.158226 4.673710 21.419605 ( 0.0000, 0.0000, 0.0000) 26 O -0.004723 3.040731 25.760726 ( 0.0000, 0.0000, 0.0000) 27 O 4.446971 4.644483 24.718792 ( 0.0000, 0.0000, 0.0000) 28 O 1.932028 4.669562 24.742092 ( 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 3.195942 6.225236 20.164023 ( 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 -0.000497 6.171701 23.410143 ( 0.0000, 0.0000, 0.0000) 38 O 3.195673 6.238468 22.586208 ( 0.0000, 0.0000, 0.0000) 39 O 1.241374 7.788219 21.430705 ( 0.0000, 0.0000, 0.0000) 40 O 5.148043 7.789522 21.430286 ( 0.0000, 0.0000, 0.0000) 41 O -0.142135 6.158168 26.023716 ( 0.0000, 0.0000, 0.0000) 42 O 4.426567 7.787125 24.736805 ( 0.0000, 0.0000, 0.0000) 43 O 1.987135 7.776771 24.760631 ( 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 -0.002975 0.021137 21.429313 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192675 1.520182 21.457434 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209206 -0.059069 25.107987 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.010494 1.454845 24.742631 ( 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 -0.004840 3.119150 21.416250 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194448 4.669535 21.419559 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.003438 4.632750 24.673100 ( 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 -0.003790 6.236061 21.462584 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193776 7.826320 21.460264 ( 0.0000, 0.0000, 0.0000) 68 O 3.215420 -0.048306 26.785547 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.200792 6.208123 24.547686 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.200872 3.110001 24.561299 ( 0.0000, 0.0000, 1.1000) 71 O 2.009451 1.495684 24.779470 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.017473 7.815786 24.689084 ( 0.0000, 0.0000, 1.1000) 73 O 0.722653 6.048843 27.172613 ( 0.0000, 0.0000, 0.0000) 74 H 0.138709 6.430817 27.860979 ( 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 16:36:58 -3.62 +inf -524.203158 3 1 +6.6059 iter: 2 16:37:57 -2.62 -2.23 -529.305708 3 1 +3.7417 iter: 3 16:38:55 -2.84 -1.74 -523.615527 3 1 +6.0343 iter: 4 16:39:54 -3.64 -3.22 -523.618575 3 1 +6.0129 iter: 5 16:40:53 -3.90 -3.48 -523.619842 2 1 +6.0523 iter: 6 16:41:52 -4.74 -3.63 -523.619556 2 1 +6.0141 iter: 7 16:42:50 -4.69 -3.59 -523.619891 2 1 +6.0855 iter: 8 16:43:49 -5.54 -3.63 -523.618699 2 1 +6.0543 iter: 9 16:44:47 -5.71 -3.96 -523.618878 2 1 +6.0603 iter: 10 16:45:46 -5.96 -4.03 -523.618934 2 1 +6.0571 iter: 11 16:46:45 -6.34 -4.18 -523.619195 2 1 +6.0576 Converged after 11 iterations. Dipole moment: (-56.225003, -54.223626, 0.012761) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.057348) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012338) 1 O ( 0.000000, 0.000000, 0.028174) 2 O ( 0.000000, 0.000000, -0.021227) 3 O ( 0.000000, 0.000000, -0.021092) 4 O ( 0.000000, 0.000000, -0.021454) 5 O ( 0.000000, 0.000000, 0.006693) 6 O ( 0.000000, 0.000000, -0.000611) 7 O ( 0.000000, 0.000000, -0.001227) 8 O ( 0.000000, 0.000000, 0.039538) 9 O ( 0.000000, 0.000000, -0.010608) 10 O ( 0.000000, 0.000000, -0.001057) 11 O ( 0.000000, 0.000000, -0.001260) 12 O ( 0.000000, 0.000000, 0.257430) 13 O ( 0.000000, 0.000000, 0.048684) 14 O ( 0.000000, 0.000000, -0.004073) 15 O ( 0.000000, 0.000000, 0.027544) 16 O ( 0.000000, 0.000000, -0.023158) 17 O ( 0.000000, 0.000000, -0.023364) 18 O ( 0.000000, 0.000000, -0.005847) 19 O ( 0.000000, 0.000000, 0.011195) 20 O ( 0.000000, 0.000000, -0.001243) 21 O ( 0.000000, 0.000000, -0.001882) 22 O ( 0.000000, 0.000000, -0.023793) 23 O ( 0.000000, 0.000000, 0.075779) 24 O ( 0.000000, 0.000000, -0.002617) 25 O ( 0.000000, 0.000000, -0.000645) 26 O ( 0.000000, 0.000000, 0.064987) 27 O ( 0.000000, 0.000000, 0.081692) 28 O ( 0.000000, 0.000000, 0.060844) 29 O ( 0.000000, 0.000000, -0.019242) 30 O ( 0.000000, 0.000000, 0.026122) 31 O ( 0.000000, 0.000000, -0.026809) 32 O ( 0.000000, 0.000000, -0.026765) 33 O ( 0.000000, 0.000000, -0.005402) 34 O ( 0.000000, 0.000000, 0.002805) 35 O ( 0.000000, 0.000000, -0.000578) 36 O ( 0.000000, 0.000000, -0.001297) 37 O ( 0.000000, 0.000000, 0.023596) 38 O ( 0.000000, 0.000000, 0.062160) 39 O ( 0.000000, 0.000000, -0.000733) 40 O ( 0.000000, 0.000000, 0.000393) 41 O ( 0.000000, 0.000000, 0.048733) 42 O ( 0.000000, 0.000000, 0.042400) 43 O ( 0.000000, 0.000000, 0.047170) 44 O ( 0.000000, 0.000000, 0.163040) 45 O ( 0.000000, 0.000000, 0.165123) 46 O ( 0.000000, 0.000000, 0.163314) 47 Ru ( 0.000000, 0.000000, -0.360751) 48 Ru ( 0.000000, 0.000000, 0.663666) 49 Ru ( 0.000000, 0.000000, -0.102287) 50 Ru ( 0.000000, 0.000000, 0.108814) 51 Ru ( 0.000000, 0.000000, -0.242753) 52 Ru ( 0.000000, 0.000000, 0.046258) 53 Ru ( 0.000000, 0.000000, -0.004144) 54 Ru ( 0.000000, 0.000000, 0.822825) 55 Ru ( 0.000000, 0.000000, -0.253488) 56 Ru ( 0.000000, 0.000000, 0.662991) 57 Ru ( 0.000000, 0.000000, -0.106323) 58 Ru ( 0.000000, 0.000000, 0.005408) 59 Ru ( 0.000000, 0.000000, -0.090804) 60 Ru ( 0.000000, 0.000000, -0.029657) 61 Ru ( 0.000000, 0.000000, -0.282812) 62 Ru ( 0.000000, 0.000000, -0.393556) 63 Ru ( 0.000000, 0.000000, 0.661980) 64 Ru ( 0.000000, 0.000000, -0.095861) 65 Ru ( 0.000000, 0.000000, 0.069353) 66 Ru ( 0.000000, 0.000000, 0.073126) 67 Ru ( 0.000000, 0.000000, -0.127903) 68 O ( 0.000000, 0.000000, -0.012430) 69 Ni ( 0.000000, 0.000000, 1.103691) 70 Ni ( 0.000000, 0.000000, 1.169019) 71 O ( 0.000000, 0.000000, 0.044419) 72 Ni ( 0.000000, 0.000000, 1.013411) 73 O ( 0.000000, 0.000000, 0.007272) 74 H ( 0.000000, 0.000000, 0.000052) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +399.742618 Potential: -553.089944 External: +0.000000 XC: -394.610391 Entropy (-ST): -0.360656 Local: +24.518851 -------------------------- Free energy: -523.799523 Extrapolated: -523.619195 Dipole-layer corrected work functions: 5.633358, 5.594642 eV Spin contamination: 2.736835 electrons Fermi level: -5.61400 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -5.81981 0.32798 -5.56341 0.08888 0 341 -5.79087 0.32391 -5.50772 0.03555 0 342 -5.71859 0.29670 -5.46124 0.01500 0 343 -5.69691 0.27999 -5.45923 0.01443 1 340 -5.78932 0.32362 -5.52794 0.05057 1 341 -5.74387 0.31023 -5.47969 0.02126 1 342 -5.72342 0.29974 -5.44834 0.01171 1 343 -5.68956 0.27308 -5.37892 0.00300 No gap Forces in eV/Ang: 0 O -0.00061 0.00537 -0.32672 1 O 0.00044 -0.00331 0.37158 2 O -0.47764 -0.00973 -0.68408 3 O 0.47665 -0.01161 -0.68284 4 O 0.00074 -0.01296 -0.00377 5 O -0.01217 0.02210 0.49592 6 O 0.00979 0.02957 -0.08899 7 O -0.01050 0.03225 -0.09714 8 O 0.00499 0.01544 0.00318 9 O 0.00009 -0.00550 -0.02090 10 O -0.00207 0.00426 -0.00378 11 O 0.00402 0.00144 -0.00239 12 O -0.00229 0.00252 0.00192 13 O 0.02951 -0.03505 0.00982 14 O -0.00177 0.00788 -0.31583 15 O -0.00048 0.02212 0.36662 16 O -0.48511 0.00574 -0.68048 17 O 0.48375 0.00596 -0.67954 18 O 0.00094 0.00524 0.00746 19 O -0.00452 0.04890 0.23567 20 O -0.05551 0.00938 -0.08555 21 O 0.05476 0.00689 -0.09214 22 O -0.00966 -0.01932 -0.03071 23 O 0.00930 -0.00780 0.00531 24 O 0.01319 0.00310 0.00303 25 O -0.01891 0.00017 -0.00264 26 O -0.00052 0.02506 -0.02259 27 O -0.02428 0.05752 0.02335 28 O -0.00315 0.05436 0.01713 29 O -0.00562 -0.00431 -0.33470 30 O 0.00122 -0.01338 0.33449 31 O -0.45554 0.00729 -0.68341 32 O 0.45703 0.00678 -0.68286 33 O -0.00127 0.00423 0.00119 34 O -0.01226 -0.00203 0.62133 35 O 0.02121 -0.02018 -0.09868 36 O -0.02171 -0.02070 -0.10528 37 O 0.00292 -0.03471 -0.01788 38 O 0.00144 0.01108 -0.00616 39 O 0.01354 -0.00526 0.00424 40 O -0.01516 -0.00230 -0.00019 41 O -0.06602 0.01050 -0.04459 42 O -0.01435 -0.04670 0.01622 43 O 0.01582 -0.04158 0.00631 44 O -0.00067 -0.00677 1.63307 45 O 0.00064 0.00129 1.63114 46 O 0.00052 0.00109 1.63465 47 Ru -0.00034 0.01550 1.62498 48 Ru 0.00096 -0.00067 -2.53446 49 Ru -0.00109 -0.00013 0.17086 50 Ru 0.00773 0.00460 -0.36131 51 Ru 0.00151 0.01157 0.00407 52 Ru 0.00154 0.01726 -0.01448 53 Ru 0.00233 0.01365 -0.00686 54 Ru 0.00246 0.00864 -0.00351 55 Ru 0.00059 0.00723 1.67184 56 Ru -0.00198 -0.00086 -2.50762 57 Ru 0.00098 -0.04695 0.37049 58 Ru 0.00803 0.06300 -0.24600 59 Ru -0.00124 -0.00704 -0.01065 60 Ru 0.00137 -0.00363 -0.02270 61 Ru 0.00038 0.00232 0.00480 62 Ru 0.00074 -0.02394 1.62741 63 Ru -0.00133 -0.00217 -2.52703 64 Ru -0.00497 0.05962 0.40542 65 Ru 0.01079 -0.06501 -0.30244 66 Ru 0.00170 -0.00127 -0.01050 67 Ru 0.00089 -0.01336 -0.01237 68 O -0.00513 -0.00293 0.03831 69 Ni 0.00300 -0.00886 0.01108 70 Ni -0.00284 0.00094 -0.00352 71 O -0.03342 -0.03348 0.02716 72 Ni -0.00381 -0.00705 0.01740 73 O 0.09000 -0.02534 0.05358 74 H 0.02141 0.04113 -0.00710 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu O NiO O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.195075 -0.001561 20.142581 ( 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 0.015462 0.105322 23.331492 ( 0.0000, 0.0000, 0.0000) 9 O 3.190926 0.006690 22.716492 ( 0.0000, 0.0000, 0.0000) 10 O 1.243887 1.576917 21.394160 ( 0.0000, 0.0000, 0.0000) 11 O 5.143570 1.574957 21.397022 ( 0.0000, 0.0000, 0.0000) 12 O 0.007912 0.069359 25.914951 ( 0.0000, 0.0000, 0.0000) 13 O 4.422434 1.478361 24.780275 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196527 3.115273 20.166268 ( 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 -0.000690 3.054896 23.374837 ( 0.0000, 0.0000, 0.0000) 23 O 3.195475 3.099096 22.599416 ( 0.0000, 0.0000, 0.0000) 24 O 1.234672 4.673833 21.417240 ( 0.0000, 0.0000, 0.0000) 25 O 5.151711 4.673394 21.418855 ( 0.0000, 0.0000, 0.0000) 26 O -0.005427 3.054293 25.745697 ( 0.0000, 0.0000, 0.0000) 27 O 4.439936 4.661925 24.729962 ( 0.0000, 0.0000, 0.0000) 28 O 1.933465 4.682989 24.753518 ( 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 3.195388 6.230626 20.164790 ( 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 -0.002241 6.155656 23.402478 ( 0.0000, 0.0000, 0.0000) 38 O 3.195842 6.244358 22.582558 ( 0.0000, 0.0000, 0.0000) 39 O 1.246387 7.787348 21.432186 ( 0.0000, 0.0000, 0.0000) 40 O 5.142802 7.789979 21.429375 ( 0.0000, 0.0000, 0.0000) 41 O -0.143297 6.165420 26.027474 ( 0.0000, 0.0000, 0.0000) 42 O 4.422413 7.772963 24.742927 ( 0.0000, 0.0000, 0.0000) 43 O 1.992669 7.765378 24.762886 ( 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 -0.001011 0.026221 21.421302 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191268 1.519360 21.456911 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209488 -0.047127 25.091133 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014448 1.451808 24.736323 ( 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 -0.003641 3.120225 21.422712 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193887 4.670015 21.414512 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.012147 4.631601 24.666823 ( 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 -0.002474 6.238816 21.457911 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193101 7.825694 21.458300 ( 0.0000, 0.0000, 0.0000) 68 O 3.213043 -0.048037 26.795503 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.199641 6.203105 24.543607 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.199580 3.105788 24.550134 ( 0.0000, 0.0000, 1.1000) 71 O 1.992848 1.487446 24.797566 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.019503 7.822543 24.699848 ( 0.0000, 0.0000, 1.1000) 73 O 0.715222 6.041669 27.172001 ( 0.0000, 0.0000, 0.0000) 74 H 0.133321 6.432185 27.862325 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:49:16 -1.80 +inf -524.623265 2 1 +3.8250 iter: 2 16:50:15 -2.15 -2.13 -533.014616 3 1 +4.7128 iter: 3 16:51:13 -2.54 -1.60 -523.624211 3 1 +5.0051 iter: 4 16:52:12 -3.25 -2.65 -523.575026 2 1 +5.2608 iter: 5 16:53:10 -3.45 -2.82 -523.564918 3 1 +5.5291 iter: 6 16:54:09 -3.69 -2.98 -523.574107 2 1 +5.5908 iter: 7 16:55:08 -4.16 -2.99 -523.587206 3 1 +5.8199 iter: 8 16:56:07 -4.66 -2.91 -523.571422 2 1 +5.7251 iter: 9 16:57:05 -4.82 -3.12 -523.571200 2 1 +5.7408 iter: 10 16:58:04 -4.60 -3.17 -523.572417 2 1 +5.7669 iter: 11 16:59:03 -4.73 -3.26 -523.577243 2 1 +5.8411 iter: 12 17:00:01 -4.85 -3.13 -523.572116 2 1 +5.7200 iter: 13 17:01:00 -4.50 -3.23 -523.569712 2 1 +5.7705 iter: 14 17:01:59 -4.81 -3.57 -523.569234 2 1 +5.7618 iter: 15 17:02:58 -4.88 -3.62 -523.570368 2 1 +5.7874 iter: 16 17:03:56 -5.33 -3.55 -523.569067 2 1 +5.7517 iter: 17 17:04:55 -5.70 -3.67 -523.569281 2 1 +5.7565 iter: 18 17:05:53 -5.75 -3.74 -523.569378 2 1 +5.7531 iter: 19 17:06:52 -5.89 -3.76 -523.570143 2 1 +5.7596 iter: 20 17:07:51 -6.37 -3.77 -523.570005 2 1 +5.7503 iter: 21 17:08:49 -6.50 -3.79 -523.570215 2 1 +5.7457 iter: 22 17:09:48 -5.87 -3.79 -523.570881 2 1 +5.7220 iter: 23 17:10:46 -6.04 -3.80 -523.571045 2 1 +5.7113 iter: 24 17:11:45 -6.13 -3.79 -523.571254 2 1 +5.6877 iter: 25 17:12:43 -6.84 -3.71 -523.571147 2 1 +5.7001 iter: 26 17:13:42 -5.66 -3.72 -523.570777 2 1 +5.6991 iter: 27 17:14:40 -6.44 -3.99 -523.570831 2 1 +5.7060 iter: 28 17:15:39 -6.47 -4.03 -523.570619 2 1 +5.6936 Converged after 28 iterations. Dipole moment: (-56.390581, -54.960671, -0.004141) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.704935) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.013682) 1 O ( 0.000000, 0.000000, 0.028249) 2 O ( 0.000000, 0.000000, -0.022811) 3 O ( 0.000000, 0.000000, -0.022644) 4 O ( 0.000000, 0.000000, -0.020950) 5 O ( 0.000000, 0.000000, 0.005299) 6 O ( 0.000000, 0.000000, -0.000760) 7 O ( 0.000000, 0.000000, -0.001411) 8 O ( 0.000000, 0.000000, 0.045535) 9 O ( 0.000000, 0.000000, -0.006957) 10 O ( 0.000000, 0.000000, -0.001257) 11 O ( 0.000000, 0.000000, -0.001372) 12 O ( 0.000000, 0.000000, 0.245466) 13 O ( 0.000000, 0.000000, 0.045052) 14 O ( 0.000000, 0.000000, -0.003762) 15 O ( 0.000000, 0.000000, 0.027596) 16 O ( 0.000000, 0.000000, -0.024045) 17 O ( 0.000000, 0.000000, -0.024343) 18 O ( 0.000000, 0.000000, -0.006395) 19 O ( 0.000000, 0.000000, 0.011317) 20 O ( 0.000000, 0.000000, -0.001493) 21 O ( 0.000000, 0.000000, -0.002102) 22 O ( 0.000000, 0.000000, -0.024273) 23 O ( 0.000000, 0.000000, 0.075448) 24 O ( 0.000000, 0.000000, -0.002939) 25 O ( 0.000000, 0.000000, -0.000808) 26 O ( 0.000000, 0.000000, 0.045017) 27 O ( 0.000000, 0.000000, 0.075743) 28 O ( 0.000000, 0.000000, 0.047214) 29 O ( 0.000000, 0.000000, -0.019331) 30 O ( 0.000000, 0.000000, 0.026315) 31 O ( 0.000000, 0.000000, -0.028096) 32 O ( 0.000000, 0.000000, -0.028094) 33 O ( 0.000000, 0.000000, -0.005884) 34 O ( 0.000000, 0.000000, 0.002787) 35 O ( 0.000000, 0.000000, -0.000685) 36 O ( 0.000000, 0.000000, -0.001432) 37 O ( 0.000000, 0.000000, 0.020891) 38 O ( 0.000000, 0.000000, 0.062086) 39 O ( 0.000000, 0.000000, -0.000574) 40 O ( 0.000000, 0.000000, 0.000681) 41 O ( 0.000000, 0.000000, 0.047298) 42 O ( 0.000000, 0.000000, 0.038869) 43 O ( 0.000000, 0.000000, 0.042544) 44 O ( 0.000000, 0.000000, 0.162017) 45 O ( 0.000000, 0.000000, 0.164331) 46 O ( 0.000000, 0.000000, 0.163141) 47 Ru ( 0.000000, 0.000000, -0.384236) 48 Ru ( 0.000000, 0.000000, 0.663786) 49 Ru ( 0.000000, 0.000000, -0.102523) 50 Ru ( 0.000000, 0.000000, 0.104165) 51 Ru ( 0.000000, 0.000000, -0.203853) 52 Ru ( 0.000000, 0.000000, 0.041870) 53 Ru ( 0.000000, 0.000000, -0.029267) 54 Ru ( 0.000000, 0.000000, 0.707171) 55 Ru ( 0.000000, 0.000000, -0.263079) 56 Ru ( 0.000000, 0.000000, 0.662153) 57 Ru ( 0.000000, 0.000000, -0.110359) 58 Ru ( 0.000000, 0.000000, 0.011663) 59 Ru ( 0.000000, 0.000000, -0.098579) 60 Ru ( 0.000000, 0.000000, -0.019118) 61 Ru ( 0.000000, 0.000000, -0.316241) 62 Ru ( 0.000000, 0.000000, -0.400563) 63 Ru ( 0.000000, 0.000000, 0.665991) 64 Ru ( 0.000000, 0.000000, -0.098905) 65 Ru ( 0.000000, 0.000000, 0.065291) 66 Ru ( 0.000000, 0.000000, 0.056902) 67 Ru ( 0.000000, 0.000000, -0.115147) 68 O ( 0.000000, 0.000000, -0.018153) 69 Ni ( 0.000000, 0.000000, 1.046790) 70 Ni ( 0.000000, 0.000000, 1.183043) 71 O ( 0.000000, 0.000000, 0.039816) 72 Ni ( 0.000000, 0.000000, 1.015768) 73 O ( 0.000000, 0.000000, 0.005844) 74 H ( 0.000000, 0.000000, 0.000068) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +398.476879 Potential: -551.935909 External: +0.000000 XC: -394.474050 Entropy (-ST): -0.365039 Local: +24.544980 -------------------------- Free energy: -523.753139 Extrapolated: -523.570619 Dipole-layer corrected work functions: 5.628606, 5.641169 eV Spin contamination: 2.803103 electrons Fermi level: -5.63489 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -5.84631 0.32854 -5.59230 0.09969 0 341 -5.81180 0.32392 -5.54350 0.04617 0 342 -5.72772 0.28830 -5.48604 0.01616 0 343 -5.71023 0.27287 -5.48401 0.01555 1 340 -5.80440 0.32247 -5.56143 0.06236 1 341 -5.75783 0.30707 -5.51826 0.02949 1 342 -5.73951 0.29672 -5.47680 0.01354 1 343 -5.70317 0.26556 -5.41309 0.00390 No gap Forces in eV/Ang: 0 O -0.00013 0.01055 -0.31700 1 O 0.00040 0.00098 0.36627 2 O -0.46800 -0.00918 -0.67839 3 O 0.46629 -0.01145 -0.67717 4 O -0.00991 0.07479 -0.00516 5 O -0.00438 0.02852 0.46686 6 O 0.01217 0.03041 -0.07864 7 O -0.01262 0.03302 -0.08501 8 O 0.02092 -0.02737 -0.05077 9 O 0.00461 0.03116 0.15597 10 O 0.04975 -0.05776 -0.02728 11 O -0.02380 -0.05118 -0.03243 12 O 0.03728 -0.08420 0.15682 13 O -0.31608 0.18857 -0.10768 14 O -0.00166 0.01226 -0.31133 15 O -0.00087 0.02105 0.36852 16 O -0.47827 0.00469 -0.67516 17 O 0.47664 0.00453 -0.67395 18 O -0.01296 0.00732 -0.12261 19 O 0.00195 0.06243 0.26781 20 O -0.06112 0.00908 -0.07026 21 O 0.05992 0.00614 -0.07552 22 O 0.05671 0.16445 0.16217 23 O -0.03618 0.02731 -0.04756 24 O -0.09292 -0.00488 -0.00115 25 O 0.15403 0.01720 0.00286 26 O 0.01133 -0.12432 0.05024 27 O 0.04002 -0.20531 -0.06475 28 O 0.09639 -0.17445 -0.06608 29 O -0.00626 -0.00543 -0.32563 30 O 0.00138 -0.01475 0.33364 31 O -0.44619 0.00865 -0.67796 32 O 0.44807 0.00777 -0.67735 33 O -0.00125 -0.05978 -0.03604 34 O -0.00471 0.00408 0.60467 35 O 0.02772 -0.02147 -0.09990 36 O -0.02905 -0.02154 -0.10600 37 O 0.02954 0.09993 0.02752 38 O -0.00926 -0.08937 0.01331 39 O -0.13556 0.06719 -0.03224 40 O 0.17382 0.04136 -0.00359 41 O -0.11314 -0.11523 -0.19845 42 O 0.10104 0.21983 -0.04226 43 O -0.12290 0.17670 -0.03730 44 O -0.00067 -0.00588 1.63662 45 O 0.00065 0.00250 1.63500 46 O 0.00015 -0.00051 1.63754 47 Ru -0.00035 0.01398 1.62746 48 Ru 0.00149 0.00055 -2.53160 49 Ru 0.00028 -0.01426 0.15770 50 Ru 0.00680 0.03028 -0.36282 51 Ru -0.05678 -0.15195 0.13743 52 Ru 0.05570 0.06343 -0.06417 53 Ru 0.04611 -0.56301 1.09941 54 Ru -0.11972 0.10691 0.03117 55 Ru 0.00057 0.01021 1.68008 56 Ru -0.00161 -0.00183 -2.50358 57 Ru 0.00230 -0.04877 0.39754 58 Ru 0.00773 0.04154 -0.24137 59 Ru -0.06438 0.07941 -0.19035 60 Ru 0.02178 -0.00531 0.09984 61 Ru -0.27989 0.23230 0.03143 62 Ru 0.00081 -0.02468 1.63840 63 Ru -0.00183 -0.00315 -2.52368 64 Ru -0.00509 0.07167 0.39819 65 Ru 0.00994 -0.07858 -0.31458 66 Ru -0.06680 -0.07136 0.04567 67 Ru 0.02671 -0.01657 0.00209 68 O 0.01168 0.02002 -1.01582 69 Ni 0.03650 0.14711 0.07637 70 Ni 0.05013 0.15397 0.13856 71 O 0.34541 0.18735 -0.12829 72 Ni -0.01348 -0.24411 -0.11676 73 O 0.02868 0.03949 0.27618 74 H 0.12777 -0.03208 -0.09585 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu O NiO O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.195302 0.003070 20.144229 ( 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 0.014865 0.104968 23.334018 ( 0.0000, 0.0000, 0.0000) 9 O 3.192148 0.008035 22.722449 ( 0.0000, 0.0000, 0.0000) 10 O 1.244734 1.572862 21.393599 ( 0.0000, 0.0000, 0.0000) 11 O 5.142680 1.572147 21.396240 ( 0.0000, 0.0000, 0.0000) 12 O 0.011449 0.065141 25.921084 ( 0.0000, 0.0000, 0.0000) 13 O 4.407202 1.486789 24.768318 ( 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 3.196376 3.116069 20.162968 ( 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 0.003929 3.068332 23.379937 ( 0.0000, 0.0000, 0.0000) 23 O 3.193336 3.102418 22.595938 ( 0.0000, 0.0000, 0.0000) 24 O 1.230272 4.673168 21.415614 ( 0.0000, 0.0000, 0.0000) 25 O 5.157532 4.673865 21.419782 ( 0.0000, 0.0000, 0.0000) 26 O -0.004705 3.042644 25.758628 ( 0.0000, 0.0000, 0.0000) 27 O 4.445991 4.646620 24.719351 ( 0.0000, 0.0000, 0.0000) 28 O 1.931830 4.671149 24.742760 ( 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 3.195903 6.225649 20.164377 ( 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 -0.000696 6.170950 23.409655 ( 0.0000, 0.0000, 0.0000) 38 O 3.195696 6.239187 22.585909 ( 0.0000, 0.0000, 0.0000) 39 O 1.241893 7.788032 21.430929 ( 0.0000, 0.0000, 0.0000) 40 O 5.147414 7.789398 21.430257 ( 0.0000, 0.0000, 0.0000) 41 O -0.142739 6.159007 26.023926 ( 0.0000, 0.0000, 0.0000) 42 O 4.426576 7.785273 24.736963 ( 0.0000, 0.0000, 0.0000) 43 O 1.987146 7.775123 24.760330 ( 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 -0.002886 0.021576 21.429227 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192667 1.520103 21.457183 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209317 -0.058491 25.107494 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.010815 1.454751 24.742100 ( 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 -0.004838 3.119090 21.416943 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194462 4.669692 21.419234 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.003652 4.633280 24.672288 ( 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 -0.003807 6.236227 21.462361 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193763 7.826233 21.460171 ( 0.0000, 0.0000, 0.0000) 68 O 3.215120 -0.047919 26.786376 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.200829 6.207584 24.547133 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.200892 3.109751 24.560082 ( 0.0000, 0.0000, 1.1000) 71 O 2.008149 1.494843 24.780528 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.017570 7.816099 24.690035 ( 0.0000, 0.0000, 1.1000) 73 O 0.721807 6.048124 27.172709 ( 0.0000, 0.0000, 0.0000) 74 H 0.137813 6.433010 27.861717 ( 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 17:18:10 -1.83 +inf -526.667078 3 1 +5.8564 iter: 2 17:19:08 -1.73 -1.87 -559.608453 4 1 +5.9405 iter: 3 17:20:07 -2.01 -1.37 -523.862932 4 1 +5.4580 iter: 4 17:21:05 -2.75 -2.34 -523.657224 3 1 +5.7112 iter: 5 17:22:04 -3.12 -2.72 -523.639072 3 1 +5.9846 iter: 6 17:23:02 -3.79 -2.86 -523.681275 2 1 +5.6018 iter: 7 17:24:01 -3.82 -2.68 -523.633392 3 1 +6.0837 iter: 8 17:25:00 -4.20 -2.92 -523.623997 3 1 +6.0665 iter: 9 17:25:58 -4.18 -3.06 -523.624275 2 1 +6.1195 iter: 10 17:26:57 -4.34 -3.13 -523.624747 2 1 +6.0255 iter: 11 17:27:56 -5.04 -3.10 -523.624118 2 1 +6.1392 iter: 12 17:28:54 -5.11 -3.16 -523.621519 2 1 +6.0760 iter: 13 17:29:53 -4.88 -3.25 -523.620903 2 1 +6.0433 iter: 14 17:30:52 -4.56 -3.28 -523.619950 2 1 +6.0034 iter: 15 17:31:50 -4.66 -3.34 -523.622620 3 1 +6.1304 iter: 16 17:32:49 -4.93 -3.30 -523.618321 2 1 +6.0230 iter: 17 17:33:47 -5.34 -3.58 -523.618071 2 1 +6.0337 iter: 18 17:34:46 -5.51 -3.74 -523.618008 2 1 +6.0395 iter: 19 17:35:45 -5.63 -3.82 -523.618749 2 1 +6.0518 iter: 20 17:36:43 -6.05 -3.79 -523.617750 2 1 +6.0156 iter: 21 17:37:42 -6.03 -3.71 -523.617848 2 1 +6.0371 iter: 22 17:38:41 -6.09 -3.93 -523.618191 2 1 +6.0429 iter: 23 17:39:39 -6.42 -3.92 -523.617865 2 1 +6.0375 iter: 24 17:40:38 -6.24 -4.04 -523.618066 2 1 +6.0499 Converged after 24 iterations. Dipole moment: (-56.190217, -54.242207, 0.013259) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.024953) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012401) 1 O ( 0.000000, 0.000000, 0.028734) 2 O ( 0.000000, 0.000000, -0.020372) 3 O ( 0.000000, 0.000000, -0.020221) 4 O ( 0.000000, 0.000000, -0.021814) 5 O ( 0.000000, 0.000000, 0.006666) 6 O ( 0.000000, 0.000000, -0.000518) 7 O ( 0.000000, 0.000000, -0.001152) 8 O ( 0.000000, 0.000000, 0.038600) 9 O ( 0.000000, 0.000000, -0.010318) 10 O ( 0.000000, 0.000000, -0.001122) 11 O ( 0.000000, 0.000000, -0.001315) 12 O ( 0.000000, 0.000000, 0.252888) 13 O ( 0.000000, 0.000000, 0.048332) 14 O ( 0.000000, 0.000000, -0.004125) 15 O ( 0.000000, 0.000000, 0.027976) 16 O ( 0.000000, 0.000000, -0.021934) 17 O ( 0.000000, 0.000000, -0.022150) 18 O ( 0.000000, 0.000000, -0.006152) 19 O ( 0.000000, 0.000000, 0.011000) 20 O ( 0.000000, 0.000000, -0.001154) 21 O ( 0.000000, 0.000000, -0.001797) 22 O ( 0.000000, 0.000000, -0.023740) 23 O ( 0.000000, 0.000000, 0.075149) 24 O ( 0.000000, 0.000000, -0.002740) 25 O ( 0.000000, 0.000000, -0.000681) 26 O ( 0.000000, 0.000000, 0.060359) 27 O ( 0.000000, 0.000000, 0.082229) 28 O ( 0.000000, 0.000000, 0.060409) 29 O ( 0.000000, 0.000000, -0.018896) 30 O ( 0.000000, 0.000000, 0.026587) 31 O ( 0.000000, 0.000000, -0.025410) 32 O ( 0.000000, 0.000000, -0.025352) 33 O ( 0.000000, 0.000000, -0.005727) 34 O ( 0.000000, 0.000000, 0.002495) 35 O ( 0.000000, 0.000000, -0.000465) 36 O ( 0.000000, 0.000000, -0.001210) 37 O ( 0.000000, 0.000000, 0.022398) 38 O ( 0.000000, 0.000000, 0.061885) 39 O ( 0.000000, 0.000000, -0.001121) 40 O ( 0.000000, 0.000000, -0.000012) 41 O ( 0.000000, 0.000000, 0.046901) 42 O ( 0.000000, 0.000000, 0.041452) 43 O ( 0.000000, 0.000000, 0.046069) 44 O ( 0.000000, 0.000000, 0.161644) 45 O ( 0.000000, 0.000000, 0.163495) 46 O ( 0.000000, 0.000000, 0.161945) 47 Ru ( 0.000000, 0.000000, -0.343464) 48 Ru ( 0.000000, 0.000000, 0.658175) 49 Ru ( 0.000000, 0.000000, -0.100241) 50 Ru ( 0.000000, 0.000000, 0.105475) 51 Ru ( 0.000000, 0.000000, -0.240424) 52 Ru ( 0.000000, 0.000000, 0.040332) 53 Ru ( 0.000000, 0.000000, -0.006620) 54 Ru ( 0.000000, 0.000000, 0.801967) 55 Ru ( 0.000000, 0.000000, -0.245803) 56 Ru ( 0.000000, 0.000000, 0.655845) 57 Ru ( 0.000000, 0.000000, -0.104210) 58 Ru ( 0.000000, 0.000000, 0.006222) 59 Ru ( 0.000000, 0.000000, -0.088663) 60 Ru ( 0.000000, 0.000000, -0.032894) 61 Ru ( 0.000000, 0.000000, -0.281049) 62 Ru ( 0.000000, 0.000000, -0.365587) 63 Ru ( 0.000000, 0.000000, 0.656509) 64 Ru ( 0.000000, 0.000000, -0.095219) 65 Ru ( 0.000000, 0.000000, 0.065123) 66 Ru ( 0.000000, 0.000000, 0.065555) 67 Ru ( 0.000000, 0.000000, -0.126704) 68 O ( 0.000000, 0.000000, -0.012343) 69 Ni ( 0.000000, 0.000000, 1.095961) 70 Ni ( 0.000000, 0.000000, 1.171752) 71 O ( 0.000000, 0.000000, 0.043916) 72 Ni ( 0.000000, 0.000000, 1.004936) 73 O ( 0.000000, 0.000000, 0.006583) 74 H ( 0.000000, 0.000000, 0.000060) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +399.241950 Potential: -552.665437 External: +0.000000 XC: -394.535718 Entropy (-ST): -0.362480 Local: +24.522380 -------------------------- Free energy: -523.799306 Extrapolated: -523.618066 Dipole-layer corrected work functions: 5.631090, 5.590863 eV Spin contamination: 2.663900 electrons Fermi level: -5.61098 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -5.81815 0.32813 -5.56215 0.09120 0 341 -5.78934 0.32418 -5.50728 0.03722 0 342 -5.71409 0.29573 -5.45901 0.01523 0 343 -5.69305 0.27924 -5.45598 0.01437 1 340 -5.78543 0.32346 -5.52580 0.05133 1 341 -5.74036 0.31002 -5.47870 0.02209 1 342 -5.72026 0.29965 -5.44638 0.01195 1 343 -5.68626 0.27281 -5.37786 0.00312 No gap Forces in eV/Ang: 0 O -0.00057 0.00442 -0.32050 1 O 0.00043 -0.00252 0.36390 2 O -0.47957 -0.00974 -0.68220 3 O 0.47857 -0.01166 -0.68089 4 O 0.00100 -0.00853 -0.00103 5 O -0.01234 0.02481 0.50699 6 O 0.01013 0.03020 -0.08627 7 O -0.01076 0.03307 -0.09466 8 O 0.00282 0.01909 0.01316 9 O 0.00115 -0.00633 -0.00177 10 O -0.00106 -0.00501 -0.00522 11 O 0.00423 -0.00530 -0.00044 12 O 0.00428 -0.00641 -0.00463 13 O 0.01023 -0.05147 0.01742 14 O -0.00177 0.00621 -0.30541 15 O -0.00045 0.02186 0.36143 16 O -0.48819 0.00523 -0.67877 17 O 0.48674 0.00543 -0.67784 18 O 0.00056 0.00968 -0.00535 19 O -0.00440 0.05047 0.23049 20 O -0.05555 0.00890 -0.08175 21 O 0.05487 0.00638 -0.08872 22 O -0.00437 0.00701 -0.01789 23 O 0.00820 -0.00248 0.01221 24 O 0.00692 0.00206 0.00371 25 O -0.01073 -0.00285 0.00137 26 O -0.00119 0.03129 -0.00117 27 O -0.03035 0.05905 0.01411 28 O 0.00539 0.06878 0.00688 29 O -0.00562 -0.00157 -0.32992 30 O 0.00135 -0.01359 0.32896 31 O -0.46152 0.00792 -0.68112 32 O 0.46305 0.00737 -0.68058 33 O -0.00056 0.00210 0.00228 34 O -0.01236 -0.00306 0.62636 35 O 0.02123 -0.02052 -0.09592 36 O -0.02152 -0.02111 -0.10307 37 O 0.00212 -0.05324 -0.01752 38 O 0.00130 0.01050 -0.01337 39 O 0.00894 -0.00527 -0.00436 40 O -0.00832 -0.00226 -0.00412 41 O -0.03618 0.01090 -0.02336 42 O -0.02106 -0.02128 0.02811 43 O 0.02634 -0.02339 0.02156 44 O -0.00068 -0.00659 1.64542 45 O 0.00056 0.00132 1.64376 46 O 0.00051 0.00089 1.64683 47 Ru -0.00037 0.01292 1.64774 48 Ru 0.00100 0.00024 -2.53557 49 Ru -0.00084 -0.00535 0.17436 50 Ru 0.00786 0.01076 -0.36054 51 Ru 0.00230 0.02310 -0.01848 52 Ru 0.00024 0.01798 -0.00814 53 Ru -0.00206 0.00743 -0.00653 54 Ru 0.00421 -0.02666 -0.01810 55 Ru 0.00056 0.00865 1.69226 56 Ru -0.00187 -0.00192 -2.50865 57 Ru 0.00136 -0.04603 0.36751 58 Ru 0.00791 0.05758 -0.24682 59 Ru -0.00330 -0.01459 0.00167 60 Ru 0.00193 -0.00326 -0.03615 61 Ru 0.02926 0.02346 0.03560 62 Ru 0.00071 -0.02273 1.65390 63 Ru -0.00140 -0.00203 -2.52886 64 Ru -0.00502 0.06323 0.40574 65 Ru 0.01063 -0.06771 -0.30208 66 Ru 0.00720 -0.00562 -0.01210 67 Ru -0.00169 -0.02079 -0.01716 68 O -0.00178 -0.00077 0.02820 69 Ni -0.00040 0.00215 0.02700 70 Ni -0.01022 0.01655 0.00265 71 O -0.01324 -0.04981 0.03044 72 Ni -0.00353 -0.01298 0.03801 73 O 0.02598 0.01408 0.07033 74 H 0.06900 0.01325 -0.05513 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu O NiO O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.195294 0.002698 20.144243 ( 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 0.014925 0.105017 23.334442 ( 0.0000, 0.0000, 0.0000) 9 O 3.192082 0.007889 22.721884 ( 0.0000, 0.0000, 0.0000) 10 O 1.244682 1.573019 21.393553 ( 0.0000, 0.0000, 0.0000) 11 O 5.142794 1.572229 21.396246 ( 0.0000, 0.0000, 0.0000) 12 O 0.011247 0.065584 25.920647 ( 0.0000, 0.0000, 0.0000) 13 O 4.407905 1.485707 24.769404 ( 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 3.196370 3.116209 20.162719 ( 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 0.003555 3.067911 23.379253 ( 0.0000, 0.0000, 0.0000) 23 O 3.193592 3.102219 22.596287 ( 0.0000, 0.0000, 0.0000) 24 O 1.230508 4.673230 21.415910 ( 0.0000, 0.0000, 0.0000) 25 O 5.157158 4.673799 21.419823 ( 0.0000, 0.0000, 0.0000) 26 O -0.004765 3.043762 25.757601 ( 0.0000, 0.0000, 0.0000) 27 O 4.444941 4.648151 24.720299 ( 0.0000, 0.0000, 0.0000) 28 O 1.932123 4.672717 24.743566 ( 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 3.195832 6.225962 20.164162 ( 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 -0.000693 6.169782 23.408996 ( 0.0000, 0.0000, 0.0000) 38 O 3.195684 6.239546 22.585510 ( 0.0000, 0.0000, 0.0000) 39 O 1.242221 7.787933 21.431011 ( 0.0000, 0.0000, 0.0000) 40 O 5.147142 7.789416 21.430197 ( 0.0000, 0.0000, 0.0000) 41 O -0.143118 6.159431 26.024582 ( 0.0000, 0.0000, 0.0000) 42 O 4.425842 7.784298 24.737832 ( 0.0000, 0.0000, 0.0000) 43 O 1.988100 7.774213 24.760906 ( 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 -0.002745 0.021951 21.428793 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192596 1.520112 21.457018 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209252 -0.058033 25.106743 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.011165 1.454451 24.741867 ( 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 -0.004808 3.119156 21.417365 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194392 4.669716 21.418747 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.004187 4.633933 24.671891 ( 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 -0.003636 6.236386 21.461932 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193686 7.826060 21.460000 ( 0.0000, 0.0000, 0.0000) 68 O 3.214941 -0.048080 26.787542 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.200776 6.207265 24.547194 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.200768 3.109669 24.559298 ( 0.0000, 0.0000, 1.1000) 71 O 2.007430 1.493791 24.782252 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.017596 7.815946 24.691247 ( 0.0000, 0.0000, 1.1000) 73 O 0.720998 6.048094 27.173527 ( 0.0000, 0.0000, 0.0000) 74 H 0.137920 6.433349 27.861457 ( 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 17:43:09 -3.12 +inf -526.049149 3 1 +3.1283 iter: 2 17:44:08 -2.04 -1.94 -549.285027 4 1 +0.8253 iter: 3 17:45:07 -2.29 -1.42 -523.606736 3 1 +3.6586 iter: 4 17:46:06 -3.26 -2.55 -523.501951 3 1 +4.2980 iter: 5 17:47:05 -3.80 -2.80 -523.494137 3 1 +4.6587 iter: 6 17:48:04 -4.09 -2.97 -523.478714 3 1 +4.8806 iter: 7 17:49:03 -3.94 -2.97 -523.513572 2 1 +5.1513 iter: 8 17:50:02 -3.56 -3.18 -523.592058 2 1 +5.9321 iter: 9 17:51:01 -3.34 -3.07 -523.624749 3 1 +6.4421 iter: 10 17:52:01 -3.96 -3.01 -523.636402 2 1 +6.4545 iter: 11 17:53:00 -4.05 -2.99 -523.625937 2 1 +6.3138 iter: 12 17:53:59 -4.37 -3.12 -523.634398 2 1 +6.0794 iter: 13 17:54:58 -4.39 -2.99 -523.639637 2 1 +6.3908 iter: 14 17:55:57 -4.81 -2.98 -523.623333 2 1 +6.2555 iter: 15 17:56:56 -4.88 -3.26 -523.619479 2 1 +6.1960 iter: 16 17:57:55 -4.89 -3.41 -523.615840 3 1 +6.1201 iter: 17 17:58:54 -5.38 -3.67 -523.618936 2 1 +6.1673 iter: 18 17:59:53 -5.12 -3.50 -523.618003 2 1 +6.0597 iter: 19 18:00:52 -5.25 -3.77 -523.616474 2 1 +6.0966 iter: 20 18:01:51 -4.84 -3.72 -523.614468 2 1 +6.1400 iter: 21 18:02:50 -5.38 -3.69 -523.615344 2 1 +6.1284 iter: 22 18:03:49 -5.39 -3.72 -523.616412 2 1 +6.0922 iter: 23 18:04:48 -5.28 -3.75 -523.617390 2 1 +6.0749 iter: 24 18:05:47 -5.81 -3.74 -523.617199 2 1 +6.0454 iter: 25 18:06:46 -6.06 -3.75 -523.617245 2 1 +6.0547 iter: 26 18:07:45 -5.83 -3.83 -523.617131 3 1 +6.0481 iter: 27 18:08:44 -5.86 -3.92 -523.617319 2 1 +6.0578 iter: 28 18:09:43 -6.24 -4.02 -523.617285 2 1 +6.0458 Converged after 28 iterations. Dipole moment: (-56.199722, -54.264347, 0.010726) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.052091) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011448) 1 O ( 0.000000, 0.000000, 0.028477) 2 O ( 0.000000, 0.000000, -0.019597) 3 O ( 0.000000, 0.000000, -0.019466) 4 O ( 0.000000, 0.000000, -0.022168) 5 O ( 0.000000, 0.000000, 0.006055) 6 O ( 0.000000, 0.000000, -0.000328) 7 O ( 0.000000, 0.000000, -0.000958) 8 O ( 0.000000, 0.000000, 0.039943) 9 O ( 0.000000, 0.000000, -0.013123) 10 O ( 0.000000, 0.000000, -0.001260) 11 O ( 0.000000, 0.000000, -0.001415) 12 O ( 0.000000, 0.000000, 0.258805) 13 O ( 0.000000, 0.000000, 0.048705) 14 O ( 0.000000, 0.000000, -0.003894) 15 O ( 0.000000, 0.000000, 0.027807) 16 O ( 0.000000, 0.000000, -0.021750) 17 O ( 0.000000, 0.000000, -0.021972) 18 O ( 0.000000, 0.000000, -0.005942) 19 O ( 0.000000, 0.000000, 0.010542) 20 O ( 0.000000, 0.000000, -0.001085) 21 O ( 0.000000, 0.000000, -0.001733) 22 O ( 0.000000, 0.000000, -0.024419) 23 O ( 0.000000, 0.000000, 0.075042) 24 O ( 0.000000, 0.000000, -0.002321) 25 O ( 0.000000, 0.000000, -0.000245) 26 O ( 0.000000, 0.000000, 0.059675) 27 O ( 0.000000, 0.000000, 0.082789) 28 O ( 0.000000, 0.000000, 0.059684) 29 O ( 0.000000, 0.000000, -0.018637) 30 O ( 0.000000, 0.000000, 0.026196) 31 O ( 0.000000, 0.000000, -0.024683) 32 O ( 0.000000, 0.000000, -0.024645) 33 O ( 0.000000, 0.000000, -0.005530) 34 O ( 0.000000, 0.000000, 0.002098) 35 O ( 0.000000, 0.000000, -0.000294) 36 O ( 0.000000, 0.000000, -0.001022) 37 O ( 0.000000, 0.000000, 0.023246) 38 O ( 0.000000, 0.000000, 0.061297) 39 O ( 0.000000, 0.000000, -0.000545) 40 O ( 0.000000, 0.000000, 0.000616) 41 O ( 0.000000, 0.000000, 0.047625) 42 O ( 0.000000, 0.000000, 0.041449) 43 O ( 0.000000, 0.000000, 0.045943) 44 O ( 0.000000, 0.000000, 0.162120) 45 O ( 0.000000, 0.000000, 0.164489) 46 O ( 0.000000, 0.000000, 0.162563) 47 Ru ( 0.000000, 0.000000, -0.329080) 48 Ru ( 0.000000, 0.000000, 0.659137) 49 Ru ( 0.000000, 0.000000, -0.090617) 50 Ru ( 0.000000, 0.000000, 0.107215) 51 Ru ( 0.000000, 0.000000, -0.240132) 52 Ru ( 0.000000, 0.000000, 0.028459) 53 Ru ( 0.000000, 0.000000, -0.006916) 54 Ru ( 0.000000, 0.000000, 0.815513) 55 Ru ( 0.000000, 0.000000, -0.245566) 56 Ru ( 0.000000, 0.000000, 0.658668) 57 Ru ( 0.000000, 0.000000, -0.102933) 58 Ru ( 0.000000, 0.000000, -0.000540) 59 Ru ( 0.000000, 0.000000, -0.093668) 60 Ru ( 0.000000, 0.000000, -0.021475) 61 Ru ( 0.000000, 0.000000, -0.304757) 62 Ru ( 0.000000, 0.000000, -0.363194) 63 Ru ( 0.000000, 0.000000, 0.648795) 64 Ru ( 0.000000, 0.000000, -0.091465) 65 Ru ( 0.000000, 0.000000, 0.060892) 66 Ru ( 0.000000, 0.000000, 0.086891) 67 Ru ( 0.000000, 0.000000, -0.147517) 68 O ( 0.000000, 0.000000, -0.012461) 69 Ni ( 0.000000, 0.000000, 1.093934) 70 Ni ( 0.000000, 0.000000, 1.177139) 71 O ( 0.000000, 0.000000, 0.044288) 72 Ni ( 0.000000, 0.000000, 1.010729) 73 O ( 0.000000, 0.000000, 0.006748) 74 H ( 0.000000, 0.000000, 0.000056) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +400.043577 Potential: -553.391178 External: +0.000000 XC: -394.612464 Entropy (-ST): -0.363125 Local: +24.524343 -------------------------- Free energy: -523.798847 Extrapolated: -523.617285 Dipole-layer corrected work functions: 5.631834, 5.599293 eV Spin contamination: 2.678456 electrons Fermi level: -5.61556 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -5.82185 0.32804 -5.56763 0.09238 0 341 -5.79522 0.32441 -5.51280 0.03784 0 342 -5.71806 0.29531 -5.46424 0.01542 0 343 -5.69673 0.27842 -5.46214 0.01481 1 340 -5.79036 0.32352 -5.53172 0.05250 1 341 -5.74422 0.30970 -5.48481 0.02273 1 342 -5.72498 0.29973 -5.45239 0.01228 1 343 -5.69004 0.27200 -5.38143 0.00306 No gap Forces in eV/Ang: 0 O -0.00080 0.00460 -0.32218 1 O 0.00050 -0.00327 0.37462 2 O -0.47353 -0.00917 -0.68161 3 O 0.47251 -0.01106 -0.68040 4 O -0.00135 0.00343 -0.00014 5 O -0.01125 0.02417 0.49869 6 O 0.00855 0.02941 -0.08236 7 O -0.00940 0.03207 -0.08993 8 O 0.00234 0.03384 -0.02006 9 O 0.00080 -0.00379 -0.00150 10 O 0.00971 -0.00869 -0.00598 11 O -0.00380 -0.00920 -0.00691 12 O 0.00725 -0.01038 0.04613 13 O -0.04047 0.00386 -0.01175 14 O -0.00211 0.00760 -0.30861 15 O -0.00054 0.02148 0.37334 16 O -0.48116 0.00508 -0.67825 17 O 0.47982 0.00530 -0.67726 18 O -0.00244 0.00630 -0.02429 19 O -0.00453 0.05158 0.24593 20 O -0.05728 0.00958 -0.07897 21 O 0.05627 0.00696 -0.08503 22 O -0.00102 0.03012 -0.01216 23 O 0.00018 0.00310 0.02069 24 O -0.01229 -0.00157 0.00176 25 O 0.01691 -0.00286 -0.00168 26 O -0.00360 0.00338 -0.00561 27 O -0.02944 0.00072 -0.01813 28 O 0.02644 0.02871 -0.02892 29 O -0.00439 -0.00317 -0.33119 30 O 0.00126 -0.01203 0.33910 31 O -0.45530 0.00756 -0.68082 32 O 0.45688 0.00704 -0.68023 33 O -0.00196 -0.00701 -0.01050 34 O -0.01106 -0.00346 0.62684 35 O 0.02129 -0.02073 -0.09668 36 O -0.02201 -0.02098 -0.10303 37 O 0.00642 -0.01748 -0.00540 38 O 0.00087 -0.00626 0.00289 39 O -0.01854 0.00686 -0.00012 40 O 0.02466 0.00717 0.00201 41 O -0.08813 -0.02127 -0.04678 42 O 0.00643 -0.00382 0.00897 43 O -0.00306 -0.01827 0.00340 44 O -0.00059 -0.00509 1.61815 45 O 0.00071 0.00073 1.61306 46 O 0.00044 0.00021 1.61913 47 Ru -0.00027 0.01307 1.63039 48 Ru 0.00101 0.00177 -2.52988 49 Ru -0.00111 -0.00169 0.17038 50 Ru 0.00791 0.00527 -0.35001 51 Ru -0.00345 -0.02427 0.01921 52 Ru 0.00493 0.01452 -0.00864 53 Ru 0.00801 -0.06162 0.12546 54 Ru -0.01510 0.03978 0.00759 55 Ru 0.00067 0.00727 1.67400 56 Ru -0.00204 -0.00457 -2.50203 57 Ru 0.00092 -0.04682 0.38200 58 Ru 0.00827 0.06118 -0.23359 59 Ru -0.00390 0.01887 -0.03118 60 Ru 0.00154 -0.01075 0.00551 61 Ru -0.03001 0.00876 0.00990 62 Ru 0.00058 -0.02150 1.63427 63 Ru -0.00145 -0.00102 -2.51818 64 Ru -0.00520 0.05952 0.40968 65 Ru 0.01080 -0.06552 -0.29297 66 Ru -0.00727 -0.00306 -0.00008 67 Ru 0.00293 0.00352 -0.00121 68 O -0.00132 -0.01092 -0.09903 69 Ni 0.00002 0.01589 0.01821 70 Ni -0.00013 0.01549 0.01499 71 O 0.04255 0.00896 -0.00877 72 Ni -0.00400 -0.04157 -0.01498 73 O 0.05981 -0.00495 0.10176 74 H 0.04007 0.03394 -0.02137 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu O NiO O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.195301 0.002684 20.144323 ( 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 0.015008 0.105364 23.334974 ( 0.0000, 0.0000, 0.0000) 9 O 3.192139 0.007840 22.721767 ( 0.0000, 0.0000, 0.0000) 10 O 1.244706 1.572846 21.393463 ( 0.0000, 0.0000, 0.0000) 11 O 5.142856 1.572072 21.396166 ( 0.0000, 0.0000, 0.0000) 12 O 0.011387 0.065596 25.920910 ( 0.0000, 0.0000, 0.0000) 13 O 4.407250 1.485338 24.768977 ( 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 3.196354 3.116424 20.162231 ( 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 0.003549 3.068680 23.378796 ( 0.0000, 0.0000, 0.0000) 23 O 3.193711 3.102283 22.596405 ( 0.0000, 0.0000, 0.0000) 24 O 1.230314 4.673247 21.416107 ( 0.0000, 0.0000, 0.0000) 25 O 5.157316 4.673781 21.419981 ( 0.0000, 0.0000, 0.0000) 26 O -0.004811 3.043970 25.757715 ( 0.0000, 0.0000, 0.0000) 27 O 4.444249 4.648264 24.719881 ( 0.0000, 0.0000, 0.0000) 28 O 1.932200 4.673318 24.742891 ( 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 3.195801 6.225830 20.163924 ( 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 -0.000559 6.170146 23.409016 ( 0.0000, 0.0000, 0.0000) 38 O 3.195677 6.239501 22.585475 ( 0.0000, 0.0000, 0.0000) 39 O 1.242139 7.787867 21.431068 ( 0.0000, 0.0000, 0.0000) 40 O 5.147282 7.789372 21.430276 ( 0.0000, 0.0000, 0.0000) 41 O -0.143743 6.159147 26.024776 ( 0.0000, 0.0000, 0.0000) 42 O 4.425604 7.784240 24.738027 ( 0.0000, 0.0000, 0.0000) 43 O 1.988455 7.773917 24.761083 ( 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 -0.002762 0.021840 21.429135 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192646 1.520134 21.456872 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209218 -0.058547 25.107515 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.011177 1.454674 24.742312 ( 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 -0.004830 3.119188 21.417233 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194380 4.669649 21.418826 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.003740 4.634615 24.671853 ( 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 -0.003638 6.236337 21.461973 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193671 7.826116 21.460057 ( 0.0000, 0.0000, 0.0000) 68 O 3.214902 -0.048130 26.787794 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.200804 6.207292 24.547424 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.200786 3.109777 24.559284 ( 0.0000, 0.0000, 1.1000) 71 O 2.008137 1.493506 24.782013 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.017452 7.815258 24.691257 ( 0.0000, 0.0000, 1.1000) 73 O 0.721056 6.048406 27.174344 ( 0.0000, 0.0000, 0.0000) 74 H 0.138709 6.434684 27.860962 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:12:14 -3.50 +inf -524.539409 3 1 +6.7777 iter: 2 18:13:12 -2.41 -2.13 -533.240868 3 1 +3.8009 iter: 3 18:14:11 -2.69 -1.63 -523.631459 3 1 +5.9825 iter: 4 18:15:09 -3.43 -2.91 -523.623094 3 1 +5.9584 iter: 5 18:16:08 -3.66 -3.19 -523.617697 2 1 +6.0327 iter: 6 18:17:06 -4.48 -3.61 -523.617607 3 1 +6.0030 iter: 7 18:18:05 -4.54 -3.57 -523.617545 2 1 +6.0703 iter: 8 18:19:04 -5.45 -3.72 -523.616991 2 1 +6.0471 iter: 9 18:20:02 -5.52 -4.03 -523.617501 2 1 +6.0546 iter: 10 18:21:01 -5.70 -4.00 -523.617868 2 1 +6.0488 iter: 11 18:21:59 -5.88 -4.20 -523.618315 2 1 +6.0357 iter: 12 18:22:58 -6.13 -4.30 -523.618497 2 1 +6.0220 Converged after 12 iterations. Dipole moment: (-56.161053, -54.228965, 0.008871) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.037406) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012182) 1 O ( 0.000000, 0.000000, 0.028215) 2 O ( 0.000000, 0.000000, -0.021125) 3 O ( 0.000000, 0.000000, -0.020985) 4 O ( 0.000000, 0.000000, -0.021301) 5 O ( 0.000000, 0.000000, 0.006354) 6 O ( 0.000000, 0.000000, -0.000558) 7 O ( 0.000000, 0.000000, -0.001193) 8 O ( 0.000000, 0.000000, 0.040595) 9 O ( 0.000000, 0.000000, -0.010246) 10 O ( 0.000000, 0.000000, -0.001105) 11 O ( 0.000000, 0.000000, -0.001299) 12 O ( 0.000000, 0.000000, 0.256224) 13 O ( 0.000000, 0.000000, 0.048567) 14 O ( 0.000000, 0.000000, -0.004098) 15 O ( 0.000000, 0.000000, 0.027607) 16 O ( 0.000000, 0.000000, -0.023008) 17 O ( 0.000000, 0.000000, -0.023227) 18 O ( 0.000000, 0.000000, -0.005871) 19 O ( 0.000000, 0.000000, 0.011024) 20 O ( 0.000000, 0.000000, -0.001229) 21 O ( 0.000000, 0.000000, -0.001871) 22 O ( 0.000000, 0.000000, -0.023703) 23 O ( 0.000000, 0.000000, 0.075802) 24 O ( 0.000000, 0.000000, -0.002551) 25 O ( 0.000000, 0.000000, -0.000520) 26 O ( 0.000000, 0.000000, 0.061068) 27 O ( 0.000000, 0.000000, 0.081751) 28 O ( 0.000000, 0.000000, 0.059629) 29 O ( 0.000000, 0.000000, -0.018927) 30 O ( 0.000000, 0.000000, 0.026262) 31 O ( 0.000000, 0.000000, -0.026391) 32 O ( 0.000000, 0.000000, -0.026347) 33 O ( 0.000000, 0.000000, -0.005478) 34 O ( 0.000000, 0.000000, 0.002676) 35 O ( 0.000000, 0.000000, -0.000541) 36 O ( 0.000000, 0.000000, -0.001266) 37 O ( 0.000000, 0.000000, 0.023081) 38 O ( 0.000000, 0.000000, 0.062178) 39 O ( 0.000000, 0.000000, -0.000679) 40 O ( 0.000000, 0.000000, 0.000461) 41 O ( 0.000000, 0.000000, 0.048477) 42 O ( 0.000000, 0.000000, 0.041340) 43 O ( 0.000000, 0.000000, 0.045856) 44 O ( 0.000000, 0.000000, 0.162211) 45 O ( 0.000000, 0.000000, 0.164313) 46 O ( 0.000000, 0.000000, 0.162990) 47 Ru ( 0.000000, 0.000000, -0.354711) 48 Ru ( 0.000000, 0.000000, 0.660746) 49 Ru ( 0.000000, 0.000000, -0.101188) 50 Ru ( 0.000000, 0.000000, 0.107479) 51 Ru ( 0.000000, 0.000000, -0.237758) 52 Ru ( 0.000000, 0.000000, 0.045872) 53 Ru ( 0.000000, 0.000000, -0.005779) 54 Ru ( 0.000000, 0.000000, 0.811328) 55 Ru ( 0.000000, 0.000000, -0.254029) 56 Ru ( 0.000000, 0.000000, 0.662099) 57 Ru ( 0.000000, 0.000000, -0.105219) 58 Ru ( 0.000000, 0.000000, 0.004335) 59 Ru ( 0.000000, 0.000000, -0.091448) 60 Ru ( 0.000000, 0.000000, -0.028362) 61 Ru ( 0.000000, 0.000000, -0.287375) 62 Ru ( 0.000000, 0.000000, -0.386775) 63 Ru ( 0.000000, 0.000000, 0.659782) 64 Ru ( 0.000000, 0.000000, -0.094985) 65 Ru ( 0.000000, 0.000000, 0.066025) 66 Ru ( 0.000000, 0.000000, 0.074315) 67 Ru ( 0.000000, 0.000000, -0.125674) 68 O ( 0.000000, 0.000000, -0.012457) 69 Ni ( 0.000000, 0.000000, 1.089179) 70 Ni ( 0.000000, 0.000000, 1.177448) 71 O ( 0.000000, 0.000000, 0.044152) 72 Ni ( 0.000000, 0.000000, 1.017588) 73 O ( 0.000000, 0.000000, 0.007041) 74 H ( 0.000000, 0.000000, 0.000051) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +399.497628 Potential: -552.880273 External: +0.000000 XC: -394.578429 Entropy (-ST): -0.361743 Local: +24.523448 -------------------------- Free energy: -523.799369 Extrapolated: -523.618497 Dipole-layer corrected work functions: 5.628552, 5.601638 eV Spin contamination: 2.715429 electrons Fermi level: -5.61510 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -5.82196 0.32809 -5.56479 0.08925 0 341 -5.79343 0.32418 -5.51114 0.03705 0 342 -5.71781 0.29546 -5.46346 0.01532 0 343 -5.69657 0.27870 -5.46214 0.01494 1 340 -5.78978 0.32350 -5.52981 0.05124 1 341 -5.74395 0.30979 -5.48378 0.02249 1 342 -5.72446 0.29970 -5.45186 0.01227 1 343 -5.69007 0.27250 -5.38124 0.00307 No gap Forces in eV/Ang: 0 O -0.00023 0.00547 -0.32259 1 O 0.00048 -0.00090 0.36472 2 O -0.47837 -0.00985 -0.68016 3 O 0.47730 -0.01183 -0.67894 4 O -0.00059 0.00713 0.00139 5 O -0.01120 0.02069 0.48812 6 O 0.01074 0.02909 -0.08519 7 O -0.01141 0.03184 -0.09301 8 O 0.00788 0.00992 -0.01391 9 O 0.00167 -0.00897 -0.01654 10 O 0.01006 -0.01188 -0.00173 11 O -0.00676 -0.01200 -0.00233 12 O 0.00929 -0.00036 0.05065 13 O -0.03715 0.01276 -0.00959 14 O -0.00153 0.00740 -0.31098 15 O -0.00045 0.02028 0.36035 16 O -0.48672 0.00647 -0.67634 17 O 0.48525 0.00667 -0.67533 18 O -0.00071 0.00605 -0.02435 19 O -0.00386 0.05064 0.24447 20 O -0.05589 0.01025 -0.08245 21 O 0.05499 0.00757 -0.08864 22 O 0.00668 0.05099 0.00672 23 O -0.00066 0.01213 -0.01946 24 O -0.01486 0.00131 0.00232 25 O 0.02031 0.00327 0.00098 26 O -0.00168 -0.01575 -0.00210 27 O 0.01000 -0.02382 0.01091 28 O 0.01279 0.01421 0.00567 29 O -0.00619 -0.00364 -0.33080 30 O 0.00132 -0.01324 0.32799 31 O -0.45836 0.00689 -0.67903 32 O 0.45992 0.00625 -0.67841 33 O -0.00088 -0.01431 -0.01215 34 O -0.01147 -0.00275 0.61617 35 O 0.02252 -0.02062 -0.09634 36 O -0.02314 -0.02101 -0.10274 37 O 0.00402 0.03090 0.01846 38 O 0.00000 -0.01504 -0.00180 39 O -0.02105 0.01447 -0.00079 40 O 0.02576 0.01283 0.00262 41 O -0.08338 -0.01343 -0.09750 42 O 0.00426 0.02536 0.00432 43 O 0.00093 0.00616 0.00137 44 O -0.00072 -0.00512 1.64734 45 O 0.00064 0.00053 1.64455 46 O 0.00041 0.00028 1.64814 47 Ru -0.00039 0.01108 1.63839 48 Ru 0.00104 -0.00034 -2.53033 49 Ru -0.00114 -0.00353 0.17244 50 Ru 0.00797 0.00716 -0.35723 51 Ru -0.00011 -0.00785 0.01058 52 Ru 0.00372 0.01542 -0.00873 53 Ru 0.00997 -0.03663 0.11215 54 Ru -0.01028 0.01909 -0.01669 55 Ru 0.00048 0.00848 1.67903 56 Ru -0.00190 -0.00295 -2.50398 57 Ru 0.00081 -0.04571 0.37655 58 Ru 0.00837 0.05897 -0.24321 59 Ru -0.00331 0.01216 -0.02734 60 Ru 0.00033 -0.00553 -0.00539 61 Ru -0.01351 0.00231 0.01382 62 Ru 0.00071 -0.02080 1.64273 63 Ru -0.00139 -0.00069 -2.52161 64 Ru -0.00526 0.06030 0.40832 65 Ru 0.01083 -0.06495 -0.29943 66 Ru -0.00375 -0.00402 -0.01075 67 Ru 0.00223 -0.00453 -0.01012 68 O 0.00007 -0.00043 -0.11962 69 Ni -0.00304 0.01622 0.01918 70 Ni -0.00318 0.01279 0.01457 71 O 0.04598 0.02204 -0.00520 72 Ni -0.00005 -0.03259 -0.00864 73 O 0.11878 0.00092 0.09648 74 H 0.01968 0.06244 0.01106 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu O NiO O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195495 0.002988 20.144946 ( 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 0.017239 0.109851 23.341551 ( 0.0000, 0.0000, 0.0000) 9 O 3.193371 0.007167 22.720564 ( 0.0000, 0.0000, 0.0000) 10 O 1.245077 1.569695 21.392218 ( 0.0000, 0.0000, 0.0000) 11 O 5.143745 1.569182 21.395226 ( 0.0000, 0.0000, 0.0000) 12 O 0.014091 0.064947 25.925994 ( 0.0000, 0.0000, 0.0000) 13 O 4.397540 1.480272 24.758833 ( 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 3.196345 3.119691 20.156004 ( 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 0.004139 3.082298 23.375048 ( 0.0000, 0.0000, 0.0000) 23 O 3.195773 3.104236 22.594642 ( 0.0000, 0.0000, 0.0000) 24 O 1.226855 4.673910 21.419122 ( 0.0000, 0.0000, 0.0000) 25 O 5.160596 4.674228 21.423063 ( 0.0000, 0.0000, 0.0000) 26 O -0.005454 3.044748 25.761557 ( 0.0000, 0.0000, 0.0000) 27 O 4.437307 4.647508 24.712131 ( 0.0000, 0.0000, 0.0000) 28 O 1.931800 4.680273 24.731330 ( 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 3.195558 6.222633 20.161146 ( 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 0.001059 6.180981 23.411397 ( 0.0000, 0.0000, 0.0000) 38 O 3.195594 6.237929 22.585355 ( 0.0000, 0.0000, 0.0000) 39 O 1.240249 7.787405 21.432324 ( 0.0000, 0.0000, 0.0000) 40 O 5.149701 7.789111 21.432024 ( 0.0000, 0.0000, 0.0000) 41 O -0.151715 6.155395 26.022119 ( 0.0000, 0.0000, 0.0000) 42 O 4.423003 7.785747 24.739182 ( 0.0000, 0.0000, 0.0000) 43 O 1.992723 7.771692 24.762336 ( 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 -0.003073 0.020063 21.435324 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193699 1.520521 21.454296 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209225 -0.065891 25.119112 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.011438 1.457680 24.747625 ( 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 -0.005372 3.119203 21.414698 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194394 4.669049 21.419231 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.002415 4.642951 24.672539 ( 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 -0.003709 6.235840 21.464234 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193585 7.826436 21.460503 ( 0.0000, 0.0000, 0.0000) 68 O 3.214437 -0.046023 26.787932 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.201209 6.208174 24.550495 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.201278 3.112016 24.559059 ( 0.0000, 0.0000, 1.1000) 71 O 2.019752 1.490738 24.774206 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.015802 7.806841 24.690655 ( 0.0000, 0.0000, 1.1000) 73 O 0.726924 6.052908 27.183653 ( 0.0000, 0.0000, 0.0000) 74 H 0.153426 6.461407 27.852093 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:25:28 -2.17 +inf -523.722484 3 1 +6.3836 iter: 2 18:26:27 -2.89 -2.63 -524.185190 3 1 +4.4972 iter: 3 18:27:26 -3.36 -2.24 -523.636951 2 1 +6.1975 iter: 4 18:28:25 -4.03 -2.91 -523.623816 3 1 +6.1565 iter: 5 18:29:24 -4.06 -3.04 -523.613308 3 1 +6.0939 iter: 6 18:30:23 -4.37 -3.26 -523.612529 2 1 +6.0182 iter: 7 18:31:21 -4.94 -3.19 -523.618325 2 1 +6.1873 iter: 8 18:32:20 -4.81 -3.11 -523.610099 3 1 +6.0890 iter: 9 18:33:19 -4.80 -3.40 -523.609436 2 1 +6.0833 iter: 10 18:34:17 -4.85 -3.44 -523.608548 2 1 +6.0550 iter: 11 18:35:16 -5.03 -3.45 -523.615376 2 1 +6.1795 iter: 12 18:36:15 -5.00 -3.18 -523.607930 2 1 +6.0722 iter: 13 18:37:14 -4.93 -3.61 -523.607789 2 1 +6.0747 iter: 14 18:38:12 -5.00 -3.72 -523.607809 2 1 +6.0735 iter: 15 18:39:11 -5.33 -3.79 -523.609733 3 1 +6.1358 iter: 16 18:40:09 -5.55 -3.53 -523.607738 2 1 +6.0658 iter: 17 18:41:08 -5.96 -3.78 -523.607841 2 1 +6.0887 iter: 18 18:42:07 -6.25 -4.02 -523.607869 2 1 +6.0898 Converged after 18 iterations. Dipole moment: (-55.793116, -53.925755, 0.010475) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.079137) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012562) 1 O ( 0.000000, 0.000000, 0.028134) 2 O ( 0.000000, 0.000000, -0.022053) 3 O ( 0.000000, 0.000000, -0.021911) 4 O ( 0.000000, 0.000000, -0.021208) 5 O ( 0.000000, 0.000000, 0.007338) 6 O ( 0.000000, 0.000000, -0.000586) 7 O ( 0.000000, 0.000000, -0.001268) 8 O ( 0.000000, 0.000000, 0.037471) 9 O ( 0.000000, 0.000000, -0.012578) 10 O ( 0.000000, 0.000000, -0.001102) 11 O ( 0.000000, 0.000000, -0.001300) 12 O ( 0.000000, 0.000000, 0.266335) 13 O ( 0.000000, 0.000000, 0.050448) 14 O ( 0.000000, 0.000000, -0.005111) 15 O ( 0.000000, 0.000000, 0.027727) 16 O ( 0.000000, 0.000000, -0.024030) 17 O ( 0.000000, 0.000000, -0.024198) 18 O ( 0.000000, 0.000000, -0.005698) 19 O ( 0.000000, 0.000000, 0.011329) 20 O ( 0.000000, 0.000000, -0.001064) 21 O ( 0.000000, 0.000000, -0.001749) 22 O ( 0.000000, 0.000000, -0.023955) 23 O ( 0.000000, 0.000000, 0.075540) 24 O ( 0.000000, 0.000000, -0.002369) 25 O ( 0.000000, 0.000000, -0.000362) 26 O ( 0.000000, 0.000000, 0.064130) 27 O ( 0.000000, 0.000000, 0.084246) 28 O ( 0.000000, 0.000000, 0.064247) 29 O ( 0.000000, 0.000000, -0.019513) 30 O ( 0.000000, 0.000000, 0.026251) 31 O ( 0.000000, 0.000000, -0.027359) 32 O ( 0.000000, 0.000000, -0.027290) 33 O ( 0.000000, 0.000000, -0.005234) 34 O ( 0.000000, 0.000000, 0.003337) 35 O ( 0.000000, 0.000000, -0.000524) 36 O ( 0.000000, 0.000000, -0.001264) 37 O ( 0.000000, 0.000000, 0.022226) 38 O ( 0.000000, 0.000000, 0.060262) 39 O ( 0.000000, 0.000000, -0.000889) 40 O ( 0.000000, 0.000000, 0.000234) 41 O ( 0.000000, 0.000000, 0.047562) 42 O ( 0.000000, 0.000000, 0.039572) 43 O ( 0.000000, 0.000000, 0.043921) 44 O ( 0.000000, 0.000000, 0.163639) 45 O ( 0.000000, 0.000000, 0.164956) 46 O ( 0.000000, 0.000000, 0.164351) 47 Ru ( 0.000000, 0.000000, -0.365059) 48 Ru ( 0.000000, 0.000000, 0.665963) 49 Ru ( 0.000000, 0.000000, -0.101993) 50 Ru ( 0.000000, 0.000000, 0.112343) 51 Ru ( 0.000000, 0.000000, -0.256984) 52 Ru ( 0.000000, 0.000000, 0.046775) 53 Ru ( 0.000000, 0.000000, 0.005271) 54 Ru ( 0.000000, 0.000000, 0.862536) 55 Ru ( 0.000000, 0.000000, -0.269676) 56 Ru ( 0.000000, 0.000000, 0.668752) 57 Ru ( 0.000000, 0.000000, -0.105810) 58 Ru ( 0.000000, 0.000000, 0.003737) 59 Ru ( 0.000000, 0.000000, -0.086713) 60 Ru ( 0.000000, 0.000000, -0.033974) 61 Ru ( 0.000000, 0.000000, -0.289740) 62 Ru ( 0.000000, 0.000000, -0.398234) 63 Ru ( 0.000000, 0.000000, 0.665260) 64 Ru ( 0.000000, 0.000000, -0.096384) 65 Ru ( 0.000000, 0.000000, 0.071288) 66 Ru ( 0.000000, 0.000000, 0.076063) 67 Ru ( 0.000000, 0.000000, -0.133051) 68 O ( 0.000000, 0.000000, -0.009266) 69 Ni ( 0.000000, 0.000000, 1.071092) 70 Ni ( 0.000000, 0.000000, 1.185204) 71 O ( 0.000000, 0.000000, 0.045749) 72 Ni ( 0.000000, 0.000000, 1.029363) 73 O ( 0.000000, 0.000000, 0.006608) 74 H ( 0.000000, 0.000000, 0.000034) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +400.115047 Potential: -553.400146 External: +0.000000 XC: -394.647522 Entropy (-ST): -0.359689 Local: +24.504597 -------------------------- Free energy: -523.787714 Extrapolated: -523.607869 Dipole-layer corrected work functions: 5.631102, 5.599322 eV Spin contamination: 2.793331 electrons Fermi level: -5.61521 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -5.81661 0.32750 -5.56324 0.08709 0 341 -5.78964 0.32345 -5.50552 0.03343 0 342 -5.72285 0.29864 -5.46147 0.01472 0 343 -5.69599 0.27806 -5.45986 0.01427 1 340 -5.79548 0.32451 -5.52870 0.05019 1 341 -5.74452 0.30999 -5.47936 0.02066 1 342 -5.72511 0.30002 -5.44803 0.01137 1 343 -5.69219 0.27447 -5.37921 0.00295 No gap Forces in eV/Ang: 0 O -0.00047 -0.00022 -0.32331 1 O 0.00053 -0.00093 0.36657 2 O -0.47539 -0.00922 -0.68064 3 O 0.47454 -0.01120 -0.67938 4 O 0.00232 -0.01058 -0.01813 5 O -0.01292 0.00601 0.52697 6 O 0.00932 0.02586 -0.08620 7 O -0.00993 0.02857 -0.09489 8 O -0.00243 -0.05635 -0.06136 9 O -0.00485 -0.02235 -0.07449 10 O 0.00836 0.05317 0.00915 11 O -0.01752 0.04481 0.00557 12 O -0.01294 0.04093 -0.04881 13 O 0.20634 0.00769 0.05238 14 O -0.00152 0.00302 -0.30917 15 O -0.00042 0.01983 0.36336 16 O -0.48206 0.00604 -0.67646 17 O 0.48073 0.00649 -0.67552 18 O 0.00544 -0.03123 0.13724 19 O -0.00547 0.04826 0.23643 20 O -0.04549 0.01458 -0.09803 21 O 0.04460 0.01138 -0.10487 22 O -0.02294 -0.12682 0.07487 23 O -0.01936 -0.02787 -0.07633 24 O 0.07350 0.00966 -0.03295 25 O -0.07166 0.02246 -0.03366 26 O -0.01043 0.02584 -0.08188 27 O 0.11878 0.03134 0.07216 28 O -0.09569 -0.05571 0.12946 29 O -0.00577 0.00118 -0.33225 30 O 0.00145 -0.01139 0.33115 31 O -0.45667 0.00613 -0.67849 32 O 0.45803 0.00562 -0.67782 33 O 0.00651 0.02685 0.06639 34 O -0.01394 -0.00708 0.63371 35 O 0.01969 -0.02078 -0.09501 36 O -0.02014 -0.02072 -0.10228 37 O -0.04311 -0.02191 -0.01714 38 O 0.01491 0.02339 -0.02824 39 O 0.03566 0.00640 0.00381 40 O -0.05737 -0.00149 0.00110 41 O 0.24030 -0.00574 0.34526 42 O 0.07649 -0.05241 0.00266 43 O -0.12342 -0.00275 -0.00066 44 O -0.00077 -0.00841 1.64148 45 O 0.00063 0.00111 1.63863 46 O 0.00050 0.00263 1.64177 47 Ru -0.00040 0.01271 1.63734 48 Ru 0.00078 0.00001 -2.53337 49 Ru -0.00113 -0.00380 0.17544 50 Ru 0.00808 0.00067 -0.35199 51 Ru 0.02420 0.06202 -0.04303 52 Ru -0.01598 0.05205 0.02611 53 Ru 0.00527 0.18177 -0.39394 54 Ru 0.02027 -0.00421 -0.03158 55 Ru 0.00063 0.00783 1.67771 56 Ru -0.00209 -0.00368 -2.50859 57 Ru 0.00031 -0.03918 0.31458 58 Ru 0.00816 0.06223 -0.24621 59 Ru 0.02564 -0.04941 0.02626 60 Ru -0.00473 0.00318 -0.04604 61 Ru 0.10739 -0.19686 0.05170 62 Ru 0.00066 -0.02177 1.63936 63 Ru -0.00096 -0.00034 -2.52661 64 Ru -0.00464 0.05129 0.38763 65 Ru 0.01000 -0.05606 -0.28610 66 Ru 0.00260 0.02117 -0.04993 67 Ru 0.00625 -0.05036 -0.02285 68 O 0.00240 -0.01808 0.35264 69 Ni -0.02962 -0.00154 -0.01823 70 Ni -0.05022 -0.05522 -0.01619 71 O -0.21985 0.01678 0.04887 72 Ni 0.03396 0.13614 0.03421 73 O 0.07785 -0.28704 -0.65010 74 H -0.23263 0.25921 0.28083 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu O NiO O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.195336 0.002620 20.144213 ( 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 0.015770 0.106693 23.336194 ( 0.0000, 0.0000, 0.0000) 9 O 3.192451 0.007598 22.721523 ( 0.0000, 0.0000, 0.0000) 10 O 1.244798 1.572211 21.393226 ( 0.0000, 0.0000, 0.0000) 11 O 5.143116 1.571451 21.395991 ( 0.0000, 0.0000, 0.0000) 12 O 0.012112 0.064993 25.922054 ( 0.0000, 0.0000, 0.0000) 13 O 4.405395 1.483988 24.765754 ( 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 3.196392 3.117125 20.161538 ( 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 0.003633 3.071541 23.378437 ( 0.0000, 0.0000, 0.0000) 23 O 3.194218 3.102504 22.595680 ( 0.0000, 0.0000, 0.0000) 24 O 1.229601 4.673508 21.416877 ( 0.0000, 0.0000, 0.0000) 25 O 5.158040 4.674040 21.420781 ( 0.0000, 0.0000, 0.0000) 26 O -0.005062 3.044776 25.758078 ( 0.0000, 0.0000, 0.0000) 27 O 4.442680 4.648363 24.717383 ( 0.0000, 0.0000, 0.0000) 28 O 1.931706 4.675099 24.739527 ( 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 3.195777 6.225097 20.163810 ( 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 -0.000389 6.172904 23.409884 ( 0.0000, 0.0000, 0.0000) 38 O 3.195740 6.239366 22.585348 ( 0.0000, 0.0000, 0.0000) 39 O 1.241639 7.787807 21.431449 ( 0.0000, 0.0000, 0.0000) 40 O 5.147822 7.789309 21.430767 ( 0.0000, 0.0000, 0.0000) 41 O -0.145956 6.158242 26.023692 ( 0.0000, 0.0000, 0.0000) 42 O 4.425767 7.784215 24.738005 ( 0.0000, 0.0000, 0.0000) 43 O 1.988516 7.772997 24.760920 ( 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 -0.002799 0.021550 21.430650 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192927 1.520369 21.456284 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209385 -0.060204 25.110473 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.011169 1.455677 24.743414 ( 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 -0.004921 3.119108 21.416745 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194452 4.669504 21.418824 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.002272 4.636312 24.672335 ( 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 -0.003782 6.236200 21.462572 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193701 7.826199 21.460151 ( 0.0000, 0.0000, 0.0000) 68 O 3.214730 -0.047186 26.787339 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.200777 6.207634 24.547910 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.200725 3.110227 24.559002 ( 0.0000, 0.0000, 1.1000) 71 O 2.010635 1.493106 24.779381 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.017185 7.813596 24.690867 ( 0.0000, 0.0000, 1.1000) 73 O 0.722904 6.048329 27.175982 ( 0.0000, 0.0000, 0.0000) 74 H 0.142411 6.443960 27.859295 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:44:37 -2.40 +inf -523.700426 2 1 +5.5937 iter: 2 18:45:36 -3.07 -2.69 -524.057342 3 1 +6.5325 iter: 3 18:46:34 -3.52 -2.30 -523.637659 3 1 +5.8630 iter: 4 18:47:33 -3.99 -2.98 -523.622533 2 1 +5.9359 iter: 5 18:48:32 -4.32 -3.19 -523.620383 2 1 +6.0030 iter: 6 18:49:31 -4.91 -3.39 -523.620567 2 1 +5.9594 iter: 7 18:50:29 -5.03 -3.31 -523.621258 2 1 +6.0505 iter: 8 18:51:28 -5.24 -3.36 -523.620031 2 1 +6.0238 iter: 9 18:52:26 -5.31 -3.49 -523.620469 2 1 +6.0299 iter: 10 18:53:24 -5.04 -3.55 -523.620806 2 1 +6.0223 iter: 11 18:54:23 -5.50 -3.61 -523.621339 2 1 +6.0579 iter: 12 18:55:22 -5.43 -3.56 -523.620355 2 1 +6.0140 iter: 13 18:56:21 -5.21 -3.67 -523.620363 2 1 +6.0422 iter: 14 18:57:19 -5.28 -3.83 -523.620080 2 1 +6.0268 iter: 15 18:58:18 -5.65 -3.95 -523.620276 2 1 +6.0317 iter: 16 18:59:16 -6.06 -3.93 -523.620043 2 1 +6.0176 iter: 17 19:00:15 -6.57 -3.99 -523.620122 2 1 +6.0197 iter: 18 19:01:13 -6.61 -4.03 -523.620016 2 1 +6.0094 Converged after 18 iterations. Dipole moment: (-56.059676, -54.172522, 0.007331) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.020539) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012725) 1 O ( 0.000000, 0.000000, 0.028112) 2 O ( 0.000000, 0.000000, -0.022343) 3 O ( 0.000000, 0.000000, -0.022203) 4 O ( 0.000000, 0.000000, -0.021418) 5 O ( 0.000000, 0.000000, 0.007008) 6 O ( 0.000000, 0.000000, -0.000645) 7 O ( 0.000000, 0.000000, -0.001292) 8 O ( 0.000000, 0.000000, 0.039245) 9 O ( 0.000000, 0.000000, -0.011001) 10 O ( 0.000000, 0.000000, -0.001042) 11 O ( 0.000000, 0.000000, -0.001209) 12 O ( 0.000000, 0.000000, 0.258336) 13 O ( 0.000000, 0.000000, 0.049279) 14 O ( 0.000000, 0.000000, -0.004748) 15 O ( 0.000000, 0.000000, 0.027548) 16 O ( 0.000000, 0.000000, -0.024205) 17 O ( 0.000000, 0.000000, -0.024410) 18 O ( 0.000000, 0.000000, -0.005803) 19 O ( 0.000000, 0.000000, 0.011407) 20 O ( 0.000000, 0.000000, -0.001261) 21 O ( 0.000000, 0.000000, -0.001917) 22 O ( 0.000000, 0.000000, -0.023838) 23 O ( 0.000000, 0.000000, 0.075733) 24 O ( 0.000000, 0.000000, -0.002491) 25 O ( 0.000000, 0.000000, -0.000436) 26 O ( 0.000000, 0.000000, 0.062207) 27 O ( 0.000000, 0.000000, 0.083078) 28 O ( 0.000000, 0.000000, 0.061007) 29 O ( 0.000000, 0.000000, -0.019587) 30 O ( 0.000000, 0.000000, 0.026104) 31 O ( 0.000000, 0.000000, -0.027559) 32 O ( 0.000000, 0.000000, -0.027515) 33 O ( 0.000000, 0.000000, -0.005386) 34 O ( 0.000000, 0.000000, 0.003150) 35 O ( 0.000000, 0.000000, -0.000604) 36 O ( 0.000000, 0.000000, -0.001334) 37 O ( 0.000000, 0.000000, 0.022398) 38 O ( 0.000000, 0.000000, 0.061640) 39 O ( 0.000000, 0.000000, -0.000785) 40 O ( 0.000000, 0.000000, 0.000386) 41 O ( 0.000000, 0.000000, 0.048683) 42 O ( 0.000000, 0.000000, 0.040976) 43 O ( 0.000000, 0.000000, 0.045561) 44 O ( 0.000000, 0.000000, 0.163213) 45 O ( 0.000000, 0.000000, 0.165123) 46 O ( 0.000000, 0.000000, 0.163837) 47 Ru ( 0.000000, 0.000000, -0.369731) 48 Ru ( 0.000000, 0.000000, 0.666653) 49 Ru ( 0.000000, 0.000000, -0.103468) 50 Ru ( 0.000000, 0.000000, 0.112322) 51 Ru ( 0.000000, 0.000000, -0.248171) 52 Ru ( 0.000000, 0.000000, 0.046826) 53 Ru ( 0.000000, 0.000000, -0.002523) 54 Ru ( 0.000000, 0.000000, 0.832245) 55 Ru ( 0.000000, 0.000000, -0.271829) 56 Ru ( 0.000000, 0.000000, 0.667929) 57 Ru ( 0.000000, 0.000000, -0.107667) 58 Ru ( 0.000000, 0.000000, 0.004852) 59 Ru ( 0.000000, 0.000000, -0.087768) 60 Ru ( 0.000000, 0.000000, -0.031091) 61 Ru ( 0.000000, 0.000000, -0.291357) 62 Ru ( 0.000000, 0.000000, -0.400365) 63 Ru ( 0.000000, 0.000000, 0.664678) 64 Ru ( 0.000000, 0.000000, -0.096975) 65 Ru ( 0.000000, 0.000000, 0.069977) 66 Ru ( 0.000000, 0.000000, 0.074471) 67 Ru ( 0.000000, 0.000000, -0.128336) 68 O ( 0.000000, 0.000000, -0.011551) 69 Ni ( 0.000000, 0.000000, 1.087042) 70 Ni ( 0.000000, 0.000000, 1.180043) 71 O ( 0.000000, 0.000000, 0.044888) 72 Ni ( 0.000000, 0.000000, 1.019648) 73 O ( 0.000000, 0.000000, 0.007157) 74 H ( 0.000000, 0.000000, 0.000045) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +399.271347 Potential: -552.663048 External: +0.000000 XC: -394.559107 Entropy (-ST): -0.360610 Local: +24.511097 -------------------------- Free energy: -523.800321 Extrapolated: -523.620016 Dipole-layer corrected work functions: 5.628270, 5.606030 eV Spin contamination: 2.798115 electrons Fermi level: -5.61715 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -5.82211 0.32789 -5.56593 0.08806 0 341 -5.79347 0.32381 -5.51115 0.03572 0 342 -5.72049 0.29588 -5.46523 0.01524 0 343 -5.69793 0.27807 -5.46385 0.01484 1 340 -5.79272 0.32367 -5.53162 0.05103 1 341 -5.74561 0.30962 -5.48457 0.02196 1 342 -5.72643 0.29965 -5.45276 0.01200 1 343 -5.69205 0.27243 -5.38285 0.00305 No gap Forces in eV/Ang: 0 O -0.00035 0.00513 -0.31604 1 O 0.00049 -0.00159 0.36680 2 O -0.47385 -0.00946 -0.67726 3 O 0.47282 -0.01148 -0.67605 4 O -0.00106 0.01269 0.01145 5 O -0.01145 0.01868 0.49007 6 O 0.01031 0.03032 -0.08120 7 O -0.01113 0.03319 -0.08891 8 O 0.00695 0.01804 -0.04866 9 O 0.00182 -0.00674 -0.03198 10 O 0.01254 -0.00848 0.00416 11 O -0.01482 -0.00778 0.00349 12 O 0.00334 0.02747 0.07161 13 O -0.01909 0.01152 0.00919 14 O -0.00142 0.00673 -0.30854 15 O -0.00038 0.02025 0.35978 16 O -0.48223 0.00598 -0.67358 17 O 0.48082 0.00622 -0.67264 18 O 0.00049 0.00346 -0.02707 19 O -0.00380 0.05090 0.24908 20 O -0.05675 0.01011 -0.07682 21 O 0.05574 0.00724 -0.08251 22 O -0.00045 0.02486 -0.00441 23 O -0.00119 0.02282 0.00093 24 O -0.01601 0.00067 0.01039 25 O 0.01907 -0.00355 0.00517 26 O -0.00931 -0.03471 0.01553 27 O 0.01901 -0.02988 0.01696 28 O 0.01359 0.00778 0.00128 29 O -0.00616 -0.00391 -0.32624 30 O 0.00140 -0.01232 0.32954 31 O -0.45383 0.00692 -0.67634 32 O 0.45531 0.00634 -0.67572 33 O -0.00189 -0.01438 -0.02083 34 O -0.01186 -0.00460 0.61859 35 O 0.02310 -0.02225 -0.09522 36 O -0.02384 -0.02262 -0.10114 37 O 0.00471 0.03463 0.01482 38 O -0.00470 -0.02262 -0.00609 39 O -0.01876 0.01404 0.00738 40 O 0.02007 0.01812 0.00575 41 O -0.11983 0.02133 -0.12233 42 O -0.02355 0.01793 0.01600 43 O 0.03416 0.00732 0.01113 44 O -0.00070 -0.00629 1.64132 45 O 0.00066 0.00127 1.63787 46 O 0.00040 0.00070 1.64152 47 Ru -0.00036 0.01322 1.63695 48 Ru 0.00097 0.00000 -2.52928 49 Ru -0.00153 -0.00205 0.16977 50 Ru 0.00828 0.00225 -0.35099 51 Ru 0.00265 -0.00736 0.01044 52 Ru 0.00359 -0.03016 0.00754 53 Ru 0.00868 -0.01763 -0.01992 54 Ru -0.00420 -0.01452 0.00363 55 Ru 0.00052 0.00818 1.68019 56 Ru -0.00192 -0.00194 -2.50385 57 Ru 0.00031 -0.03974 0.39932 58 Ru 0.00875 0.06242 -0.23499 59 Ru -0.00232 0.04190 -0.00132 60 Ru -0.00303 0.00130 0.02209 61 Ru -0.01474 0.02945 -0.04287 62 Ru 0.00076 -0.02273 1.64086 63 Ru -0.00126 -0.00207 -2.52072 64 Ru -0.00597 0.05298 0.42382 65 Ru 0.01130 -0.06142 -0.29321 66 Ru 0.00909 0.00207 -0.00400 67 Ru -0.00380 0.02626 0.01057 68 O -0.00472 -0.01312 -0.00224 69 Ni -0.01369 0.01542 0.01062 70 Ni 0.00047 -0.00154 -0.00705 71 O 0.01878 0.02000 0.01440 72 Ni -0.00454 -0.03140 -0.00912 73 O 0.15214 0.08481 0.19712 74 H 0.01298 0.01394 0.01671 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu O NiO O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.195342 0.002679 20.144280 ( 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 0.016245 0.107661 23.336359 ( 0.0000, 0.0000, 0.0000) 9 O 3.192627 0.007393 22.720858 ( 0.0000, 0.0000, 0.0000) 10 O 1.245009 1.571895 21.393037 ( 0.0000, 0.0000, 0.0000) 11 O 5.143092 1.571121 21.395853 ( 0.0000, 0.0000, 0.0000) 12 O 0.012414 0.065521 25.923394 ( 0.0000, 0.0000, 0.0000) 13 O 4.404487 1.483134 24.764510 ( 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 3.196399 3.117540 20.160410 ( 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 0.003501 3.073100 23.377556 ( 0.0000, 0.0000, 0.0000) 23 O 3.194592 3.102929 22.595400 ( 0.0000, 0.0000, 0.0000) 24 O 1.229150 4.673671 21.417435 ( 0.0000, 0.0000, 0.0000) 25 O 5.158461 4.674092 21.421207 ( 0.0000, 0.0000, 0.0000) 26 O -0.005293 3.044710 25.758597 ( 0.0000, 0.0000, 0.0000) 27 O 4.441776 4.648297 24.716606 ( 0.0000, 0.0000, 0.0000) 28 O 1.931740 4.676304 24.738082 ( 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 3.195713 6.224724 20.163121 ( 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 -0.000192 6.174245 23.409892 ( 0.0000, 0.0000, 0.0000) 38 O 3.195710 6.239067 22.585062 ( 0.0000, 0.0000, 0.0000) 39 O 1.241384 7.787843 21.431790 ( 0.0000, 0.0000, 0.0000) 40 O 5.148166 7.789468 21.431082 ( 0.0000, 0.0000, 0.0000) 41 O -0.147193 6.157882 26.023330 ( 0.0000, 0.0000, 0.0000) 42 O 4.425026 7.784327 24.738509 ( 0.0000, 0.0000, 0.0000) 43 O 1.989642 7.772636 24.761332 ( 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 -0.002761 0.021337 21.431317 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193087 1.520194 21.455938 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209534 -0.061216 25.111259 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.011283 1.455847 24.744086 ( 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 -0.004971 3.119547 21.416412 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194423 4.669432 21.419017 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.001473 4.637516 24.671838 ( 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 -0.003694 6.236237 21.462830 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193645 7.826409 21.460213 ( 0.0000, 0.0000, 0.0000) 68 O 3.214521 -0.046915 26.787502 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.200631 6.207850 24.548313 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.200790 3.110391 24.558502 ( 0.0000, 0.0000, 1.1000) 71 O 2.011800 1.492721 24.778704 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.017040 7.812456 24.690872 ( 0.0000, 0.0000, 1.1000) 73 O 0.724669 6.049226 27.177364 ( 0.0000, 0.0000, 0.0000) 74 H 0.145020 6.448501 27.857659 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:03:44 -3.53 +inf -524.076152 3 1 +6.5928 iter: 2 19:04:43 -2.73 -2.29 -527.783430 3 1 +3.6051 iter: 3 19:05:41 -2.96 -1.81 -523.618207 3 1 +6.0698 iter: 4 19:06:40 -3.78 -3.33 -523.620604 3 1 +6.0597 iter: 5 19:07:39 -4.04 -3.47 -523.621625 2 1 +6.0986 iter: 6 19:08:38 -4.99 -3.53 -523.621584 2 1 +6.0016 iter: 7 19:09:37 -4.89 -3.42 -523.619714 2 1 +6.0724 iter: 8 19:10:36 -5.55 -3.78 -523.619356 2 1 +6.0556 iter: 9 19:11:35 -5.73 -3.92 -523.619356 2 1 +6.0519 iter: 10 19:12:33 -5.85 -4.00 -523.619301 2 1 +6.0356 iter: 11 19:13:32 -6.50 -4.08 -523.619458 2 1 +6.0447 Converged after 11 iterations. Dipole moment: (-55.990695, -54.167733, 0.010896) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.042743) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012424) 1 O ( 0.000000, 0.000000, 0.028121) 2 O ( 0.000000, 0.000000, -0.021525) 3 O ( 0.000000, 0.000000, -0.021387) 4 O ( 0.000000, 0.000000, -0.021201) 5 O ( 0.000000, 0.000000, 0.006715) 6 O ( 0.000000, 0.000000, -0.000612) 7 O ( 0.000000, 0.000000, -0.001256) 8 O ( 0.000000, 0.000000, 0.039233) 9 O ( 0.000000, 0.000000, -0.010978) 10 O ( 0.000000, 0.000000, -0.000983) 11 O ( 0.000000, 0.000000, -0.001189) 12 O ( 0.000000, 0.000000, 0.259912) 13 O ( 0.000000, 0.000000, 0.049231) 14 O ( 0.000000, 0.000000, -0.004416) 15 O ( 0.000000, 0.000000, 0.027584) 16 O ( 0.000000, 0.000000, -0.023380) 17 O ( 0.000000, 0.000000, -0.023580) 18 O ( 0.000000, 0.000000, -0.005749) 19 O ( 0.000000, 0.000000, 0.011213) 20 O ( 0.000000, 0.000000, -0.001187) 21 O ( 0.000000, 0.000000, -0.001835) 22 O ( 0.000000, 0.000000, -0.023973) 23 O ( 0.000000, 0.000000, 0.075744) 24 O ( 0.000000, 0.000000, -0.002498) 25 O ( 0.000000, 0.000000, -0.000498) 26 O ( 0.000000, 0.000000, 0.061915) 27 O ( 0.000000, 0.000000, 0.081821) 28 O ( 0.000000, 0.000000, 0.060498) 29 O ( 0.000000, 0.000000, -0.019176) 30 O ( 0.000000, 0.000000, 0.026158) 31 O ( 0.000000, 0.000000, -0.026899) 32 O ( 0.000000, 0.000000, -0.026851) 33 O ( 0.000000, 0.000000, -0.005335) 34 O ( 0.000000, 0.000000, 0.002979) 35 O ( 0.000000, 0.000000, -0.000566) 36 O ( 0.000000, 0.000000, -0.001287) 37 O ( 0.000000, 0.000000, 0.022396) 38 O ( 0.000000, 0.000000, 0.061530) 39 O ( 0.000000, 0.000000, -0.000665) 40 O ( 0.000000, 0.000000, 0.000478) 41 O ( 0.000000, 0.000000, 0.048927) 42 O ( 0.000000, 0.000000, 0.040507) 43 O ( 0.000000, 0.000000, 0.045088) 44 O ( 0.000000, 0.000000, 0.163338) 45 O ( 0.000000, 0.000000, 0.165104) 46 O ( 0.000000, 0.000000, 0.163847) 47 Ru ( 0.000000, 0.000000, -0.362486) 48 Ru ( 0.000000, 0.000000, 0.664437) 49 Ru ( 0.000000, 0.000000, -0.102248) 50 Ru ( 0.000000, 0.000000, 0.109377) 51 Ru ( 0.000000, 0.000000, -0.243195) 52 Ru ( 0.000000, 0.000000, 0.047172) 53 Ru ( 0.000000, 0.000000, -0.001872) 54 Ru ( 0.000000, 0.000000, 0.828290) 55 Ru ( 0.000000, 0.000000, -0.260198) 56 Ru ( 0.000000, 0.000000, 0.664861) 57 Ru ( 0.000000, 0.000000, -0.106431) 58 Ru ( 0.000000, 0.000000, 0.005571) 59 Ru ( 0.000000, 0.000000, -0.090080) 60 Ru ( 0.000000, 0.000000, -0.030000) 61 Ru ( 0.000000, 0.000000, -0.289337) 62 Ru ( 0.000000, 0.000000, -0.393058) 63 Ru ( 0.000000, 0.000000, 0.662878) 64 Ru ( 0.000000, 0.000000, -0.096589) 65 Ru ( 0.000000, 0.000000, 0.069633) 66 Ru ( 0.000000, 0.000000, 0.073435) 67 Ru ( 0.000000, 0.000000, -0.128139) 68 O ( 0.000000, 0.000000, -0.011474) 69 Ni ( 0.000000, 0.000000, 1.078664) 70 Ni ( 0.000000, 0.000000, 1.178426) 71 O ( 0.000000, 0.000000, 0.044842) 72 Ni ( 0.000000, 0.000000, 1.023807) 73 O ( 0.000000, 0.000000, 0.007057) 74 H ( 0.000000, 0.000000, 0.000038) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +399.868890 Potential: -553.231459 External: +0.000000 XC: -394.588849 Entropy (-ST): -0.360926 Local: +24.512423 -------------------------- Free energy: -523.799921 Extrapolated: -523.619458 Dipole-layer corrected work functions: 5.632716, 5.599658 eV Spin contamination: 2.752459 electrons Fermi level: -5.61619 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -5.82060 0.32784 -5.56578 0.08911 0 341 -5.79205 0.32373 -5.51027 0.03577 0 342 -5.72030 0.29639 -5.46342 0.01500 0 343 -5.69676 0.27787 -5.46183 0.01455 1 340 -5.79322 0.32394 -5.53096 0.05129 1 341 -5.74524 0.30988 -5.48380 0.02204 1 342 -5.72570 0.29979 -5.45129 0.01188 1 343 -5.69217 0.27349 -5.38164 0.00303 No gap Forces in eV/Ang: 0 O -0.00052 0.00354 -0.32722 1 O 0.00052 -0.00177 0.36917 2 O -0.47753 -0.00945 -0.68400 3 O 0.47655 -0.01146 -0.68277 4 O 0.00015 0.00703 -0.00149 5 O -0.01136 0.01527 0.49607 6 O 0.00906 0.02832 -0.08877 7 O -0.00976 0.03103 -0.09660 8 O 0.01258 0.02309 -0.04460 9 O 0.00133 -0.01927 -0.05938 10 O 0.01771 0.00405 -0.00642 11 O -0.01774 0.00146 -0.00745 12 O 0.00278 0.05002 0.04638 13 O 0.03266 0.00490 0.00078 14 O -0.00186 0.00635 -0.31535 15 O -0.00046 0.02172 0.36277 16 O -0.48557 0.00571 -0.68012 17 O 0.48422 0.00600 -0.67921 18 O 0.00158 -0.00370 -0.00065 19 O -0.00452 0.05197 0.24579 20 O -0.05398 0.01164 -0.09166 21 O 0.05315 0.00869 -0.09804 22 O -0.00480 0.01821 0.00116 23 O -0.00345 0.01813 -0.03861 24 O 0.00330 0.00263 -0.00838 25 O -0.00112 0.00175 -0.01490 26 O -0.00587 -0.02346 -0.00133 27 O 0.03831 -0.01459 0.02017 28 O -0.01078 0.01934 0.02494 29 O -0.00545 -0.00242 -0.33689 30 O 0.00126 -0.01326 0.33094 31 O -0.45753 0.00704 -0.68305 32 O 0.45901 0.00648 -0.68252 33 O 0.00092 -0.00794 -0.01487 34 O -0.01271 -0.00351 0.61994 35 O 0.02057 -0.02100 -0.09924 36 O -0.02113 -0.02124 -0.10608 37 O -0.01127 0.03853 0.01506 38 O 0.00415 -0.01289 -0.02821 39 O -0.00908 0.01189 0.00175 40 O 0.00583 0.01302 0.00054 41 O -0.01084 -0.01792 -0.05691 42 O -0.00924 0.00361 0.01321 43 O 0.01267 -0.01002 0.00805 44 O -0.00071 -0.00694 1.63582 45 O 0.00067 0.00139 1.63389 46 O 0.00046 0.00126 1.63666 47 Ru -0.00037 0.01402 1.62525 48 Ru 0.00091 0.00042 -2.53290 49 Ru -0.00133 -0.00359 0.16864 50 Ru 0.00802 0.00398 -0.35590 51 Ru 0.00592 0.01922 -0.01580 52 Ru -0.00357 0.02710 -0.00742 53 Ru 0.00320 0.02874 -0.06216 54 Ru 0.00318 -0.00361 -0.01922 55 Ru 0.00062 0.00805 1.67080 56 Ru -0.00201 -0.00281 -2.50631 57 Ru 0.00063 -0.04300 0.36105 58 Ru 0.00819 0.06101 -0.24643 59 Ru 0.00569 -0.01502 -0.01121 60 Ru -0.00065 -0.00105 -0.02341 61 Ru 0.02617 -0.05528 0.03304 62 Ru 0.00074 -0.02319 1.62879 63 Ru -0.00121 -0.00155 -2.52523 64 Ru -0.00507 0.05634 0.40365 65 Ru 0.01045 -0.06156 -0.29714 66 Ru -0.00107 0.00488 -0.02775 67 Ru 0.00365 -0.02280 -0.02296 68 O -0.00393 -0.00035 0.04379 69 Ni -0.01303 0.00869 0.00301 70 Ni -0.01403 -0.00678 -0.00328 71 O -0.03334 0.03384 0.00854 72 Ni 0.00858 0.01361 0.00338 73 O 0.12938 0.02562 -0.02010 74 H 0.01065 0.10483 0.02971 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu O NiO O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.195336 0.002588 20.143993 ( 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 0.018308 0.112158 23.335688 ( 0.0000, 0.0000, 0.0000) 9 O 3.193218 0.006494 22.718285 ( 0.0000, 0.0000, 0.0000) 10 O 1.245896 1.571290 21.392211 ( 0.0000, 0.0000, 0.0000) 11 O 5.142951 1.570296 21.395181 ( 0.0000, 0.0000, 0.0000) 12 O 0.013319 0.068057 25.927993 ( 0.0000, 0.0000, 0.0000) 13 O 4.403591 1.480261 24.759223 ( 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 3.196476 3.118558 20.157793 ( 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 0.002643 3.076761 23.374815 ( 0.0000, 0.0000, 0.0000) 23 O 3.196022 3.104179 22.593749 ( 0.0000, 0.0000, 0.0000) 24 O 1.228074 4.674312 21.418956 ( 0.0000, 0.0000, 0.0000) 25 O 5.159502 4.674334 21.422224 ( 0.0000, 0.0000, 0.0000) 26 O -0.006247 3.044691 25.760260 ( 0.0000, 0.0000, 0.0000) 27 O 4.439117 4.648648 24.713101 ( 0.0000, 0.0000, 0.0000) 28 O 1.931333 4.680350 24.732294 ( 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 3.195567 6.223854 20.161249 ( 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 -0.000062 6.178435 23.410072 ( 0.0000, 0.0000, 0.0000) 38 O 3.195815 6.238515 22.583530 ( 0.0000, 0.0000, 0.0000) 39 O 1.240776 7.787962 21.433177 ( 0.0000, 0.0000, 0.0000) 40 O 5.148932 7.790057 21.432204 ( 0.0000, 0.0000, 0.0000) 41 O -0.150526 6.156386 26.019683 ( 0.0000, 0.0000, 0.0000) 42 O 4.423025 7.783716 24.740013 ( 0.0000, 0.0000, 0.0000) 43 O 1.992893 7.770742 24.762186 ( 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 -0.002522 0.021090 21.432737 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193489 1.520219 21.454451 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210082 -0.063211 25.112150 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.011892 1.456899 24.746306 ( 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 -0.004896 3.120273 21.415371 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194450 4.669232 21.418670 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000426 4.639355 24.671406 ( 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 -0.003637 6.236570 21.463833 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193589 7.826665 21.459878 ( 0.0000, 0.0000, 0.0000) 68 O 3.213641 -0.044764 26.787841 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.200027 6.208358 24.548643 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.200762 3.110469 24.556051 ( 0.0000, 0.0000, 1.1000) 71 O 2.013763 1.492173 24.775430 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.017071 7.810813 24.690721 ( 0.0000, 0.0000, 1.1000) 73 O 0.731359 6.050061 27.179881 ( 0.0000, 0.0000, 0.0000) 74 H 0.155454 6.467409 27.851117 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:16:03 -2.88 +inf -523.764795 3 1 +5.5303 iter: 2 19:17:02 -3.11 -2.53 -524.645930 3 1 +6.8209 iter: 3 19:18:01 -3.39 -2.10 -523.622163 3 1 +5.9847 iter: 4 19:18:59 -4.26 -3.18 -523.619041 3 1 +6.0559 iter: 5 19:19:58 -4.40 -3.36 -523.615899 3 1 +6.0644 iter: 6 19:20:57 -4.66 -3.54 -523.616082 3 1 +6.0890 iter: 7 19:21:55 -5.03 -3.54 -523.616470 2 1 +6.0133 iter: 8 19:22:54 -5.38 -3.38 -523.615706 2 1 +6.0747 iter: 9 19:23:53 -5.46 -3.65 -523.615685 2 1 +6.0719 iter: 10 19:24:51 -5.51 -3.73 -523.616298 2 1 +6.0787 iter: 11 19:25:50 -5.41 -3.76 -523.616493 2 1 +6.0427 iter: 12 19:26:48 -5.87 -3.62 -523.616488 2 1 +6.0795 iter: 13 19:27:47 -5.65 -3.80 -523.616104 2 1 +6.0599 iter: 14 19:28:46 -5.48 -3.91 -523.616147 2 1 +6.0640 iter: 15 19:29:45 -5.73 -4.01 -523.615985 2 1 +6.0479 iter: 16 19:30:43 -6.02 -3.93 -523.616446 2 1 +6.0751 iter: 17 19:31:42 -6.13 -3.92 -523.616191 2 1 +6.0650 iter: 18 19:32:40 -6.27 -4.10 -523.616312 2 1 +6.0655 Converged after 18 iterations. Dipole moment: (-55.830787, -54.401221, 0.004685) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.054706) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012579) 1 O ( 0.000000, 0.000000, 0.028164) 2 O ( 0.000000, 0.000000, -0.022038) 3 O ( 0.000000, 0.000000, -0.021892) 4 O ( 0.000000, 0.000000, -0.021251) 5 O ( 0.000000, 0.000000, 0.007052) 6 O ( 0.000000, 0.000000, -0.000582) 7 O ( 0.000000, 0.000000, -0.001261) 8 O ( 0.000000, 0.000000, 0.038033) 9 O ( 0.000000, 0.000000, -0.011807) 10 O ( 0.000000, 0.000000, -0.000872) 11 O ( 0.000000, 0.000000, -0.001076) 12 O ( 0.000000, 0.000000, 0.263377) 13 O ( 0.000000, 0.000000, 0.050054) 14 O ( 0.000000, 0.000000, -0.004835) 15 O ( 0.000000, 0.000000, 0.027696) 16 O ( 0.000000, 0.000000, -0.023953) 17 O ( 0.000000, 0.000000, -0.024137) 18 O ( 0.000000, 0.000000, -0.005758) 19 O ( 0.000000, 0.000000, 0.011278) 20 O ( 0.000000, 0.000000, -0.001120) 21 O ( 0.000000, 0.000000, -0.001804) 22 O ( 0.000000, 0.000000, -0.024056) 23 O ( 0.000000, 0.000000, 0.075455) 24 O ( 0.000000, 0.000000, -0.002395) 25 O ( 0.000000, 0.000000, -0.000333) 26 O ( 0.000000, 0.000000, 0.061364) 27 O ( 0.000000, 0.000000, 0.083552) 28 O ( 0.000000, 0.000000, 0.062532) 29 O ( 0.000000, 0.000000, -0.019534) 30 O ( 0.000000, 0.000000, 0.026278) 31 O ( 0.000000, 0.000000, -0.027310) 32 O ( 0.000000, 0.000000, -0.027257) 33 O ( 0.000000, 0.000000, -0.005281) 34 O ( 0.000000, 0.000000, 0.003155) 35 O ( 0.000000, 0.000000, -0.000516) 36 O ( 0.000000, 0.000000, -0.001266) 37 O ( 0.000000, 0.000000, 0.022779) 38 O ( 0.000000, 0.000000, 0.060450) 39 O ( 0.000000, 0.000000, -0.000663) 40 O ( 0.000000, 0.000000, 0.000475) 41 O ( 0.000000, 0.000000, 0.048002) 42 O ( 0.000000, 0.000000, 0.040095) 43 O ( 0.000000, 0.000000, 0.044667) 44 O ( 0.000000, 0.000000, 0.163321) 45 O ( 0.000000, 0.000000, 0.164861) 46 O ( 0.000000, 0.000000, 0.163994) 47 Ru ( 0.000000, 0.000000, -0.364983) 48 Ru ( 0.000000, 0.000000, 0.664925) 49 Ru ( 0.000000, 0.000000, -0.101490) 50 Ru ( 0.000000, 0.000000, 0.111198) 51 Ru ( 0.000000, 0.000000, -0.248636) 52 Ru ( 0.000000, 0.000000, 0.047728) 53 Ru ( 0.000000, 0.000000, 0.000620) 54 Ru ( 0.000000, 0.000000, 0.843594) 55 Ru ( 0.000000, 0.000000, -0.268024) 56 Ru ( 0.000000, 0.000000, 0.667396) 57 Ru ( 0.000000, 0.000000, -0.106422) 58 Ru ( 0.000000, 0.000000, 0.004058) 59 Ru ( 0.000000, 0.000000, -0.087008) 60 Ru ( 0.000000, 0.000000, -0.033358) 61 Ru ( 0.000000, 0.000000, -0.293312) 62 Ru ( 0.000000, 0.000000, -0.396758) 63 Ru ( 0.000000, 0.000000, 0.663865) 64 Ru ( 0.000000, 0.000000, -0.096155) 65 Ru ( 0.000000, 0.000000, 0.069858) 66 Ru ( 0.000000, 0.000000, 0.076742) 67 Ru ( 0.000000, 0.000000, -0.132138) 68 O ( 0.000000, 0.000000, -0.010490) 69 Ni ( 0.000000, 0.000000, 1.072575) 70 Ni ( 0.000000, 0.000000, 1.185490) 71 O ( 0.000000, 0.000000, 0.045703) 72 Ni ( 0.000000, 0.000000, 1.032497) 73 O ( 0.000000, 0.000000, 0.006560) 74 H ( 0.000000, 0.000000, 0.000032) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +399.616864 Potential: -553.023699 External: +0.000000 XC: -394.534900 Entropy (-ST): -0.359887 Local: +24.505366 -------------------------- Free energy: -523.796256 Extrapolated: -523.616312 Dipole-layer corrected work functions: 5.632390, 5.618177 eV Spin contamination: 2.783695 electrons Fermi level: -5.62528 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -5.82832 0.32769 -5.57473 0.08893 0 341 -5.79990 0.32349 -5.51761 0.03467 0 342 -5.73189 0.29799 -5.47169 0.01476 0 343 -5.70606 0.27806 -5.46962 0.01419 1 340 -5.80552 0.32451 -5.53956 0.05086 1 341 -5.75423 0.30983 -5.49154 0.02149 1 342 -5.73494 0.29988 -5.45883 0.01153 1 343 -5.70233 0.27453 -5.39028 0.00300 No gap Forces in eV/Ang: 0 O -0.00037 0.00271 -0.32297 1 O 0.00063 -0.00086 0.36763 2 O -0.47580 -0.00898 -0.68261 3 O 0.47482 -0.01106 -0.68131 4 O -0.00064 -0.00231 -0.00757 5 O -0.01102 0.00648 0.51682 6 O 0.00935 0.02720 -0.08650 7 O -0.01017 0.03024 -0.09463 8 O 0.00065 -0.06546 0.02911 9 O -0.00391 0.00498 0.00782 10 O -0.00380 0.04167 -0.00276 11 O 0.00100 0.03464 -0.00859 12 O -0.00629 -0.00557 -0.05835 13 O 0.05815 0.02031 0.04301 14 O -0.00141 0.00482 -0.31028 15 O -0.00051 0.02018 0.36487 16 O -0.48354 0.00553 -0.67866 17 O 0.48213 0.00594 -0.67769 18 O 0.00208 -0.02119 0.09686 19 O -0.00262 0.05461 0.24010 20 O -0.04975 0.01290 -0.09247 21 O 0.04872 0.00938 -0.09834 22 O 0.00384 -0.05552 0.09678 23 O -0.02538 -0.03109 -0.04732 24 O 0.04559 0.00721 -0.02711 25 O -0.03987 0.02264 -0.03155 26 O -0.00248 0.02602 -0.07153 27 O 0.09108 -0.02018 0.05881 28 O -0.06746 -0.09886 0.10311 29 O -0.00597 -0.00078 -0.33288 30 O 0.00144 -0.01204 0.33180 31 O -0.45669 0.00670 -0.68123 32 O 0.45815 0.00608 -0.68053 33 O 0.00499 0.01356 0.06043 34 O -0.01246 -0.00257 0.63377 35 O 0.02087 -0.02084 -0.09730 36 O -0.02164 -0.02087 -0.10414 37 O -0.02643 -0.01449 -0.00528 38 O 0.00893 0.01629 -0.00216 39 O 0.01443 0.00397 -0.01217 40 O -0.02696 -0.00736 -0.01023 41 O 0.26241 -0.02738 0.37386 42 O 0.10584 0.00870 -0.01758 43 O -0.14439 0.04650 -0.01576 44 O -0.00076 -0.00714 1.63999 45 O 0.00064 0.00086 1.63633 46 O 0.00042 0.00187 1.63938 47 Ru -0.00037 0.01287 1.63517 48 Ru 0.00086 0.00234 -2.53554 49 Ru -0.00147 -0.00375 0.16263 50 Ru 0.00807 0.00223 -0.35789 51 Ru 0.00919 0.05534 -0.04583 52 Ru -0.00436 0.05570 -0.00775 53 Ru -0.00715 0.10195 -0.06646 54 Ru 0.00790 -0.02148 -0.03939 55 Ru 0.00059 0.00762 1.67761 56 Ru -0.00189 -0.00376 -2.51076 57 Ru 0.00038 -0.04086 0.33354 58 Ru 0.00789 0.06162 -0.24656 59 Ru 0.00827 -0.05561 -0.00177 60 Ru -0.00159 0.00692 -0.05206 61 Ru 0.04157 -0.08199 0.02243 62 Ru 0.00073 -0.02169 1.63833 63 Ru -0.00109 -0.00272 -2.52801 64 Ru -0.00498 0.05269 0.38671 65 Ru 0.01033 -0.05923 -0.29288 66 Ru -0.00520 0.00858 -0.04096 67 Ru 0.00516 -0.05960 -0.04396 68 O 0.00235 -0.01377 0.04376 69 Ni -0.00428 -0.00781 -0.00364 70 Ni -0.02560 -0.01853 0.01441 71 O -0.07507 0.02011 0.03828 72 Ni 0.01637 0.07177 0.02180 73 O -0.17379 -0.13232 -0.39512 74 H -0.02755 0.08656 0.06721 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu O NiO O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.195309 0.002642 20.144096 ( 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 0.017040 0.109166 23.335559 ( 0.0000, 0.0000, 0.0000) 9 O 3.192786 0.007051 22.719899 ( 0.0000, 0.0000, 0.0000) 10 O 1.245365 1.571957 21.392799 ( 0.0000, 0.0000, 0.0000) 11 O 5.142950 1.571064 21.395633 ( 0.0000, 0.0000, 0.0000) 12 O 0.012647 0.066314 25.924886 ( 0.0000, 0.0000, 0.0000) 13 O 4.404679 1.482303 24.762876 ( 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 3.196447 3.117668 20.160098 ( 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 0.003157 3.073614 23.377134 ( 0.0000, 0.0000, 0.0000) 23 O 3.194913 3.103184 22.594803 ( 0.0000, 0.0000, 0.0000) 24 O 1.228969 4.673928 21.417882 ( 0.0000, 0.0000, 0.0000) 25 O 5.158665 4.674226 21.421399 ( 0.0000, 0.0000, 0.0000) 26 O -0.005694 3.044987 25.758588 ( 0.0000, 0.0000, 0.0000) 27 O 4.441315 4.648408 24.715565 ( 0.0000, 0.0000, 0.0000) 28 O 1.931419 4.677426 24.736472 ( 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 3.195685 6.224560 20.162779 ( 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 -0.000373 6.175408 23.409982 ( 0.0000, 0.0000, 0.0000) 38 O 3.195784 6.239025 22.584392 ( 0.0000, 0.0000, 0.0000) 39 O 1.241130 7.787978 21.432231 ( 0.0000, 0.0000, 0.0000) 40 O 5.148385 7.789734 21.431395 ( 0.0000, 0.0000, 0.0000) 41 O -0.148149 6.157620 26.022466 ( 0.0000, 0.0000, 0.0000) 42 O 4.424916 7.783985 24.738893 ( 0.0000, 0.0000, 0.0000) 43 O 1.990023 7.771931 24.761372 ( 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 -0.002643 0.021500 21.431458 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193209 1.520211 21.455552 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209792 -0.061542 25.111219 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.011418 1.455986 24.744551 ( 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 -0.004919 3.119774 21.416263 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194455 4.669433 21.418890 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.001051 4.637730 24.671679 ( 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 -0.003709 6.236373 21.462951 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193645 7.826462 21.460009 ( 0.0000, 0.0000, 0.0000) 68 O 3.214156 -0.046209 26.787397 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.200267 6.208117 24.548290 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.200634 3.110303 24.557619 ( 0.0000, 0.0000, 1.1000) 71 O 2.011883 1.492961 24.777732 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.017145 7.812272 24.690748 ( 0.0000, 0.0000, 1.1000) 73 O 0.727000 6.049626 27.178135 ( 0.0000, 0.0000, 0.0000) 74 H 0.148324 6.455402 27.856033 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:35:12 -2.96 +inf -525.022096 3 1 +3.4477 iter: 2 19:36:11 -2.25 -2.06 -538.121122 3 1 +3.0886 iter: 3 19:37:10 -2.47 -1.52 -523.628939 3 1 +4.4605 iter: 4 19:38:08 -3.41 -2.65 -523.573013 3 1 +4.9400 iter: 5 19:39:07 -3.89 -2.85 -523.555215 3 1 +5.2079 iter: 6 19:40:06 -4.22 -3.07 -523.558945 3 1 +5.5520 iter: 7 19:41:05 -4.30 -3.02 -523.550409 2 1 +5.4228 iter: 8 19:42:04 -4.00 -3.24 -523.591510 2 1 +5.8293 iter: 9 19:43:02 -3.81 -3.10 -523.629082 3 1 +6.1673 iter: 10 19:44:01 -3.70 -3.05 -523.626182 3 1 +6.3081 iter: 11 19:45:00 -4.67 -3.20 -523.630430 3 1 +6.3001 iter: 12 19:45:59 -4.55 -3.14 -523.624619 3 1 +6.0762 iter: 13 19:46:58 -4.81 -3.24 -523.626873 3 1 +6.2585 iter: 14 19:47:56 -5.19 -3.16 -523.622638 2 1 +6.2029 iter: 15 19:48:55 -5.25 -3.30 -523.620370 2 1 +6.1667 iter: 16 19:49:53 -5.21 -3.45 -523.618479 2 1 +6.1250 iter: 17 19:50:52 -5.63 -3.68 -523.619024 2 1 +6.1381 iter: 18 19:51:51 -5.28 -3.71 -523.619378 3 1 +6.0618 iter: 19 19:52:49 -5.48 -3.60 -523.618298 2 1 +6.0992 iter: 20 19:53:48 -5.62 -3.72 -523.618332 2 1 +6.1185 iter: 21 19:54:47 -6.01 -3.80 -523.618379 2 1 +6.0963 iter: 22 19:55:46 -5.43 -3.85 -523.618768 2 1 +6.0552 iter: 23 19:56:44 -6.33 -3.83 -523.618906 2 1 +6.0641 iter: 24 19:57:43 -6.31 -3.85 -523.618918 2 1 +6.0496 iter: 25 19:58:42 -6.81 -3.81 -523.618942 2 1 +6.0475 iter: 26 19:59:40 -6.64 -3.82 -523.619060 2 1 +6.0448 iter: 27 20:00:39 -5.89 -3.86 -523.619324 2 1 +6.0655 iter: 28 20:01:38 -6.40 -3.88 -523.618891 2 1 +6.0420 iter: 29 20:02:37 -5.90 -4.00 -523.619494 2 1 +6.0691 iter: 30 20:03:35 -6.41 -3.84 -523.619190 2 1 +6.0617 iter: 31 20:04:34 -6.37 -4.01 -523.619167 2 1 +6.0556 Converged after 31 iterations. Dipole moment: (-55.942563, -54.276529, 0.008086) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.048390) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012240) 1 O ( 0.000000, 0.000000, 0.028283) 2 O ( 0.000000, 0.000000, -0.021082) 3 O ( 0.000000, 0.000000, -0.020943) 4 O ( 0.000000, 0.000000, -0.021567) 5 O ( 0.000000, 0.000000, 0.006769) 6 O ( 0.000000, 0.000000, -0.000487) 7 O ( 0.000000, 0.000000, -0.001144) 8 O ( 0.000000, 0.000000, 0.038463) 9 O ( 0.000000, 0.000000, -0.012456) 10 O ( 0.000000, 0.000000, -0.001035) 11 O ( 0.000000, 0.000000, -0.001226) 12 O ( 0.000000, 0.000000, 0.260643) 13 O ( 0.000000, 0.000000, 0.049460) 14 O ( 0.000000, 0.000000, -0.004543) 15 O ( 0.000000, 0.000000, 0.027694) 16 O ( 0.000000, 0.000000, -0.023168) 17 O ( 0.000000, 0.000000, -0.023366) 18 O ( 0.000000, 0.000000, -0.005760) 19 O ( 0.000000, 0.000000, 0.011103) 20 O ( 0.000000, 0.000000, -0.001104) 21 O ( 0.000000, 0.000000, -0.001769) 22 O ( 0.000000, 0.000000, -0.024302) 23 O ( 0.000000, 0.000000, 0.075512) 24 O ( 0.000000, 0.000000, -0.002349) 25 O ( 0.000000, 0.000000, -0.000287) 26 O ( 0.000000, 0.000000, 0.060732) 27 O ( 0.000000, 0.000000, 0.082933) 28 O ( 0.000000, 0.000000, 0.061377) 29 O ( 0.000000, 0.000000, -0.019394) 30 O ( 0.000000, 0.000000, 0.026229) 31 O ( 0.000000, 0.000000, -0.026405) 32 O ( 0.000000, 0.000000, -0.026360) 33 O ( 0.000000, 0.000000, -0.005287) 34 O ( 0.000000, 0.000000, 0.002798) 35 O ( 0.000000, 0.000000, -0.000428) 36 O ( 0.000000, 0.000000, -0.001161) 37 O ( 0.000000, 0.000000, 0.022515) 38 O ( 0.000000, 0.000000, 0.060897) 39 O ( 0.000000, 0.000000, -0.000645) 40 O ( 0.000000, 0.000000, 0.000500) 41 O ( 0.000000, 0.000000, 0.048197) 42 O ( 0.000000, 0.000000, 0.040385) 43 O ( 0.000000, 0.000000, 0.045006) 44 O ( 0.000000, 0.000000, 0.162776) 45 O ( 0.000000, 0.000000, 0.164558) 46 O ( 0.000000, 0.000000, 0.163313) 47 Ru ( 0.000000, 0.000000, -0.351937) 48 Ru ( 0.000000, 0.000000, 0.664142) 49 Ru ( 0.000000, 0.000000, -0.097286) 50 Ru ( 0.000000, 0.000000, 0.110312) 51 Ru ( 0.000000, 0.000000, -0.247739) 52 Ru ( 0.000000, 0.000000, 0.040984) 53 Ru ( 0.000000, 0.000000, -0.001176) 54 Ru ( 0.000000, 0.000000, 0.836076) 55 Ru ( 0.000000, 0.000000, -0.258512) 56 Ru ( 0.000000, 0.000000, 0.664256) 57 Ru ( 0.000000, 0.000000, -0.105275) 58 Ru ( 0.000000, 0.000000, 0.002007) 59 Ru ( 0.000000, 0.000000, -0.089749) 60 Ru ( 0.000000, 0.000000, -0.027675) 61 Ru ( 0.000000, 0.000000, -0.297868) 62 Ru ( 0.000000, 0.000000, -0.387839) 63 Ru ( 0.000000, 0.000000, 0.659694) 64 Ru ( 0.000000, 0.000000, -0.093851) 65 Ru ( 0.000000, 0.000000, 0.066860) 66 Ru ( 0.000000, 0.000000, 0.081138) 67 Ru ( 0.000000, 0.000000, -0.139136) 68 O ( 0.000000, 0.000000, -0.010996) 69 Ni ( 0.000000, 0.000000, 1.078795) 70 Ni ( 0.000000, 0.000000, 1.178756) 71 O ( 0.000000, 0.000000, 0.045149) 72 Ni ( 0.000000, 0.000000, 1.023595) 73 O ( 0.000000, 0.000000, 0.006787) 74 H ( 0.000000, 0.000000, 0.000041) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +399.939328 Potential: -553.339271 External: +0.000000 XC: -394.554482 Entropy (-ST): -0.361075 Local: +24.515795 -------------------------- Free energy: -523.799704 Extrapolated: -523.619167 Dipole-layer corrected work functions: 5.631521, 5.606990 eV Spin contamination: 2.749185 electrons Fermi level: -5.61926 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -5.82350 0.32782 -5.56991 0.09051 0 341 -5.79572 0.32384 -5.51356 0.03592 0 342 -5.72395 0.29677 -5.46639 0.01497 0 343 -5.69999 0.27802 -5.46370 0.01422 1 340 -5.79733 0.32413 -5.53446 0.05166 1 341 -5.74830 0.30988 -5.48683 0.02203 1 342 -5.72904 0.29996 -5.45345 0.01167 1 343 -5.69520 0.27346 -5.38432 0.00301 No gap Forces in eV/Ang: 0 O -0.00062 0.00213 -0.31789 1 O 0.00063 -0.00021 0.36731 2 O -0.47502 -0.00888 -0.67911 3 O 0.47406 -0.01089 -0.67783 4 O -0.00058 0.00081 0.00091 5 O -0.01188 0.01438 0.51233 6 O 0.00839 0.02837 -0.08373 7 O -0.00915 0.03128 -0.09186 8 O -0.00356 -0.04074 0.00592 9 O -0.00269 0.00581 0.01860 10 O -0.00078 0.02433 0.00773 11 O -0.00627 0.02244 0.00505 12 O -0.00666 -0.01239 -0.03307 13 O 0.03948 0.03645 0.03831 14 O -0.00152 0.00634 -0.30756 15 O -0.00052 0.01888 0.36604 16 O -0.48477 0.00615 -0.67621 17 O 0.48336 0.00650 -0.67525 18 O 0.00162 -0.01764 0.06730 19 O -0.00404 0.05350 0.24462 20 O -0.05401 0.01165 -0.08340 21 O 0.05304 0.00858 -0.08943 22 O 0.00401 -0.05126 0.06994 23 O -0.01611 -0.01981 -0.01178 24 O 0.02982 0.00251 -0.01366 25 O -0.02577 0.00984 -0.01555 26 O -0.00346 0.00734 -0.04042 27 O 0.07105 -0.01210 0.03879 28 O -0.02739 -0.06951 0.05550 29 O -0.00564 -0.00108 -0.32817 30 O 0.00142 -0.01185 0.33231 31 O -0.45716 0.00606 -0.67860 32 O 0.45862 0.00545 -0.67796 33 O 0.00154 0.00972 0.04228 34 O -0.01168 -0.00490 0.63166 35 O 0.02117 -0.02121 -0.09633 36 O -0.02184 -0.02152 -0.10286 37 O -0.00897 -0.02614 0.00228 38 O 0.00155 0.00573 0.02005 39 O 0.00807 0.00733 -0.00581 40 O -0.01690 0.00048 -0.00651 41 O 0.12621 0.00342 0.19033 42 O 0.05422 -0.00934 -0.00798 43 O -0.08417 0.02214 -0.00708 44 O -0.00066 -0.00371 1.64237 45 O 0.00059 -0.00183 1.63873 46 O 0.00042 0.00119 1.64265 47 Ru -0.00034 0.01396 1.63733 48 Ru 0.00093 -0.00032 -2.53594 49 Ru -0.00141 -0.00240 0.16719 50 Ru 0.00797 0.00294 -0.35545 51 Ru 0.00606 0.01943 -0.01154 52 Ru -0.00038 0.01582 -0.01102 53 Ru -0.00109 0.02518 -0.05028 54 Ru 0.00435 0.00006 -0.00202 55 Ru 0.00057 0.00726 1.67986 56 Ru -0.00194 -0.00528 -2.50668 57 Ru 0.00078 -0.04209 0.36264 58 Ru 0.00818 0.06110 -0.23996 59 Ru 0.00289 -0.01084 -0.00994 60 Ru -0.00159 -0.00082 -0.01901 61 Ru 0.00522 -0.01344 -0.00776 62 Ru 0.00063 -0.02241 1.63962 63 Ru -0.00122 0.00150 -2.52426 64 Ru -0.00540 0.05360 0.40393 65 Ru 0.01069 -0.06027 -0.29299 66 Ru 0.00126 0.00984 -0.01457 67 Ru 0.00091 -0.01387 -0.01447 68 O 0.00249 -0.02872 0.04578 69 Ni -0.00353 0.00358 -0.00571 70 Ni -0.01346 -0.00635 0.00142 71 O -0.04964 0.02601 0.03295 72 Ni 0.00468 0.01708 0.00755 73 O -0.07549 -0.08551 -0.19796 74 H -0.02847 0.00008 0.04598 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu O NiO O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.195245 0.002833 20.144486 ( 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 0.013882 0.101615 23.335190 ( 0.0000, 0.0000, 0.0000) 9 O 3.191733 0.008341 22.723909 ( 0.0000, 0.0000, 0.0000) 10 O 1.244011 1.573483 21.394535 ( 0.0000, 0.0000, 0.0000) 11 O 5.142775 1.572956 21.397136 ( 0.0000, 0.0000, 0.0000) 12 O 0.010835 0.061949 25.916722 ( 0.0000, 0.0000, 0.0000) 13 O 4.407380 1.488044 24.771891 ( 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 3.196418 3.115286 20.165661 ( 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 0.004461 3.065518 23.382605 ( 0.0000, 0.0000, 0.0000) 23 O 3.192268 3.100812 22.597456 ( 0.0000, 0.0000, 0.0000) 24 O 1.231153 4.673055 21.415537 ( 0.0000, 0.0000, 0.0000) 25 O 5.156476 4.673926 21.419658 ( 0.0000, 0.0000, 0.0000) 26 O -0.004217 3.045394 25.754360 ( 0.0000, 0.0000, 0.0000) 27 O 4.447237 4.648096 24.721627 ( 0.0000, 0.0000, 0.0000) 28 O 1.932289 4.670665 24.746602 ( 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 3.195923 6.226347 20.166306 ( 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 -0.000917 6.167756 23.410240 ( 0.0000, 0.0000, 0.0000) 38 O 3.195596 6.240096 22.587093 ( 0.0000, 0.0000, 0.0000) 39 O 1.242093 7.788155 21.429931 ( 0.0000, 0.0000, 0.0000) 40 O 5.146897 7.789059 21.429350 ( 0.0000, 0.0000, 0.0000) 41 O -0.142582 6.161247 26.028416 ( 0.0000, 0.0000, 0.0000) 42 O 4.428912 7.784043 24.736098 ( 0.0000, 0.0000, 0.0000) 43 O 1.983640 7.774181 24.759391 ( 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 -0.002929 0.022058 21.428941 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192586 1.519768 21.457816 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209342 -0.059437 25.108878 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.010326 1.453879 24.740343 ( 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 -0.005104 3.119151 21.418172 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194482 4.669768 21.419703 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.004442 4.634843 24.672047 ( 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 -0.003782 6.236077 21.461218 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193711 7.826475 21.460557 ( 0.0000, 0.0000, 0.0000) 68 O 3.215430 -0.050359 26.786649 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.200829 6.207946 24.547285 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.200491 3.110404 24.560950 ( 0.0000, 0.0000, 1.1000) 71 O 2.007407 1.495527 24.783582 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.017228 7.814665 24.690906 ( 0.0000, 0.0000, 1.1000) 73 O 0.716613 6.049154 27.173538 ( 0.0000, 0.0000, 0.0000) 74 H 0.129744 6.424853 27.868609 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 20:07:05 -2.41 +inf -524.575375 3 1 +3.7870 iter: 2 20:08:04 -2.31 -2.16 -533.225359 3 1 +4.3715 iter: 3 20:09:02 -2.57 -1.60 -523.638895 3 1 +4.7711 iter: 4 20:10:01 -3.42 -2.68 -523.595213 3 1 +5.1421 iter: 5 20:11:00 -3.86 -2.84 -523.574259 2 1 +5.4571 iter: 6 20:11:59 -4.30 -3.12 -523.565338 2 1 +5.4630 iter: 7 20:12:57 -4.04 -3.17 -523.602175 3 1 +5.7743 iter: 8 20:13:56 -3.50 -3.24 -523.624905 3 1 +6.0702 iter: 9 20:14:55 -4.45 -3.13 -523.625793 3 1 +6.0248 iter: 10 20:15:53 -4.85 -3.18 -523.624612 3 1 +5.9263 iter: 11 20:16:52 -4.81 -3.14 -523.622756 3 1 +6.0043 iter: 12 20:17:51 -4.75 -3.24 -523.620250 3 1 +5.9763 iter: 13 20:18:49 -5.22 -3.30 -523.619450 2 1 +5.9772 iter: 14 20:19:48 -4.74 -3.32 -523.629204 3 1 +5.7318 iter: 15 20:20:47 -4.95 -3.00 -523.616598 2 1 +5.9225 iter: 16 20:21:45 -5.00 -3.51 -523.616479 2 1 +5.8994 iter: 17 20:22:44 -4.90 -3.48 -523.616892 2 1 +5.8536 iter: 18 20:23:43 -4.61 -3.37 -523.615574 2 1 +5.9316 iter: 19 20:24:41 -4.83 -3.33 -523.615268 2 1 +5.9173 iter: 20 20:25:40 -4.78 -3.74 -523.615572 2 1 +5.8886 iter: 21 20:26:38 -5.42 -3.63 -523.616186 2 1 +5.9480 iter: 22 20:27:37 -5.57 -3.66 -523.615236 2 1 +5.9089 iter: 23 20:28:35 -6.01 -3.85 -523.615265 2 1 +5.9193 iter: 24 20:29:34 -6.18 -3.95 -523.615327 2 1 +5.9248 iter: 25 20:30:33 -5.92 -3.98 -523.615742 2 1 +5.9505 iter: 26 20:31:31 -6.09 -3.94 -523.615405 2 1 +5.9160 iter: 27 20:32:30 -6.11 -3.82 -523.615559 2 1 +5.9435 iter: 28 20:33:28 -6.39 -4.14 -523.615566 2 1 +5.9451 Converged after 28 iterations. Dipole moment: (-56.176506, -53.723577, 0.017342) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.939324) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.013212) 1 O ( 0.000000, 0.000000, 0.027943) 2 O ( 0.000000, 0.000000, -0.022599) 3 O ( 0.000000, 0.000000, -0.022455) 4 O ( 0.000000, 0.000000, -0.021693) 5 O ( 0.000000, 0.000000, 0.006952) 6 O ( 0.000000, 0.000000, -0.000667) 7 O ( 0.000000, 0.000000, -0.001280) 8 O ( 0.000000, 0.000000, 0.039395) 9 O ( 0.000000, 0.000000, -0.010997) 10 O ( 0.000000, 0.000000, -0.001421) 11 O ( 0.000000, 0.000000, -0.001545) 12 O ( 0.000000, 0.000000, 0.252382) 13 O ( 0.000000, 0.000000, 0.048370) 14 O ( 0.000000, 0.000000, -0.004647) 15 O ( 0.000000, 0.000000, 0.027319) 16 O ( 0.000000, 0.000000, -0.024100) 17 O ( 0.000000, 0.000000, -0.024324) 18 O ( 0.000000, 0.000000, -0.005836) 19 O ( 0.000000, 0.000000, 0.011610) 20 O ( 0.000000, 0.000000, -0.001356) 21 O ( 0.000000, 0.000000, -0.001984) 22 O ( 0.000000, 0.000000, -0.024377) 23 O ( 0.000000, 0.000000, 0.075579) 24 O ( 0.000000, 0.000000, -0.002832) 25 O ( 0.000000, 0.000000, -0.000772) 26 O ( 0.000000, 0.000000, 0.062255) 27 O ( 0.000000, 0.000000, 0.081229) 28 O ( 0.000000, 0.000000, 0.059082) 29 O ( 0.000000, 0.000000, -0.019665) 30 O ( 0.000000, 0.000000, 0.026237) 31 O ( 0.000000, 0.000000, -0.027708) 32 O ( 0.000000, 0.000000, -0.027677) 33 O ( 0.000000, 0.000000, -0.005442) 34 O ( 0.000000, 0.000000, 0.003282) 35 O ( 0.000000, 0.000000, -0.000651) 36 O ( 0.000000, 0.000000, -0.001364) 37 O ( 0.000000, 0.000000, 0.021245) 38 O ( 0.000000, 0.000000, 0.062152) 39 O ( 0.000000, 0.000000, -0.000942) 40 O ( 0.000000, 0.000000, 0.000253) 41 O ( 0.000000, 0.000000, 0.048541) 42 O ( 0.000000, 0.000000, 0.041566) 43 O ( 0.000000, 0.000000, 0.046304) 44 O ( 0.000000, 0.000000, 0.162909) 45 O ( 0.000000, 0.000000, 0.164992) 46 O ( 0.000000, 0.000000, 0.164178) 47 Ru ( 0.000000, 0.000000, -0.376788) 48 Ru ( 0.000000, 0.000000, 0.662134) 49 Ru ( 0.000000, 0.000000, -0.101658) 50 Ru ( 0.000000, 0.000000, 0.114178) 51 Ru ( 0.000000, 0.000000, -0.243852) 52 Ru ( 0.000000, 0.000000, 0.041119) 53 Ru ( 0.000000, 0.000000, -0.005357) 54 Ru ( 0.000000, 0.000000, 0.810021) 55 Ru ( 0.000000, 0.000000, -0.272508) 56 Ru ( 0.000000, 0.000000, 0.669679) 57 Ru ( 0.000000, 0.000000, -0.109213) 58 Ru ( 0.000000, 0.000000, 0.007696) 59 Ru ( 0.000000, 0.000000, -0.100024) 60 Ru ( 0.000000, 0.000000, -0.024941) 61 Ru ( 0.000000, 0.000000, -0.289214) 62 Ru ( 0.000000, 0.000000, -0.399902) 63 Ru ( 0.000000, 0.000000, 0.667199) 64 Ru ( 0.000000, 0.000000, -0.097443) 65 Ru ( 0.000000, 0.000000, 0.068864) 66 Ru ( 0.000000, 0.000000, 0.071647) 67 Ru ( 0.000000, 0.000000, -0.133789) 68 O ( 0.000000, 0.000000, -0.012567) 69 Ni ( 0.000000, 0.000000, 1.096758) 70 Ni ( 0.000000, 0.000000, 1.172053) 71 O ( 0.000000, 0.000000, 0.044264) 72 Ni ( 0.000000, 0.000000, 1.002566) 73 O ( 0.000000, 0.000000, 0.007195) 74 H ( 0.000000, 0.000000, 0.000065) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +399.605889 Potential: -552.967173 External: +0.000000 XC: -394.600610 Entropy (-ST): -0.361160 Local: +24.526908 -------------------------- Free energy: -523.796147 Extrapolated: -523.615566 Dipole-layer corrected work functions: 5.630867, 5.578252 eV Spin contamination: 2.820468 electrons Fermi level: -5.60456 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -5.81186 0.32814 -5.55555 0.09095 0 341 -5.78034 0.32371 -5.50141 0.03758 0 342 -5.70518 0.29403 -5.45340 0.01546 0 343 -5.68486 0.27762 -5.45052 0.01463 1 340 -5.77687 0.32304 -5.52093 0.05269 1 341 -5.73306 0.30963 -5.47422 0.02290 1 342 -5.71288 0.29906 -5.44039 0.01205 1 343 -5.67821 0.27117 -5.37234 0.00317 No gap Forces in eV/Ang: 0 O -0.00063 0.00545 -0.31915 1 O 0.00053 0.00462 0.36558 2 O -0.47322 -0.01119 -0.67755 3 O 0.47218 -0.01312 -0.67633 4 O 0.00035 0.01100 -0.00298 5 O -0.01181 0.03066 0.49298 6 O 0.00866 0.03137 -0.08617 7 O -0.00934 0.03406 -0.09394 8 O -0.00237 0.01508 -0.03196 9 O 0.00203 -0.00696 -0.00193 10 O 0.01545 -0.02534 -0.00553 11 O -0.00696 -0.02501 -0.00244 12 O 0.00892 0.01511 0.05059 13 O -0.04097 -0.00705 0.00116 14 O -0.00160 0.00933 -0.31204 15 O -0.00046 0.01192 0.36582 16 O -0.48566 0.00719 -0.67736 17 O 0.48423 0.00733 -0.67649 18 O -0.00389 0.01460 -0.07141 19 O -0.00547 0.05069 0.25233 20 O -0.05891 0.00839 -0.07665 21 O 0.05811 0.00577 -0.08284 22 O -0.00105 0.05630 -0.05345 23 O 0.00773 0.02831 0.00593 24 O -0.02535 -0.00445 0.00970 25 O 0.02807 -0.00711 0.01082 26 O -0.00372 -0.03556 0.05535 27 O -0.03792 -0.01661 -0.00930 28 O 0.04401 0.02748 -0.01910 29 O -0.00607 -0.00447 -0.33111 30 O 0.00136 -0.01107 0.33793 31 O -0.45577 0.00742 -0.67968 32 O 0.45726 0.00693 -0.67922 33 O -0.00251 -0.00845 -0.03738 34 O -0.01178 -0.00445 0.61692 35 O 0.02233 -0.02165 -0.09650 36 O -0.02279 -0.02209 -0.10282 37 O 0.01367 0.02184 -0.01955 38 O -0.00342 -0.01547 -0.01173 39 O -0.01600 0.00885 0.00573 40 O 0.02683 0.01536 0.00878 41 O -0.17233 0.01255 -0.21233 42 O -0.08187 0.01412 0.03699 43 O 0.11030 0.00096 0.04232 44 O -0.00062 0.00075 1.64984 45 O 0.00062 -0.00826 1.64418 46 O 0.00048 0.00338 1.64169 47 Ru -0.00044 0.01322 1.62788 48 Ru 0.00108 0.00111 -2.53368 49 Ru -0.00156 -0.00251 0.17052 50 Ru 0.00842 0.00701 -0.35420 51 Ru -0.00300 -0.03501 0.01983 52 Ru -0.00385 0.00016 -0.00244 53 Ru -0.00745 -0.02039 -0.04363 54 Ru 0.00107 0.04695 0.00309 55 Ru 0.00054 0.01135 1.67938 56 Ru -0.00192 0.00480 -2.50552 57 Ru 0.00088 -0.04913 0.39824 58 Ru 0.00863 0.05855 -0.24053 59 Ru 0.00309 0.02888 -0.02915 60 Ru -0.00426 -0.01058 0.01601 61 Ru -0.01954 0.00276 0.01358 62 Ru 0.00072 -0.02527 1.63671 63 Ru -0.00143 -0.00988 -2.52643 64 Ru -0.00532 0.06256 0.42106 65 Ru 0.01108 -0.06503 -0.29823 66 Ru -0.00010 0.00635 -0.00156 67 Ru -0.00105 0.00774 0.00363 68 O 0.00011 -0.01048 0.00979 69 Ni -0.00133 -0.00003 0.01531 70 Ni 0.00750 0.00761 0.00021 71 O 0.04600 -0.01248 0.00391 72 Ni -0.00779 -0.04677 -0.01859 73 O 0.10370 0.08369 0.34252 74 H 0.11018 -0.07086 -0.12522 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu O NiO O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.195267 0.002831 20.144325 ( 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 0.015422 0.105260 23.335322 ( 0.0000, 0.0000, 0.0000) 9 O 3.192245 0.007644 22.721890 ( 0.0000, 0.0000, 0.0000) 10 O 1.244821 1.572741 21.393637 ( 0.0000, 0.0000, 0.0000) 11 O 5.142760 1.572009 21.396354 ( 0.0000, 0.0000, 0.0000) 12 O 0.011735 0.064452 25.920975 ( 0.0000, 0.0000, 0.0000) 13 O 4.405976 1.485473 24.767782 ( 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 3.196400 3.116424 20.162561 ( 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 0.003796 3.069571 23.379667 ( 0.0000, 0.0000, 0.0000) 23 O 3.193533 3.102085 22.596037 ( 0.0000, 0.0000, 0.0000) 24 O 1.230093 4.673477 21.416654 ( 0.0000, 0.0000, 0.0000) 25 O 5.157567 4.674084 21.420434 ( 0.0000, 0.0000, 0.0000) 26 O -0.005012 3.044821 25.756743 ( 0.0000, 0.0000, 0.0000) 27 O 4.444513 4.647980 24.718982 ( 0.0000, 0.0000, 0.0000) 28 O 1.932053 4.673735 24.741950 ( 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 3.195787 6.225547 20.164356 ( 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 -0.000598 6.171403 23.409954 ( 0.0000, 0.0000, 0.0000) 38 O 3.195682 6.239479 22.585706 ( 0.0000, 0.0000, 0.0000) 39 O 1.241613 7.788185 21.431055 ( 0.0000, 0.0000, 0.0000) 40 O 5.147696 7.789525 21.430354 ( 0.0000, 0.0000, 0.0000) 41 O -0.145280 6.159442 26.025819 ( 0.0000, 0.0000, 0.0000) 42 O 4.426604 7.784164 24.737816 ( 0.0000, 0.0000, 0.0000) 43 O 1.987220 7.773331 24.760752 ( 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 -0.002743 0.021751 21.430032 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192840 1.520184 21.456564 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209510 -0.060441 25.109348 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.010939 1.455095 24.742444 ( 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 -0.004944 3.119538 21.416892 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194425 4.669493 21.419197 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.002781 4.636101 24.672013 ( 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 -0.003730 6.236341 21.461856 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193662 7.826364 21.460092 ( 0.0000, 0.0000, 0.0000) 68 O 3.214802 -0.048611 26.787189 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.200501 6.208087 24.547906 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.200517 3.110338 24.559311 ( 0.0000, 0.0000, 1.1000) 71 O 2.009628 1.494371 24.781088 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.017200 7.813338 24.690797 ( 0.0000, 0.0000, 1.1000) 73 O 0.721846 6.049202 27.176176 ( 0.0000, 0.0000, 0.0000) 74 H 0.139571 6.439640 27.861761 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 20:35:58 -2.97 +inf -524.075813 3 1 +4.4771 iter: 2 20:36:57 -2.68 -2.29 -527.993929 4 1 +4.8419 iter: 3 20:37:56 -2.90 -1.76 -523.615108 3 1 +5.3960 iter: 4 20:38:55 -3.79 -3.02 -523.613835 2 1 +5.6054 iter: 5 20:39:53 -3.99 -3.18 -523.619599 2 1 +5.9319 iter: 6 20:40:52 -4.54 -3.37 -523.619642 2 1 +6.0147 iter: 7 20:41:51 -4.80 -3.43 -523.619681 2 1 +5.9563 iter: 8 20:42:50 -4.98 -3.41 -523.618963 2 1 +6.0306 iter: 9 20:43:48 -5.18 -3.55 -523.618393 2 1 +6.0175 iter: 10 20:44:47 -5.36 -3.68 -523.619179 2 1 +6.0317 iter: 11 20:45:46 -5.32 -3.71 -523.619803 2 1 +6.0280 iter: 12 20:46:44 -5.86 -3.74 -523.620082 2 1 +6.0337 iter: 13 20:47:43 -6.20 -3.74 -523.619967 2 1 +6.0232 iter: 14 20:48:42 -5.71 -3.76 -523.620400 2 1 +6.0353 iter: 15 20:49:41 -5.82 -3.77 -523.620090 2 1 +6.0228 iter: 16 20:50:40 -6.01 -3.89 -523.620261 2 1 +6.0279 iter: 17 20:51:39 -6.01 -3.86 -523.619789 2 1 +6.0063 iter: 18 20:52:37 -6.18 -3.97 -523.619773 2 1 +6.0079 iter: 19 20:53:36 -6.16 -4.07 -523.619586 2 1 +5.9945 Converged after 19 iterations. Dipole moment: (-56.064356, -53.994238, 0.010098) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.010121) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012649) 1 O ( 0.000000, 0.000000, 0.028198) 2 O ( 0.000000, 0.000000, -0.021853) 3 O ( 0.000000, 0.000000, -0.021709) 4 O ( 0.000000, 0.000000, -0.021517) 5 O ( 0.000000, 0.000000, 0.006851) 6 O ( 0.000000, 0.000000, -0.000615) 7 O ( 0.000000, 0.000000, -0.001255) 8 O ( 0.000000, 0.000000, 0.039347) 9 O ( 0.000000, 0.000000, -0.010934) 10 O ( 0.000000, 0.000000, -0.001138) 11 O ( 0.000000, 0.000000, -0.001301) 12 O ( 0.000000, 0.000000, 0.256962) 13 O ( 0.000000, 0.000000, 0.049098) 14 O ( 0.000000, 0.000000, -0.004567) 15 O ( 0.000000, 0.000000, 0.027566) 16 O ( 0.000000, 0.000000, -0.023766) 17 O ( 0.000000, 0.000000, -0.023978) 18 O ( 0.000000, 0.000000, -0.005889) 19 O ( 0.000000, 0.000000, 0.011325) 20 O ( 0.000000, 0.000000, -0.001253) 21 O ( 0.000000, 0.000000, -0.001902) 22 O ( 0.000000, 0.000000, -0.024014) 23 O ( 0.000000, 0.000000, 0.075596) 24 O ( 0.000000, 0.000000, -0.002600) 25 O ( 0.000000, 0.000000, -0.000537) 26 O ( 0.000000, 0.000000, 0.061833) 27 O ( 0.000000, 0.000000, 0.082588) 28 O ( 0.000000, 0.000000, 0.060892) 29 O ( 0.000000, 0.000000, -0.019393) 30 O ( 0.000000, 0.000000, 0.026109) 31 O ( 0.000000, 0.000000, -0.027097) 32 O ( 0.000000, 0.000000, -0.027055) 33 O ( 0.000000, 0.000000, -0.005464) 34 O ( 0.000000, 0.000000, 0.003074) 35 O ( 0.000000, 0.000000, -0.000585) 36 O ( 0.000000, 0.000000, -0.001311) 37 O ( 0.000000, 0.000000, 0.022219) 38 O ( 0.000000, 0.000000, 0.061672) 39 O ( 0.000000, 0.000000, -0.000835) 40 O ( 0.000000, 0.000000, 0.000338) 41 O ( 0.000000, 0.000000, 0.048860) 42 O ( 0.000000, 0.000000, 0.041249) 43 O ( 0.000000, 0.000000, 0.045943) 44 O ( 0.000000, 0.000000, 0.162936) 45 O ( 0.000000, 0.000000, 0.164949) 46 O ( 0.000000, 0.000000, 0.163438) 47 Ru ( 0.000000, 0.000000, -0.363509) 48 Ru ( 0.000000, 0.000000, 0.662477) 49 Ru ( 0.000000, 0.000000, -0.101355) 50 Ru ( 0.000000, 0.000000, 0.110435) 51 Ru ( 0.000000, 0.000000, -0.242206) 52 Ru ( 0.000000, 0.000000, 0.042767) 53 Ru ( 0.000000, 0.000000, -0.004503) 54 Ru ( 0.000000, 0.000000, 0.818239) 55 Ru ( 0.000000, 0.000000, -0.266177) 56 Ru ( 0.000000, 0.000000, 0.666795) 57 Ru ( 0.000000, 0.000000, -0.106788) 58 Ru ( 0.000000, 0.000000, 0.006486) 59 Ru ( 0.000000, 0.000000, -0.091147) 60 Ru ( 0.000000, 0.000000, -0.028973) 61 Ru ( 0.000000, 0.000000, -0.286239) 62 Ru ( 0.000000, 0.000000, -0.394604) 63 Ru ( 0.000000, 0.000000, 0.662872) 64 Ru ( 0.000000, 0.000000, -0.096955) 65 Ru ( 0.000000, 0.000000, 0.068023) 66 Ru ( 0.000000, 0.000000, 0.070698) 67 Ru ( 0.000000, 0.000000, -0.129350) 68 O ( 0.000000, 0.000000, -0.012039) 69 Ni ( 0.000000, 0.000000, 1.089744) 70 Ni ( 0.000000, 0.000000, 1.177097) 71 O ( 0.000000, 0.000000, 0.044873) 72 Ni ( 0.000000, 0.000000, 1.014774) 73 O ( 0.000000, 0.000000, 0.007196) 74 H ( 0.000000, 0.000000, 0.000052) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +399.172678 Potential: -552.569563 External: +0.000000 XC: -394.562517 Entropy (-ST): -0.361207 Local: +24.520420 -------------------------- Free energy: -523.800190 Extrapolated: -523.619586 Dipole-layer corrected work functions: 5.627977, 5.597340 eV Spin contamination: 2.766246 electrons Fermi level: -5.61266 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -5.81807 0.32794 -5.56219 0.08903 0 341 -5.78974 0.32395 -5.50763 0.03635 0 342 -5.71496 0.29518 -5.46165 0.01551 0 343 -5.69323 0.27787 -5.46045 0.01516 1 340 -5.78676 0.32339 -5.52770 0.05153 1 341 -5.74082 0.30948 -5.48035 0.02208 1 342 -5.72162 0.29946 -5.44943 0.01227 1 343 -5.68644 0.27130 -5.37865 0.00306 No gap Forces in eV/Ang: 0 O -0.00026 0.00564 -0.31797 1 O 0.00055 -0.00500 0.36536 2 O -0.47066 -0.00919 -0.67756 3 O 0.46962 -0.01116 -0.67632 4 O 0.00021 0.00663 -0.00706 5 O -0.01092 0.02207 0.49633 6 O 0.01008 0.02942 -0.08305 7 O -0.01087 0.03220 -0.09096 8 O 0.01045 0.01771 -0.02207 9 O 0.00260 -0.01050 -0.02732 10 O 0.01172 -0.00486 -0.00739 11 O -0.00286 -0.00926 -0.00782 12 O 0.00645 0.02988 0.04218 13 O -0.00624 -0.00906 -0.01131 14 O -0.00158 0.00597 -0.30613 15 O -0.00048 0.02508 0.36314 16 O -0.48309 0.00648 -0.67470 17 O 0.48167 0.00667 -0.67376 18 O -0.00107 0.00830 -0.03475 19 O -0.00452 0.05254 0.24828 20 O -0.05507 0.01046 -0.08181 21 O 0.05416 0.00757 -0.08800 22 O -0.00262 0.05213 -0.01670 23 O 0.00468 0.01976 -0.02165 24 O -0.01187 0.00184 0.00043 25 O 0.01580 0.00229 -0.00222 26 O -0.00527 -0.02170 0.01281 27 O -0.01047 -0.01832 0.00036 28 O 0.00549 0.02219 -0.00641 29 O -0.00590 -0.00285 -0.32841 30 O 0.00132 -0.01368 0.33293 31 O -0.45475 0.00615 -0.67728 32 O 0.45628 0.00557 -0.67667 33 O -0.00096 -0.01032 -0.02500 34 O -0.01165 -0.00362 0.61992 35 O 0.02250 -0.02127 -0.09482 36 O -0.02313 -0.02153 -0.10132 37 O -0.00428 0.04602 -0.00872 38 O 0.00256 -0.00956 -0.01758 39 O -0.01038 0.00493 0.00516 40 O 0.01521 0.00850 0.00615 41 O -0.05452 -0.02855 -0.08051 42 O -0.02168 0.01797 0.01271 43 O 0.03541 0.00629 0.01670 44 O -0.00071 -0.00839 1.64035 45 O 0.00067 0.00372 1.63826 46 O 0.00044 0.00032 1.64559 47 Ru -0.00042 0.01612 1.63591 48 Ru 0.00098 -0.00407 -2.53261 49 Ru -0.00157 -0.00341 0.17098 50 Ru 0.00814 0.00472 -0.35290 51 Ru 0.00053 0.00173 0.00656 52 Ru -0.00220 0.01724 0.01280 53 Ru -0.00252 0.01656 -0.00378 54 Ru -0.00080 0.01556 -0.01824 55 Ru 0.00056 0.00297 1.68005 56 Ru -0.00190 -0.01244 -2.49850 57 Ru 0.00077 -0.04551 0.37422 58 Ru 0.00839 0.05986 -0.23934 59 Ru 0.00294 -0.00898 -0.00302 60 Ru -0.00173 -0.00082 0.00291 61 Ru 0.00889 -0.03944 0.03488 62 Ru 0.00076 -0.02033 1.64091 63 Ru -0.00135 0.01266 -2.51893 64 Ru -0.00515 0.05909 0.41209 65 Ru 0.01078 -0.06334 -0.29453 66 Ru -0.00252 0.00344 -0.00527 67 Ru 0.00260 -0.01533 0.00045 68 O -0.00011 0.00559 -0.01443 69 Ni -0.00311 -0.00295 0.00926 70 Ni -0.00477 0.00092 0.00691 71 O 0.01044 0.00428 -0.00393 72 Ni 0.00355 0.00307 0.00080 73 O 0.08511 0.02891 0.08156 74 H 0.06674 0.08348 -0.03064 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu O NiO O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195302 0.002882 20.144065 ( 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 0.018688 0.113636 23.334952 ( 0.0000, 0.0000, 0.0000) 9 O 3.193320 0.006265 22.717635 ( 0.0000, 0.0000, 0.0000) 10 O 1.246586 1.571545 21.391836 ( 0.0000, 0.0000, 0.0000) 11 O 5.142619 1.570319 21.394694 ( 0.0000, 0.0000, 0.0000) 12 O 0.013555 0.070207 25.930792 ( 0.0000, 0.0000, 0.0000) 13 O 4.403714 1.480687 24.759311 ( 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 3.196383 3.118610 20.156659 ( 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 0.002392 3.077512 23.374124 ( 0.0000, 0.0000, 0.0000) 23 O 3.196085 3.104737 22.593286 ( 0.0000, 0.0000, 0.0000) 24 O 1.228105 4.674314 21.418586 ( 0.0000, 0.0000, 0.0000) 25 O 5.159759 4.674351 21.421646 ( 0.0000, 0.0000, 0.0000) 26 O -0.006828 3.043045 25.761708 ( 0.0000, 0.0000, 0.0000) 27 O 4.439412 4.647268 24.713553 ( 0.0000, 0.0000, 0.0000) 28 O 1.931234 4.679368 24.731972 ( 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 3.195508 6.223896 20.160487 ( 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 -0.000071 6.178585 23.409370 ( 0.0000, 0.0000, 0.0000) 38 O 3.195912 6.238149 22.582939 ( 0.0000, 0.0000, 0.0000) 39 O 1.240650 7.788206 21.433481 ( 0.0000, 0.0000, 0.0000) 40 O 5.149286 7.790484 21.432473 ( 0.0000, 0.0000, 0.0000) 41 O -0.150177 6.154900 26.020414 ( 0.0000, 0.0000, 0.0000) 42 O 4.422545 7.784556 24.741109 ( 0.0000, 0.0000, 0.0000) 43 O 1.993675 7.772110 24.763328 ( 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 -0.002280 0.021562 21.431966 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193401 1.520792 21.454573 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209910 -0.061621 25.110455 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012081 1.457337 24.746983 ( 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 -0.004578 3.120254 21.414674 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194319 4.669038 21.418311 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000468 4.638058 24.671758 ( 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 -0.003512 6.236813 21.463430 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193563 7.826338 21.459504 ( 0.0000, 0.0000, 0.0000) 68 O 3.213558 -0.044957 26.787590 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.199726 6.208300 24.548947 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.200358 3.109849 24.556097 ( 0.0000, 0.0000, 1.1000) 71 O 2.013379 1.492309 24.775782 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.017267 7.811595 24.690381 ( 0.0000, 0.0000, 1.1000) 73 O 0.733487 6.048069 27.180222 ( 0.0000, 0.0000, 0.0000) 74 H 0.160521 6.470855 27.848096 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 20:56:07 -2.31 +inf -526.962934 4 1 +5.8876 iter: 2 20:57:06 -1.72 -1.83 -566.063174 4 1 +6.5314 iter: 3 20:58:05 -1.99 -1.34 -523.926709 36 1 +5.4745 iter: 4 20:59:04 -2.70 -2.32 -523.660764 4 1 +5.7360 iter: 5 21:00:03 -3.04 -2.72 -523.629391 3 1 +6.0884 iter: 6 21:01:02 -3.89 -2.97 -523.640756 2 1 +5.8098 iter: 7 21:02:00 -3.96 -2.85 -523.618595 2 1 +6.1195 iter: 8 21:02:59 -4.28 -3.15 -523.616527 2 1 +6.1538 iter: 9 21:03:58 -4.21 -3.23 -523.619973 3 1 +6.2458 iter: 10 21:04:57 -4.33 -3.25 -523.627302 2 1 +6.0547 iter: 11 21:05:56 -4.72 -3.03 -523.618064 2 1 +6.2280 iter: 12 21:06:55 -4.99 -3.34 -523.616278 2 1 +6.1782 iter: 13 21:07:55 -5.03 -3.45 -523.616228 2 1 +6.1564 iter: 14 21:08:53 -4.94 -3.49 -523.616629 2 1 +6.0750 iter: 15 21:09:52 -4.93 -3.41 -523.623527 2 1 +6.2411 iter: 16 21:10:52 -4.90 -3.19 -523.615436 2 1 +6.1078 iter: 17 21:11:51 -5.05 -3.70 -523.615312 2 1 +6.1007 iter: 18 21:12:49 -5.27 -3.78 -523.615245 2 1 +6.0920 iter: 19 21:13:48 -5.51 -3.83 -523.617319 2 1 +6.1387 iter: 20 21:14:47 -5.82 -3.57 -523.615267 2 1 +6.0867 iter: 21 21:15:46 -6.17 -3.90 -523.615380 2 1 +6.0875 iter: 22 21:16:45 -6.16 -3.98 -523.615435 2 1 +6.0924 iter: 23 21:17:43 -6.26 -4.02 -523.616013 2 1 +6.1084 Converged after 23 iterations. Dipole moment: (-55.855145, -54.665315, 0.002860) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.096978) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012190) 1 O ( 0.000000, 0.000000, 0.028284) 2 O ( 0.000000, 0.000000, -0.021370) 3 O ( 0.000000, 0.000000, -0.021228) 4 O ( 0.000000, 0.000000, -0.021106) 5 O ( 0.000000, 0.000000, 0.006745) 6 O ( 0.000000, 0.000000, -0.000530) 7 O ( 0.000000, 0.000000, -0.001211) 8 O ( 0.000000, 0.000000, 0.038657) 9 O ( 0.000000, 0.000000, -0.011226) 10 O ( 0.000000, 0.000000, -0.000759) 11 O ( 0.000000, 0.000000, -0.001004) 12 O ( 0.000000, 0.000000, 0.264692) 13 O ( 0.000000, 0.000000, 0.049902) 14 O ( 0.000000, 0.000000, -0.004518) 15 O ( 0.000000, 0.000000, 0.027847) 16 O ( 0.000000, 0.000000, -0.023284) 17 O ( 0.000000, 0.000000, -0.023471) 18 O ( 0.000000, 0.000000, -0.005877) 19 O ( 0.000000, 0.000000, 0.011002) 20 O ( 0.000000, 0.000000, -0.001060) 21 O ( 0.000000, 0.000000, -0.001749) 22 O ( 0.000000, 0.000000, -0.023770) 23 O ( 0.000000, 0.000000, 0.075556) 24 O ( 0.000000, 0.000000, -0.002344) 25 O ( 0.000000, 0.000000, -0.000292) 26 O ( 0.000000, 0.000000, 0.061027) 27 O ( 0.000000, 0.000000, 0.083542) 28 O ( 0.000000, 0.000000, 0.062954) 29 O ( 0.000000, 0.000000, -0.019142) 30 O ( 0.000000, 0.000000, 0.026401) 31 O ( 0.000000, 0.000000, -0.026640) 32 O ( 0.000000, 0.000000, -0.026584) 33 O ( 0.000000, 0.000000, -0.005338) 34 O ( 0.000000, 0.000000, 0.002824) 35 O ( 0.000000, 0.000000, -0.000472) 36 O ( 0.000000, 0.000000, -0.001224) 37 O ( 0.000000, 0.000000, 0.023654) 38 O ( 0.000000, 0.000000, 0.060422) 39 O ( 0.000000, 0.000000, -0.000542) 40 O ( 0.000000, 0.000000, 0.000571) 41 O ( 0.000000, 0.000000, 0.048362) 42 O ( 0.000000, 0.000000, 0.040412) 43 O ( 0.000000, 0.000000, 0.044954) 44 O ( 0.000000, 0.000000, 0.162903) 45 O ( 0.000000, 0.000000, 0.164541) 46 O ( 0.000000, 0.000000, 0.163344) 47 Ru ( 0.000000, 0.000000, -0.355501) 48 Ru ( 0.000000, 0.000000, 0.664069) 49 Ru ( 0.000000, 0.000000, -0.101635) 50 Ru ( 0.000000, 0.000000, 0.108046) 51 Ru ( 0.000000, 0.000000, -0.244265) 52 Ru ( 0.000000, 0.000000, 0.050651) 53 Ru ( 0.000000, 0.000000, -0.000986) 54 Ru ( 0.000000, 0.000000, 0.840094) 55 Ru ( 0.000000, 0.000000, -0.259067) 56 Ru ( 0.000000, 0.000000, 0.663685) 57 Ru ( 0.000000, 0.000000, -0.104482) 58 Ru ( 0.000000, 0.000000, 0.003264) 59 Ru ( 0.000000, 0.000000, -0.084464) 60 Ru ( 0.000000, 0.000000, -0.035503) 61 Ru ( 0.000000, 0.000000, -0.289177) 62 Ru ( 0.000000, 0.000000, -0.388030) 63 Ru ( 0.000000, 0.000000, 0.660993) 64 Ru ( 0.000000, 0.000000, -0.094581) 65 Ru ( 0.000000, 0.000000, 0.067917) 66 Ru ( 0.000000, 0.000000, 0.077218) 67 Ru ( 0.000000, 0.000000, -0.129171) 68 O ( 0.000000, 0.000000, -0.010898) 69 Ni ( 0.000000, 0.000000, 1.074216) 70 Ni ( 0.000000, 0.000000, 1.182384) 71 O ( 0.000000, 0.000000, 0.045459) 72 Ni ( 0.000000, 0.000000, 1.036483) 73 O ( 0.000000, 0.000000, 0.006789) 74 H ( 0.000000, 0.000000, 0.000034) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +399.293306 Potential: -552.728896 External: +0.000000 XC: -394.507309 Entropy (-ST): -0.359603 Local: +24.506687 -------------------------- Free energy: -523.795814 Extrapolated: -523.616013 Dipole-layer corrected work functions: 5.631529, 5.622851 eV Spin contamination: 2.729546 electrons Fermi level: -5.62719 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -5.83094 0.32776 -5.57672 0.08904 0 341 -5.80262 0.32364 -5.51941 0.03460 0 342 -5.73594 0.29933 -5.47288 0.01456 0 343 -5.70904 0.27904 -5.46955 0.01366 1 340 -5.81031 0.32499 -5.54063 0.05014 1 341 -5.75678 0.31011 -5.49268 0.02118 1 342 -5.73723 0.30010 -5.45933 0.01122 1 343 -5.70524 0.27550 -5.39128 0.00295 No gap Forces in eV/Ang: 0 O -0.00029 0.00250 -0.31914 1 O 0.00068 -0.00200 0.35915 2 O -0.47964 -0.00901 -0.68068 3 O 0.47863 -0.01111 -0.67928 4 O -0.00100 -0.00580 -0.00347 5 O -0.00995 0.00439 0.50952 6 O 0.00941 0.02647 -0.08749 7 O -0.01039 0.02948 -0.09574 8 O -0.00335 -0.07563 0.03536 9 O -0.00461 0.01361 0.01324 10 O -0.01150 0.04237 0.00075 11 O 0.00562 0.03917 -0.00487 12 O -0.01078 -0.02111 -0.09596 13 O 0.07192 0.03189 0.04208 14 O -0.00128 0.00454 -0.30589 15 O -0.00042 0.02104 0.35639 16 O -0.48790 0.00499 -0.67683 17 O 0.48648 0.00544 -0.67577 18 O 0.00363 -0.02250 0.12304 19 O -0.00075 0.05455 0.22966 20 O -0.05004 0.01340 -0.09356 21 O 0.04884 0.01003 -0.09939 22 O 0.01019 -0.06875 0.12149 23 O -0.02686 -0.03927 -0.03705 24 O 0.05001 0.01012 -0.02972 25 O -0.04659 0.02338 -0.03347 26 O 0.00231 0.05092 -0.09760 27 O 0.09614 -0.00310 0.05387 28 O -0.07070 -0.09436 0.10073 29 O -0.00572 -0.00003 -0.32885 30 O 0.00156 -0.01185 0.32199 31 O -0.46016 0.00732 -0.67914 32 O 0.46163 0.00663 -0.67837 33 O 0.00625 0.01337 0.07952 34 O -0.01162 -0.00014 0.62994 35 O 0.02092 -0.02017 -0.09813 36 O -0.02187 -0.02020 -0.10491 37 O -0.02672 -0.02393 0.01752 38 O 0.00724 0.01710 0.01471 39 O 0.01904 0.00233 -0.01714 40 O -0.03296 -0.01180 -0.01483 41 O 0.27677 -0.03603 0.37255 42 O 0.12287 -0.00209 -0.02642 43 O -0.17337 0.02727 -0.03150 44 O -0.00076 -0.00743 1.64394 45 O 0.00057 0.00076 1.64122 46 O 0.00039 0.00205 1.64467 47 Ru -0.00034 0.01288 1.65209 48 Ru 0.00085 0.00023 -2.53873 49 Ru -0.00144 -0.00199 0.16490 50 Ru 0.00782 0.00328 -0.36795 51 Ru 0.00661 0.05648 -0.03752 52 Ru 0.00377 0.04908 -0.02605 53 Ru 0.00600 0.06037 0.03037 54 Ru 0.00012 -0.04777 -0.04182 55 Ru 0.00055 0.00813 1.69438 56 Ru -0.00190 -0.00274 -2.51241 57 Ru 0.00048 -0.04138 0.31986 58 Ru 0.00771 0.06090 -0.25466 59 Ru -0.00049 -0.05486 -0.00177 60 Ru 0.00447 0.01574 -0.06425 61 Ru 0.03130 -0.06599 0.01297 62 Ru 0.00074 -0.02230 1.65565 63 Ru -0.00110 -0.00163 -2.53020 64 Ru -0.00522 0.05240 0.37705 65 Ru 0.01012 -0.05992 -0.30077 66 Ru -0.00706 -0.00083 -0.03485 67 Ru 0.00818 -0.05628 -0.04766 68 O 0.00389 -0.00216 -0.00113 69 Ni 0.00232 -0.00235 -0.01356 70 Ni -0.02243 -0.00723 0.01045 71 O -0.08633 0.03667 0.03704 72 Ni 0.01412 0.07344 0.04204 73 O -0.16858 -0.19832 -0.47070 74 H -0.07265 0.12519 0.13238 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu O NiO O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.195267 0.002878 20.144173 ( 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 0.016678 0.108297 23.335070 ( 0.0000, 0.0000, 0.0000) 9 O 3.192641 0.007169 22.720402 ( 0.0000, 0.0000, 0.0000) 10 O 1.245504 1.572391 21.392973 ( 0.0000, 0.0000, 0.0000) 11 O 5.142724 1.571445 21.395717 ( 0.0000, 0.0000, 0.0000) 12 O 0.012430 0.066504 25.924577 ( 0.0000, 0.0000, 0.0000) 13 O 4.405198 1.483825 24.764628 ( 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 3.196393 3.117197 20.160613 ( 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 0.003315 3.072498 23.377954 ( 0.0000, 0.0000, 0.0000) 23 O 3.194395 3.103008 22.594972 ( 0.0000, 0.0000, 0.0000) 24 O 1.229410 4.673822 21.417316 ( 0.0000, 0.0000, 0.0000) 25 O 5.158378 4.674256 21.420807 ( 0.0000, 0.0000, 0.0000) 26 O -0.005755 3.044282 25.758385 ( 0.0000, 0.0000, 0.0000) 27 O 4.442781 4.647603 24.716939 ( 0.0000, 0.0000, 0.0000) 28 O 1.931635 4.675584 24.738267 ( 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 3.195697 6.224945 20.163130 ( 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 -0.000494 6.174146 23.409809 ( 0.0000, 0.0000, 0.0000) 38 O 3.195787 6.239020 22.584694 ( 0.0000, 0.0000, 0.0000) 39 O 1.241211 7.788244 21.431926 ( 0.0000, 0.0000, 0.0000) 40 O 5.148322 7.789908 21.431130 ( 0.0000, 0.0000, 0.0000) 41 O -0.147162 6.157610 26.024101 ( 0.0000, 0.0000, 0.0000) 42 O 4.425418 7.784340 24.739020 ( 0.0000, 0.0000, 0.0000) 43 O 1.989206 7.772964 24.761660 ( 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 -0.002561 0.021800 21.430718 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193066 1.520492 21.455872 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209676 -0.060727 25.109846 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.011303 1.455918 24.743999 ( 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 -0.004801 3.119739 21.416096 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194402 4.669369 21.418823 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.001543 4.636611 24.672057 ( 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 -0.003687 6.236512 21.462338 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193651 7.826289 21.459830 ( 0.0000, 0.0000, 0.0000) 68 O 3.214348 -0.047257 26.787139 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.200188 6.208193 24.548259 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.200367 3.110142 24.558183 ( 0.0000, 0.0000, 1.1000) 71 O 2.010928 1.493804 24.779089 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.017239 7.812839 24.690632 ( 0.0000, 0.0000, 1.1000) 73 O 0.726146 6.048313 27.177874 ( 0.0000, 0.0000, 0.0000) 74 H 0.147742 6.452093 27.856820 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 21:20:15 -2.50 +inf -529.684556 3 1 +3.6365 iter: 2 21:21:14 -1.58 -1.73 -586.947938 36 1 +0.0656 iter: 3 21:22:13 -1.88 -1.31 -523.508034 33 1 +3.8057 iter: 4 21:23:11 -2.44 -2.50 -523.461333 3 1 +3.7919 iter: 5 21:24:10 -3.09 -2.65 -523.488215 3 1 +4.3657 iter: 6 21:25:09 -3.62 -2.74 -523.489263 3 1 +5.1862 iter: 7 21:26:07 -3.99 -2.92 -523.465695 2 1 +4.7634 iter: 8 21:27:06 -4.16 -2.94 -523.432711 3 1 +4.5824 iter: 9 21:28:05 -3.69 -2.95 -523.531803 2 1 +5.5642 iter: 10 21:29:03 -3.36 -3.07 -523.583472 2 1 +6.1095 iter: 11 21:30:02 -4.00 -3.14 -523.623088 2 1 +6.3555 iter: 12 21:31:01 -4.20 -2.85 -523.598497 3 1 +6.2747 iter: 13 21:32:00 -4.44 -3.23 -523.604432 2 1 +6.3528 iter: 14 21:32:59 -4.37 -3.24 -523.610177 3 1 +6.3740 iter: 15 21:33:57 -4.20 -3.34 -523.620102 2 1 +6.4221 iter: 16 21:34:56 -4.53 -3.32 -523.619474 2 1 +6.3140 iter: 17 21:35:55 -5.18 -3.37 -523.620858 2 1 +6.3566 iter: 18 21:36:53 -5.32 -3.36 -523.620945 2 1 +6.3218 iter: 19 21:37:52 -5.02 -3.40 -523.621637 2 1 +6.2237 iter: 20 21:38:51 -4.82 -3.46 -523.621578 2 1 +6.0866 iter: 21 21:39:49 -5.42 -3.46 -523.623560 2 1 +6.2012 iter: 22 21:40:48 -5.11 -3.39 -523.621050 2 1 +6.1020 iter: 23 21:41:47 -5.57 -3.56 -523.620889 2 1 +6.1165 iter: 24 21:42:46 -5.56 -3.66 -523.620678 2 1 +6.1036 iter: 25 21:43:44 -5.83 -3.71 -523.620897 2 1 +6.1078 iter: 26 21:44:43 -6.28 -3.75 -523.620512 2 1 +6.0769 iter: 27 21:45:42 -6.06 -3.69 -523.620373 2 1 +6.0858 iter: 28 21:46:40 -5.58 -3.87 -523.620095 2 1 +6.0752 iter: 29 21:47:39 -5.51 -4.00 -523.620257 2 1 +6.0769 iter: 30 21:48:38 -6.09 -4.02 -523.620040 2 1 +6.0425 Converged after 30 iterations. Dipole moment: (-55.989351, -54.262309, 0.004588) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.079216) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012091) 1 O ( 0.000000, 0.000000, 0.028338) 2 O ( 0.000000, 0.000000, -0.021170) 3 O ( 0.000000, 0.000000, -0.021033) 4 O ( 0.000000, 0.000000, -0.021730) 5 O ( 0.000000, 0.000000, 0.006605) 6 O ( 0.000000, 0.000000, -0.000522) 7 O ( 0.000000, 0.000000, -0.001172) 8 O ( 0.000000, 0.000000, 0.039392) 9 O ( 0.000000, 0.000000, -0.011559) 10 O ( 0.000000, 0.000000, -0.000894) 11 O ( 0.000000, 0.000000, -0.001088) 12 O ( 0.000000, 0.000000, 0.260725) 13 O ( 0.000000, 0.000000, 0.049630) 14 O ( 0.000000, 0.000000, -0.004212) 15 O ( 0.000000, 0.000000, 0.027708) 16 O ( 0.000000, 0.000000, -0.023171) 17 O ( 0.000000, 0.000000, -0.023373) 18 O ( 0.000000, 0.000000, -0.006005) 19 O ( 0.000000, 0.000000, 0.010992) 20 O ( 0.000000, 0.000000, -0.001136) 21 O ( 0.000000, 0.000000, -0.001798) 22 O ( 0.000000, 0.000000, -0.023783) 23 O ( 0.000000, 0.000000, 0.075719) 24 O ( 0.000000, 0.000000, -0.002331) 25 O ( 0.000000, 0.000000, -0.000278) 26 O ( 0.000000, 0.000000, 0.062187) 27 O ( 0.000000, 0.000000, 0.083632) 28 O ( 0.000000, 0.000000, 0.062031) 29 O ( 0.000000, 0.000000, -0.019054) 30 O ( 0.000000, 0.000000, 0.026296) 31 O ( 0.000000, 0.000000, -0.026546) 32 O ( 0.000000, 0.000000, -0.026499) 33 O ( 0.000000, 0.000000, -0.005548) 34 O ( 0.000000, 0.000000, 0.002682) 35 O ( 0.000000, 0.000000, -0.000493) 36 O ( 0.000000, 0.000000, -0.001220) 37 O ( 0.000000, 0.000000, 0.023114) 38 O ( 0.000000, 0.000000, 0.061552) 39 O ( 0.000000, 0.000000, -0.000651) 40 O ( 0.000000, 0.000000, 0.000501) 41 O ( 0.000000, 0.000000, 0.049346) 42 O ( 0.000000, 0.000000, 0.041531) 43 O ( 0.000000, 0.000000, 0.046218) 44 O ( 0.000000, 0.000000, 0.162683) 45 O ( 0.000000, 0.000000, 0.164745) 46 O ( 0.000000, 0.000000, 0.163272) 47 Ru ( 0.000000, 0.000000, -0.354761) 48 Ru ( 0.000000, 0.000000, 0.663244) 49 Ru ( 0.000000, 0.000000, -0.100456) 50 Ru ( 0.000000, 0.000000, 0.108188) 51 Ru ( 0.000000, 0.000000, -0.245092) 52 Ru ( 0.000000, 0.000000, 0.042578) 53 Ru ( 0.000000, 0.000000, -0.003129) 54 Ru ( 0.000000, 0.000000, 0.832557) 55 Ru ( 0.000000, 0.000000, -0.256040) 56 Ru ( 0.000000, 0.000000, 0.662503) 57 Ru ( 0.000000, 0.000000, -0.104443) 58 Ru ( 0.000000, 0.000000, 0.002826) 59 Ru ( 0.000000, 0.000000, -0.083246) 60 Ru ( 0.000000, 0.000000, -0.032983) 61 Ru ( 0.000000, 0.000000, -0.294757) 62 Ru ( 0.000000, 0.000000, -0.389822) 63 Ru ( 0.000000, 0.000000, 0.660905) 64 Ru ( 0.000000, 0.000000, -0.094437) 65 Ru ( 0.000000, 0.000000, 0.067120) 66 Ru ( 0.000000, 0.000000, 0.077257) 67 Ru ( 0.000000, 0.000000, -0.131595) 68 O ( 0.000000, 0.000000, -0.012096) 69 Ni ( 0.000000, 0.000000, 1.093787) 70 Ni ( 0.000000, 0.000000, 1.183404) 71 O ( 0.000000, 0.000000, 0.045455) 72 Ni ( 0.000000, 0.000000, 1.023579) 73 O ( 0.000000, 0.000000, 0.007327) 74 H ( 0.000000, 0.000000, 0.000045) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +399.399148 Potential: -552.788014 External: +0.000000 XC: -394.563375 Entropy (-ST): -0.361387 Local: +24.512894 -------------------------- Free energy: -523.800734 Extrapolated: -523.620040 Dipole-layer corrected work functions: 5.625670, 5.611751 eV Spin contamination: 2.737741 electrons Fermi level: -5.61871 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -5.82335 0.32786 -5.56762 0.08823 0 341 -5.79702 0.32417 -5.51281 0.03579 0 342 -5.72288 0.29643 -5.46837 0.01571 0 343 -5.69949 0.27806 -5.46673 0.01522 1 340 -5.79499 0.32380 -5.53283 0.05073 1 341 -5.74739 0.30971 -5.48552 0.02171 1 342 -5.72853 0.29997 -5.45570 0.01232 1 343 -5.69272 0.27154 -5.38315 0.00297 No gap Forces in eV/Ang: 0 O -0.00041 0.00420 -0.31825 1 O 0.00055 -0.00143 0.36241 2 O -0.47248 -0.00918 -0.67561 3 O 0.47148 -0.01117 -0.67437 4 O -0.00009 0.00340 0.00368 5 O -0.01156 0.01761 0.50021 6 O 0.00946 0.02908 -0.08019 7 O -0.01028 0.03203 -0.08832 8 O 0.00486 -0.00286 -0.02254 9 O -0.00093 0.00334 -0.00236 10 O -0.00279 0.01068 0.00399 11 O -0.00155 0.01015 0.00313 12 O -0.00300 -0.00075 0.00487 13 O 0.01198 0.02802 0.01045 14 O -0.00172 0.00678 -0.30768 15 O -0.00049 0.02044 0.35839 16 O -0.48105 0.00585 -0.67216 17 O 0.47961 0.00611 -0.67120 18 O 0.00196 -0.00767 0.03277 19 O -0.00356 0.05240 0.24298 20 O -0.05539 0.01102 -0.07912 21 O 0.05444 0.00803 -0.08513 22 O 0.00072 -0.01984 0.02668 23 O -0.00585 -0.00161 0.00167 24 O 0.00580 0.00136 -0.00374 25 O -0.00487 0.00211 -0.00526 26 O -0.00307 0.00670 -0.01344 27 O 0.02436 0.00156 0.01347 28 O -0.00168 -0.01361 0.02330 29 O -0.00581 -0.00258 -0.32754 30 O 0.00140 -0.01252 0.32604 31 O -0.45288 0.00671 -0.67522 32 O 0.45439 0.00612 -0.67452 33 O 0.00055 -0.00114 0.01803 34 O -0.01124 -0.00332 0.62122 35 O 0.02184 -0.02153 -0.09361 36 O -0.02250 -0.02185 -0.10002 37 O -0.00462 -0.01556 -0.00160 38 O -0.00038 -0.00476 0.01658 39 O -0.00118 0.00458 -0.00101 40 O -0.00398 0.00227 -0.00281 41 O 0.01622 -0.00082 0.02903 42 O 0.00273 -0.01555 -0.01138 43 O -0.01990 -0.00644 -0.01826 44 O -0.00071 -0.00582 1.63932 45 O 0.00068 -0.00089 1.63613 46 O 0.00043 0.00230 1.63905 47 Ru -0.00037 0.01308 1.64213 48 Ru 0.00097 0.00010 -2.52323 49 Ru -0.00144 -0.00096 0.17424 50 Ru 0.00792 0.00338 -0.35264 51 Ru 0.00182 0.01391 0.00500 52 Ru 0.00163 -0.00477 0.00244 53 Ru 0.00045 0.01549 0.01570 54 Ru 0.00163 -0.00955 0.01647 55 Ru 0.00057 0.00812 1.68571 56 Ru -0.00192 -0.00518 -2.49414 57 Ru 0.00083 -0.04210 0.37948 58 Ru 0.00822 0.06136 -0.23967 59 Ru -0.00109 -0.00515 0.00406 60 Ru 0.00022 0.00407 0.00095 61 Ru 0.00321 -0.00162 0.00102 62 Ru 0.00069 -0.02242 1.64575 63 Ru -0.00128 0.00118 -2.51385 64 Ru -0.00541 0.05359 0.41572 65 Ru 0.01058 -0.06206 -0.29528 66 Ru 0.00270 0.00908 0.00595 67 Ru 0.00080 -0.00017 0.00509 68 O -0.00001 -0.01300 0.01143 69 Ni -0.00342 0.00592 -0.00454 70 Ni -0.00290 -0.00357 -0.00063 71 O -0.01418 0.02675 0.00836 72 Ni 0.00070 0.00197 0.01135 73 O 0.04924 -0.00872 -0.07091 74 H -0.02628 0.01839 0.05582 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ONi O O ORu O NiO O O Ni Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.195259 0.002940 20.144227 ( 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 0.016385 0.107452 23.334655 ( 0.0000, 0.0000, 0.0000) 9 O 3.192501 0.007352 22.720847 ( 0.0000, 0.0000, 0.0000) 10 O 1.245261 1.572662 21.393256 ( 0.0000, 0.0000, 0.0000) 11 O 5.142713 1.571774 21.395976 ( 0.0000, 0.0000, 0.0000) 12 O 0.012175 0.065877 25.923594 ( 0.0000, 0.0000, 0.0000) 13 O 4.405498 1.484788 24.765669 ( 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 3.196425 3.116818 20.161634 ( 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 0.003488 3.071286 23.378727 ( 0.0000, 0.0000, 0.0000) 23 O 3.194020 3.102721 22.595389 ( 0.0000, 0.0000, 0.0000) 24 O 1.229653 4.673741 21.417089 ( 0.0000, 0.0000, 0.0000) 25 O 5.158105 4.674226 21.420628 ( 0.0000, 0.0000, 0.0000) 26 O -0.005585 3.044574 25.757663 ( 0.0000, 0.0000, 0.0000) 27 O 4.443581 4.647699 24.717614 ( 0.0000, 0.0000, 0.0000) 28 O 1.931835 4.674886 24.739636 ( 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 3.195732 6.225138 20.163729 ( 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 -0.000610 6.173015 23.409821 ( 0.0000, 0.0000, 0.0000) 38 O 3.195749 6.239100 22.585172 ( 0.0000, 0.0000, 0.0000) 39 O 1.241276 7.788297 21.431628 ( 0.0000, 0.0000, 0.0000) 40 O 5.148126 7.789833 21.430838 ( 0.0000, 0.0000, 0.0000) 41 O -0.146570 6.158096 26.024774 ( 0.0000, 0.0000, 0.0000) 42 O 4.425733 7.784049 24.738436 ( 0.0000, 0.0000, 0.0000) 43 O 1.988448 7.772921 24.761067 ( 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 -0.002599 0.022035 21.430486 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193004 1.520222 21.456256 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209628 -0.060422 25.109930 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.011185 1.455471 24.743652 ( 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 -0.004850 3.119658 21.416541 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194418 4.669485 21.419138 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.001969 4.636495 24.672069 ( 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 -0.003674 6.236562 21.462259 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193658 7.826402 21.460078 ( 0.0000, 0.0000, 0.0000) 68 O 3.214478 -0.047914 26.787086 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.200184 6.208275 24.548025 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.200374 3.110120 24.558472 ( 0.0000, 0.0000, 1.1000) 71 O 2.010425 1.494450 24.779727 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.017229 7.812913 24.690706 ( 0.0000, 0.0000, 1.1000) 73 O 0.725289 6.048930 27.177125 ( 0.0000, 0.0000, 0.0000) 74 H 0.145108 6.448413 27.858942 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 21:51:09 -2.71 +inf -531.845549 3 1 +5.0474 iter: 2 21:52:08 -1.33 -1.63 -628.470385 36 1 +3.3127 iter: 3 21:53:06 -1.74 -1.20 -525.085514 36 1 +3.7862 iter: 4 21:54:06 -2.34 -2.05 -523.880112 4 1 +4.0379 iter: 5 21:55:04 -2.50 -2.37 -523.590494 3 1 +5.3876 iter: 6 21:56:03 -3.60 -2.64 -523.586740 3 1 +4.7406 iter: 7 21:57:01 -3.48 -2.71 -523.550136 3 1 +5.5840 iter: 8 21:58:00 -4.34 -2.90 -523.533453 2 1 +5.3851 iter: 9 21:58:58 -4.05 -3.11 -523.560523 3 1 +5.7585 iter: 10 21:59:57 -4.00 -3.14 -523.589647 2 1 +6.0400 iter: 11 22:00:55 -3.73 -3.32 -523.616055 3 1 +6.3937 iter: 12 22:01:54 -4.14 -3.35 -523.619336 2 1 +6.3860 iter: 13 22:02:53 -4.43 -3.32 -523.622907 2 1 +6.3897 iter: 14 22:03:51 -4.58 -3.30 -523.623533 3 1 +6.3553 iter: 15 22:04:50 -4.70 -3.35 -523.628586 2 1 +6.3797 iter: 16 22:05:48 -5.49 -3.24 -523.623841 2 1 +6.3588 iter: 17 22:06:47 -5.09 -3.37 -523.620754 2 1 +6.2962 iter: 18 22:07:45 -4.89 -3.51 -523.620186 2 1 +6.2478 iter: 19 22:08:44 -5.06 -3.59 -523.619854 2 1 +6.1743 iter: 20 22:09:42 -5.52 -3.67 -523.621154 2 1 +6.2069 iter: 21 22:10:41 -5.75 -3.63 -523.619843 2 1 +6.1505 iter: 22 22:11:39 -5.77 -3.69 -523.619828 2 1 +6.1554 iter: 23 22:12:38 -6.13 -3.81 -523.619974 2 1 +6.1505 iter: 24 22:13:36 -6.22 -3.84 -523.619825 2 1 +6.1191 iter: 25 22:14:35 -6.35 -3.79 -523.619847 2 1 +6.1181 iter: 26 22:15:33 -6.43 -3.94 -523.619764 2 1 +6.1026 iter: 27 22:16:32 -6.13 -3.98 -523.619901 2 1 +6.0850 iter: 28 22:17:31 -6.37 -4.14 -523.619632 2 1 +6.0846 Converged after 28 iterations. Dipole moment: (-56.008272, -54.201976, 0.008387) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 6.106586) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011503) 1 O ( 0.000000, 0.000000, 0.028577) 2 O ( 0.000000, 0.000000, -0.019884) 3 O ( 0.000000, 0.000000, -0.019749) 4 O ( 0.000000, 0.000000, -0.021909) 5 O ( 0.000000, 0.000000, 0.006298) 6 O ( 0.000000, 0.000000, -0.000442) 7 O ( 0.000000, 0.000000, -0.001092) 8 O ( 0.000000, 0.000000, 0.039243) 9 O ( 0.000000, 0.000000, -0.011502) 10 O ( 0.000000, 0.000000, -0.000913) 11 O ( 0.000000, 0.000000, -0.001117) 12 O ( 0.000000, 0.000000, 0.258528) 13 O ( 0.000000, 0.000000, 0.049676) 14 O ( 0.000000, 0.000000, -0.003749) 15 O ( 0.000000, 0.000000, 0.027865) 16 O ( 0.000000, 0.000000, -0.022017) 17 O ( 0.000000, 0.000000, -0.022227) 18 O ( 0.000000, 0.000000, -0.006142) 19 O ( 0.000000, 0.000000, 0.010645) 20 O ( 0.000000, 0.000000, -0.001095) 21 O ( 0.000000, 0.000000, -0.001753) 22 O ( 0.000000, 0.000000, -0.023691) 23 O ( 0.000000, 0.000000, 0.075614) 24 O ( 0.000000, 0.000000, -0.002332) 25 O ( 0.000000, 0.000000, -0.000254) 26 O ( 0.000000, 0.000000, 0.060259) 27 O ( 0.000000, 0.000000, 0.083891) 28 O ( 0.000000, 0.000000, 0.062257) 29 O ( 0.000000, 0.000000, -0.018572) 30 O ( 0.000000, 0.000000, 0.026490) 31 O ( 0.000000, 0.000000, -0.025341) 32 O ( 0.000000, 0.000000, -0.025294) 33 O ( 0.000000, 0.000000, -0.005675) 34 O ( 0.000000, 0.000000, 0.002230) 35 O ( 0.000000, 0.000000, -0.000413) 36 O ( 0.000000, 0.000000, -0.001138) 37 O ( 0.000000, 0.000000, 0.023224) 38 O ( 0.000000, 0.000000, 0.061399) 39 O ( 0.000000, 0.000000, -0.000623) 40 O ( 0.000000, 0.000000, 0.000528) 41 O ( 0.000000, 0.000000, 0.048596) 42 O ( 0.000000, 0.000000, 0.041636) 43 O ( 0.000000, 0.000000, 0.046321) 44 O ( 0.000000, 0.000000, 0.162019) 45 O ( 0.000000, 0.000000, 0.164136) 46 O ( 0.000000, 0.000000, 0.162515) 47 Ru ( 0.000000, 0.000000, -0.338571) 48 Ru ( 0.000000, 0.000000, 0.657497) 49 Ru ( 0.000000, 0.000000, -0.098575) 50 Ru ( 0.000000, 0.000000, 0.104923) 51 Ru ( 0.000000, 0.000000, -0.240229) 52 Ru ( 0.000000, 0.000000, 0.040078) 53 Ru ( 0.000000, 0.000000, -0.003518) 54 Ru ( 0.000000, 0.000000, 0.822600) 55 Ru ( 0.000000, 0.000000, -0.240688) 56 Ru ( 0.000000, 0.000000, 0.660692) 57 Ru ( 0.000000, 0.000000, -0.102777) 58 Ru ( 0.000000, 0.000000, 0.001833) 59 Ru ( 0.000000, 0.000000, -0.083433) 60 Ru ( 0.000000, 0.000000, -0.033536) 61 Ru ( 0.000000, 0.000000, -0.293403) 62 Ru ( 0.000000, 0.000000, -0.373909) 63 Ru ( 0.000000, 0.000000, 0.657490) 64 Ru ( 0.000000, 0.000000, -0.092759) 65 Ru ( 0.000000, 0.000000, 0.064103) 66 Ru ( 0.000000, 0.000000, 0.077644) 67 Ru ( 0.000000, 0.000000, -0.132251) 68 O ( 0.000000, 0.000000, -0.012129) 69 Ni ( 0.000000, 0.000000, 1.095749) 70 Ni ( 0.000000, 0.000000, 1.182901) 71 O ( 0.000000, 0.000000, 0.045514) 72 Ni ( 0.000000, 0.000000, 1.020438) 73 O ( 0.000000, 0.000000, 0.006964) 74 H ( 0.000000, 0.000000, 0.000043) Energy contributions relative to reference atoms: (reference = -2814596.488686) Kinetic: +399.504717 Potential: -552.920705 External: +0.000000 XC: -394.535369 Entropy (-ST): -0.361749 Local: +24.512599 -------------------------- Free energy: -523.800507 Extrapolated: -523.619632 Dipole-layer corrected work functions: 5.628819, 5.603375 eV Spin contamination: 2.666769 electrons Fermi level: -5.61610 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -5.82308 0.32811 -5.56619 0.08977 0 341 -5.79543 0.32435 -5.51114 0.03639 0 342 -5.72043 0.29653 -5.46386 0.01515 0 343 -5.69826 0.27932 -5.46209 0.01465 1 340 -5.79269 0.32386 -5.53017 0.05069 1 341 -5.74547 0.31002 -5.48295 0.02173 1 342 -5.72614 0.30011 -5.45167 0.01199 1 343 -5.69209 0.27351 -5.38047 0.00297 No gap Forces in eV/Ang: 0 O -0.00031 0.00389 -0.32294 1 O 0.00061 -0.00130 0.35720 2 O -0.47542 -0.00900 -0.67736 3 O 0.47441 -0.01102 -0.67599 4 O -0.00012 0.00488 -0.00038 5 O -0.01118 0.01907 0.49720 6 O 0.00988 0.02868 -0.08153 7 O -0.01073 0.03163 -0.08952 8 O 0.00320 -0.00626 0.00302 9 O -0.00004 0.00150 -0.00208 10 O 0.00042 0.00591 0.00009 11 O -0.00042 0.00457 -0.00024 12 O -0.00182 0.00398 0.00122 13 O 0.01411 0.00003 0.01399 14 O -0.00143 0.00681 -0.31145 15 O -0.00044 0.01964 0.35320 16 O -0.48291 0.00448 -0.67317 17 O 0.48146 0.00475 -0.67215 18 O 0.00027 -0.00187 0.00891 19 O -0.00419 0.05312 0.24085 20 O -0.05487 0.01092 -0.07922 21 O 0.05393 0.00795 -0.08520 22 O 0.00137 0.00375 0.02001 23 O -0.00323 0.00177 -0.01294 24 O 0.00475 0.00197 -0.00278 25 O -0.00266 0.00289 -0.00426 26 O -0.00174 0.00024 -0.01044 27 O 0.03138 -0.00804 0.01612 28 O -0.01745 -0.01280 0.01906 29 O -0.00586 -0.00187 -0.33033 30 O 0.00137 -0.01198 0.32224 31 O -0.45470 0.00798 -0.67593 32 O 0.45625 0.00733 -0.67527 33 O -0.00020 -0.00350 0.00476 34 O -0.01127 -0.00343 0.62026 35 O 0.02195 -0.02101 -0.09377 36 O -0.02261 -0.02133 -0.10026 37 O -0.00431 0.00571 0.00348 38 O 0.00010 -0.00382 0.00171 39 O -0.00160 0.00429 0.00032 40 O 0.00047 0.00357 -0.00036 41 O 0.02674 -0.00208 0.02857 42 O 0.01383 0.01768 0.00075 43 O -0.02141 0.02300 0.00309 44 O -0.00072 -0.00716 1.65218 45 O 0.00062 0.00157 1.64873 46 O 0.00044 0.00125 1.65026 47 Ru -0.00040 0.01304 1.64593 48 Ru 0.00096 0.00215 -2.52833 49 Ru -0.00149 -0.00172 0.17190 50 Ru 0.00799 0.00411 -0.35862 51 Ru 0.00052 0.00517 -0.00475 52 Ru -0.00031 0.01347 -0.00407 53 Ru -0.00182 0.01408 -0.01165 54 Ru 0.00018 -0.00450 -0.00317 55 Ru 0.00050 0.00843 1.68803 56 Ru -0.00185 -0.00128 -2.50668 57 Ru 0.00088 -0.04466 0.37632 58 Ru 0.00813 0.05993 -0.24448 59 Ru 0.00103 -0.00210 -0.00615 60 Ru -0.00084 0.00003 -0.01298 61 Ru 0.00688 -0.02254 0.00850 62 Ru 0.00068 -0.02267 1.65012 63 Ru -0.00134 -0.00485 -2.52312 64 Ru -0.00534 0.05655 0.41200 65 Ru 0.01051 -0.06201 -0.29981 66 Ru -0.00103 0.00136 -0.00863 67 Ru 0.00163 -0.01335 -0.01136 68 O 0.00119 -0.00738 0.01462 69 Ni 0.00023 -0.00254 0.00621 70 Ni -0.00437 0.00127 0.00694 71 O -0.01440 -0.00137 0.01669 72 Ni 0.00051 0.01106 0.01122 73 O 0.01023 -0.00836 -0.03293 74 H 0.02348 0.02173 -0.00005 Writing to Ni-ABD24-OOH1-re-re-re-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 6.971 6.970 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 628.299 628.299 0.9% | Hamiltonian: 27.164 0.020 0.0% | Atomic: 2.994 0.024 0.0% | XC Correction: 2.970 2.970 0.0% | Calculate atomic Hamiltonians: 0.321 0.321 0.0% | Communicate: 10.511 10.511 0.0% | Hartree integrate/restrict: 0.187 0.187 0.0% | Initialize Hamiltonian: 0.001 0.001 0.0% | Poisson: 5.277 2.416 0.0% | Communicate bwd 0: 0.497 0.497 0.0% | Communicate bwd 1: 0.500 0.500 0.0% | Communicate fwd 0: 0.423 0.423 0.0% | Communicate fwd 1: 0.528 0.528 0.0% | fft: 0.426 0.426 0.0% | fft2: 0.487 0.487 0.0% | XC 3D grid: 7.829 7.829 0.0% | vbar: 0.025 0.025 0.0% | LCAO initialization: 10.230 0.716 0.0% | LCAO eigensolver: 2.337 0.003 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 1.635 1.635 0.0% | Orbital Layouts: 0.693 0.693 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.006 0.006 0.0% | LCAO to grid: 6.183 6.183 0.0% | Set positions (LCAO WFS): 0.994 0.789 0.0% | Basic WFS set positions: 0.002 0.002 0.0% | Basis functions set positions: 0.000 0.000 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.099 0.099 0.0% | mktci: 0.104 0.104 0.0% | Redistribute: 0.030 0.030 0.0% | SCF-cycle: 66713.537 48.310 0.1% | Davidson: 65457.541 9932.676 14.2% |-----| Apply hamiltonian: 1127.509 1127.509 1.6% || Subspace diag: 10775.434 0.474 0.0% | calc_h_matrix: 3701.213 2601.527 3.7% || Apply hamiltonian: 1099.685 1099.685 1.6% || diagonalize: 409.329 409.329 0.6% | rotate_psi: 6664.418 6664.418 9.5% |---| calc. matrices: 26424.822 18425.946 26.3% |----------| Apply hamiltonian: 7998.875 7998.875 11.4% |----| diagonalize: 4135.164 4135.164 5.9% |-| rotate_psi: 13061.936 13061.936 18.7% |------| Density: 157.173 0.027 0.0% | Atomic density matrices: 19.948 19.948 0.0% | Mix: 8.299 8.299 0.0% | Multipole moments: 0.822 0.822 0.0% | Pseudo density: 128.078 128.050 0.2% | Symmetrize density: 0.027 0.027 0.0% | Hamiltonian: 788.394 0.566 0.0% | Atomic: 86.464 0.724 0.0% | XC Correction: 85.740 85.740 0.1% | Calculate atomic Hamiltonians: 9.160 9.160 0.0% | Communicate: 311.138 311.138 0.4% | Hartree integrate/restrict: 5.145 5.145 0.0% | Poisson: 150.601 68.944 0.1% | Communicate bwd 0: 14.414 14.414 0.0% | Communicate bwd 1: 14.250 14.250 0.0% | Communicate fwd 0: 12.067 12.067 0.0% | Communicate fwd 1: 15.157 15.157 0.0% | fft: 12.150 12.150 0.0% | fft2: 13.618 13.618 0.0% | XC 3D grid: 224.628 224.628 0.3% | vbar: 0.693 0.693 0.0% | Orthonormalize: 262.119 0.023 0.0% | calc_s_matrix: 42.041 42.041 0.1% | inverse-cholesky: 108.297 108.297 0.2% | projections: 0.005 0.005 0.0% | rotate_psi_s: 111.753 111.753 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 2548.813 2548.813 3.6% || ------------------------------------------------------------------- Total: 69935.045 100.0% Memory usage: 733.56 MiB Date: Thu Oct 20 22:17:49 2022