___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node490.cluster Date: Thu Sep 22 14:30:49 2022 Arch: x86_64 Pid: 13572 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: {density: 0.0008, eigenstates: 1e-06} eigensolver: {name: dav, niter: 3} 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 Reference energy: -2896463.368244 Spin-polarized calculation. Magnetic moment: 2.200000 Occupation numbers: Fermi-Dirac: width=0.0500 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0008 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=3, smin=None, normalize=True) Densities: Coarse grid: 32*48*164 grid Fine grid: 64*96*328 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*328 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: 89.35 MiB Calculator: 356.59 MiB Density: 12.13 MiB Arrays: 3.28 MiB Localized functions: 7.91 MiB Mixer: 0.94 MiB Hamiltonian: 2.97 MiB Arrays: 2.44 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.53 MiB Wavefunctions: 341.49 MiB Arrays psit_nG: 234.00 MiB Eigensolver: 105.36 MiB Projections: 1.03 MiB Projectors: 1.10 MiB Total number of cores used: 40 Parallelization over k-points and spin: 2 Domain decomposition: 1 x 2 x 10 Number of atoms: 74 Number of atomic orbitals: 510 Number of bands in calculation: 416 Bands to converge: occupied states only Number of valence electrons: 684 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 416 bands from LCAO basis set O O Ru O O O Ni Ni O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 13.197695 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 12.486337 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 4 O 3.199766 -0.010260 16.403941 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 15.684032 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 8 O 0.007730 0.051603 19.612436 ( 0.0000, 0.0000, 0.0000) 9 O 3.202802 0.031247 18.950601 ( 0.0000, 0.0000, 0.0000) 10 O 1.248116 1.562727 17.649688 ( 0.0000, 0.0000, 0.0000) 11 O 5.156964 1.560594 17.649929 ( 0.0000, 0.0000, 0.0000) 12 O 0.003702 0.019714 22.015342 ( 0.0000, 0.0000, 0.0000) 13 O 4.416781 1.604335 20.919036 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 13.197695 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 12.486337 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 18 O 3.198489 3.117004 16.395280 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 15.684032 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 22 O 0.003372 3.078088 19.610368 ( 0.0000, 0.0000, 0.0000) 23 O 3.201664 3.124977 18.852347 ( 0.0000, 0.0000, 0.0000) 24 O 1.251790 4.677811 17.654459 ( 0.0000, 0.0000, 0.0000) 25 O 5.150018 4.676785 17.654814 ( 0.0000, 0.0000, 0.0000) 26 O -0.000171 3.046064 22.141195 ( 0.0000, 0.0000, 0.0000) 27 O 4.437249 4.606958 20.999582 ( 0.0000, 0.0000, 0.0000) 28 O 1.966890 4.606988 20.998957 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 13.197695 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 12.486337 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 33 O 3.198882 6.247548 16.410487 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 15.684032 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 37 O 0.002866 6.241346 19.624375 ( 0.0000, 0.0000, 0.0000) 38 O 3.202456 6.212769 18.918111 ( 0.0000, 0.0000, 0.0000) 39 O 1.244703 7.790773 17.672717 ( 0.0000, 0.0000, 0.0000) 40 O 5.160867 7.790868 17.676357 ( 0.0000, 0.0000, 0.0000) 41 O 0.008553 6.336935 22.141473 ( 0.0000, 0.0000, 0.0000) 42 O 4.445323 7.821982 20.822591 ( 0.0000, 0.0000, 0.0000) 43 O 1.963375 7.822486 20.827613 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 10.000000 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 10.000000 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 10.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 11.243168 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 14.440864 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.005574 0.015674 17.691914 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202281 1.525717 17.650918 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203524 -0.022782 21.102112 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003320 1.626518 20.998901 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 11.243168 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 14.440864 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003928 3.122778 17.687550 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200691 4.708760 17.645088 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.201867 3.177975 20.697150 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 11.243168 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 14.440864 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003921 6.226088 17.707709 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202836 7.785274 17.699350 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.005287 7.723259 20.999901 ( 0.0000, 0.0000, 0.0000) 69 O 3.205393 6.348617 22.642728 ( 0.0000, 0.0000, 0.0000) 70 O 3.217114 -0.051310 22.792355 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.202362 6.188834 20.927560 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004857 4.640771 20.913738 ( 0.0000, 0.0000, 1.1000) 73 O 1.985316 1.602976 20.920202 ( 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 32.792355 164 0.2000 Lengths: 6.395400 9.326144 32.792355 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1980 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:32:11 +0.22 +inf -656.010446 3 1 +0.1189 iter: 2 14:33:17 -1.04 -1.00 -648.035193 37 1 +0.0832 iter: 3 14:34:22 -1.52 -1.00 -675.618314 4 1 +0.0718 iter: 4 14:35:27 -1.46 -1.00 -585.998852 37 1 +0.2032 iter: 5 14:36:32 -1.39 -1.12 -573.242475 4 1 +0.0292 iter: 6 14:37:37 -1.65 -1.14 -607.375639 35 1 +0.1112 iter: 7 14:38:43 -1.80 -1.12 -542.552965 37 1 +0.0643 iter: 8 14:39:48 -2.31 -1.26 -538.733503 5 1 +0.0390 iter: 9 14:40:53 -1.89 -1.31 -533.165523 4 1 +0.0319 iter: 10 14:41:58 -2.58 -1.37 -528.790666 3 1 +0.0665 iter: 11 14:43:03 -3.27 -1.40 -525.215584 4 1 +0.0442 iter: 12 14:44:08 -3.29 -1.44 -524.145286 3 1 +0.0693 iter: 13 14:45:14 -3.09 -1.47 -522.940560 3 1 +0.0605 iter: 14 14:46:19 -2.75 -1.49 -523.336432 3 1 +0.0939 iter: 15 14:47:24 -3.60 -1.50 -523.290044 3 1 +0.1409 iter: 16 14:48:29 -3.16 -1.50 -523.407483 3 1 +0.0745 iter: 17 14:49:34 -3.54 -1.50 -521.339969 3 1 +0.0830 iter: 18 14:50:39 -4.21 -1.55 -521.154514 3 1 +0.0892 iter: 19 14:51:44 -3.16 -1.56 -520.587394 3 1 +0.1402 iter: 20 14:52:50 -4.02 -1.60 -520.678784 3 1 +0.1260 iter: 21 14:53:55 -3.83 -1.60 -521.457914 3 1 +0.1224 iter: 22 14:55:00 -3.76 -1.57 -520.810836 2 1 +0.2935 iter: 23 14:56:05 -3.77 -1.60 -521.077268 4 1 +0.2879 iter: 24 14:57:10 -3.46 -1.61 -521.053581 3 1 +0.2081 iter: 25 14:58:15 -3.94 -1.63 -520.334129 3 1 +0.2246 iter: 26 14:59:20 -3.89 -1.67 -520.311156 3 1 +0.2534 iter: 27 15:00:25 -3.25 -1.71 -520.135028 4 1 +0.2646 iter: 28 15:01:31 -4.32 -1.80 -520.116820 3 1 +0.4142 iter: 29 15:02:36 -3.86 -1.80 -521.406461 3 1 +0.2309 iter: 30 15:03:41 -3.73 -1.71 -520.268585 3 1 +0.2075 iter: 31 15:04:46 -4.10 -1.79 -520.539680 4 1 +0.2880 iter: 32 15:05:51 -3.94 -1.81 -520.309433 3 1 +0.2916 iter: 33 15:06:57 -4.90 -1.83 -520.153985 2 1 +0.3232 iter: 34 15:08:02 -3.63 -1.86 -520.834754 3 1 +0.3540 iter: 35 15:09:07 -3.77 -1.88 -520.084700 3 1 +0.3964 iter: 36 15:10:12 -3.58 -1.91 -522.134999 3 1 +0.3633 iter: 37 15:11:17 -3.34 -1.79 -520.991497 3 1 +0.6909 iter: 38 15:12:22 -4.27 -1.85 -520.767240 3 1 +0.6132 iter: 39 15:13:28 -4.22 -1.89 -520.124644 3 1 +0.4012 iter: 40 15:14:33 -4.64 -2.03 -520.119814 2 1 +0.4719 iter: 41 15:15:38 -4.45 -2.04 -520.175460 3 1 +0.4142 iter: 42 15:16:43 -5.09 -2.02 -520.114291 2 1 +0.5573 iter: 43 15:17:48 -4.59 -2.05 -520.294867 2 1 +0.3995 iter: 44 15:18:53 -4.26 -2.02 -520.328818 3 1 +0.4978 iter: 45 15:19:58 -4.59 -2.01 -520.475269 3 1 +0.7500 iter: 46 15:21:03 -3.73 -2.03 -520.522711 3 1 +0.4436 iter: 47 15:22:09 -4.28 -2.20 -520.252234 3 1 +0.4867 iter: 48 15:23:14 -4.81 -2.56 -520.236617 2 1 +0.6054 iter: 49 15:24:19 -4.58 -2.65 -520.221611 3 1 +0.3984 iter: 50 15:25:24 -5.02 -2.90 -520.237749 2 1 +0.6798 iter: 51 15:26:29 -4.95 -2.81 -520.264864 2 1 +0.4146 iter: 52 15:27:34 -4.64 -2.68 -520.324630 2 1 +0.7265 iter: 53 15:28:40 -4.47 -2.66 -520.281935 3 1 +0.1640 iter: 54 15:29:45 -4.25 -2.69 -520.347477 3 1 +0.3107 iter: 55 15:30:50 -4.08 -2.54 -520.468367 3 1 +0.2398 iter: 56 15:31:55 -2.97 -2.56 -520.450778 3 1 +0.8471 iter: 57 15:33:00 -3.28 -2.42 -520.248068 3 1 +0.6362 iter: 58 15:34:06 -4.59 -2.52 -520.239870 2 1 +0.8322 iter: 59 15:35:11 -3.97 -2.63 -520.311721 3 1 +0.3814 iter: 60 15:36:16 -4.31 -2.66 -520.459976 3 1 +0.9535 iter: 61 15:37:21 -3.92 -2.40 -520.351761 2 1 +0.3903 iter: 62 15:38:26 -4.19 -2.66 -520.503983 3 1 +0.5935 iter: 63 15:39:31 -3.15 -2.60 -520.412347 3 1 -0.6589 iter: 64 15:40:36 -3.91 -2.31 -520.387263 2 1 -0.4649 iter: 65 15:41:42 -3.21 -2.38 -520.746777 2 1 +0.4288 iter: 66 15:42:47 -4.22 -2.24 -520.587189 2 1 +0.0430 iter: 67 15:43:52 -4.74 -2.28 -520.412514 2 1 -0.0177 iter: 68 15:44:57 -4.83 -2.42 -520.419000 3 1 -0.2387 iter: 69 15:46:02 -4.83 -2.36 -520.388989 3 1 -0.1280 iter: 70 15:47:07 -4.02 -2.39 -520.528110 3 1 +0.2832 iter: 71 15:48:12 -4.19 -2.29 -520.404266 3 1 +0.0133 iter: 72 15:49:17 -4.18 -2.31 -520.356300 3 1 +0.0214 iter: 73 15:50:23 -4.35 -2.48 -520.294566 3 1 -0.1235 iter: 74 15:51:28 -4.25 -2.50 -520.305663 2 1 -0.4500 iter: 75 15:52:33 -3.91 -2.47 -520.595851 3 1 +0.0699 iter: 76 15:53:38 -4.43 -2.27 -520.389221 3 1 -0.2080 iter: 77 15:54:43 -4.49 -2.53 -520.370720 2 1 -0.0255 iter: 78 15:55:48 -3.95 -2.48 -520.547125 3 1 -0.4217 iter: 79 15:56:53 -4.11 -2.35 -520.431701 3 1 -0.4089 iter: 80 15:57:58 -4.37 -2.52 -520.463201 2 1 -0.3290 iter: 81 15:59:02 -4.65 -2.50 -520.411524 3 1 -0.4963 iter: 82 16:00:06 -4.64 -2.50 -520.506685 2 1 -0.7395 iter: 83 16:01:10 -4.53 -2.37 -520.435725 2 1 -0.7995 iter: 84 16:02:14 -5.22 -2.50 -520.416566 2 1 -0.7759 iter: 85 16:03:19 -3.97 -2.52 -520.558492 2 1 -1.2201 iter: 86 16:04:22 -4.15 -2.53 -520.457863 2 1 -0.9541 iter: 87 16:05:26 -4.99 -2.61 -520.464618 2 1 -1.0099 iter: 88 16:06:31 -4.29 -2.62 -520.514416 3 1 -1.4547 iter: 89 16:07:35 -4.43 -2.59 -520.475399 2 1 -0.9928 iter: 90 16:08:39 -4.88 -2.61 -520.480794 2 1 -0.7999 iter: 91 16:09:43 -4.11 -2.61 -520.521335 3 1 -0.4266 iter: 92 16:10:46 -4.80 -2.54 -520.540595 2 1 -0.6547 iter: 93 16:11:50 -4.28 -2.56 -520.507388 2 1 -0.2638 iter: 94 16:12:54 -4.02 -2.54 -520.549193 3 1 +0.0070 iter: 95 16:13:59 -3.86 -2.43 -520.523045 3 1 -0.3639 iter: 96 16:15:03 -4.14 -2.54 -520.516091 3 1 -0.5780 iter: 97 16:16:07 -3.87 -2.62 -520.557591 2 1 -1.0895 iter: 98 16:17:11 -3.64 -2.60 -520.503443 3 1 -0.2861 iter: 99 16:18:15 -3.92 -2.60 -520.658861 2 1 -0.1140 iter: 100 16:19:19 -3.86 -2.36 -520.513978 2 1 -0.3366 iter: 101 16:20:23 -3.97 -2.62 -520.549040 3 1 -0.3911 iter: 102 16:21:27 -4.38 -2.69 -520.508779 3 1 -0.4492 iter: 103 16:22:32 -4.77 -2.68 -520.563864 2 1 -0.4102 iter: 104 16:23:35 -4.54 -2.55 -520.582005 2 1 -0.5543 iter: 105 16:24:40 -4.77 -2.51 -520.510091 2 1 -0.5171 iter: 106 16:25:44 -4.85 -2.72 -520.500120 3 1 -0.5094 iter: 107 16:26:48 -4.65 -2.93 -520.515517 2 1 -0.5074 iter: 108 16:27:52 -4.66 -3.00 -520.494692 2 1 -0.4441 iter: 109 16:28:56 -4.31 -3.06 -520.532028 2 1 -0.5002 iter: 110 16:30:00 -4.52 -2.66 -520.490869 2 1 -0.4326 iter: 111 16:31:04 -5.28 -3.14 -520.493227 2 1 -0.4636 iter: 112 16:32:08 -5.34 -3.21 -520.498933 2 1 -0.4700 iter: 113 16:33:12 -4.60 -3.20 -520.479620 2 1 -0.4409 iter: 114 16:34:16 -3.67 -3.21 -520.406037 2 1 -0.3269 iter: 115 16:35:20 -4.05 -2.97 -520.454969 2 1 -0.4283 iter: 116 16:36:24 -4.55 -3.12 -520.426368 2 1 -0.3398 iter: 117 16:37:28 -4.84 -3.08 -520.479491 2 1 -0.1999 iter: 118 16:38:32 -5.00 -2.72 -520.438218 2 1 -0.3103 iter: 119 16:39:36 -5.10 -3.14 -520.444826 2 1 -0.3379 iter: 120 16:40:40 -5.46 -3.17 -520.440365 2 1 -0.3425 iter: 121 16:41:44 -5.12 -3.28 -520.455158 2 1 -0.3497 iter: 122 16:42:48 -3.99 -3.19 -520.439449 2 1 +0.0543 iter: 123 16:43:52 -4.14 -2.89 -520.431832 2 1 -0.2275 iter: 124 16:44:56 -5.32 -3.24 -520.432845 2 1 -0.1436 iter: 125 16:46:00 -5.69 -3.02 -520.430763 2 1 -0.1107 iter: 126 16:47:04 -5.70 -3.11 -520.441921 2 1 -0.0618 iter: 127 16:48:08 -5.75 -2.96 -520.439300 2 1 -0.1306 iter: 128 16:49:13 -5.27 -2.96 -520.457541 2 1 -0.0466 iter: 129 16:50:17 -5.58 -2.83 -520.430700 2 1 -0.1336 iter: 130 16:51:21 -5.33 -3.28 -520.440417 2 1 -0.1854 iter: 131 16:52:25 -5.23 -3.19 -520.429953 2 1 -0.0172 iter: 132 16:53:29 -4.92 -3.12 -520.434586 2 1 +0.2666 iter: 133 16:54:33 -4.84 -2.99 -520.464310 3 1 +0.1227 iter: 134 16:55:37 -5.11 -2.72 -520.425522 2 1 +0.2503 iter: 135 16:56:41 -5.31 -3.20 -520.436485 2 1 +0.2262 iter: 136 16:57:45 -5.20 -3.01 -520.428758 2 1 +0.2872 iter: 137 16:58:48 -4.52 -3.08 -520.479610 3 1 +0.4487 iter: 138 16:59:52 -5.00 -2.64 -520.420868 2 1 +0.3370 iter: 139 17:00:56 -4.79 -3.12 -520.436494 3 1 +0.4334 iter: 140 17:02:00 -5.24 -2.93 -520.422996 3 1 +0.4069 iter: 141 17:03:04 -5.58 -3.19 -520.421623 2 1 +0.3918 iter: 142 17:04:08 -5.45 -3.28 -520.424537 2 1 +0.3610 iter: 143 17:05:12 -5.36 -3.04 -520.433540 2 1 +0.3878 iter: 144 17:06:16 -5.35 -3.01 -520.425552 2 1 +0.3133 iter: 145 17:07:19 -5.67 -3.09 -520.425428 2 1 +0.2598 iter: 146 17:08:24 -5.17 -3.22 -520.418184 2 1 +0.4169 iter: 147 17:09:28 -5.44 -3.31 -520.420071 2 1 +0.4877 iter: 148 17:10:32 -5.88 -3.24 -520.420884 2 1 +0.4428 iter: 149 17:11:36 -5.48 -3.24 -520.442179 2 1 +0.5133 iter: 150 17:12:40 -5.37 -2.90 -520.521908 3 1 +0.4990 iter: 151 17:13:44 -4.91 -2.56 -520.425823 2 1 +0.6242 iter: 152 17:14:48 -4.42 -3.11 -520.558941 3 1 +1.0453 iter: 153 17:15:52 -4.16 -2.75 -520.417842 3 1 +0.4291 iter: 154 17:16:55 -5.24 -3.19 -520.414959 2 1 +0.5220 iter: 155 17:18:00 -5.45 -3.15 -520.413321 2 1 +0.5420 iter: 156 17:19:05 -5.12 -3.19 -520.423743 2 1 +0.4630 iter: 157 17:20:09 -4.99 -2.97 -520.453580 2 1 +0.4346 iter: 158 17:21:13 -5.40 -2.80 -520.414845 2 1 +0.3986 iter: 159 17:22:18 -5.31 -3.28 -520.426462 2 1 +0.2899 iter: 160 17:23:22 -4.69 -3.19 -520.415414 2 1 +0.6337 iter: 161 17:24:27 -5.25 -3.13 -520.419723 2 1 +0.5845 iter: 162 17:25:33 -5.38 -3.14 -520.436101 2 1 +0.6790 iter: 163 17:26:38 -5.43 -2.82 -520.417260 2 1 +0.6643 iter: 164 17:27:43 -5.15 -3.10 -520.453212 3 1 +0.6740 iter: 165 17:28:49 -4.75 -2.95 -520.423021 3 1 +0.7726 iter: 166 17:29:54 -4.97 -3.03 -520.475155 2 1 +0.8478 iter: 167 17:30:59 -5.25 -2.70 -520.420193 2 1 +0.9461 iter: 168 17:32:05 -4.87 -3.17 -520.487502 2 1 +1.0531 iter: 169 17:33:10 -5.60 -2.62 -520.450318 2 1 +1.0676 iter: 170 17:34:15 -4.53 -2.79 -520.498358 2 1 +1.4644 iter: 171 17:35:21 -3.89 -2.89 -520.447351 2 1 +0.5029 iter: 172 17:36:26 -4.99 -2.88 -520.422746 3 1 +0.6558 iter: 173 17:37:32 -4.80 -3.06 -520.416090 2 1 +0.8921 iter: 174 17:38:37 -5.03 -3.02 -520.437300 2 1 +0.7392 iter: 175 17:39:43 -5.52 -2.89 -520.433569 2 1 +0.8228 iter: 176 17:40:48 -5.37 -2.87 -520.408325 2 1 +0.8633 iter: 177 17:41:53 -6.12 -3.16 -520.408248 2 1 +0.8908 Converged after 177 iterations. Dipole moment: (-62.105479, -50.818727, -0.409551) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.808765) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000308) 1 O ( 0.000000, 0.000000, 0.005419) 2 O ( 0.000000, 0.000000, -0.005385) 3 O ( 0.000000, 0.000000, -0.005415) 4 O ( 0.000000, 0.000000, 0.003735) 5 O ( 0.000000, 0.000000, -0.000646) 6 O ( 0.000000, 0.000000, -0.000434) 7 O ( 0.000000, 0.000000, -0.000419) 8 O ( 0.000000, 0.000000, 0.008224) 9 O ( 0.000000, 0.000000, -0.005085) 10 O ( 0.000000, 0.000000, 0.001198) 11 O ( 0.000000, 0.000000, 0.001122) 12 O ( 0.000000, 0.000000, -0.022972) 13 O ( 0.000000, 0.000000, -0.000584) 14 O ( 0.000000, 0.000000, 0.002405) 15 O ( 0.000000, 0.000000, 0.005720) 16 O ( 0.000000, 0.000000, 0.009436) 17 O ( 0.000000, 0.000000, 0.009462) 18 O ( 0.000000, 0.000000, -0.000948) 19 O ( 0.000000, 0.000000, -0.000386) 20 O ( 0.000000, 0.000000, 0.001962) 21 O ( 0.000000, 0.000000, 0.002001) 22 O ( 0.000000, 0.000000, -0.044730) 23 O ( 0.000000, 0.000000, 0.001443) 24 O ( 0.000000, 0.000000, 0.003862) 25 O ( 0.000000, 0.000000, 0.003874) 26 O ( 0.000000, 0.000000, 0.062144) 27 O ( 0.000000, 0.000000, 0.055148) 28 O ( 0.000000, 0.000000, 0.056253) 29 O ( 0.000000, 0.000000, 0.004465) 30 O ( 0.000000, 0.000000, 0.007386) 31 O ( 0.000000, 0.000000, -0.000066) 32 O ( 0.000000, 0.000000, -0.000096) 33 O ( 0.000000, 0.000000, -0.002933) 34 O ( 0.000000, 0.000000, 0.000613) 35 O ( 0.000000, 0.000000, 0.000064) 36 O ( 0.000000, 0.000000, 0.000096) 37 O ( 0.000000, 0.000000, -0.046223) 38 O ( 0.000000, 0.000000, 0.003881) 39 O ( 0.000000, 0.000000, 0.001071) 40 O ( 0.000000, 0.000000, 0.001042) 41 O ( 0.000000, 0.000000, -0.018252) 42 O ( 0.000000, 0.000000, 0.019346) 43 O ( 0.000000, 0.000000, 0.019256) 44 O ( 0.000000, 0.000000, 0.131083) 45 O ( 0.000000, 0.000000, 0.005156) 46 O ( 0.000000, 0.000000, -0.063780) 47 Ru ( 0.000000, 0.000000, -0.273984) 48 Ru ( 0.000000, 0.000000, 0.712225) 49 Ru ( 0.000000, 0.000000, -0.022997) 50 Ru ( 0.000000, 0.000000, 0.025926) 51 Ru ( 0.000000, 0.000000, -0.001002) 52 Ru ( 0.000000, 0.000000, 0.035220) 53 Ru ( 0.000000, 0.000000, 0.080139) 54 Ru ( 0.000000, 0.000000, 0.202980) 55 Ru ( 0.000000, 0.000000, 0.058658) 56 Ru ( 0.000000, 0.000000, -0.697391) 57 Ru ( 0.000000, 0.000000, 0.006524) 58 Ru ( 0.000000, 0.000000, -0.013495) 59 Ru ( 0.000000, 0.000000, 0.049714) 60 Ru ( 0.000000, 0.000000, -0.057298) 61 Ru ( 0.000000, 0.000000, 0.174002) 62 Ru ( 0.000000, 0.000000, 0.253454) 63 Ru ( 0.000000, 0.000000, 0.279887) 64 Ru ( 0.000000, 0.000000, 0.020877) 65 Ru ( 0.000000, 0.000000, 0.003759) 66 Ru ( 0.000000, 0.000000, 0.066938) 67 Ru ( 0.000000, 0.000000, -0.076390) 68 Ru ( 0.000000, 0.000000, -0.170724) 69 O ( 0.000000, 0.000000, -0.117572) 70 O ( 0.000000, 0.000000, 0.024041) 71 Ni ( 0.000000, 0.000000, 0.668184) 72 Ni ( 0.000000, 0.000000, -0.702564) 73 O ( 0.000000, 0.000000, -0.000642) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +396.819547 Potential: -554.437853 External: +0.000000 XC: -386.421164 Entropy (-ST): -0.442027 Local: +23.852236 -------------------------- Free energy: -520.629262 Extrapolated: -520.408248 Dipole-layer corrected work functions: 5.671487, 6.914029 eV Spin contamination: 3.024992 electrons Fermi level: -6.29276 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.39434 0.29469 -6.33686 0.23575 0 341 -6.37891 0.28284 -6.30359 0.18465 0 342 -6.29237 0.16602 -6.25066 0.10038 0 343 -6.28523 0.15415 -6.23599 0.08105 1 340 -6.36396 0.26865 -6.31490 0.20298 1 341 -6.30995 0.19504 -6.29147 0.16451 1 342 -6.27839 0.14289 -6.25760 0.11038 1 343 -6.24521 0.09290 -6.23342 0.07794 No gap Forces in eV/Ang: 0 O 0.00035 0.00903 -0.32040 1 O -0.00031 -0.04171 0.45462 2 O -0.53891 -0.00388 -0.69337 3 O 0.53865 -0.00370 -0.69357 4 O 0.00590 -0.05258 -0.06229 5 O 0.00928 0.01794 0.43543 6 O 0.01640 0.00190 -0.07242 7 O -0.01536 0.00080 -0.06884 8 O -0.00005 0.02715 -0.03672 9 O 0.00743 0.05364 0.07712 10 O -0.00465 0.01188 -0.03582 11 O -0.03623 0.02283 -0.01693 12 O -0.00843 -0.04074 -0.17771 13 O 0.00074 -0.05709 0.00263 14 O 0.00044 0.00006 -0.40966 15 O 0.00062 0.05280 0.49923 16 O -0.55939 -0.00597 -0.68994 17 O 0.55909 -0.00588 -0.69011 18 O 0.01448 0.06511 -0.12154 19 O 0.00851 -0.01388 0.58976 20 O -0.02448 0.00168 -0.07145 21 O 0.02523 0.00139 -0.06822 22 O -0.00706 -0.15953 -0.08830 23 O 0.01680 -0.06527 0.03184 24 O 0.00115 0.02070 -0.01194 25 O -0.00140 0.03436 -0.01427 26 O 0.01309 -0.26968 -0.04848 27 O 0.05641 -0.28674 -0.13152 28 O -0.06480 -0.29441 -0.12961 29 O 0.00048 0.01029 -0.38211 30 O 0.00028 -0.01172 0.45321 31 O -0.38037 0.01083 -0.67863 32 O 0.37985 0.01068 -0.67876 33 O 0.00885 -0.00639 -0.02798 34 O 0.00775 0.10661 0.68028 35 O 0.02055 0.01043 -0.08703 36 O -0.01958 0.01139 -0.08429 37 O 0.01450 0.19304 -0.05782 38 O -0.02529 -0.02892 0.14744 39 O -0.03841 -0.01252 0.04463 40 O -0.00678 -0.00525 0.01455 41 O 0.02810 0.17231 -0.10866 42 O 0.02765 0.14851 -0.10039 43 O -0.01973 0.15431 -0.10568 44 O 0.00008 0.08824 1.39561 45 O 0.00012 0.05584 1.27951 46 O 0.00006 -0.14704 1.41980 47 Ru 0.00011 0.02011 1.67073 48 Ru 0.00047 0.02366 -2.40905 49 Ru 0.00004 0.01374 0.24239 50 Ru -0.00462 0.00324 -0.29350 51 Ru -0.00440 0.00699 0.00505 52 Ru 0.00392 -0.02091 0.06642 53 Ru -0.00406 -0.06140 -0.13122 54 Ru 0.00594 0.26228 0.08537 55 Ru 0.00034 -0.00818 1.78917 56 Ru 0.00049 0.00137 -2.42796 57 Ru -0.00181 -0.02314 0.37693 58 Ru -0.00356 0.02684 -0.31649 59 Ru -0.00447 -0.12231 -0.00749 60 Ru 0.00490 -0.06015 0.03337 61 Ru -0.00381 0.23333 -0.05229 62 Ru 0.00023 -0.01043 1.70123 63 Ru 0.00059 -0.02325 -2.20798 64 Ru -0.00100 0.05832 0.28616 65 Ru -0.00368 -0.05870 -0.24537 66 Ru -0.00631 0.12644 -0.03211 67 Ru -0.00178 0.07476 -0.04749 68 Ru -0.00659 -0.06640 0.03203 69 O 0.01219 -0.08714 -0.02573 70 O -0.03887 0.10426 -0.01311 71 Ni 0.00832 0.18087 -0.43724 72 Ni -0.00858 -0.04914 0.09605 73 O 0.02131 -0.05254 0.01055 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru O O O Ni Ni O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 13.197695 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 12.486337 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 4 O 3.199850 -0.011012 16.403051 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 15.684032 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 8 O 0.007730 0.051991 19.611911 ( 0.0000, 0.0000, 0.0000) 9 O 3.202909 0.032013 18.951703 ( 0.0000, 0.0000, 0.0000) 10 O 1.248050 1.562897 17.649176 ( 0.0000, 0.0000, 0.0000) 11 O 5.156446 1.560920 17.649687 ( 0.0000, 0.0000, 0.0000) 12 O 0.003582 0.019132 22.012803 ( 0.0000, 0.0000, 0.0000) 13 O 4.416792 1.603519 20.919073 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 13.197695 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 12.486337 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 18 O 3.198695 3.117934 16.393544 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 15.684032 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 22 O 0.003271 3.075809 19.609107 ( 0.0000, 0.0000, 0.0000) 23 O 3.201904 3.124045 18.852801 ( 0.0000, 0.0000, 0.0000) 24 O 1.251807 4.678107 17.654289 ( 0.0000, 0.0000, 0.0000) 25 O 5.149998 4.677276 17.654610 ( 0.0000, 0.0000, 0.0000) 26 O 0.000016 3.042212 22.140503 ( 0.0000, 0.0000, 0.0000) 27 O 4.438055 4.602862 20.997703 ( 0.0000, 0.0000, 0.0000) 28 O 1.965965 4.602782 20.997105 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 13.197695 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 12.486337 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 33 O 3.199009 6.247457 16.410088 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 15.684032 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 37 O 0.003073 6.244103 19.623549 ( 0.0000, 0.0000, 0.0000) 38 O 3.202095 6.212355 18.920217 ( 0.0000, 0.0000, 0.0000) 39 O 1.244154 7.790594 17.673354 ( 0.0000, 0.0000, 0.0000) 40 O 5.160770 7.790793 17.676565 ( 0.0000, 0.0000, 0.0000) 41 O 0.008954 6.339396 22.139921 ( 0.0000, 0.0000, 0.0000) 42 O 4.445718 7.824103 20.821157 ( 0.0000, 0.0000, 0.0000) 43 O 1.963093 7.824690 20.826103 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 10.000000 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 10.000000 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 10.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 11.243168 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 14.440864 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.005512 0.015774 17.691986 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202337 1.525418 17.651867 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203466 -0.023659 21.100238 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003405 1.630264 21.000121 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 11.243168 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 14.440864 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003864 3.121031 17.687444 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200761 4.707901 17.645565 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.201813 3.181308 20.696403 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 11.243168 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 14.440864 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003831 6.227895 17.707250 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202811 7.786342 17.698672 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.005193 7.722311 21.000358 ( 0.0000, 0.0000, 0.0000) 69 O 3.205568 6.347372 22.642361 ( 0.0000, 0.0000, 0.0000) 70 O 3.216559 -0.049821 22.792167 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.202481 6.191418 20.921314 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004734 4.640068 20.915110 ( 0.0000, 0.0000, 1.1000) 73 O 1.985620 1.602226 20.920353 ( 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 32.792355 164 0.2000 Lengths: 6.395400 9.326144 32.792355 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1980 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:44:25 -3.29 +inf -521.531443 3 1 +1.1720 iter: 2 17:45:30 -2.92 -2.13 -534.323876 4 1 +0.7064 iter: 3 17:46:35 -2.92 -1.52 -520.678810 3 1 +1.2435 iter: 4 17:47:41 -3.94 -2.41 -520.438035 3 1 +1.1816 iter: 5 17:48:47 -4.82 -2.85 -520.427354 2 1 +1.1565 iter: 6 17:49:52 -4.37 -2.94 -520.418106 2 1 +0.9938 iter: 7 17:50:58 -4.73 -3.15 -520.421374 3 1 +0.8477 iter: 8 17:52:04 -5.65 -3.14 -520.417798 2 1 +0.8240 iter: 9 17:53:08 -5.38 -3.27 -520.425505 2 1 +0.6116 iter: 10 17:54:11 -5.06 -3.23 -520.418645 2 1 +0.9678 iter: 11 17:55:15 -5.58 -3.14 -520.417869 2 1 +0.7797 iter: 12 17:56:20 -5.95 -3.36 -520.418204 2 1 +0.8008 iter: 13 17:57:24 -5.56 -3.37 -520.423604 2 1 +0.6750 iter: 14 17:58:28 -5.30 -3.29 -520.422743 2 1 +0.8417 iter: 15 17:59:33 -5.48 -3.15 -520.426867 2 1 +0.7079 iter: 16 18:00:37 -5.63 -3.20 -520.453054 2 1 +0.7910 iter: 17 18:01:42 -5.23 -2.83 -520.430478 2 1 +0.5177 iter: 18 18:02:46 -5.26 -3.26 -520.446923 2 1 +0.4416 iter: 19 18:03:50 -4.45 -3.07 -520.429323 3 1 +0.6893 iter: 20 18:04:55 -5.27 -3.08 -520.431602 2 1 +0.5708 iter: 21 18:05:59 -5.66 -3.05 -520.424036 2 1 +0.5746 iter: 22 18:07:04 -4.67 -3.20 -520.460193 2 1 +0.6736 iter: 23 18:08:08 -4.74 -2.95 -520.438741 2 1 +0.5145 iter: 24 18:09:13 -5.41 -2.97 -520.433536 2 1 +0.4597 iter: 25 18:10:17 -4.63 -3.11 -520.656034 2 1 +0.6592 iter: 26 18:11:22 -4.59 -2.41 -520.440867 2 1 +0.2817 iter: 27 18:12:26 -4.53 -3.00 -520.519932 2 1 +0.1142 iter: 28 18:13:30 -5.51 -2.66 -520.492496 2 1 +0.1319 iter: 29 18:14:34 -4.89 -2.76 -520.456896 2 1 +0.1457 iter: 30 18:15:38 -4.14 -2.88 -520.437993 3 1 +0.2875 iter: 31 18:16:43 -4.37 -2.81 -520.452088 2 1 -0.0400 iter: 32 18:17:47 -4.46 -2.99 -520.427419 2 1 +0.1114 iter: 33 18:18:51 -4.18 -3.01 -520.438184 2 1 +0.2151 iter: 34 18:19:55 -4.31 -2.99 -520.495868 3 1 +0.2909 iter: 35 18:21:00 -4.63 -2.70 -520.430976 3 1 +0.1111 iter: 36 18:22:06 -4.63 -3.05 -520.433803 2 1 -0.2272 iter: 37 18:23:11 -4.18 -3.06 -520.434337 3 1 +0.3345 iter: 38 18:24:16 -4.45 -3.07 -520.453069 3 1 +0.4243 iter: 39 18:25:21 -4.57 -2.92 -520.432926 3 1 +0.1726 iter: 40 18:26:26 -4.22 -3.01 -520.465657 3 1 +0.2934 iter: 41 18:27:31 -4.41 -2.94 -520.525061 2 1 +0.0628 iter: 42 18:28:36 -4.58 -2.58 -520.504573 2 1 +0.0359 iter: 43 18:29:41 -5.03 -2.86 -520.525356 2 1 +0.0024 iter: 44 18:30:46 -4.03 -2.81 -520.448815 3 1 -0.0115 iter: 45 18:31:52 -4.69 -2.89 -520.461287 2 1 -0.0912 iter: 46 18:32:57 -4.47 -2.69 -520.570690 3 1 +0.1623 iter: 47 18:34:02 -4.40 -2.52 -520.442743 2 1 -0.0682 iter: 48 18:35:07 -5.04 -2.80 -520.420478 2 1 -0.0276 iter: 49 18:36:12 -4.65 -2.96 -520.427167 3 1 -0.0796 iter: 50 18:37:17 -4.44 -3.00 -520.440169 2 1 +0.0461 iter: 51 18:38:22 -4.21 -2.98 -520.461352 3 1 +0.3148 iter: 52 18:39:27 -4.57 -2.94 -520.533764 2 1 +0.0823 iter: 53 18:40:32 -3.95 -2.61 -520.630336 3 1 +0.5163 iter: 54 18:41:37 -3.79 -2.63 -520.499863 2 1 -0.2804 iter: 55 18:42:42 -4.42 -2.77 -520.496604 3 1 -0.2065 iter: 56 18:43:47 -4.56 -2.78 -520.524349 2 1 -0.3732 iter: 57 18:44:52 -4.79 -2.66 -520.482427 2 1 -0.4333 iter: 58 18:45:57 -5.55 -3.04 -520.469071 2 1 -0.3779 iter: 59 18:47:02 -3.73 -3.10 -520.623245 2 1 -1.0678 iter: 60 18:48:07 -3.50 -2.71 -520.491341 3 1 -0.3265 iter: 61 18:49:12 -4.62 -3.01 -520.492346 2 1 -0.3185 iter: 62 18:50:17 -4.47 -3.17 -520.559428 2 1 -0.3393 iter: 63 18:51:22 -5.02 -2.67 -520.519493 3 1 -0.3797 iter: 64 18:52:27 -5.94 -3.02 -520.516236 2 1 -0.3637 iter: 65 18:53:31 -4.94 -3.06 -520.495438 2 1 -0.2127 iter: 66 18:54:36 -4.38 -3.09 -520.558376 2 1 -0.3713 iter: 67 18:55:41 -3.97 -2.79 -520.495533 2 1 -0.2131 iter: 68 18:56:46 -4.35 -2.87 -520.461718 3 1 -0.0843 iter: 69 18:57:51 -4.33 -3.12 -520.507463 3 1 -0.2659 iter: 70 18:58:56 -4.21 -2.88 -520.534585 2 1 -0.3962 iter: 71 18:59:59 -3.92 -2.84 -520.574639 3 1 -0.7918 iter: 72 19:01:03 -3.85 -2.85 -520.508145 3 1 -0.2669 iter: 73 19:02:07 -4.31 -3.22 -520.491765 3 1 -0.1586 iter: 74 19:03:11 -3.95 -3.18 -520.532899 2 1 -0.4230 iter: 75 19:04:15 -4.15 -3.03 -520.502714 2 1 -0.1632 iter: 76 19:05:19 -4.17 -3.17 -520.504249 2 1 -0.0598 iter: 77 19:06:23 -3.79 -2.82 -520.522277 2 1 -0.2342 iter: 78 19:07:27 -4.22 -3.13 -520.534263 2 1 -0.3175 iter: 79 19:08:31 -5.02 -3.03 -520.535241 2 1 -0.2585 iter: 80 19:09:35 -4.95 -3.04 -520.528809 2 1 -0.2779 iter: 81 19:10:39 -5.13 -3.25 -520.530281 2 1 -0.2518 iter: 82 19:11:43 -6.12 -3.38 -520.528252 2 1 -0.2400 Converged after 82 iterations. Dipole moment: (-62.106216, -50.778385, -0.383720) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.289533) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000766) 1 O ( 0.000000, 0.000000, 0.005086) 2 O ( 0.000000, 0.000000, -0.001587) 3 O ( 0.000000, 0.000000, -0.001601) 4 O ( 0.000000, 0.000000, 0.004174) 5 O ( 0.000000, 0.000000, -0.002805) 6 O ( 0.000000, 0.000000, -0.000199) 7 O ( 0.000000, 0.000000, -0.000200) 8 O ( 0.000000, 0.000000, 0.011433) 9 O ( 0.000000, 0.000000, -0.006319) 10 O ( 0.000000, 0.000000, 0.000637) 11 O ( 0.000000, 0.000000, 0.000604) 12 O ( 0.000000, 0.000000, -0.023428) 13 O ( 0.000000, 0.000000, 0.005522) 14 O ( 0.000000, 0.000000, 0.002994) 15 O ( 0.000000, 0.000000, -0.000616) 16 O ( 0.000000, 0.000000, 0.006366) 17 O ( 0.000000, 0.000000, 0.006353) 18 O ( 0.000000, 0.000000, 0.007307) 19 O ( 0.000000, 0.000000, -0.000020) 20 O ( 0.000000, 0.000000, -0.000033) 21 O ( 0.000000, 0.000000, -0.000030) 22 O ( 0.000000, 0.000000, -0.052769) 23 O ( 0.000000, 0.000000, 0.001481) 24 O ( 0.000000, 0.000000, 0.003249) 25 O ( 0.000000, 0.000000, 0.003300) 26 O ( 0.000000, 0.000000, 0.016632) 27 O ( 0.000000, 0.000000, 0.054386) 28 O ( 0.000000, 0.000000, 0.054884) 29 O ( 0.000000, 0.000000, 0.007297) 30 O ( 0.000000, 0.000000, 0.005246) 31 O ( 0.000000, 0.000000, 0.010139) 32 O ( 0.000000, 0.000000, 0.010190) 33 O ( 0.000000, 0.000000, 0.002780) 34 O ( 0.000000, 0.000000, -0.000568) 35 O ( 0.000000, 0.000000, 0.002875) 36 O ( 0.000000, 0.000000, 0.002859) 37 O ( 0.000000, 0.000000, -0.046271) 38 O ( 0.000000, 0.000000, 0.002345) 39 O ( 0.000000, 0.000000, -0.000331) 40 O ( 0.000000, 0.000000, -0.000275) 41 O ( 0.000000, 0.000000, 0.034882) 42 O ( 0.000000, 0.000000, 0.014752) 43 O ( 0.000000, 0.000000, 0.014659) 44 O ( 0.000000, 0.000000, -0.022103) 45 O ( 0.000000, 0.000000, 0.119261) 46 O ( 0.000000, 0.000000, -0.061116) 47 Ru ( 0.000000, 0.000000, 0.044359) 48 Ru ( 0.000000, 0.000000, 0.567332) 49 Ru ( 0.000000, 0.000000, 0.036275) 50 Ru ( 0.000000, 0.000000, 0.020412) 51 Ru ( 0.000000, 0.000000, -0.024916) 52 Ru ( 0.000000, 0.000000, -0.031326) 53 Ru ( 0.000000, 0.000000, 0.070467) 54 Ru ( 0.000000, 0.000000, 0.056796) 55 Ru ( 0.000000, 0.000000, -0.171534) 56 Ru ( 0.000000, 0.000000, 0.322953) 57 Ru ( 0.000000, 0.000000, -0.036709) 58 Ru ( 0.000000, 0.000000, -0.013178) 59 Ru ( 0.000000, 0.000000, 0.063351) 60 Ru ( 0.000000, 0.000000, 0.025152) 61 Ru ( 0.000000, 0.000000, 0.327360) 62 Ru ( 0.000000, 0.000000, 0.302294) 63 Ru ( 0.000000, 0.000000, -0.791632) 64 Ru ( 0.000000, 0.000000, 0.047183) 65 Ru ( 0.000000, 0.000000, -0.012795) 66 Ru ( 0.000000, 0.000000, 0.040112) 67 Ru ( 0.000000, 0.000000, -0.045041) 68 Ru ( 0.000000, 0.000000, 0.077532) 69 O ( 0.000000, 0.000000, -0.681674) 70 O ( 0.000000, 0.000000, 0.035048) 71 Ni ( 0.000000, 0.000000, 0.237151) 72 Ni ( 0.000000, 0.000000, -0.760521) 73 O ( 0.000000, 0.000000, 0.005085) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +395.668962 Potential: -553.497324 External: +0.000000 XC: -386.670995 Entropy (-ST): -0.424697 Local: +24.183454 -------------------------- Free energy: -520.740601 Extrapolated: -520.528252 Dipole-layer corrected work functions: 5.669264, 6.833438 eV Spin contamination: 3.259269 electrons Fermi level: -6.25135 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.33241 0.27832 -6.30133 0.24365 0 341 -6.30659 0.25038 -6.25782 0.17744 0 342 -6.20133 0.08962 -6.22902 0.13006 0 343 -6.16917 0.05399 -6.22047 0.11678 1 340 -6.30650 0.25027 -6.31539 0.26086 1 341 -6.26936 0.19636 -6.27562 0.20634 1 342 -6.21925 0.11494 -6.23271 0.13596 1 343 -6.15489 0.04228 -6.19763 0.08485 Gap: 0.025 eV Transition (v -> c): (s=1, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=1, k=2, n=342, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00037 0.01025 -0.34611 1 O -0.00045 -0.00343 0.55384 2 O -0.48553 -0.01738 -0.69303 3 O 0.48523 -0.01729 -0.69332 4 O 0.00505 -0.05335 -0.01808 5 O 0.00879 0.02342 0.42619 6 O 0.00694 0.00643 -0.07600 7 O -0.00570 0.00559 -0.07217 8 O 0.00033 -0.00170 -0.01871 9 O 0.00300 0.06064 0.08299 10 O -0.00739 0.00892 -0.03838 11 O -0.02257 0.01916 -0.02421 12 O -0.01040 -0.00215 -0.14667 13 O 0.00225 -0.03295 0.02619 14 O 0.00046 -0.00090 -0.38706 15 O 0.00052 0.02589 0.31966 16 O -0.41025 0.00526 -0.70329 17 O 0.40994 0.00545 -0.70355 18 O 0.01227 0.05512 -0.06229 19 O 0.00833 0.00951 0.59950 20 O -0.01262 0.00107 -0.06025 21 O 0.01363 0.00055 -0.05673 22 O -0.00378 -0.20007 -0.08643 23 O 0.01477 -0.05471 -0.00757 24 O -0.02323 0.00601 0.00702 25 O 0.01983 0.01760 0.00502 26 O 0.01347 -0.18340 0.05243 27 O -0.02933 -0.07173 -0.00483 28 O 0.00710 -0.08443 -0.00339 29 O 0.00055 0.01327 -0.37750 30 O 0.00004 -0.03178 0.52752 31 O -0.56151 0.01440 -0.69846 32 O 0.56089 0.01426 -0.69831 33 O 0.00670 -0.01504 -0.01884 34 O 0.00754 0.09641 0.67769 35 O 0.02292 0.00685 -0.08976 36 O -0.02180 0.00767 -0.08654 37 O 0.01001 0.17669 -0.05954 38 O -0.01837 -0.02365 -0.00892 39 O -0.03328 0.00517 0.03099 40 O -0.00410 0.00955 0.00400 41 O 0.02374 0.20554 -0.01627 42 O -0.01907 -0.03744 -0.05126 43 O 0.02721 -0.03730 -0.06245 44 O -0.00005 -0.07889 1.31674 45 O 0.00026 -0.07730 1.37317 46 O -0.00002 0.14573 1.40575 47 Ru 0.00014 0.06687 1.69991 48 Ru 0.00047 -0.03107 -2.35980 49 Ru 0.00038 0.01439 0.29208 50 Ru -0.00458 -0.00317 -0.29555 51 Ru -0.00880 0.00280 0.00585 52 Ru -0.00132 0.00485 0.03234 53 Ru -0.00012 0.13263 -0.06666 54 Ru 0.00605 0.08689 -0.00175 55 Ru 0.00028 -0.03730 1.73415 56 Ru 0.00029 0.07467 -2.18926 57 Ru -0.00192 -0.00197 0.30649 58 Ru -0.00390 0.01761 -0.29826 59 Ru -0.00549 -0.13205 -0.07287 60 Ru 0.00467 -0.01493 0.03031 61 Ru -0.00149 -0.08076 -0.12790 62 Ru 0.00023 -0.02355 1.69336 63 Ru 0.00120 -0.05213 -2.51083 64 Ru -0.00076 0.05966 0.31087 65 Ru -0.00370 -0.05125 -0.25096 66 Ru -0.00570 0.10430 -0.04280 67 Ru -0.00654 0.00512 -0.02978 68 Ru -0.00599 -0.00164 -0.07607 69 O 0.01992 -0.05769 0.29538 70 O -0.03806 0.24166 0.00560 71 Ni 0.00535 0.15135 -0.65368 72 Ni -0.00638 0.00961 0.05481 73 O 0.01628 -0.03227 0.03329 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru O O O Ni Ni O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 13.197695 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 12.486337 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 4 O 3.200249 -0.014823 16.399917 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 15.684032 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 8 O 0.007738 0.053064 19.609817 ( 0.0000, 0.0000, 0.0000) 9 O 3.203308 0.036091 18.957438 ( 0.0000, 0.0000, 0.0000) 10 O 1.247631 1.563662 17.646518 ( 0.0000, 0.0000, 0.0000) 11 O 5.154254 1.562452 17.648245 ( 0.0000, 0.0000, 0.0000) 12 O 0.002914 0.017378 22.000951 ( 0.0000, 0.0000, 0.0000) 13 O 4.416891 1.600145 20.919983 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 13.197695 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 12.486337 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 18 O 3.199671 3.122319 16.386601 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 15.684032 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 22 O 0.002863 3.063078 19.602803 ( 0.0000, 0.0000, 0.0000) 23 O 3.203052 3.119666 18.853890 ( 0.0000, 0.0000, 0.0000) 24 O 1.251144 4.679148 17.654008 ( 0.0000, 0.0000, 0.0000) 25 O 5.150547 4.679239 17.654172 ( 0.0000, 0.0000, 0.0000) 26 O 0.000971 3.025425 22.140096 ( 0.0000, 0.0000, 0.0000) 27 O 4.439496 4.588782 20.992104 ( 0.0000, 0.0000, 0.0000) 28 O 1.963495 4.587996 20.991629 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 13.197695 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 12.486337 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 33 O 3.199580 6.246732 16.408352 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 15.684032 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 37 O 0.003980 6.257509 19.619332 ( 0.0000, 0.0000, 0.0000) 38 O 3.200485 6.210433 18.926056 ( 0.0000, 0.0000, 0.0000) 39 O 1.241544 7.790234 17.676152 ( 0.0000, 0.0000, 0.0000) 40 O 5.160364 7.790867 17.677290 ( 0.0000, 0.0000, 0.0000) 41 O 0.010845 6.352824 22.134919 ( 0.0000, 0.0000, 0.0000) 42 O 4.446281 7.829115 20.815428 ( 0.0000, 0.0000, 0.0000) 43 O 1.963107 7.829946 20.819813 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 10.000000 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 10.000000 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 10.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 11.243168 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 14.440864 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.005060 0.016149 17.692375 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202459 1.524700 17.655610 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203294 -0.022148 21.092760 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003836 1.643794 21.003606 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 11.243168 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 14.440864 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003511 3.111923 17.684905 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201107 4.704952 17.647875 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.201609 3.188510 20.690324 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 11.243168 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 14.440864 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003395 6.236326 17.704610 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202537 7.789597 17.695793 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.004736 7.719508 20.999360 ( 0.0000, 0.0000, 0.0000) 69 O 3.206682 6.341995 22.650327 ( 0.0000, 0.0000, 0.0000) 70 O 3.213784 -0.038109 22.791795 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.202989 6.203544 20.883200 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004183 4.638325 20.920768 ( 0.0000, 0.0000, 1.1000) 73 O 1.987002 1.599061 20.921808 ( 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 32.792355 164 0.2000 Lengths: 6.395400 9.326144 32.792355 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1980 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:14:05 -2.31 +inf -521.105716 3 1 +0.0578 iter: 2 19:15:09 -3.09 -2.28 -523.499018 3 1 +0.5100 iter: 3 19:16:13 -3.55 -1.83 -520.651328 3 1 +0.0665 iter: 4 19:17:17 -4.17 -2.63 -520.588409 3 1 -0.0005 iter: 5 19:18:21 -4.37 -2.71 -520.551365 2 1 -0.0262 iter: 6 19:19:25 -4.81 -2.92 -520.549272 3 1 -0.0827 iter: 7 19:20:30 -5.29 -2.97 -520.543282 2 1 -0.0751 iter: 8 19:21:34 -4.88 -2.99 -520.554582 2 1 -0.1414 iter: 9 19:22:38 -4.29 -3.01 -520.524156 3 1 -0.0361 iter: 10 19:23:43 -4.92 -3.01 -520.529602 3 1 -0.0234 iter: 11 19:24:47 -4.77 -2.91 -520.533179 2 1 -0.0870 iter: 12 19:25:52 -4.21 -3.09 -520.561836 2 1 -0.2604 iter: 13 19:26:56 -3.84 -3.01 -520.521870 3 1 -0.0013 iter: 14 19:28:00 -4.22 -2.99 -520.521724 2 1 +0.0523 iter: 15 19:29:06 -3.60 -2.93 -520.555592 2 1 -0.2205 iter: 16 19:30:11 -4.66 -3.04 -520.555405 2 1 -0.2801 iter: 17 19:31:16 -4.86 -3.04 -520.567286 2 1 -0.2373 iter: 18 19:32:21 -4.78 -2.94 -520.566530 2 1 -0.2767 iter: 19 19:33:26 -5.06 -2.97 -520.579490 3 1 -0.3474 iter: 20 19:34:31 -4.86 -2.81 -520.570451 2 1 -0.2694 iter: 21 19:35:35 -4.52 -2.80 -520.551459 2 1 -0.2360 iter: 22 19:36:40 -4.70 -2.91 -520.541509 2 1 -0.2630 iter: 23 19:37:45 -4.16 -2.89 -520.554682 2 1 -0.2692 iter: 24 19:38:50 -4.22 -2.99 -520.572873 3 1 -0.4945 iter: 25 19:39:54 -4.12 -2.90 -520.540880 2 1 -0.2159 iter: 26 19:40:59 -4.63 -3.00 -520.552094 2 1 -0.1882 iter: 27 19:42:04 -5.00 -2.87 -520.547982 2 1 -0.1754 iter: 28 19:43:09 -5.53 -2.88 -520.541418 2 1 -0.2115 iter: 29 19:44:14 -5.35 -2.99 -520.542521 2 1 -0.2771 iter: 30 19:45:19 -4.90 -3.00 -520.533239 2 1 -0.1767 iter: 31 19:46:24 -4.05 -3.01 -520.601416 2 1 -0.7735 iter: 32 19:47:29 -3.63 -2.79 -520.514245 3 1 -0.0895 iter: 33 19:48:33 -3.82 -3.04 -520.466683 2 1 +0.1201 iter: 34 19:49:39 -3.31 -2.93 -520.601440 2 1 -0.7067 iter: 35 19:50:44 -2.69 -2.84 -520.428160 3 1 +1.2236 iter: 36 19:51:49 -3.04 -2.75 -520.540007 2 1 +0.2181 iter: 37 19:52:53 -3.84 -2.64 -521.186270 3 1 +0.5164 iter: 38 19:53:58 -4.10 -2.13 -520.564449 3 1 +0.2042 iter: 39 19:55:03 -4.48 -2.58 -520.494150 2 1 +0.0630 iter: 40 19:56:08 -4.95 -2.96 -520.483529 2 1 +0.0255 iter: 41 19:57:13 -5.25 -3.18 -520.483891 2 1 +0.0196 iter: 42 19:58:18 -4.13 -3.15 -520.484052 2 1 -0.0190 iter: 43 19:59:23 -4.70 -3.05 -520.509202 2 1 -0.0961 iter: 44 20:00:26 -4.51 -3.07 -520.535652 2 1 -0.2529 iter: 45 20:01:32 -4.05 -3.05 -520.569806 2 1 -0.2786 iter: 46 20:02:36 -4.65 -2.58 -520.486215 2 1 -0.2862 iter: 47 20:03:41 -4.96 -3.21 -520.501204 2 1 -0.3537 iter: 48 20:04:45 -4.13 -3.19 -520.550106 3 1 -0.6999 iter: 49 20:05:49 -3.66 -3.03 -520.472719 2 1 -0.1799 iter: 50 20:06:53 -3.92 -3.17 -520.456094 2 1 +0.0596 iter: 51 20:07:58 -4.71 -2.91 -520.461365 2 1 +0.0291 iter: 52 20:09:02 -4.94 -2.94 -520.477383 2 1 +0.0045 iter: 53 20:10:06 -4.64 -2.95 -520.576721 3 1 +0.1157 iter: 54 20:11:11 -4.36 -2.55 -520.447222 3 1 +0.0143 iter: 55 20:12:15 -4.60 -2.94 -520.470307 3 1 -0.1454 iter: 56 20:13:19 -4.61 -2.71 -520.415492 2 1 -0.0590 iter: 57 20:14:23 -4.79 -3.17 -520.415042 3 1 -0.1612 iter: 58 20:15:28 -4.40 -3.23 -520.406823 2 1 +0.2028 iter: 59 20:16:32 -4.38 -3.11 -520.454543 2 1 -0.1050 iter: 60 20:17:36 -4.40 -2.96 -520.489200 3 1 +0.3823 iter: 61 20:18:41 -4.25 -2.86 -520.516943 2 1 -0.0203 iter: 62 20:19:45 -4.45 -2.69 -520.526322 2 1 +0.0153 iter: 63 20:20:49 -3.73 -2.70 -521.530183 2 1 +0.1006 iter: 64 20:21:54 -4.37 -2.10 -521.031605 3 1 +0.0853 iter: 65 20:22:58 -3.61 -2.31 -520.617990 3 1 +0.3267 iter: 66 20:24:03 -3.30 -2.72 -520.706233 3 1 +1.0334 iter: 67 20:25:07 -3.93 -2.47 -520.866922 3 1 +1.0871 iter: 68 20:26:13 -3.95 -2.25 -520.633917 2 1 +1.2756 iter: 69 20:27:18 -3.96 -2.64 -521.269450 2 1 +0.6503 iter: 70 20:28:22 -3.79 -2.13 -520.650606 3 1 +1.0667 iter: 71 20:29:26 -4.26 -2.70 -520.838585 2 1 +1.4872 iter: 72 20:30:30 -3.86 -2.33 -520.707169 3 1 +0.7381 iter: 73 20:31:35 -3.52 -2.59 -520.673298 3 1 +0.7564 iter: 74 20:32:39 -3.74 -2.75 -520.640572 3 1 +1.0015 iter: 75 20:33:43 -3.79 -2.89 -520.870285 3 1 +0.9157 iter: 76 20:34:47 -3.80 -2.34 -521.139294 3 1 +1.9823 iter: 77 20:35:51 -4.02 -2.23 -520.630930 2 1 +0.9305 iter: 78 20:36:56 -4.30 -2.77 -520.651816 3 1 +0.6515 iter: 79 20:38:00 -4.35 -2.72 -520.686668 3 1 +0.5994 iter: 80 20:39:04 -3.57 -2.73 -520.556812 3 1 +1.1415 iter: 81 20:40:09 -2.82 -2.84 -521.097542 3 1 -0.1463 iter: 82 20:41:13 -3.62 -2.42 -521.220657 3 1 -0.3935 iter: 83 20:42:17 -3.91 -2.33 -521.055915 2 1 +0.1498 iter: 84 20:43:21 -4.36 -2.51 -520.948822 3 1 +0.0470 iter: 85 20:44:26 -4.15 -2.57 -520.830701 3 1 +0.0653 iter: 86 20:45:30 -3.43 -2.60 -520.640042 3 1 +0.4456 iter: 87 20:46:34 -4.06 -2.66 -520.875274 3 1 -0.9067 iter: 88 20:47:38 -4.02 -2.37 -520.658796 3 1 +0.5965 iter: 89 20:48:43 -3.76 -2.89 -520.707445 3 1 +0.9852 iter: 90 20:49:47 -3.57 -2.77 -520.685856 3 1 -0.4262 iter: 91 20:50:51 -3.12 -2.65 -520.866604 3 1 +1.2779 iter: 92 20:51:56 -2.32 -2.57 -518.976323 4 1 -1.6693 iter: 93 20:53:00 -1.82 -2.30 -521.517324 4 1 +1.6424 iter: 94 20:54:05 -2.80 -2.17 -521.745992 3 1 +1.4520 iter: 95 20:55:09 -2.75 -2.15 -521.908243 3 1 +1.1101 iter: 96 20:56:13 -3.59 -2.17 -521.507580 3 1 +1.1600 iter: 97 20:57:17 -3.68 -2.40 -521.004610 3 1 +1.3561 iter: 98 20:58:22 -3.42 -2.37 -520.532453 3 1 +1.5640 iter: 99 20:59:26 -4.04 -2.57 -520.380195 3 1 +1.6238 iter: 100 21:00:30 -3.88 -2.68 -520.689718 2 1 +1.6402 iter: 101 21:01:35 -3.94 -2.30 -520.270930 3 1 +1.6456 iter: 102 21:02:39 -3.88 -2.85 -520.234509 3 1 +1.2072 iter: 103 21:03:44 -4.49 -2.85 -520.267279 2 1 +1.2961 iter: 104 21:04:48 -4.71 -2.89 -520.283025 2 1 +1.1325 iter: 105 21:05:52 -4.69 -2.88 -520.326817 2 1 +1.2053 iter: 106 21:06:56 -4.78 -2.76 -520.331373 2 1 +0.7404 iter: 107 21:08:00 -4.19 -2.73 -520.369097 3 1 +1.1064 iter: 108 21:09:04 -4.14 -2.84 -521.183463 2 1 +1.1831 iter: 109 21:10:09 -4.40 -2.17 -520.652274 3 1 +1.2869 iter: 110 21:11:13 -3.80 -2.43 -520.933840 3 1 +1.4703 iter: 111 21:12:17 -3.34 -2.38 -520.437795 3 1 +1.9815 iter: 112 21:13:21 -4.09 -2.66 -520.414176 3 1 +2.2279 iter: 113 21:14:26 -4.33 -2.67 -520.452881 3 1 +2.1125 iter: 114 21:15:30 -4.00 -2.65 -521.147041 3 1 +1.7242 iter: 115 21:16:34 -3.93 -2.16 -520.406205 2 1 +2.4334 iter: 116 21:17:38 -4.58 -2.72 -520.392084 2 1 +2.4647 iter: 117 21:18:41 -3.70 -2.83 -520.333770 2 1 +2.4036 iter: 118 21:19:44 -4.12 -2.71 -520.361961 3 1 +2.6959 iter: 119 21:20:48 -4.40 -3.01 -520.313354 2 1 +2.4307 iter: 120 21:21:51 -4.50 -2.85 -520.321250 2 1 +2.2959 iter: 121 21:22:55 -4.35 -2.96 -520.399989 2 1 +2.5787 iter: 122 21:23:58 -4.23 -2.80 -520.457350 3 1 +2.6013 iter: 123 21:25:01 -4.27 -2.84 -520.353675 3 1 +2.6670 iter: 124 21:26:05 -3.94 -3.15 -520.301914 3 1 +2.7129 iter: 125 21:27:08 -4.10 -2.94 -520.382661 2 1 +2.9279 iter: 126 21:28:12 -5.14 -2.96 -520.376948 2 1 +2.9794 iter: 127 21:29:15 -4.22 -3.05 -520.544676 3 1 +2.2963 iter: 128 21:30:18 -3.91 -2.50 -520.506081 2 1 +3.3555 iter: 129 21:31:22 -3.65 -2.78 -520.630444 3 1 +2.9484 iter: 130 21:32:25 -3.31 -2.76 -521.815272 2 1 +2.0976 iter: 131 21:33:29 -3.70 -2.01 -520.751260 3 1 +2.5709 iter: 132 21:34:32 -3.98 -2.68 -520.920549 3 1 +2.5286 iter: 133 21:35:36 -3.22 -2.58 -520.530982 3 1 +2.5158 iter: 134 21:36:39 -3.83 -2.65 -521.122638 3 1 +2.9579 iter: 135 21:37:42 -3.44 -2.18 -521.170842 3 1 +2.4475 iter: 136 21:38:46 -3.80 -2.18 -520.596610 2 1 +2.9520 iter: 137 21:39:49 -5.03 -2.44 -520.487540 3 1 +2.9382 iter: 138 21:40:53 -4.15 -2.68 -520.656098 3 1 +2.9300 iter: 139 21:41:56 -3.98 -2.51 -520.476770 2 1 +3.0006 iter: 140 21:42:59 -3.69 -2.90 -520.539301 3 1 +3.5792 iter: 141 21:44:03 -3.30 -2.57 -520.616821 3 1 +2.8311 iter: 142 21:45:06 -3.20 -2.58 -520.673788 3 1 +2.6695 iter: 143 21:46:10 -4.08 -2.51 -520.774040 2 1 +2.9049 iter: 144 21:47:13 -4.30 -2.47 -520.692882 2 1 +2.8791 iter: 145 21:48:16 -4.13 -2.53 -520.687186 3 1 +2.8136 iter: 146 21:49:20 -4.16 -2.83 -520.724541 3 1 +2.9124 iter: 147 21:50:23 -3.27 -2.90 -520.518911 3 1 +2.2352 iter: 148 21:51:27 -3.81 -2.74 -520.765064 3 1 +2.6341 iter: 149 21:52:30 -3.84 -2.37 -520.601883 3 1 +2.3030 iter: 150 21:53:33 -4.54 -2.50 -520.479763 2 1 +2.3488 iter: 151 21:54:37 -4.65 -3.06 -520.455914 3 1 +2.4130 iter: 152 21:55:40 -3.88 -2.88 -520.756537 2 1 +2.3463 iter: 153 21:56:44 -3.84 -2.53 -520.521507 3 1 +2.4669 iter: 154 21:57:47 -3.17 -2.59 -520.407484 3 1 +2.4936 iter: 155 21:58:50 -2.79 -2.72 -520.506623 3 1 +2.7498 iter: 156 21:59:54 -3.68 -2.84 -520.566093 3 1 +2.8851 iter: 157 22:00:57 -4.07 -2.98 -520.547815 2 1 +2.4132 iter: 158 22:02:01 -3.32 -2.61 -520.694017 2 1 +3.0139 iter: 159 22:03:04 -3.31 -2.93 -520.706666 2 1 +3.6836 iter: 160 22:04:08 -4.15 -2.73 -520.686544 2 1 +3.2344 iter: 161 22:05:11 -3.21 -2.86 -521.585017 3 1 +2.4629 iter: 162 22:06:14 -3.22 -2.07 -520.739171 2 1 +3.0713 iter: 163 22:07:18 -3.83 -2.84 -520.729560 3 1 +3.5790 iter: 164 22:08:21 -4.70 -2.83 -520.693518 3 1 +3.2596 iter: 165 22:09:25 -4.66 -2.80 -520.750206 2 1 +3.2532 iter: 166 22:10:28 -4.24 -2.58 -520.696279 2 1 +3.3872 iter: 167 22:11:31 -4.22 -2.67 -520.801499 2 1 +3.5371 iter: 168 22:12:35 -3.60 -2.52 -521.342881 3 1 +3.1535 iter: 169 22:13:38 -3.88 -2.13 -520.692037 2 1 +3.2359 iter: 170 22:14:42 -4.32 -2.94 -520.724833 2 1 +3.2530 iter: 171 22:15:45 -3.65 -2.90 -520.605903 2 1 +3.3286 iter: 172 22:16:49 -2.82 -2.94 -521.298750 3 1 +3.5935 iter: 173 22:17:52 -3.71 -2.37 -521.079948 2 1 +3.3200 iter: 174 22:18:55 -4.01 -2.39 -521.030962 2 1 +3.4271 iter: 175 22:19:59 -3.93 -2.73 -521.015202 3 1 +3.3774 iter: 176 22:21:02 -3.96 -2.68 -520.953939 3 1 +3.5721 iter: 177 22:22:06 -3.92 -2.57 -521.278357 3 1 +2.8816 iter: 178 22:23:09 -4.12 -2.18 -520.774752 2 1 +3.2634 iter: 179 22:24:13 -4.36 -2.75 -520.800029 3 1 +2.9111 iter: 180 22:25:16 -4.05 -2.70 -520.714660 2 1 +3.3118 iter: 181 22:26:19 -3.40 -2.80 -520.511734 3 1 +3.6185 iter: 182 22:27:23 -2.86 -2.58 -520.847407 3 1 +2.4904 iter: 183 22:28:26 -2.47 -2.75 -521.373167 3 1 +1.4587 iter: 184 22:29:30 -3.10 -2.51 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-520.685250 3 1 -0.1975 iter: 221 23:08:36 -3.75 -2.86 -520.609235 3 1 +0.1396 iter: 222 23:09:39 -4.13 -2.99 -520.713724 2 1 +0.5748 iter: 223 23:10:43 -3.95 -2.50 -520.646295 3 1 -0.0338 iter: 224 23:11:46 -3.74 -2.98 -520.571464 3 1 +0.7902 iter: 225 23:12:49 -4.13 -3.09 -520.541457 2 1 +0.9910 iter: 226 23:13:53 -3.76 -3.05 -520.594337 3 1 +0.4120 iter: 227 23:14:56 -3.02 -3.13 -520.412743 3 1 +1.8446 iter: 228 23:16:00 -4.22 -2.80 -520.450752 3 1 +1.5417 iter: 229 23:17:03 -4.86 -2.94 -520.462643 2 1 +1.5982 iter: 230 23:18:07 -4.81 -2.93 -520.458432 3 1 +1.5689 iter: 231 23:19:10 -4.91 -3.00 -520.444165 2 1 +1.4837 iter: 232 23:20:13 -4.47 -3.01 -520.512842 2 1 +1.5800 iter: 233 23:21:17 -4.56 -2.69 -520.496365 2 1 +1.3221 iter: 234 23:22:20 -5.16 -2.83 -520.472620 2 1 +1.3887 iter: 235 23:23:24 -4.77 -3.24 -520.496539 2 1 +1.2729 iter: 236 23:24:27 -4.30 -3.30 -520.449661 2 1 +1.6292 iter: 237 23:25:30 -5.00 -3.12 -520.464292 2 1 +1.5561 iter: 238 23:26:34 -4.28 -3.05 -520.488638 2 1 +1.4476 iter: 239 23:27:37 -4.77 -3.10 -520.482759 2 1 +1.6109 iter: 240 23:28:41 -5.16 -2.88 -520.478553 2 1 +1.5293 iter: 241 23:29:44 -5.92 -3.09 -520.470314 2 1 +1.5299 iter: 242 23:30:48 -4.93 -3.28 -520.477179 2 1 +1.3403 iter: 243 23:31:51 -5.59 -3.35 -520.470621 2 1 +1.3911 iter: 244 23:32:54 -5.18 -3.43 -520.490139 2 1 +1.2019 iter: 245 23:33:58 -4.47 -3.41 -520.462480 2 1 +1.8301 iter: 246 23:35:01 -5.15 -3.25 -520.466955 2 1 +1.4929 iter: 247 23:36:05 -5.92 -3.45 -520.467107 2 1 +1.5512 iter: 248 23:37:08 -5.56 -3.41 -520.476834 2 1 +1.5762 iter: 249 23:38:11 -6.29 -3.04 -520.473904 2 1 +1.5225 iter: 250 23:39:15 -5.66 -3.16 -520.478786 2 1 +1.5587 iter: 251 23:40:18 -4.92 -3.10 -520.506160 2 1 +1.5758 iter: 252 23:41:22 -4.41 -2.92 -520.477924 2 1 +1.3938 iter: 253 23:42:25 -4.43 -3.13 -520.510844 2 1 +1.4463 iter: 254 23:43:29 -4.12 -2.94 -520.524396 2 1 +1.3997 iter: 255 23:44:32 -3.57 -2.68 -520.577037 2 1 +1.4462 iter: 256 23:45:35 -4.08 -2.81 -520.494188 3 1 +1.2349 iter: 257 23:46:39 -5.09 -2.77 -520.491175 2 1 +1.2331 iter: 258 23:47:42 -4.01 -2.86 -520.479954 3 1 +1.2984 iter: 259 23:48:46 -4.75 -2.84 -520.452679 2 1 +1.1317 iter: 260 23:49:49 -4.61 -3.18 -520.524522 2 1 +1.0850 iter: 261 23:50:53 -4.50 -2.69 -520.506984 2 1 +0.9009 iter: 262 23:51:56 -5.33 -3.05 -520.491659 2 1 +0.8972 iter: 263 23:52:59 -4.65 -3.23 -520.523205 2 1 +0.7791 iter: 264 23:54:03 -3.71 -3.29 -520.586683 3 1 +0.4997 iter: 265 23:55:06 -4.45 -3.16 -520.589377 2 1 +0.4808 iter: 266 23:56:10 -4.70 -3.22 -520.593509 3 1 +0.4478 iter: 267 23:57:13 -5.40 -3.07 -520.586169 2 1 +0.4758 iter: 268 23:58:16 -5.44 -3.37 -520.585215 2 1 +0.4734 iter: 269 23:59:20 -5.70 -3.43 -520.592222 2 1 +0.4316 iter: 270 00:00:23 -5.61 -3.20 -520.588142 2 1 +0.4132 iter: 271 00:01:27 -6.40 -3.46 -520.587642 2 1 +0.4188 Converged after 271 iterations. Dipole moment: (-62.165607, -51.815516, -0.402049) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.444009) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.006809) 1 O ( 0.000000, 0.000000, 0.027119) 2 O ( 0.000000, 0.000000, -0.019470) 3 O ( 0.000000, 0.000000, -0.019481) 4 O ( 0.000000, 0.000000, 0.002055) 5 O ( 0.000000, 0.000000, 0.004003) 6 O ( 0.000000, 0.000000, -0.002073) 7 O ( 0.000000, 0.000000, -0.002023) 8 O ( 0.000000, 0.000000, 0.007778) 9 O ( 0.000000, 0.000000, 0.000306) 10 O ( 0.000000, 0.000000, 0.000022) 11 O ( 0.000000, 0.000000, -0.000034) 12 O ( 0.000000, 0.000000, -0.011674) 13 O ( 0.000000, 0.000000, 0.005047) 14 O ( 0.000000, 0.000000, -0.007258) 15 O ( 0.000000, 0.000000, 0.027828) 16 O ( 0.000000, 0.000000, -0.017921) 17 O ( 0.000000, 0.000000, -0.017947) 18 O ( 0.000000, 0.000000, 0.000980) 19 O ( 0.000000, 0.000000, 0.004128) 20 O ( 0.000000, 0.000000, -0.001455) 21 O ( 0.000000, 0.000000, -0.001405) 22 O ( 0.000000, 0.000000, -0.069802) 23 O ( 0.000000, 0.000000, 0.000581) 24 O ( 0.000000, 0.000000, -0.001956) 25 O ( 0.000000, 0.000000, -0.001949) 26 O ( 0.000000, 0.000000, 0.012547) 27 O ( 0.000000, 0.000000, 0.031720) 28 O ( 0.000000, 0.000000, 0.032752) 29 O ( 0.000000, 0.000000, -0.007584) 30 O ( 0.000000, 0.000000, 0.026417) 31 O ( 0.000000, 0.000000, -0.019229) 32 O ( 0.000000, 0.000000, -0.019264) 33 O ( 0.000000, 0.000000, 0.004583) 34 O ( 0.000000, 0.000000, 0.004432) 35 O ( 0.000000, 0.000000, -0.001082) 36 O ( 0.000000, 0.000000, -0.001046) 37 O ( 0.000000, 0.000000, -0.065244) 38 O ( 0.000000, 0.000000, 0.003285) 39 O ( 0.000000, 0.000000, 0.000387) 40 O ( 0.000000, 0.000000, 0.000476) 41 O ( 0.000000, 0.000000, 0.021988) 42 O ( 0.000000, 0.000000, 0.023951) 43 O ( 0.000000, 0.000000, 0.023751) 44 O ( 0.000000, 0.000000, 0.161079) 45 O ( 0.000000, 0.000000, 0.163455) 46 O ( 0.000000, 0.000000, 0.156356) 47 Ru ( 0.000000, 0.000000, -0.288297) 48 Ru ( 0.000000, 0.000000, 0.669008) 49 Ru ( 0.000000, 0.000000, -0.084331) 50 Ru ( 0.000000, 0.000000, 0.060113) 51 Ru ( 0.000000, 0.000000, -0.007403) 52 Ru ( 0.000000, 0.000000, 0.022228) 53 Ru ( 0.000000, 0.000000, 0.011260) 54 Ru ( 0.000000, 0.000000, 0.115509) 55 Ru ( 0.000000, 0.000000, -0.266224) 56 Ru ( 0.000000, 0.000000, 0.619085) 57 Ru ( 0.000000, 0.000000, -0.117277) 58 Ru ( 0.000000, 0.000000, 0.036174) 59 Ru ( 0.000000, 0.000000, -0.035275) 60 Ru ( 0.000000, 0.000000, 0.062930) 61 Ru ( 0.000000, 0.000000, 0.108298) 62 Ru ( 0.000000, 0.000000, -0.260086) 63 Ru ( 0.000000, 0.000000, 0.625563) 64 Ru ( 0.000000, 0.000000, -0.072364) 65 Ru ( 0.000000, 0.000000, 0.067095) 66 Ru ( 0.000000, 0.000000, -0.039001) 67 Ru ( 0.000000, 0.000000, -0.015061) 68 Ru ( 0.000000, 0.000000, 0.105321) 69 O ( 0.000000, 0.000000, -0.703779) 70 O ( 0.000000, 0.000000, -0.015025) 71 Ni ( 0.000000, 0.000000, 0.379853) 72 Ni ( 0.000000, 0.000000, -0.909057) 73 O ( 0.000000, 0.000000, 0.004873) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +400.569412 Potential: -557.470313 External: +0.000000 XC: -387.656906 Entropy (-ST): -0.389065 Local: +24.164697 -------------------------- Free energy: -520.782175 Extrapolated: -520.587642 Dipole-layer corrected work functions: 5.632139, 6.851922 eV Spin contamination: 3.789208 electrons Fermi level: -6.24203 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.32910 0.28362 -6.30068 0.25457 0 341 -6.32832 0.28296 -6.28029 0.22749 0 342 -6.23631 0.15715 -6.20257 0.10411 0 343 -6.21469 0.12221 -6.19182 0.08938 1 340 -6.33393 0.28757 -6.29305 0.24501 1 341 -6.26543 0.20496 -6.26060 0.19727 1 342 -6.21078 0.11622 -6.20833 0.11254 1 343 -6.16504 0.05886 -6.14175 0.03954 Gap: 0.024 eV Transition (v -> c): (s=1, k=1, n=341, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=342, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00031 0.00821 -0.33028 1 O -0.00094 0.00506 0.43694 2 O -0.48089 0.00083 -0.69088 3 O 0.48056 0.00082 -0.69122 4 O -0.00109 0.01334 0.00890 5 O 0.00723 0.02050 0.41661 6 O -0.00011 0.00055 -0.08250 7 O 0.00185 0.00035 -0.07735 8 O -0.00044 0.00483 -0.08498 9 O -0.00849 0.01023 -0.00242 10 O 0.04857 -0.05481 -0.03171 11 O -0.02929 -0.04945 -0.03669 12 O 0.00237 0.10114 -0.00016 13 O 0.01304 0.10349 -0.01317 14 O 0.00028 0.00347 -0.38644 15 O -0.00016 0.04059 0.32406 16 O -0.47822 -0.01032 -0.68637 17 O 0.47785 -0.01019 -0.68653 18 O -0.00178 -0.00756 0.10410 19 O 0.00663 0.03839 0.55965 20 O -0.02979 0.00861 -0.09089 21 O 0.03126 0.00760 -0.08594 22 O 0.01600 -0.17143 0.00505 23 O 0.00256 -0.02113 -0.17038 24 O -0.07652 -0.03055 0.04236 25 O 0.06652 -0.03171 0.04529 26 O 0.01464 0.00114 0.43887 27 O 0.00630 0.25609 0.01066 28 O -0.02012 0.25329 0.01669 29 O 0.00027 0.01838 -0.39143 30 O -0.00041 -0.05584 0.40920 31 O -0.47079 0.00908 -0.68430 32 O 0.47016 0.00911 -0.68431 33 O -0.00350 -0.00056 0.06383 34 O 0.00693 0.08348 0.63185 35 O 0.01242 0.00510 -0.09868 36 O -0.01113 0.00593 -0.09402 37 O 0.00409 0.18680 -0.11920 38 O 0.00677 0.02821 -0.21244 39 O 0.04631 0.05057 -0.01027 40 O -0.03809 0.04265 -0.01499 41 O 0.00327 0.02364 0.22288 42 O -0.04363 -0.10584 -0.02211 43 O 0.03401 -0.11598 -0.03669 44 O -0.00025 0.02279 1.53080 45 O -0.00027 0.01302 1.54916 46 O 0.00001 -0.04403 1.51711 47 Ru 0.00011 -0.01539 1.69388 48 Ru 0.00132 0.02876 -2.50015 49 Ru 0.00133 -0.01338 0.25348 50 Ru -0.00379 -0.03145 -0.27679 51 Ru -0.02251 0.02179 0.05189 52 Ru -0.01409 -0.01774 -0.07820 53 Ru 0.00804 0.17041 0.24594 54 Ru 0.00085 -0.50883 -0.28193 55 Ru 0.00023 -0.01324 1.68108 56 Ru 0.00103 0.01361 -2.47635 57 Ru -0.00061 0.02985 0.31332 58 Ru -0.00395 0.02243 -0.27048 59 Ru -0.01043 0.05761 -0.18233 60 Ru -0.00148 0.04918 -0.06731 61 Ru 0.00425 -0.42994 0.01147 62 Ru 0.00029 0.03056 1.70284 63 Ru 0.00180 -0.04099 -2.50002 64 Ru 0.00113 0.05662 0.31485 65 Ru -0.00348 -0.03424 -0.24132 66 Ru -0.00428 -0.05444 -0.09703 67 Ru -0.02079 -0.06214 0.05756 68 Ru 0.00627 0.24318 -0.23627 69 O 0.02686 -0.07369 -0.32391 70 O -0.02999 0.22223 -0.23719 71 Ni -0.00254 0.08072 0.18376 72 Ni -0.00109 -0.02964 0.06736 73 O -0.01146 0.08296 -0.00995 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru O O O Ni Ni O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 13.197695 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 12.486337 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 4 O 3.200194 -0.014237 16.400236 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 15.684032 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 8 O 0.007731 0.053075 19.609182 ( 0.0000, 0.0000, 0.0000) 9 O 3.203192 0.035683 18.956713 ( 0.0000, 0.0000, 0.0000) 10 O 1.248162 1.563047 17.646534 ( 0.0000, 0.0000, 0.0000) 11 O 5.154187 1.561801 17.648083 ( 0.0000, 0.0000, 0.0000) 12 O 0.003023 0.018448 22.002261 ( 0.0000, 0.0000, 0.0000) 13 O 4.417002 1.601477 20.919672 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 13.197695 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 12.486337 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 18 O 3.199544 3.121755 16.388251 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 15.684032 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 22 O 0.003056 3.063054 19.603597 ( 0.0000, 0.0000, 0.0000) 23 O 3.202947 3.119948 18.852228 ( 0.0000, 0.0000, 0.0000) 24 O 1.250556 4.678774 17.654393 ( 0.0000, 0.0000, 0.0000) 25 O 5.151061 4.678750 17.654603 ( 0.0000, 0.0000, 0.0000) 26 O 0.000999 3.027159 22.144094 ( 0.0000, 0.0000, 0.0000) 27 O 4.439658 4.592266 20.992471 ( 0.0000, 0.0000, 0.0000) 28 O 1.963365 4.591552 20.992041 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 13.197695 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 12.486337 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 33 O 3.199485 6.246840 16.409150 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 15.684032 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 37 O 0.003927 6.257783 19.618679 ( 0.0000, 0.0000, 0.0000) 38 O 3.200720 6.210920 18.923792 ( 0.0000, 0.0000, 0.0000) 39 O 1.242289 7.790712 17.675763 ( 0.0000, 0.0000, 0.0000) 40 O 5.160033 7.791226 17.677091 ( 0.0000, 0.0000, 0.0000) 41 O 0.010666 6.351351 22.137389 ( 0.0000, 0.0000, 0.0000) 42 O 4.445938 7.828080 20.815738 ( 0.0000, 0.0000, 0.0000) 43 O 1.963287 7.828801 20.820067 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 10.000000 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 10.000000 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 10.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 11.243168 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 14.440864 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.004909 0.016330 17.692831 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202324 1.524531 17.654512 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203381 -0.021287 21.095837 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003793 1.637791 21.000726 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 11.243168 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 14.440864 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003455 3.113598 17.683641 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201052 4.705637 17.646955 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.201667 3.184469 20.691399 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 11.243168 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 14.440864 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003403 6.234863 17.704014 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202382 7.788827 17.696639 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.004850 7.722001 20.997524 ( 0.0000, 0.0000, 0.0000) 69 O 3.206786 6.341824 22.645207 ( 0.0000, 0.0000, 0.0000) 70 O 3.213820 -0.037777 22.789472 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.202914 6.202980 20.890210 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004231 4.638058 20.920881 ( 0.0000, 0.0000, 1.1000) 73 O 1.986742 1.600180 20.921466 ( 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 32.792355 164 0.2000 Lengths: 6.395400 9.326144 32.792355 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1980 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 00:03:48 -3.24 +inf -522.021214 3 1 +0.7967 iter: 2 00:04:52 -2.70 -1.99 -544.499154 3 1 -2.8038 iter: 3 00:05:55 -2.72 -1.44 -520.702794 4 1 +0.2519 iter: 4 00:06:59 -3.47 -2.55 -520.620561 3 1 +0.3746 iter: 5 00:08:02 -4.02 -2.84 -520.602583 3 1 +0.4297 iter: 6 00:09:05 -4.56 -3.05 -520.601110 2 1 +0.4352 iter: 7 00:10:09 -5.32 -3.23 -520.596308 2 1 +0.4797 iter: 8 00:11:12 -5.09 -3.16 -520.608924 2 1 +0.5440 iter: 9 00:12:15 -5.44 -2.96 -520.595264 2 1 +0.5630 iter: 10 00:13:19 -5.93 -3.29 -520.600600 2 1 +0.5299 iter: 11 00:14:22 -5.38 -3.18 -520.598138 3 1 +0.4913 iter: 12 00:15:25 -5.58 -3.41 -520.593771 2 1 +0.5671 iter: 13 00:16:29 -5.04 -3.39 -520.590807 2 1 +0.6828 iter: 14 00:17:32 -4.45 -3.28 -520.576243 2 1 +0.8674 iter: 15 00:18:35 -4.05 -3.22 -520.597883 3 1 +0.4994 iter: 16 00:19:39 -3.35 -3.46 -520.799287 3 1 -0.3425 iter: 17 00:20:42 -4.15 -2.86 -520.720838 2 1 -0.1472 iter: 18 00:21:46 -3.99 -2.92 -520.816067 2 1 -0.3477 iter: 19 00:22:49 -4.41 -2.85 -520.859510 2 1 -0.4973 iter: 20 00:23:53 -4.97 -2.59 -520.841840 2 1 -0.5061 iter: 21 00:24:56 -3.85 -2.75 -521.024958 4 1 -0.4717 iter: 22 00:25:59 -4.10 -2.30 -520.752737 3 1 -0.4183 iter: 23 00:27:03 -3.99 -2.53 -520.622580 3 1 -0.0321 iter: 24 00:28:06 -4.59 -2.66 -520.591554 2 1 -0.1664 iter: 25 00:29:09 -3.92 -2.82 -520.673762 3 1 -0.1392 iter: 26 00:30:13 -3.50 -2.50 -520.689079 3 1 +0.5069 iter: 27 00:31:16 -3.08 -2.71 -520.605912 3 1 -0.1665 iter: 28 00:32:19 -2.35 -2.60 -519.609673 3 1 -0.2984 iter: 29 00:33:23 -2.13 -2.68 -521.356946 3 1 +0.8078 iter: 30 00:34:26 -3.06 -2.15 -521.339924 3 1 +0.7072 iter: 31 00:35:29 -2.86 -2.26 -521.529098 2 1 +0.7358 iter: 32 00:36:33 -3.04 -2.26 -522.505234 3 1 +0.0048 iter: 33 00:37:36 -3.49 -2.01 -521.594766 3 1 +0.2763 iter: 34 00:38:39 -3.45 -2.24 -520.946225 3 1 +0.2586 iter: 35 00:39:43 -3.44 -2.41 -520.547043 3 1 +0.0597 iter: 36 00:40:46 -3.94 -2.65 -520.589173 2 1 -0.0604 iter: 37 00:41:49 -3.49 -2.64 -520.516148 3 1 -0.3391 iter: 38 00:42:53 -3.86 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-520.513235 3 1 -2.6241 iter: 239 04:15:07 -4.07 -2.75 -520.625974 3 1 -2.6854 iter: 240 04:16:10 -4.10 -2.64 -520.703678 2 1 -2.6126 iter: 241 04:17:14 -4.31 -2.63 -520.674877 2 1 -2.6598 iter: 242 04:18:17 -3.85 -2.68 -520.718249 3 1 -2.5768 iter: 243 04:19:20 -3.83 -2.68 -520.957322 3 1 -2.6673 iter: 244 04:20:24 -3.65 -2.50 -520.638325 3 1 -2.5930 iter: 245 04:21:27 -3.26 -2.52 -520.540589 4 1 -2.4671 iter: 246 04:22:30 -3.61 -2.67 -520.641045 3 1 -2.4227 iter: 247 04:23:34 -4.22 -2.59 -520.460434 3 1 -2.3787 iter: 248 04:24:37 -4.79 -3.03 -520.483892 2 1 -2.4202 iter: 249 04:25:40 -4.14 -2.82 -520.678334 3 1 -2.1144 iter: 250 04:26:44 -4.41 -2.50 -520.473998 2 1 -2.2637 iter: 251 04:27:47 -4.48 -2.98 -520.475247 3 1 -2.1195 iter: 252 04:28:51 -4.93 -2.97 -520.456769 2 1 -2.2515 iter: 253 04:29:54 -4.36 -3.03 -520.531592 2 1 -2.0735 iter: 254 04:30:57 -3.61 -2.98 -520.345076 3 1 -2.5092 iter: 255 04:32:01 -4.40 -2.92 -520.463214 2 1 -2.8478 iter: 256 04:33:04 -4.25 -2.57 -520.529667 2 1 -2.1313 iter: 257 04:34:07 -4.17 -2.54 -520.425968 2 1 -2.1246 iter: 258 04:35:11 -4.49 -3.11 -520.405556 3 1 -2.3057 iter: 259 04:36:14 -4.10 -2.86 -520.420517 2 1 -2.9935 iter: 260 04:37:17 -3.71 -2.98 -520.486519 2 1 -2.1641 iter: 261 04:38:21 -3.73 -2.78 -520.666144 2 1 -2.2437 iter: 262 04:39:24 -4.44 -2.72 -520.645033 3 1 -2.0026 iter: 263 04:40:28 -4.03 -2.63 -520.706828 2 1 -2.0162 iter: 264 04:41:31 -3.89 -2.68 -520.934499 2 1 -2.1872 iter: 265 04:42:34 -4.07 -2.52 -520.918467 3 1 -2.4519 iter: 266 04:43:38 -3.65 -2.40 -520.730661 3 1 -2.3923 iter: 267 04:44:41 -3.27 -2.61 -522.039855 3 1 -1.6851 iter: 268 04:45:44 -3.30 -2.05 -520.654956 3 1 -2.3985 iter: 269 04:46:48 -3.90 -2.72 -520.946625 3 1 -2.8125 iter: 270 04:47:51 -4.46 -2.27 -520.564633 2 1 -2.7040 iter: 271 04:48:55 -4.15 -2.70 -520.511056 3 1 -3.1030 iter: 272 04:49:58 -4.73 -2.82 -520.484646 3 1 -2.6521 iter: 273 04:51:01 -4.45 -2.72 -520.452212 2 1 -2.2560 iter: 274 04:52:05 -4.25 -3.01 -520.786180 3 1 -1.5197 iter: 275 04:53:08 -4.79 -2.33 -520.554728 2 1 -2.3007 iter: 276 04:54:11 -4.14 -2.58 -520.537385 2 1 -2.5768 iter: 277 04:55:15 -4.91 -2.86 -520.536879 2 1 -2.7114 iter: 278 04:56:18 -4.29 -3.08 -520.593488 2 1 -2.6914 iter: 279 04:57:21 -3.59 -2.77 -520.968505 3 1 -2.4465 iter: 280 04:58:25 -4.06 -2.67 -520.760307 3 1 -2.3642 iter: 281 04:59:28 -3.66 -2.62 -520.606879 3 1 -2.6292 iter: 282 05:00:32 -3.77 -2.54 -520.582875 3 1 -2.5416 iter: 283 05:01:35 -4.15 -2.79 -520.503040 3 1 -2.4732 iter: 284 05:02:38 -4.90 -3.05 -520.475579 3 1 -2.4696 iter: 285 05:03:42 -5.19 -3.16 -520.499933 2 1 -2.4061 iter: 286 05:04:45 -4.58 -2.85 -520.508500 2 1 -2.5797 iter: 287 05:05:48 -4.88 -3.12 -520.473905 2 1 -2.4045 iter: 288 05:06:52 -4.84 -3.34 -520.486593 2 1 -2.1702 iter: 289 05:07:55 -4.57 -3.34 -520.519690 2 1 -2.2399 iter: 290 05:08:59 -4.82 -3.19 -520.515574 2 1 -1.9824 iter: 291 05:10:02 -4.29 -3.21 -520.586011 2 1 -2.0986 iter: 292 05:11:05 -4.85 -2.95 -520.669341 2 1 -2.0368 iter: 293 05:12:09 -4.10 -2.63 -520.755003 3 1 -2.2851 iter: 294 05:13:12 -4.95 -2.59 -520.757116 2 1 -2.2366 iter: 295 05:14:15 -3.56 -2.58 -520.732819 3 1 -1.3845 iter: 296 05:15:19 -3.75 -2.48 -520.978715 3 1 -2.1253 iter: 297 05:16:22 -4.43 -2.32 -520.614621 2 1 -1.6605 iter: 298 05:17:25 -5.43 -3.04 -520.638121 2 1 -1.7057 iter: 299 05:18:29 -4.51 -2.89 -520.585474 2 1 -1.5397 iter: 300 05:19:32 -4.54 -3.09 -520.600996 2 1 -1.4226 iter: 301 05:20:36 -4.19 -3.10 -520.585564 2 1 -1.5392 iter: 302 05:21:39 -4.03 -3.25 -520.564992 2 1 -1.5715 iter: 303 05:22:42 -4.99 -3.28 -520.578502 2 1 -1.5122 iter: 304 05:23:46 -3.90 -3.21 -520.621104 2 1 -1.2774 iter: 305 05:24:49 -4.51 -2.95 -520.615061 2 1 -1.2377 iter: 306 05:25:52 -4.62 -3.22 -520.612697 3 1 -1.2910 iter: 307 05:26:56 -3.84 -3.09 -520.624788 3 1 -1.5455 iter: 308 05:27:59 -3.69 -2.83 -520.644254 2 1 -1.1424 iter: 309 05:29:03 -4.08 -2.81 -520.629372 2 1 -1.3095 iter: 310 05:30:06 -4.82 -2.88 -520.618601 2 1 -1.1894 iter: 311 05:31:09 -5.22 -3.23 -520.628398 2 1 -1.1224 iter: 312 05:32:13 -4.93 -3.14 -520.612109 2 1 -1.3196 iter: 313 05:33:16 -5.20 -3.40 -520.616041 3 1 -1.4142 iter: 314 05:34:19 -5.48 -3.27 -520.623896 2 1 -1.2980 iter: 315 05:35:23 -5.27 -3.02 -520.621657 3 1 -1.4176 iter: 316 05:36:26 -6.08 -3.10 -520.614994 2 1 -1.3837 Converged after 316 iterations. Dipole moment: (-62.175937, -52.019233, -0.395144) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.347104) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.006532) 1 O ( 0.000000, 0.000000, -0.030394) 2 O ( 0.000000, 0.000000, 0.019029) 3 O ( 0.000000, 0.000000, 0.019004) 4 O ( 0.000000, 0.000000, 0.000999) 5 O ( 0.000000, 0.000000, -0.007466) 6 O ( 0.000000, 0.000000, 0.002893) 7 O ( 0.000000, 0.000000, 0.002911) 8 O ( 0.000000, 0.000000, 0.009613) 9 O ( 0.000000, 0.000000, 0.001851) 10 O ( 0.000000, 0.000000, 0.002146) 11 O ( 0.000000, 0.000000, 0.001768) 12 O ( 0.000000, 0.000000, -0.040943) 13 O ( 0.000000, 0.000000, 0.012529) 14 O ( 0.000000, 0.000000, 0.005324) 15 O ( 0.000000, 0.000000, -0.028826) 16 O ( 0.000000, 0.000000, 0.019607) 17 O ( 0.000000, 0.000000, 0.019641) 18 O ( 0.000000, 0.000000, 0.002771) 19 O ( 0.000000, 0.000000, -0.001951) 20 O ( 0.000000, 0.000000, 0.001880) 21 O ( 0.000000, 0.000000, 0.001848) 22 O ( 0.000000, 0.000000, -0.067809) 23 O ( 0.000000, 0.000000, 0.003373) 24 O ( 0.000000, 0.000000, 0.006259) 25 O ( 0.000000, 0.000000, 0.005935) 26 O ( 0.000000, 0.000000, -0.107173) 27 O ( 0.000000, 0.000000, 0.018630) 28 O ( 0.000000, 0.000000, 0.018359) 29 O ( 0.000000, 0.000000, 0.009778) 30 O ( 0.000000, 0.000000, -0.028481) 31 O ( 0.000000, 0.000000, 0.021282) 32 O ( 0.000000, 0.000000, 0.021279) 33 O ( 0.000000, 0.000000, 0.000065) 34 O ( 0.000000, 0.000000, -0.005547) 35 O ( 0.000000, 0.000000, 0.002219) 36 O ( 0.000000, 0.000000, 0.002265) 37 O ( 0.000000, 0.000000, -0.039074) 38 O ( 0.000000, 0.000000, -0.004279) 39 O ( 0.000000, 0.000000, 0.000650) 40 O ( 0.000000, 0.000000, 0.000376) 41 O ( 0.000000, 0.000000, 0.110847) 42 O ( 0.000000, 0.000000, -0.011774) 43 O ( 0.000000, 0.000000, -0.011437) 44 O ( 0.000000, 0.000000, -0.163371) 45 O ( 0.000000, 0.000000, -0.158516) 46 O ( 0.000000, 0.000000, -0.161015) 47 Ru ( 0.000000, 0.000000, 0.285549) 48 Ru ( 0.000000, 0.000000, -0.677189) 49 Ru ( 0.000000, 0.000000, 0.132739) 50 Ru ( 0.000000, 0.000000, -0.109970) 51 Ru ( 0.000000, 0.000000, 0.074235) 52 Ru ( 0.000000, 0.000000, -0.178312) 53 Ru ( 0.000000, 0.000000, -0.033304) 54 Ru ( 0.000000, 0.000000, -0.500079) 55 Ru ( 0.000000, 0.000000, 0.265859) 56 Ru ( 0.000000, 0.000000, -0.621352) 57 Ru ( 0.000000, 0.000000, 0.152288) 58 Ru ( 0.000000, 0.000000, -0.056710) 59 Ru ( 0.000000, 0.000000, 0.224596) 60 Ru ( 0.000000, 0.000000, -0.104622) 61 Ru ( 0.000000, 0.000000, 0.534032) 62 Ru ( 0.000000, 0.000000, 0.304119) 63 Ru ( 0.000000, 0.000000, -0.669367) 64 Ru ( 0.000000, 0.000000, 0.082751) 65 Ru ( 0.000000, 0.000000, -0.044529) 66 Ru ( 0.000000, 0.000000, -0.033243) 67 Ru ( 0.000000, 0.000000, 0.022642) 68 Ru ( 0.000000, 0.000000, 0.434660) 69 O ( 0.000000, 0.000000, 0.699498) 70 O ( 0.000000, 0.000000, 0.004612) 71 Ni ( 0.000000, 0.000000, -0.347111) 72 Ni ( 0.000000, 0.000000, -0.829125) 73 O ( 0.000000, 0.000000, 0.012625) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +401.408858 Potential: -558.160653 External: +0.000000 XC: -387.832832 Entropy (-ST): -0.382428 Local: +24.160847 -------------------------- Free energy: -520.806208 Extrapolated: -520.614994 Dipole-layer corrected work functions: 5.645935, 6.844768 eV Spin contamination: 4.400184 electrons Fermi level: -6.24535 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31922 0.27139 -6.35829 0.30180 0 341 -6.21151 0.11233 -6.26942 0.20603 0 342 -6.17930 0.07021 -6.25028 0.17488 0 343 -6.12320 0.02665 -6.24845 0.17183 1 340 -6.27158 0.20940 -6.34471 0.29314 1 341 -6.24516 0.16634 -6.29706 0.24590 1 342 -6.17244 0.06291 -6.23355 0.14709 1 343 -6.12876 0.02951 -6.20947 0.10931 No gap Forces in eV/Ang: 0 O 0.00052 0.00630 -0.34163 1 O -0.00094 -0.02470 0.41634 2 O -0.49851 0.00301 -0.70834 3 O 0.49805 0.00281 -0.70856 4 O 0.00416 -0.00551 0.00884 5 O 0.00673 0.02677 0.44447 6 O -0.00620 0.00119 -0.09200 7 O 0.00810 0.00104 -0.08714 8 O 0.00018 -0.05443 -0.06797 9 O -0.00665 0.00075 0.00820 10 O 0.03022 -0.03033 -0.03798 11 O -0.02468 -0.02458 -0.04176 12 O -0.00023 0.14515 0.07284 13 O -0.01169 0.04555 -0.02693 14 O 0.00068 0.02153 -0.40873 15 O -0.00016 0.02153 0.32835 16 O -0.47836 -0.01235 -0.70468 17 O 0.47813 -0.01219 -0.70508 18 O -0.00228 0.00648 0.06058 19 O 0.00714 0.00839 0.56923 20 O -0.03243 0.00803 -0.09393 21 O 0.03387 0.00691 -0.08905 22 O 0.01474 -0.16468 0.07167 23 O 0.00272 -0.02699 -0.14155 24 O -0.03504 -0.01912 0.01785 25 O 0.02956 -0.02161 0.02097 26 O 0.01735 0.08019 0.23338 27 O 0.04896 0.19682 -0.02669 28 O -0.08676 0.15586 -0.03949 29 O 0.00032 -0.00244 -0.39899 30 O 0.00006 -0.00271 0.37879 31 O -0.48302 0.00908 -0.70696 32 O 0.48229 0.00902 -0.70684 33 O -0.00356 0.00081 0.04187 34 O 0.00705 0.10341 0.65206 35 O 0.00908 0.00450 -0.11061 36 O -0.00778 0.00522 -0.10565 37 O 0.00611 -0.08048 0.02404 38 O -0.00085 0.01456 -0.12612 39 O 0.03093 0.03606 -0.00742 40 O -0.03364 0.03034 -0.01341 41 O -0.00548 0.06414 0.09420 42 O -0.05787 -0.08830 -0.00896 43 O 0.06177 -0.10980 -0.02656 44 O -0.00019 -0.01010 1.57729 45 O -0.00029 -0.00452 1.55958 46 O 0.00000 0.00759 1.59842 47 Ru 0.00022 0.01093 1.66872 48 Ru 0.00211 0.01775 -2.52647 49 Ru 0.00178 -0.01575 0.24847 50 Ru -0.00362 -0.02700 -0.28928 51 Ru -0.01687 -0.01127 -0.01775 52 Ru -0.01405 -0.00684 -0.07301 53 Ru 0.00517 0.17470 -0.00444 54 Ru 0.00219 -0.31796 -0.27215 55 Ru 0.00005 0.00265 1.69285 56 Ru 0.00010 -0.01807 -2.49032 57 Ru -0.00113 0.01674 0.31232 58 Ru -0.00420 0.02381 -0.29922 59 Ru -0.00627 0.07079 -0.14243 60 Ru 0.00434 0.02127 -0.05606 61 Ru -0.00083 -0.31542 0.04113 62 Ru 0.00025 -0.01145 1.67463 63 Ru 0.00188 -0.00196 -2.53509 64 Ru 0.00002 0.06349 0.31087 65 Ru -0.00369 -0.03744 -0.25000 66 Ru -0.00238 -0.04019 -0.07652 67 Ru -0.02094 -0.02975 0.01067 68 Ru -0.00253 0.20382 -0.31500 69 O 0.06724 -0.05385 -0.19598 70 O -0.02651 0.16378 -0.05423 71 Ni 0.00243 0.11318 -0.01565 72 Ni 0.00166 0.03238 0.00862 73 O 0.01619 0.03801 -0.02632 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru O O O Ni Ni OO O O O Ru Ru O Ru Ou O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 13.197695 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 12.486337 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 4 O 3.200239 -0.013338 16.400899 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 15.684032 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 8 O 0.007729 0.051229 19.606795 ( 0.0000, 0.0000, 0.0000) 9 O 3.202869 0.034562 18.955370 ( 0.0000, 0.0000, 0.0000) 10 O 1.249568 1.561587 17.645817 ( 0.0000, 0.0000, 0.0000) 11 O 5.153628 1.560366 17.646941 ( 0.0000, 0.0000, 0.0000) 12 O 0.003229 0.023984 22.007668 ( 0.0000, 0.0000, 0.0000) 13 O 4.416595 1.604117 20.918138 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 13.197695 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 12.486337 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 18 O 3.199219 3.120887 16.391968 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 15.684032 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 22 O 0.003711 3.060494 19.607832 ( 0.0000, 0.0000, 0.0000) 23 O 3.202767 3.119969 18.846735 ( 0.0000, 0.0000, 0.0000) 24 O 1.249489 4.677873 17.655039 ( 0.0000, 0.0000, 0.0000) 25 O 5.151964 4.677532 17.655409 ( 0.0000, 0.0000, 0.0000) 26 O 0.001407 3.033501 22.152965 ( 0.0000, 0.0000, 0.0000) 27 O 4.442056 4.601450 20.991559 ( 0.0000, 0.0000, 0.0000) 28 O 1.960023 4.599530 20.990674 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 13.197695 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 12.486337 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 33 O 3.199217 6.247167 16.411241 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 15.684032 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 37 O 0.003967 6.252246 19.620220 ( 0.0000, 0.0000, 0.0000) 38 O 3.201069 6.212002 18.918801 ( 0.0000, 0.0000, 0.0000) 39 O 1.244209 7.792070 17.674867 ( 0.0000, 0.0000, 0.0000) 40 O 5.158772 7.792268 17.676489 ( 0.0000, 0.0000, 0.0000) 41 O 0.010026 6.349675 22.141837 ( 0.0000, 0.0000, 0.0000) 42 O 4.444132 7.825427 20.816293 ( 0.0000, 0.0000, 0.0000) 43 O 1.965034 7.825351 20.820166 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 10.000000 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 10.000000 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 10.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 11.243168 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 14.440864 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.004399 0.015967 17.692294 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201803 1.524103 17.651022 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203594 -0.017190 21.097898 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003756 1.623001 20.990105 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 11.243168 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 14.440864 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003300 3.118909 17.679365 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201109 4.706836 17.644121 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.201682 3.173465 20.695454 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 11.243168 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 14.440864 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003413 6.231213 17.701771 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201692 7.787488 17.697809 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.004901 7.730140 20.987036 ( 0.0000, 0.0000, 0.0000) 69 O 3.208873 6.340732 22.630979 ( 0.0000, 0.0000, 0.0000) 70 O 3.213506 -0.035940 22.786495 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.202887 6.204370 20.903309 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004408 4.638848 20.920417 ( 0.0000, 0.0000, 1.1000) 73 O 1.986955 1.602463 20.919829 ( 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 32.792355 164 0.2000 Lengths: 6.395400 9.326144 32.792355 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1980 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:38:48 -2.30 +inf -570.389639 36 1 -1.1632 iter: 2 05:39:51 -1.15 -1.32 -822.642240 37 1 -0.3118 iter: 3 05:40:55 -1.73 -1.00 -546.550237 37 1 -0.6326 iter: 4 05:41:58 -2.18 -1.43 -521.805439 35 1 -0.7310 iter: 5 05:43:02 -2.72 -2.09 -520.827159 4 1 -0.8754 iter: 6 05:44:05 -3.47 -2.28 -521.104308 3 1 -0.4060 iter: 7 05:45:09 -3.55 -2.14 -521.701926 3 1 -1.3638 iter: 8 05:46:12 -3.53 -2.04 -520.832481 3 1 -0.5502 iter: 9 05:47:15 -4.10 -2.24 -520.789102 3 1 -0.5731 iter: 10 05:48:19 -4.22 -2.27 -521.042275 3 1 +0.1120 iter: 11 05:49:22 -3.22 -2.19 -524.713317 3 1 -1.8737 iter: 12 05:50:26 -3.31 -1.74 -520.431240 3 1 -1.3322 iter: 13 05:51:29 -4.17 -2.60 -520.422493 3 1 -1.5017 iter: 14 05:52:32 -3.98 -2.63 -520.481289 3 1 -1.5269 iter: 15 05:53:36 -3.78 -2.69 -520.800371 3 1 -1.8033 iter: 16 05:54:39 -3.88 -2.27 -520.626221 3 1 -1.0979 iter: 17 05:55:43 -5.12 -2.35 -520.473041 3 1 -1.3198 iter: 18 05:56:46 -4.25 -2.53 -520.513368 3 1 -1.3647 iter: 19 05:57:49 -4.41 -2.63 -520.409017 2 1 -1.5790 iter: 20 05:58:53 -3.84 -2.72 -520.413384 3 1 -2.6277 iter: 21 05:59:56 -4.05 -2.72 -520.479081 3 1 -2.3019 iter: 22 06:00:59 -4.09 -2.50 -520.384287 3 1 -2.3298 iter: 23 06:02:03 -4.45 -2.77 -520.567637 3 1 -2.5637 iter: 24 06:03:06 -4.39 -2.44 -520.425787 3 1 -2.5186 iter: 25 06:04:10 -4.77 -2.63 -520.562711 2 1 -2.6195 iter: 26 06:05:13 -4.77 -2.42 -520.421757 3 1 -2.4515 iter: 27 06:06:17 -4.05 -2.65 -520.853582 3 1 -2.9264 iter: 28 06:07:20 -4.19 -2.23 -520.373955 3 1 -2.8277 iter: 29 06:08:23 -4.84 -2.96 -520.397646 3 1 -2.9849 iter: 30 06:09:27 -4.81 -2.81 -520.385548 2 1 -2.5870 iter: 31 06:10:30 -4.03 -2.83 -520.477209 3 1 -1.8597 iter: 32 06:11:34 -4.52 -2.50 -520.395472 3 1 -2.5688 iter: 33 06:12:37 -4.73 -2.96 -520.347130 2 1 -1.9864 iter: 34 06:13:40 -4.32 -3.08 -520.328811 2 1 -1.4551 iter: 35 06:14:44 -4.47 -3.05 -520.375584 3 1 -1.5331 iter: 36 06:15:47 -4.38 -2.82 -520.337974 3 1 -1.7125 iter: 37 06:16:51 -4.56 -3.09 -520.395041 2 1 -2.0512 iter: 38 06:17:54 -4.03 -2.87 -520.346805 3 1 -1.5013 iter: 39 06:18:57 -4.88 -2.86 -520.339179 2 1 -1.6589 iter: 40 06:20:01 -5.37 -3.02 -520.334125 3 1 -1.6949 iter: 41 06:21:04 -5.50 -3.12 -520.332209 2 1 -1.7654 iter: 42 06:22:08 -4.81 -3.17 -520.346853 3 1 -1.9936 iter: 43 06:23:11 -4.52 -3.10 -520.326860 3 1 -1.8113 iter: 44 06:24:14 -4.71 -3.27 -520.351455 3 1 -2.0553 iter: 45 06:25:18 -4.49 -3.09 -520.333186 3 1 -1.8249 iter: 46 06:26:21 -4.81 -3.12 -520.353633 2 1 -2.1342 iter: 47 06:27:25 -4.82 -3.12 -520.331398 2 1 -1.7115 iter: 48 06:28:28 -4.87 -3.18 -520.345533 2 1 -1.7909 iter: 49 06:29:31 -5.51 -3.11 -520.337879 2 1 -1.8076 iter: 50 06:30:35 -5.49 -3.39 -520.343272 2 1 -1.8194 iter: 51 06:31:38 -5.00 -3.39 -520.357468 3 1 -1.9520 iter: 52 06:32:42 -4.58 -3.17 -520.354695 3 1 -1.7063 iter: 53 06:33:45 -4.65 -3.28 -520.381809 3 1 -1.7397 iter: 54 06:34:48 -4.05 -3.13 -520.355674 3 1 -1.5577 iter: 55 06:35:52 -4.33 -3.42 -520.411900 3 1 -1.3155 iter: 56 06:36:55 -3.82 -2.91 -520.420173 2 1 -1.4885 iter: 57 06:37:58 -4.25 -2.85 -520.510015 2 1 -1.1460 iter: 58 06:39:02 -3.79 -2.81 -520.635123 3 1 -1.9802 iter: 59 06:40:05 -4.17 -2.43 -520.506254 3 1 -1.9276 iter: 60 06:41:09 -4.33 -2.91 -520.783206 2 1 -1.6776 iter: 61 06:42:12 -3.66 -2.33 -520.645107 3 1 -2.0888 iter: 62 06:43:15 -3.36 -2.74 -520.873983 3 1 -2.3416 iter: 63 06:44:19 -3.67 -2.62 -520.777110 4 1 -2.5642 iter: 64 06:45:22 -4.41 -2.36 -520.654529 3 1 -2.4722 iter: 65 06:46:26 -3.78 -2.50 -520.577409 4 1 -2.4775 iter: 66 06:47:29 -4.53 -2.61 -520.504015 3 1 -2.1494 iter: 67 06:48:32 -4.53 -2.73 -520.500990 2 1 -1.9961 iter: 68 06:49:36 -4.79 -2.83 -520.500311 3 1 -2.2768 iter: 69 06:50:39 -4.17 -2.86 -520.559024 2 1 -1.5668 iter: 70 06:51:42 -4.23 -2.73 -520.583398 3 1 -1.4705 iter: 71 06:52:46 -3.92 -2.90 -520.476683 3 1 -1.7974 iter: 72 06:53:49 -4.72 -2.89 -520.475705 2 1 -1.9385 iter: 73 06:54:53 -4.15 -2.88 -520.624393 3 1 -2.6043 iter: 74 06:55:56 -4.22 -2.57 -520.502685 2 1 -1.7352 iter: 75 06:56:59 -4.32 -2.88 -520.544468 2 1 -1.5746 iter: 76 06:58:03 -3.89 -2.98 -520.445995 2 1 -2.0960 iter: 77 06:59:06 -4.03 -2.95 -520.534833 2 1 -2.0284 iter: 78 07:00:09 -4.72 -2.83 -520.558470 3 1 -2.3400 iter: 79 07:01:13 -4.42 -2.89 -520.580278 2 1 -1.8903 iter: 80 07:02:16 -3.85 -2.76 -520.892231 3 1 -2.1804 iter: 81 07:03:20 -3.74 -2.41 -520.562801 3 1 -1.6553 iter: 82 07:04:23 -4.06 -2.74 -520.705122 3 1 -1.7512 iter: 83 07:05:26 -4.16 -2.62 -520.948307 3 1 -1.1858 iter: 84 07:06:30 -4.11 -2.29 -520.664265 3 1 -1.5794 iter: 85 07:07:33 -4.59 -2.82 -520.702738 3 1 -1.6400 iter: 86 07:08:36 -4.30 -2.76 -520.669520 2 1 -1.7360 iter: 87 07:09:40 -4.00 -2.74 -520.669858 2 1 -1.5157 iter: 88 07:10:43 -4.10 -2.54 -520.580543 2 1 -1.5444 iter: 89 07:11:46 -4.46 -2.85 -520.608768 2 1 -1.3845 iter: 90 07:12:50 -4.35 -2.75 -520.551845 2 1 -1.7207 iter: 91 07:13:53 -4.45 -2.85 -520.570212 3 1 -2.0032 iter: 92 07:14:56 -5.31 -2.73 -520.553912 1 1 -1.8910 iter: 93 07:16:00 -4.90 -2.80 -520.540271 2 1 -1.7280 iter: 94 07:17:03 -5.23 -2.77 -520.526844 2 1 -1.8100 iter: 95 07:18:06 -4.52 -2.98 -520.519478 2 1 -1.6539 iter: 96 07:19:10 -4.90 -3.19 -520.507692 2 1 -1.8173 iter: 97 07:20:13 -4.68 -3.22 -520.518713 2 1 -1.9194 iter: 98 07:21:17 -5.05 -3.25 -520.531993 2 1 -1.7242 iter: 99 07:22:20 -4.63 -3.12 -520.542984 2 1 -2.0540 iter: 100 07:23:23 -4.68 -2.99 -520.590086 2 1 -2.1029 iter: 101 07:24:27 -4.21 -2.74 -520.569088 2 1 -2.2274 iter: 102 07:25:30 -4.18 -2.77 -520.555893 2 1 -2.1756 iter: 103 07:26:33 -4.55 -3.09 -520.706915 2 1 -2.0229 iter: 104 07:27:37 -4.75 -2.52 -520.570466 2 1 -2.2230 iter: 105 07:28:40 -4.58 -3.11 -520.616420 2 1 -2.2998 iter: 106 07:29:43 -3.68 -2.95 -520.593114 2 1 -2.4432 iter: 107 07:30:47 -4.41 -2.85 -520.688587 3 1 -2.7035 iter: 108 07:31:50 -4.13 -2.54 -520.780452 3 1 -2.1093 iter: 109 07:32:54 -4.32 -2.44 -520.605251 2 1 -2.6114 iter: 110 07:33:57 -5.14 -2.88 -520.596872 2 1 -2.5798 iter: 111 07:35:00 -3.85 -3.00 -520.629147 2 1 -2.9063 iter: 112 07:36:04 -3.26 -2.55 -520.646359 3 1 -2.6374 iter: 113 07:37:07 -3.90 -2.87 -520.806705 3 1 -2.6363 iter: 114 07:38:11 -3.71 -2.62 -521.163571 3 1 -2.6834 iter: 115 07:39:14 -3.60 -2.28 -520.771657 2 1 -2.9653 iter: 116 07:40:17 -4.02 -2.62 -520.757295 2 1 -3.0822 iter: 117 07:41:21 -3.62 -2.89 -520.948960 3 1 -3.9361 iter: 118 07:42:24 -3.27 -2.77 -520.669068 2 1 -2.8490 iter: 119 07:43:27 -3.22 -2.90 -520.664038 3 1 -2.2222 iter: 120 07:44:31 -3.91 -2.50 -520.847266 2 1 -1.8087 iter: 121 07:45:34 -4.30 -2.37 -520.580927 2 1 -2.1022 iter: 122 07:46:38 -4.45 -2.94 -520.556324 3 1 -2.2584 iter: 123 07:47:41 -4.50 -2.69 -520.489276 2 1 -2.1405 iter: 124 07:48:44 -4.82 -3.32 -520.496486 2 1 -2.1917 iter: 125 07:49:48 -4.52 -3.35 -520.481656 2 1 -2.0131 iter: 126 07:50:51 -4.26 -3.20 -520.450717 2 1 -1.9503 iter: 127 07:51:54 -3.83 -3.30 -520.518976 2 1 -2.1226 iter: 128 07:52:58 -4.32 -3.18 -520.559193 3 1 -2.1642 iter: 129 07:54:01 -4.12 -3.02 -520.552149 2 1 -1.9584 iter: 130 07:55:04 -4.18 -3.02 -520.618462 2 1 -1.8821 iter: 131 07:56:08 -4.06 -2.78 -521.017632 3 1 -1.3230 iter: 132 07:57:11 -4.19 -2.24 -520.648445 2 1 -1.8230 iter: 133 07:58:14 -4.14 -2.80 -520.873664 3 1 -1.8573 iter: 134 07:59:18 -3.71 -2.63 -520.551340 3 1 -1.7015 iter: 135 08:00:21 -4.38 -2.97 -520.758227 3 1 -2.0642 iter: 136 08:01:25 -4.32 -2.43 -520.550025 2 1 -1.6558 iter: 137 08:02:28 -5.00 -2.94 -520.556785 2 1 -1.6807 iter: 138 08:03:31 -4.10 -2.95 -520.589146 2 1 -1.3670 iter: 139 08:04:35 -3.74 -2.88 -520.746984 3 1 -2.3932 iter: 140 08:05:38 -4.09 -2.44 -520.605600 3 1 -1.8068 iter: 141 08:06:41 -4.87 -2.64 -520.535123 2 1 -1.9951 iter: 142 08:07:45 -4.76 -3.10 -520.563622 2 1 -2.0625 iter: 143 08:08:48 -4.54 -2.98 -520.557067 2 1 -1.7847 iter: 144 08:09:51 -4.60 -2.94 -520.577979 2 1 -1.8364 iter: 145 08:10:55 -3.93 -3.06 -520.778443 3 1 -2.1182 iter: 146 08:11:58 -4.36 -2.41 -520.589152 2 1 -1.8434 iter: 147 08:13:02 -4.08 -3.03 -520.790220 3 1 -2.0306 iter: 148 08:14:05 -3.69 -2.75 -520.550766 3 1 -1.6415 iter: 149 08:15:08 -5.04 -3.17 -520.557278 2 1 -1.7024 iter: 150 08:16:12 -4.28 -3.21 -520.539210 3 1 -1.5845 iter: 151 08:17:15 -4.58 -3.10 -520.656364 3 1 -1.8153 iter: 152 08:18:19 -4.32 -2.58 -520.557049 2 1 -1.4090 iter: 153 08:19:22 -4.08 -3.20 -520.596911 3 1 -1.1287 iter: 154 08:20:25 -4.18 -3.06 -520.621118 3 1 -1.1410 iter: 155 08:21:29 -4.59 -2.78 -520.631826 3 1 -1.1091 iter: 156 08:22:32 -4.12 -2.91 -520.628192 3 1 -1.1413 iter: 157 08:23:35 -4.47 -2.89 -520.603291 3 1 -0.9894 iter: 158 08:24:39 -5.45 -3.26 -520.600479 3 1 -1.0325 iter: 159 08:25:42 -5.74 -3.38 -520.602541 2 1 -1.0629 iter: 160 08:26:46 -4.95 -3.30 -520.605102 2 1 -0.9760 iter: 161 08:27:49 -4.65 -3.44 -520.598761 2 1 -1.0588 iter: 162 08:28:52 -4.57 -3.32 -520.586639 2 1 -1.1480 iter: 163 08:29:56 -5.29 -3.27 -520.592806 2 1 -1.1837 iter: 164 08:30:59 -4.90 -3.16 -520.603421 2 1 -1.0879 iter: 165 08:32:02 -5.39 -3.29 -520.594115 2 1 -1.1699 iter: 166 08:33:06 -5.30 -3.34 -520.596363 2 1 -1.2355 iter: 167 08:34:09 -4.76 -3.17 -520.594146 1 1 -1.2149 iter: 168 08:35:13 -4.93 -3.21 -520.599447 2 1 -1.1904 iter: 169 08:36:16 -5.29 -3.31 -520.602703 2 1 -1.1194 iter: 170 08:37:19 -4.69 -3.44 -520.589763 2 1 -1.2651 iter: 171 08:38:23 -3.79 -3.37 -520.530378 2 1 -1.7239 iter: 172 08:39:26 -4.74 -3.19 -520.553879 2 1 -1.5269 iter: 173 08:40:29 -5.35 -3.23 -520.543469 2 1 -1.6128 iter: 174 08:41:33 -5.24 -3.34 -520.552307 2 1 -1.5119 iter: 175 08:42:36 -4.64 -3.49 -520.538596 2 1 -1.7675 iter: 176 08:43:40 -5.44 -3.25 -520.541420 2 1 -1.7777 iter: 177 08:44:43 -5.26 -3.26 -520.547160 2 1 -1.7934 iter: 178 08:45:46 -5.04 -3.24 -520.548624 2 1 -1.7515 iter: 179 08:46:50 -5.26 -3.02 -520.552696 2 1 -1.8134 iter: 180 08:47:53 -5.45 -3.08 -520.540887 2 1 -1.7481 iter: 181 08:48:57 -5.09 -3.33 -520.555219 2 1 -1.6089 iter: 182 08:50:00 -4.98 -3.00 -520.573302 2 1 -1.6644 iter: 183 08:51:03 -5.39 -2.90 -520.546671 2 1 -1.6359 iter: 184 08:52:07 -5.29 -3.17 -520.547074 2 1 -1.5481 iter: 185 08:53:10 -5.27 -3.21 -520.547798 2 1 -1.4818 iter: 186 08:54:13 -5.03 -3.53 -520.536157 2 1 -1.6671 iter: 187 08:55:17 -4.97 -3.49 -520.538632 2 1 -1.8813 iter: 188 08:56:20 -5.29 -3.33 -520.542617 2 1 -1.7449 iter: 189 08:57:24 -5.06 -3.26 -520.577497 2 1 -1.8303 iter: 190 08:58:27 -5.04 -2.88 -520.609146 2 1 -1.9004 iter: 191 08:59:30 -4.40 -2.67 -520.565458 2 1 -1.8513 iter: 192 09:00:34 -4.25 -3.15 -520.892896 3 1 -1.3903 iter: 193 09:01:37 -4.35 -2.33 -520.563783 2 1 -1.8812 iter: 194 09:02:41 -4.52 -3.12 -520.687068 3 1 -2.1046 iter: 195 09:03:44 -4.28 -2.67 -520.545857 3 1 -1.8044 iter: 196 09:04:47 -5.18 -3.26 -520.544530 2 1 -1.7990 iter: 197 09:05:51 -5.46 -3.37 -520.559143 2 1 -1.7665 iter: 198 09:06:54 -5.25 -3.00 -520.541320 2 1 -1.7794 iter: 199 09:07:58 -5.54 -3.40 -520.551675 2 1 -1.8424 iter: 200 09:09:01 -6.55 -3.07 -520.545182 2 1 -1.8279 iter: 201 09:10:04 -6.16 -3.24 -520.552511 2 1 -1.8723 Converged after 201 iterations. Dipole moment: (-62.205142, -52.763915, -0.416146) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.808331) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004920) 1 O ( 0.000000, 0.000000, -0.029391) 2 O ( 0.000000, 0.000000, 0.018487) 3 O ( 0.000000, 0.000000, 0.018628) 4 O ( 0.000000, 0.000000, 0.005457) 5 O ( 0.000000, 0.000000, -0.006766) 6 O ( 0.000000, 0.000000, 0.002197) 7 O ( 0.000000, 0.000000, 0.002118) 8 O ( 0.000000, 0.000000, 0.010279) 9 O ( 0.000000, 0.000000, -0.003454) 10 O ( 0.000000, 0.000000, 0.001619) 11 O ( 0.000000, 0.000000, 0.001802) 12 O ( 0.000000, 0.000000, -0.043358) 13 O ( 0.000000, 0.000000, 0.016453) 14 O ( 0.000000, 0.000000, 0.003598) 15 O ( 0.000000, 0.000000, -0.030532) 16 O ( 0.000000, 0.000000, 0.020721) 17 O ( 0.000000, 0.000000, 0.020723) 18 O ( 0.000000, 0.000000, 0.010052) 19 O ( 0.000000, 0.000000, 0.000320) 20 O ( 0.000000, 0.000000, 0.001823) 21 O ( 0.000000, 0.000000, 0.001676) 22 O ( 0.000000, 0.000000, -0.067277) 23 O ( 0.000000, 0.000000, 0.004648) 24 O ( 0.000000, 0.000000, 0.004625) 25 O ( 0.000000, 0.000000, 0.004848) 26 O ( 0.000000, 0.000000, -0.148166) 27 O ( 0.000000, 0.000000, 0.028683) 28 O ( 0.000000, 0.000000, 0.020634) 29 O ( 0.000000, 0.000000, 0.011647) 30 O ( 0.000000, 0.000000, -0.028958) 31 O ( 0.000000, 0.000000, 0.022080) 32 O ( 0.000000, 0.000000, 0.022329) 33 O ( 0.000000, 0.000000, 0.005232) 34 O ( 0.000000, 0.000000, -0.004171) 35 O ( 0.000000, 0.000000, 0.002439) 36 O ( 0.000000, 0.000000, 0.002216) 37 O ( 0.000000, 0.000000, -0.033685) 38 O ( 0.000000, 0.000000, -0.007187) 39 O ( 0.000000, 0.000000, 0.002031) 40 O ( 0.000000, 0.000000, 0.002085) 41 O ( 0.000000, 0.000000, 0.177813) 42 O ( 0.000000, 0.000000, -0.014990) 43 O ( 0.000000, 0.000000, -0.012781) 44 O ( 0.000000, 0.000000, -0.160120) 45 O ( 0.000000, 0.000000, -0.160064) 46 O ( 0.000000, 0.000000, -0.152488) 47 Ru ( 0.000000, 0.000000, 0.265451) 48 Ru ( 0.000000, 0.000000, -0.680212) 49 Ru ( 0.000000, 0.000000, 0.112792) 50 Ru ( 0.000000, 0.000000, -0.119266) 51 Ru ( 0.000000, 0.000000, 0.077279) 52 Ru ( 0.000000, 0.000000, -0.223583) 53 Ru ( 0.000000, 0.000000, -0.006206) 54 Ru ( 0.000000, 0.000000, -0.676081) 55 Ru ( 0.000000, 0.000000, 0.270774) 56 Ru ( 0.000000, 0.000000, -0.642718) 57 Ru ( 0.000000, 0.000000, 0.160765) 58 Ru ( 0.000000, 0.000000, -0.052848) 59 Ru ( 0.000000, 0.000000, 0.250460) 60 Ru ( 0.000000, 0.000000, -0.071823) 61 Ru ( 0.000000, 0.000000, 0.655074) 62 Ru ( 0.000000, 0.000000, 0.330846) 63 Ru ( 0.000000, 0.000000, -0.621119) 64 Ru ( 0.000000, 0.000000, 0.077414) 65 Ru ( 0.000000, 0.000000, -0.020717) 66 Ru ( 0.000000, 0.000000, -0.082195) 67 Ru ( 0.000000, 0.000000, 0.148208) 68 Ru ( 0.000000, 0.000000, 0.692987) 69 O ( 0.000000, 0.000000, 0.196848) 70 O ( 0.000000, 0.000000, 0.039555) 71 Ni ( 0.000000, 0.000000, -0.624692) 72 Ni ( 0.000000, 0.000000, -0.779676) 73 O ( 0.000000, 0.000000, 0.014789) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +396.910719 Potential: -554.226740 External: +0.000000 XC: -387.217124 Entropy (-ST): -0.381892 Local: +24.171580 -------------------------- Free energy: -520.743457 Extrapolated: -520.552511 Dipole-layer corrected work functions: 5.661575, 6.924127 eV Spin contamination: 4.539293 electrons Fermi level: -6.29285 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.34613 0.24791 -6.44621 0.31851 0 341 -6.24919 0.09819 -6.36912 0.27378 0 342 -6.20766 0.05133 -6.30770 0.19123 0 343 -6.14381 0.01610 -6.29103 0.16363 1 340 -6.32212 0.21410 -6.39338 0.29397 1 341 -6.28467 0.15306 -6.35578 0.25960 1 342 -6.21439 0.05745 -6.28945 0.16100 1 343 -6.14421 0.01622 -6.23290 0.07721 No gap Forces in eV/Ang: 0 O -0.00017 0.00865 -0.36213 1 O -0.00194 -0.03192 0.41705 2 O -0.51902 -0.00263 -0.71731 3 O 0.51777 -0.00275 -0.71708 4 O -0.00522 -0.00407 -0.02680 5 O 0.00665 0.02429 0.44635 6 O -0.01549 0.00353 -0.10138 7 O 0.01670 0.00348 -0.09705 8 O -0.00245 -0.05242 -0.00050 9 O -0.00062 0.01895 0.00615 10 O -0.02968 0.00882 -0.04832 11 O 0.00548 0.01218 -0.04814 12 O -0.00059 0.03281 0.01671 13 O 0.01499 -0.05308 -0.01386 14 O -0.00016 0.01605 -0.42263 15 O 0.00031 0.01677 0.35536 16 O -0.49775 -0.00436 -0.71602 17 O 0.49786 -0.00433 -0.71626 18 O 0.00880 -0.00802 -0.08501 19 O 0.00599 0.01118 0.53752 20 O -0.03417 0.00948 -0.09417 21 O 0.03552 0.00798 -0.09105 22 O 0.00996 -0.21582 -0.11927 23 O 0.00690 -0.04268 0.00917 24 O 0.00721 0.00991 -0.02262 25 O -0.00260 0.01036 -0.01188 26 O 0.00919 -0.14292 -0.05842 27 O -0.00300 -0.13725 -0.05614 28 O 0.05270 -0.09029 -0.04630 29 O 0.00047 0.00300 -0.41884 30 O -0.00033 0.01549 0.38296 31 O -0.50108 0.00885 -0.70998 32 O 0.50039 0.00855 -0.71005 33 O 0.00330 0.00791 -0.04198 34 O 0.00705 0.11289 0.63907 35 O -0.00207 0.00129 -0.11944 36 O 0.00298 0.00180 -0.11517 37 O -0.00336 -0.01009 -0.03182 38 O -0.00848 0.01900 -0.17664 39 O -0.01398 -0.00094 0.00939 40 O -0.00628 -0.00191 -0.00101 41 O -0.00030 0.30937 -0.06712 42 O -0.03593 0.05238 0.11487 43 O 0.04103 0.06032 0.12992 44 O -0.00066 -0.00733 1.56201 45 O -0.00013 -0.00978 1.51667 46 O -0.00010 0.01132 1.57217 47 Ru 0.00030 0.00167 1.67896 48 Ru 0.00141 0.03029 -2.54861 49 Ru 0.00359 -0.00838 0.21168 50 Ru -0.00244 -0.02701 -0.32391 51 Ru -0.00072 -0.00170 -0.17827 52 Ru -0.00273 0.04524 -0.02441 53 Ru -0.01412 -0.04994 -0.24680 54 Ru 0.00872 0.33293 0.17970 55 Ru 0.00052 0.00071 1.72283 56 Ru 0.00083 -0.03557 -2.51100 57 Ru -0.00232 0.00470 0.30816 58 Ru -0.00341 0.02027 -0.35135 59 Ru 0.00190 -0.11067 -0.00218 60 Ru -0.00531 -0.02305 0.00763 61 Ru -0.02084 0.31724 0.12971 62 Ru -0.00004 -0.00157 1.69398 63 Ru 0.00199 -0.00128 -2.54910 64 Ru 0.00124 0.06149 0.28328 65 Ru -0.00254 -0.03305 -0.28389 66 Ru -0.00214 0.03153 -0.01996 67 Ru -0.00411 -0.01920 -0.04317 68 Ru -0.00140 -0.15395 0.04329 69 O -0.02040 0.16728 0.10276 70 O -0.03736 -0.07160 0.14069 71 Ni -0.03155 -0.05638 -0.15428 72 Ni -0.00568 0.00154 0.12346 73 O -0.01105 -0.04762 -0.01647 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru O O O Ni Ni OO O O O Ru Ru O Ru Ou O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 13.197695 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 12.486337 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 4 O 3.200250 -0.014115 16.400014 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 15.684032 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 8 O 0.007707 0.051285 19.606483 ( 0.0000, 0.0000, 0.0000) 9 O 3.202955 0.035634 18.956599 ( 0.0000, 0.0000, 0.0000) 10 O 1.249192 1.561827 17.644934 ( 0.0000, 0.0000, 0.0000) 11 O 5.153271 1.560783 17.646320 ( 0.0000, 0.0000, 0.0000) 12 O 0.003088 0.023434 22.004909 ( 0.0000, 0.0000, 0.0000) 13 O 4.416858 1.603014 20.918344 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 13.197695 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 12.486337 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 18 O 3.199511 3.121681 16.389772 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 15.684032 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 22 O 0.003682 3.056220 19.605041 ( 0.0000, 0.0000, 0.0000) 23 O 3.203064 3.118754 18.847281 ( 0.0000, 0.0000, 0.0000) 24 O 1.249348 4.678182 17.654827 ( 0.0000, 0.0000, 0.0000) 25 O 5.152118 4.678049 17.655251 ( 0.0000, 0.0000, 0.0000) 26 O 0.001640 3.028288 22.152503 ( 0.0000, 0.0000, 0.0000) 27 O 4.441994 4.597125 20.990176 ( 0.0000, 0.0000, 0.0000) 28 O 1.960464 4.595690 20.989495 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 13.197695 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 12.486337 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 33 O 3.199375 6.247068 16.410468 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 15.684032 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 37 O 0.004104 6.256032 19.618531 ( 0.0000, 0.0000, 0.0000) 38 O 3.200683 6.211772 18.918373 ( 0.0000, 0.0000, 0.0000) 39 O 1.243503 7.791956 17.675543 ( 0.0000, 0.0000, 0.0000) 40 O 5.158704 7.792242 17.676654 ( 0.0000, 0.0000, 0.0000) 41 O 0.010463 6.355032 22.140426 ( 0.0000, 0.0000, 0.0000) 42 O 4.444077 7.826947 20.816124 ( 0.0000, 0.0000, 0.0000) 43 O 1.965205 7.827078 20.820059 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 10.000000 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 10.000000 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 10.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 11.243168 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 14.440864 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.004318 0.016159 17.691054 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201835 1.524361 17.651738 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203432 -0.017577 21.094962 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003915 1.628887 20.993021 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 11.243168 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 14.440864 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003244 3.115753 17.678978 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201106 4.706080 17.644786 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.201474 3.177955 20.695040 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 11.243168 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 14.440864 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003301 6.233327 17.701151 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201646 7.787918 17.696948 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.004826 7.727842 20.988147 ( 0.0000, 0.0000, 0.0000) 69 O 3.208640 6.341178 22.634011 ( 0.0000, 0.0000, 0.0000) 70 O 3.212640 -0.034179 22.787255 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.202691 6.206035 20.894257 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004230 4.638274 20.922840 ( 0.0000, 0.0000, 1.1000) 73 O 1.987019 1.601428 20.920133 ( 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 32.792355 164 0.2000 Lengths: 6.395400 9.326144 32.792355 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1980 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:12:27 -0.92 +inf -853.635613 35 1 -0.2127 iter: 2 09:13:30 +1.23 -0.93 -1485.016226 36 1 -0.2788 iter: 3 09:14:33 -0.73 -0.70 -578.144511 39 1 -0.1520 iter: 4 09:15:37 -0.65 -1.38 -528.198938 38 1 +0.2978 iter: 5 09:16:40 -1.43 -1.75 -521.616487 37 1 -0.0169 iter: 6 09:17:43 -1.94 -2.16 -520.851278 4 1 -0.0535 iter: 7 09:18:47 -2.73 -2.24 -522.571533 3 1 +0.0567 iter: 8 09:19:50 -2.49 -1.91 -520.795217 3 1 -0.1000 iter: 9 09:20:53 -2.76 -2.17 -520.984572 3 1 -0.1610 iter: 10 09:21:57 -3.43 -2.13 -520.689995 3 1 -0.0939 iter: 11 09:23:00 -3.79 -2.24 -520.300358 3 1 -0.2559 iter: 12 09:24:03 -4.27 -2.54 -520.314590 3 1 -0.1801 iter: 13 09:25:06 -4.55 -2.51 -520.320836 3 1 -0.3407 iter: 14 09:26:10 -4.62 -2.50 -520.313363 3 1 -0.4064 iter: 15 09:27:13 -4.62 -2.56 -520.334728 3 1 -0.5011 iter: 16 09:28:16 -5.24 -2.51 -520.361170 2 1 -0.4959 iter: 17 09:29:20 -4.80 -2.47 -520.405023 3 1 -0.6953 iter: 18 09:30:23 -4.47 -2.44 -520.371425 3 1 -0.2688 iter: 19 09:31:26 -3.74 -2.44 -521.649758 3 1 -0.3599 iter: 20 09:32:30 -3.81 -2.00 -520.385652 3 1 -0.3441 iter: 21 09:33:33 -4.68 -2.44 -520.278802 2 1 -0.4699 iter: 22 09:34:36 -4.87 -2.64 -520.273844 3 1 -0.1540 iter: 23 09:35:39 -4.64 -2.62 -520.273980 3 1 -0.8948 iter: 24 09:36:43 -4.52 -2.72 -520.341348 3 1 -0.8632 iter: 25 09:37:47 -4.66 -2.60 -520.327902 3 1 -0.8539 iter: 26 09:38:50 -4.93 -2.56 -520.290428 2 1 -1.1225 iter: 27 09:39:53 -5.03 -2.64 -520.289740 3 1 -1.3921 iter: 28 09:40:57 -4.39 -2.72 -520.275163 3 1 -1.1108 iter: 29 09:42:00 -4.49 -2.68 -520.294556 3 1 -1.7586 iter: 30 09:43:03 -4.06 -2.79 -520.268977 3 1 -1.3718 iter: 31 09:44:07 -3.78 -2.80 -520.344988 3 1 -2.2942 iter: 32 09:45:10 -4.14 -2.81 -520.416433 3 1 -2.7610 iter: 33 09:46:13 -3.50 -2.70 -520.451139 3 1 -2.3248 iter: 34 09:47:17 -3.90 -2.65 -520.510927 3 1 -2.3849 iter: 35 09:48:20 -4.16 -2.68 -520.652813 3 1 -2.3956 iter: 36 09:49:23 -4.04 -2.60 -520.998246 3 1 -1.6531 iter: 37 09:50:27 -3.89 -2.23 -520.497869 3 1 -2.3184 iter: 38 09:51:30 -3.52 -2.69 -520.479190 3 1 -2.5184 iter: 39 09:52:33 -4.36 -2.68 -520.437026 3 1 -2.5175 iter: 40 09:53:36 -4.88 -2.85 -520.465653 3 1 -2.7982 iter: 41 09:54:40 -5.13 -2.86 -520.437453 2 1 -2.4162 iter: 42 09:55:43 -4.85 -2.86 -520.461637 2 1 -2.4209 iter: 43 09:56:46 -4.55 -2.84 -520.440052 3 1 -2.6837 iter: 44 09:57:50 -4.25 -2.90 -520.496219 3 1 -2.7615 iter: 45 09:58:53 -3.54 -2.86 -520.442612 3 1 -2.2660 iter: 46 09:59:56 -3.80 -2.58 -520.489839 3 1 -2.9422 iter: 47 10:01:00 -5.02 -2.70 -520.443828 3 1 -2.8460 iter: 48 10:02:03 -4.95 -2.79 -520.432172 2 1 -2.8942 iter: 49 10:03:06 -4.54 -2.84 -520.509440 3 1 -2.9687 iter: 50 10:04:10 -4.27 -2.67 -520.542014 2 1 -3.4957 iter: 51 10:05:13 -4.55 -2.86 -520.466536 3 1 -3.1368 iter: 52 10:06:16 -4.24 -2.91 -520.442706 3 1 -2.4656 iter: 53 10:07:20 -4.57 -2.76 -520.486221 3 1 -2.6739 iter: 54 10:08:23 -4.59 -2.69 -520.487779 3 1 -2.3445 iter: 55 10:09:26 -5.00 -2.64 -520.444909 3 1 -2.3975 iter: 56 10:10:30 -5.34 -2.86 -520.499744 3 1 -2.3083 iter: 57 10:11:33 -4.71 -2.64 -520.449055 3 1 -2.5574 iter: 58 10:12:36 -5.48 -3.03 -520.442299 2 1 -2.4483 iter: 59 10:13:40 -4.78 -3.02 -520.475927 2 1 -2.3721 iter: 60 10:14:43 -4.47 -3.00 -520.464030 3 1 -2.7074 iter: 61 10:15:46 -4.14 -3.01 -520.538973 2 1 -2.6010 iter: 62 10:16:50 -4.12 -2.83 -520.584003 3 1 -3.1108 iter: 63 10:17:53 -3.68 -2.75 -520.790058 3 1 -2.7835 iter: 64 10:18:56 -3.69 -2.47 -520.960099 3 1 -2.9075 iter: 65 10:20:01 -3.36 -2.42 -520.800119 3 1 -2.9400 iter: 66 10:21:04 -4.52 -2.55 -520.831793 2 1 -2.9005 iter: 67 10:22:07 -3.77 -2.61 -520.873958 3 1 -2.6715 iter: 68 10:23:11 -3.91 -2.27 -520.469992 3 1 -2.9848 iter: 69 10:24:14 -4.11 -2.82 -520.607873 3 1 -3.6506 iter: 70 10:25:17 -4.41 -2.53 -520.428316 3 1 -2.8968 iter: 71 10:26:21 -4.71 -2.90 -520.438588 2 1 -2.6719 iter: 72 10:27:24 -4.61 -3.02 -520.471908 3 1 -2.7594 iter: 73 10:28:27 -4.17 -2.90 -520.423438 2 1 -2.3777 iter: 74 10:29:31 -4.56 -2.87 -520.451011 2 1 -2.3122 iter: 75 10:30:34 -4.08 -2.91 -520.589935 2 1 -2.5488 iter: 76 10:31:37 -4.62 -2.50 -520.426064 3 1 -2.1813 iter: 77 10:32:41 -5.11 -3.09 -520.446795 3 1 -2.0618 iter: 78 10:33:44 -4.67 -2.77 -520.431340 2 1 -2.0375 iter: 79 10:34:47 -4.34 -2.99 -520.573009 2 1 -1.4566 iter: 80 10:35:51 -3.87 -2.70 -520.437638 3 1 -2.6444 iter: 81 10:36:54 -4.75 -2.89 -520.441995 3 1 -2.4881 iter: 82 10:37:57 -4.93 -2.79 -520.427158 2 1 -2.8216 iter: 83 10:39:01 -4.50 -3.06 -520.452188 2 1 -2.7639 iter: 84 10:40:04 -4.59 -3.07 -520.510124 2 1 -3.2271 iter: 85 10:41:07 -4.17 -2.91 -520.512729 3 1 -2.6398 iter: 86 10:42:11 -4.17 -2.83 -520.619552 2 1 -2.7937 iter: 87 10:43:14 -3.58 -2.60 -520.760479 3 1 -2.7690 iter: 88 10:44:17 -4.43 -2.55 -520.772402 3 1 -2.6670 iter: 89 10:45:21 -4.69 -2.69 -520.789148 3 1 -2.6062 iter: 90 10:46:24 -3.53 -2.67 -520.871141 4 1 -2.5839 iter: 91 10:47:27 -4.09 -2.38 -521.547044 3 1 -3.0814 iter: 92 10:48:31 -3.95 -2.05 -520.608029 3 1 -2.5566 iter: 93 10:49:34 -3.30 -2.57 -520.694422 3 1 -2.3193 iter: 94 10:50:37 -3.90 -2.55 -520.443027 3 1 -2.5571 iter: 95 10:51:41 -4.52 -2.81 -520.462871 3 1 -2.6174 iter: 96 10:52:44 -4.47 -2.67 -520.450611 2 1 -2.6035 iter: 97 10:53:47 -4.10 -3.10 -520.396671 3 1 -2.6646 iter: 98 10:54:51 -4.43 -2.94 -520.372164 2 1 -2.7005 iter: 99 10:55:54 -3.70 -2.88 -520.486389 3 1 -2.9400 iter: 100 10:56:57 -3.87 -3.05 -520.363370 2 1 -2.6865 iter: 101 10:58:01 -3.93 -2.75 -520.498732 2 1 -2.5430 iter: 102 10:59:04 -3.70 -2.65 -520.671671 3 1 -2.4610 iter: 103 11:00:07 -3.61 -2.71 -520.354868 3 1 -2.6455 iter: 104 11:01:11 -3.33 -3.15 -520.175951 3 1 -2.7757 iter: 105 11:02:14 -2.60 -2.85 -520.840993 3 1 -2.3242 iter: 106 11:03:17 -1.68 -2.67 -518.096680 4 1 -1.5870 iter: 107 11:04:21 -1.47 -2.64 -520.968841 3 1 -2.1267 iter: 108 11:05:24 -2.46 -2.65 -520.999633 2 1 -2.1724 iter: 109 11:06:27 -3.24 -2.64 -520.937094 2 1 -2.1301 iter: 110 11:07:31 -3.71 -2.60 -520.881703 4 1 -1.9820 iter: 111 11:08:34 -3.64 -2.56 -520.703218 3 1 -2.0926 iter: 112 11:09:38 -3.44 -2.44 -522.690870 3 1 -2.7503 iter: 113 11:10:41 -3.34 -1.88 -520.797054 3 1 -2.8097 iter: 114 11:11:44 -4.08 -2.32 -520.586401 3 1 -2.9030 iter: 115 11:12:47 -3.82 -2.52 -520.564318 3 1 -3.7354 iter: 116 11:13:51 -2.96 -2.72 -520.445072 2 1 -0.9490 iter: 117 11:14:54 -3.98 -2.72 -520.620604 3 1 -2.1168 iter: 118 11:15:57 -4.17 -2.48 -520.563428 2 1 -1.2553 iter: 119 11:17:01 -4.34 -2.55 -520.516173 3 1 -2.0505 iter: 120 11:18:04 -4.35 -2.67 -520.526963 3 1 -1.8703 iter: 121 11:19:07 -4.95 -2.81 -520.490558 2 1 -1.8445 iter: 122 11:20:11 -3.67 -2.84 -520.394805 2 1 -2.0302 iter: 123 11:21:14 -4.51 -2.97 -520.417415 2 1 -2.2209 iter: 124 11:22:17 -4.80 -2.93 -520.413939 2 1 -2.4163 iter: 125 11:23:21 -4.40 -3.06 -520.417448 2 1 -2.2542 iter: 126 11:24:24 -4.61 -3.03 -520.429248 2 1 -2.3704 iter: 127 11:25:27 -4.29 -3.27 -520.405773 2 1 -2.2825 iter: 128 11:26:31 -4.68 -3.08 -520.401124 3 1 -2.4587 iter: 129 11:27:34 -4.69 -3.32 -520.421465 2 1 -2.4527 iter: 130 11:28:37 -4.85 -3.00 -520.428231 2 1 -2.8395 iter: 131 11:29:41 -4.43 -3.46 -520.414740 2 1 -2.3298 iter: 132 11:30:44 -4.57 -3.40 -520.445455 2 1 -2.4444 iter: 133 11:31:47 -3.98 -3.44 -520.402213 2 1 -2.2297 iter: 134 11:32:51 -5.21 -3.23 -520.409724 2 1 -2.3156 iter: 135 11:33:54 -5.26 -3.16 -520.419432 3 1 -2.2573 iter: 136 11:34:57 -5.12 -2.91 -520.423951 2 1 -2.3984 iter: 137 11:36:01 -5.26 -2.99 -520.414503 3 1 -2.4125 iter: 138 11:37:04 -5.19 -3.20 -520.427137 3 1 -2.4520 iter: 139 11:38:07 -5.10 -2.99 -520.415817 2 1 -2.6272 iter: 140 11:39:11 -5.27 -3.53 -520.406417 3 1 -2.3416 iter: 141 11:40:14 -5.71 -3.53 -520.410623 2 1 -2.3257 iter: 142 11:41:17 -6.18 -3.50 -520.412781 2 1 -2.3973 Converged after 142 iterations. Dipole moment: (-62.228766, -52.902936, -0.458788) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -2.336666) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003823) 1 O ( 0.000000, 0.000000, -0.028446) 2 O ( 0.000000, 0.000000, 0.015209) 3 O ( 0.000000, 0.000000, 0.015228) 4 O ( 0.000000, 0.000000, 0.002854) 5 O ( 0.000000, 0.000000, -0.005583) 6 O ( 0.000000, 0.000000, 0.003066) 7 O ( 0.000000, 0.000000, 0.003019) 8 O ( 0.000000, 0.000000, 0.012256) 9 O ( 0.000000, 0.000000, 0.002506) 10 O ( 0.000000, 0.000000, 0.001729) 11 O ( 0.000000, 0.000000, 0.001634) 12 O ( 0.000000, 0.000000, -0.046282) 13 O ( 0.000000, 0.000000, 0.015611) 14 O ( 0.000000, 0.000000, 0.001176) 15 O ( 0.000000, 0.000000, -0.028288) 16 O ( 0.000000, 0.000000, 0.015756) 17 O ( 0.000000, 0.000000, 0.015791) 18 O ( 0.000000, 0.000000, 0.006055) 19 O ( 0.000000, 0.000000, 0.000538) 20 O ( 0.000000, 0.000000, 0.002216) 21 O ( 0.000000, 0.000000, 0.002155) 22 O ( 0.000000, 0.000000, -0.065704) 23 O ( 0.000000, 0.000000, 0.004779) 24 O ( 0.000000, 0.000000, 0.006870) 25 O ( 0.000000, 0.000000, 0.006810) 26 O ( 0.000000, 0.000000, -0.135483) 27 O ( 0.000000, 0.000000, 0.030936) 28 O ( 0.000000, 0.000000, 0.030742) 29 O ( 0.000000, 0.000000, 0.006169) 30 O ( 0.000000, 0.000000, -0.026355) 31 O ( 0.000000, 0.000000, 0.017625) 32 O ( 0.000000, 0.000000, 0.017654) 33 O ( 0.000000, 0.000000, 0.001877) 34 O ( 0.000000, 0.000000, -0.004057) 35 O ( 0.000000, 0.000000, 0.003155) 36 O ( 0.000000, 0.000000, 0.003097) 37 O ( 0.000000, 0.000000, -0.035363) 38 O ( 0.000000, 0.000000, -0.003765) 39 O ( 0.000000, 0.000000, 0.001783) 40 O ( 0.000000, 0.000000, 0.001750) 41 O ( 0.000000, 0.000000, 0.087707) 42 O ( 0.000000, 0.000000, -0.013110) 43 O ( 0.000000, 0.000000, -0.013047) 44 O ( 0.000000, 0.000000, -0.157595) 45 O ( 0.000000, 0.000000, -0.157492) 46 O ( 0.000000, 0.000000, -0.152101) 47 Ru ( 0.000000, 0.000000, 0.229811) 48 Ru ( 0.000000, 0.000000, -0.669160) 49 Ru ( 0.000000, 0.000000, 0.125894) 50 Ru ( 0.000000, 0.000000, -0.100663) 51 Ru ( 0.000000, 0.000000, 0.068626) 52 Ru ( 0.000000, 0.000000, -0.196271) 53 Ru ( 0.000000, 0.000000, 0.012728) 54 Ru ( 0.000000, 0.000000, -0.595454) 55 Ru ( 0.000000, 0.000000, 0.214407) 56 Ru ( 0.000000, 0.000000, -0.608451) 57 Ru ( 0.000000, 0.000000, 0.153321) 58 Ru ( 0.000000, 0.000000, -0.049073) 59 Ru ( 0.000000, 0.000000, 0.244965) 60 Ru ( 0.000000, 0.000000, -0.112618) 61 Ru ( 0.000000, 0.000000, 0.686899) 62 Ru ( 0.000000, 0.000000, 0.249461) 63 Ru ( 0.000000, 0.000000, -0.609984) 64 Ru ( 0.000000, 0.000000, 0.083645) 65 Ru ( 0.000000, 0.000000, -0.022586) 66 Ru ( 0.000000, 0.000000, -0.016516) 67 Ru ( 0.000000, 0.000000, 0.071461) 68 Ru ( 0.000000, 0.000000, 0.442075) 69 O ( 0.000000, 0.000000, 0.075500) 70 O ( 0.000000, 0.000000, 0.024581) 71 Ni ( 0.000000, 0.000000, -0.608091) 72 Ni ( 0.000000, 0.000000, -0.754106) 73 O ( 0.000000, 0.000000, 0.015481) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +396.498584 Potential: -554.390582 External: +0.000000 XC: -386.456695 Entropy (-ST): -0.400388 Local: +24.136106 -------------------------- Free energy: -520.612976 Extrapolated: -520.412781 Dipole-layer corrected work functions: 5.673801, 7.065726 eV Spin contamination: 3.498039 electrons Fermi level: -6.36976 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.42868 0.25489 -6.51746 0.31682 0 341 -6.32773 0.10047 -6.48491 0.30304 0 342 -6.27652 0.04471 -6.37235 0.17097 0 343 -6.22224 0.01657 -6.36496 0.15866 1 340 -6.37277 0.17168 -6.47716 0.29849 1 341 -6.35351 0.13981 -6.45795 0.28456 1 342 -6.26174 0.03445 -6.39454 0.20714 1 343 -6.22172 0.01641 -6.33720 0.11423 Gap: 0.007 eV Transition (v -> c): (s=1, k=0, n=342, [0.00, 0.25, 0.00]) -> (s=1, k=0, n=343, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00033 0.01045 -0.34034 1 O -0.00100 -0.02846 0.40003 2 O -0.49180 -0.00456 -0.69973 3 O 0.49156 -0.00456 -0.69994 4 O -0.00301 0.03697 -0.01842 5 O 0.00602 0.01940 0.42751 6 O -0.00598 0.00274 -0.08424 7 O 0.00744 0.00248 -0.07935 8 O -0.00215 -0.04934 -0.04001 9 O -0.00592 -0.00568 -0.04985 10 O -0.00372 -0.01159 -0.04453 11 O -0.01020 -0.00816 -0.04951 12 O -0.00433 0.03151 -0.04397 13 O 0.02250 -0.00000 -0.02924 14 O 0.00024 0.01398 -0.40142 15 O -0.00023 0.02004 0.33320 16 O -0.47197 -0.00329 -0.69820 17 O 0.47163 -0.00325 -0.69827 18 O 0.00127 -0.03645 -0.03099 19 O 0.00616 0.00384 0.53759 20 O -0.02575 0.00887 -0.08353 21 O 0.02685 0.00811 -0.07947 22 O 0.01258 -0.18257 -0.09041 23 O -0.00189 -0.01925 -0.02580 24 O 0.00053 -0.00901 -0.00811 25 O 0.00385 -0.01089 0.00066 26 O 0.01535 -0.09003 0.02923 27 O -0.04391 0.05689 -0.05297 28 O 0.04758 0.06620 -0.03557 29 O 0.00056 0.00282 -0.39964 30 O -0.00050 0.00667 0.35966 31 O -0.47745 0.00907 -0.69164 32 O 0.47704 0.00900 -0.69167 33 O -0.00232 0.00823 -0.01779 34 O 0.00674 0.11734 0.63581 35 O 0.00885 0.00135 -0.10516 36 O -0.00763 0.00213 -0.10059 37 O 0.00013 0.00068 -0.05920 38 O -0.01077 0.03376 -0.25646 39 O -0.00951 0.02048 -0.01323 40 O -0.00217 0.01797 -0.01655 41 O 0.00641 0.24191 0.01086 42 O -0.00570 0.05629 0.06625 43 O 0.00434 0.04512 0.06632 44 O -0.00025 -0.00688 1.61371 45 O -0.00020 -0.00802 1.58139 46 O -0.00040 0.00932 1.62622 47 Ru 0.00013 0.00345 1.69373 48 Ru 0.00118 0.04115 -2.50829 49 Ru 0.00248 -0.00616 0.25074 50 Ru -0.00327 -0.02518 -0.31403 51 Ru -0.00627 0.00309 -0.07771 52 Ru -0.00371 -0.01360 -0.01833 53 Ru 0.00236 -0.08737 0.13256 54 Ru 0.00301 0.10660 0.11814 55 Ru 0.00018 0.00554 1.73868 56 Ru 0.00093 -0.03032 -2.46732 57 Ru -0.00019 0.00707 0.33019 58 Ru -0.00345 0.02142 -0.33646 59 Ru -0.00084 -0.00709 0.01382 60 Ru -0.00583 0.05080 -0.02560 61 Ru 0.00483 0.09956 0.16975 62 Ru 0.00019 -0.00805 1.71199 63 Ru 0.00132 -0.01749 -2.50390 64 Ru 0.00121 0.06084 0.31086 65 Ru -0.00323 -0.03505 -0.27200 66 Ru -0.00279 -0.02407 0.04818 67 Ru -0.00395 -0.04373 -0.01261 68 Ru 0.01313 -0.12406 0.14585 69 O -0.04277 0.17709 -0.40804 70 O -0.03231 -0.15967 -0.14048 71 Ni 0.00372 -0.15449 0.40643 72 Ni -0.00533 0.01107 0.13741 73 O -0.02151 0.00163 -0.03453 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru O O O Ni Ni OO O O O Ru Ru O Ru Ou O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 13.197695 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 12.486337 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 4 O 3.200181 -0.013794 16.399641 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 15.684032 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 8 O 0.007658 0.049861 19.605834 ( 0.0000, 0.0000, 0.0000) 9 O 3.202849 0.035875 18.956200 ( 0.0000, 0.0000, 0.0000) 10 O 1.248885 1.561721 17.643708 ( 0.0000, 0.0000, 0.0000) 11 O 5.153138 1.560785 17.645034 ( 0.0000, 0.0000, 0.0000) 12 O 0.002994 0.024634 22.004498 ( 0.0000, 0.0000, 0.0000) 13 O 4.417265 1.602570 20.917882 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 13.197695 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 12.486337 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 18 O 3.199623 3.121218 16.388711 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 15.684032 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 22 O 0.003979 3.050848 19.602738 ( 0.0000, 0.0000, 0.0000) 23 O 3.203132 3.117955 18.846603 ( 0.0000, 0.0000, 0.0000) 24 O 1.249259 4.678088 17.654597 ( 0.0000, 0.0000, 0.0000) 25 O 5.152285 4.677944 17.655244 ( 0.0000, 0.0000, 0.0000) 26 O 0.002000 3.025880 22.153091 ( 0.0000, 0.0000, 0.0000) 27 O 4.441172 4.597521 20.989254 ( 0.0000, 0.0000, 0.0000) 28 O 1.961614 4.596493 20.988858 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 13.197695 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 12.486337 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 33 O 3.199374 6.247197 16.409893 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 15.684032 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 37 O 0.004094 6.255844 19.617484 ( 0.0000, 0.0000, 0.0000) 38 O 3.200436 6.212394 18.912530 ( 0.0000, 0.0000, 0.0000) 39 O 1.243244 7.792354 17.675458 ( 0.0000, 0.0000, 0.0000) 40 O 5.158549 7.792587 17.676368 ( 0.0000, 0.0000, 0.0000) 41 O 0.010561 6.361903 22.140295 ( 0.0000, 0.0000, 0.0000) 42 O 4.443335 7.827339 20.818153 ( 0.0000, 0.0000, 0.0000) 43 O 1.966015 7.827321 20.822149 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 10.000000 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 10.000000 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 10.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 11.243168 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 14.440864 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.004164 0.016124 17.688240 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201710 1.524696 17.651065 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203351 -0.017946 21.094264 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004057 1.632564 20.995456 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 11.243168 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 14.440864 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003226 3.114473 17.678517 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201000 4.706686 17.644457 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.201340 3.180530 20.698153 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 11.243168 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 14.440864 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003231 6.233366 17.701348 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201481 7.786894 17.696350 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.004966 7.725321 20.989279 ( 0.0000, 0.0000, 0.0000) 69 O 3.208114 6.345027 22.630851 ( 0.0000, 0.0000, 0.0000) 70 O 3.211726 -0.035771 22.786815 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.202453 6.203897 20.896027 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004105 4.638773 20.925796 ( 0.0000, 0.0000, 1.1000) 73 O 1.986700 1.601042 20.919586 ( 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 32.792355 164 0.2000 Lengths: 6.395400 9.326144 32.792355 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1980 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 11:43:40 -2.64 +inf -567.112374 3 1 -1.8729 iter: 2 11:44:43 -0.83 -1.32 -814.747728 36 1 -0.2287 iter: 3 11:45:47 -1.69 -1.00 -535.685230 37 1 -0.1434 iter: 4 11:46:50 -2.20 -1.52 -523.581576 35 1 -0.1388 iter: 5 11:47:54 -2.62 -1.87 -527.653656 3 1 -0.1531 iter: 6 11:48:57 -3.41 -1.66 -521.750858 4 1 -0.0814 iter: 7 11:50:00 -3.33 -2.04 -520.709164 3 1 -0.3126 iter: 8 11:51:04 -3.91 -2.27 -520.454330 4 1 -0.1634 iter: 9 11:52:08 -4.58 -2.41 -520.414208 2 1 -0.2377 iter: 10 11:53:11 -5.19 -2.43 -520.466898 3 1 -0.1920 iter: 11 11:54:14 -5.22 -2.39 -520.340603 3 1 -0.2344 iter: 12 11:55:18 -5.38 -2.51 -520.397863 3 1 -0.3032 iter: 13 11:56:21 -5.70 -2.43 -520.421015 3 1 -0.2855 iter: 14 11:57:25 -4.67 -2.41 -520.249921 3 1 -0.4784 iter: 15 11:58:28 -4.86 -2.70 -520.387529 3 1 -0.2618 iter: 16 11:59:32 -5.12 -2.45 -520.330849 3 1 -0.4076 iter: 17 12:00:35 -5.01 -2.53 -520.350445 3 1 -0.1045 iter: 18 12:01:39 -4.45 -2.49 -520.290803 3 1 -0.1973 iter: 19 12:02:42 -4.20 -2.59 -520.272633 3 1 -0.0025 iter: 20 12:03:46 -4.39 -2.62 -520.331123 2 1 -0.0832 iter: 21 12:04:49 -3.95 -2.57 -520.312464 2 1 +0.0333 iter: 22 12:05:53 -4.51 -2.57 -520.361414 2 1 +0.3441 iter: 23 12:06:56 -4.12 -2.56 -520.390667 3 1 -0.1315 iter: 24 12:08:00 -4.06 -2.52 -520.619111 2 1 -0.0112 iter: 25 12:09:03 -4.16 -2.31 -520.450607 3 1 -0.2659 iter: 26 12:10:07 -4.28 -2.57 -520.534581 2 1 -0.5140 iter: 27 12:11:10 -3.82 -2.49 -520.564037 3 1 -0.5054 iter: 28 12:12:13 -4.19 -2.47 -520.725761 3 1 -0.7474 iter: 29 12:13:17 -4.12 -2.38 -520.773281 2 1 -0.9752 iter: 30 12:14:20 -3.86 -2.37 -520.874230 3 1 -1.2265 iter: 31 12:15:24 -3.37 -2.33 -522.699626 3 1 -1.7301 iter: 32 12:16:27 -3.54 -1.86 -520.590179 3 1 -1.3264 iter: 33 12:17:31 -4.25 -2.44 -520.495042 3 1 -1.4298 iter: 34 12:18:34 -4.20 -2.47 -520.402502 2 1 -1.5904 iter: 35 12:19:38 -3.43 -2.51 -520.771985 3 1 -1.8016 iter: 36 12:20:41 -3.72 -2.47 -520.651433 3 1 -1.5880 iter: 37 12:21:45 -4.41 -2.38 -520.390172 3 1 -1.9870 iter: 38 12:22:48 -4.48 -2.58 -520.365775 3 1 -2.0606 iter: 39 12:23:52 -4.94 -2.57 -520.386678 3 1 -2.4682 iter: 40 12:24:55 -3.75 -2.53 -520.531304 3 1 -4.3399 iter: 41 12:25:59 -3.82 -2.61 -520.763384 3 1 -2.4936 iter: 42 12:27:02 -3.97 -2.33 -520.798448 2 1 -3.7556 iter: 43 12:28:06 -2.72 -2.41 -520.586592 3 1 -8.2320 iter: 44 12:29:09 -3.13 -2.42 -521.070441 3 1 -5.6070 iter: 45 12:30:12 -4.03 -2.37 -520.905166 2 1 -5.4171 iter: 46 12:31:16 -4.59 -2.59 -520.888812 3 1 -5.1904 iter: 47 12:32:19 -4.66 -2.63 -520.866371 3 1 -5.0918 iter: 48 12:33:23 -4.19 -2.67 -520.850298 2 1 -5.1323 iter: 49 12:34:26 -4.42 -2.68 -520.955555 3 1 -5.0451 iter: 50 12:35:30 -4.58 -2.43 -520.797035 2 1 -5.0101 iter: 51 12:36:33 -4.73 -2.85 -520.782344 3 1 -5.0762 iter: 52 12:37:37 -3.84 -2.85 -520.897002 3 1 -4.4921 iter: 53 12:38:40 -3.85 -2.48 -520.714602 3 1 -4.2784 iter: 54 12:39:44 -4.18 -2.83 -520.744363 2 1 -4.6052 iter: 55 12:40:47 -3.00 -2.82 -520.578758 3 1 -6.3205 iter: 56 12:41:51 -3.89 -2.73 -520.687299 3 1 -5.9331 iter: 57 12:42:55 -3.74 -2.82 -520.765694 2 1 -5.6995 iter: 58 12:43:58 -3.56 -2.91 -520.644481 1 1 -5.7576 iter: 59 12:45:02 -3.87 -2.83 -520.586799 2 1 -6.0314 iter: 60 12:46:05 -3.93 -2.76 -520.657502 2 1 -5.7886 iter: 61 12:47:08 -3.48 -2.94 -520.798504 2 1 -5.6813 iter: 62 12:48:12 -3.23 -2.88 -520.605249 2 1 -5.7985 iter: 63 12:49:15 -3.15 -2.89 -520.358109 2 1 -6.1104 iter: 64 12:50:19 -2.93 -2.69 -520.702294 3 1 -5.5686 iter: 65 12:51:22 -3.14 -3.03 -520.890873 2 1 -5.2812 iter: 66 12:52:26 -3.96 -2.64 -520.779758 2 1 -5.6521 iter: 67 12:53:29 -3.41 -2.87 -520.949523 2 1 -4.9228 iter: 68 12:54:33 -4.09 -2.64 -521.078457 3 1 -4.7622 iter: 69 12:55:36 -4.41 -2.41 -520.960773 2 1 -4.6281 iter: 70 12:56:40 -4.31 -2.72 -521.022947 3 1 -4.5643 iter: 71 12:57:43 -4.38 -2.46 -520.893401 3 1 -4.3974 iter: 72 12:58:47 -3.90 -2.63 -520.972484 4 1 -4.1366 iter: 73 12:59:50 -4.39 -2.41 -520.801286 3 1 -4.0047 iter: 74 13:00:54 -4.22 -2.73 -520.841478 3 1 -3.5475 iter: 75 13:01:57 -4.28 -2.71 -520.801467 2 1 -4.0409 iter: 76 13:03:01 -4.33 -2.72 -520.804854 2 1 -4.0561 iter: 77 13:04:04 -4.24 -2.71 -520.864827 3 1 -3.4517 iter: 78 13:05:08 -4.23 -2.76 -520.786694 3 1 -4.1472 iter: 79 13:06:11 -3.97 -2.80 -520.734971 2 1 -4.3305 iter: 80 13:07:15 -3.22 -2.80 -521.026540 3 1 -3.0123 iter: 81 13:08:18 -2.83 -2.64 -520.418393 3 1 -4.5128 iter: 82 13:09:22 -1.87 -2.69 -520.634490 3 1 -1.2120 iter: 83 13:10:25 -2.52 -2.68 -521.397446 3 1 -2.2032 iter: 84 13:11:29 -3.65 -2.36 -521.366559 2 1 -2.0784 iter: 85 13:12:32 -3.84 -2.52 -521.368291 3 1 -2.1431 iter: 86 13:13:36 -3.43 -2.54 -520.783808 4 1 -2.5213 iter: 87 13:14:39 -3.78 -2.53 -520.800948 3 1 -2.8811 iter: 88 13:15:42 -3.71 -2.37 -521.760580 3 1 -2.2379 iter: 89 13:16:46 -3.59 -2.07 -520.793468 3 1 -3.0723 iter: 90 13:17:49 -4.08 -2.49 -520.802165 2 1 -3.1108 iter: 91 13:18:53 -3.40 -2.56 -520.905730 3 1 -3.5433 iter: 92 13:19:56 -4.19 -2.73 -520.971907 3 1 -3.5661 iter: 93 13:21:00 -3.71 -2.52 -521.110789 2 1 -3.7415 iter: 94 13:22:03 -3.79 -2.41 -521.150379 3 1 -3.8651 iter: 95 13:23:07 -3.19 -2.41 -521.245080 3 1 -3.8307 iter: 96 13:24:10 -3.45 -2.40 -522.278591 3 1 -3.2787 iter: 97 13:25:14 -3.55 -2.03 -521.069329 3 1 -3.7318 iter: 98 13:26:17 -3.27 -2.46 -520.976539 4 1 -2.6232 iter: 99 13:27:20 -3.87 -2.64 -520.810519 3 1 -3.6789 iter: 100 13:28:24 -4.46 -2.77 -520.778532 3 1 -3.6468 iter: 101 13:29:27 -4.46 -2.79 -520.746864 2 1 -3.4778 iter: 102 13:30:31 -3.33 -2.88 -520.618774 3 1 -3.7258 iter: 103 13:31:34 -2.89 -2.70 -520.800037 3 1 -2.7161 iter: 104 13:32:38 -2.76 -2.74 -520.521809 2 1 -3.7182 iter: 105 13:33:41 -3.76 -2.66 -520.800491 3 1 -4.1393 iter: 106 13:34:44 -3.30 -2.42 -520.953783 3 1 -3.3349 iter: 107 13:35:48 -3.63 -2.54 -520.692572 3 1 -4.0661 iter: 108 13:36:51 -3.33 -2.68 -520.376641 3 1 -3.9986 iter: 109 13:37:55 -2.76 -2.69 -521.007282 3 1 -3.3959 iter: 110 13:38:58 -3.47 -2.41 -521.117523 3 1 -2.6503 iter: 111 13:40:02 -4.50 -2.44 -520.907473 2 1 -2.8707 iter: 112 13:41:05 -3.98 -2.63 -520.951747 3 1 -3.6287 iter: 113 13:42:09 -4.13 -2.44 -520.810714 2 1 -3.5144 iter: 114 13:43:12 -4.37 -2.99 -520.828224 2 1 -3.3958 iter: 115 13:44:15 -4.53 -3.03 -520.826622 2 1 -3.3951 iter: 116 13:45:19 -5.30 -3.11 -520.827794 2 1 -3.4210 iter: 117 13:46:22 -5.20 -3.07 -520.854792 2 1 -3.3230 iter: 118 13:47:26 -5.13 -2.85 -520.825001 2 1 -3.3982 iter: 119 13:48:29 -4.94 -3.19 -520.826229 2 1 -3.3606 iter: 120 13:49:33 -5.80 -3.26 -520.828880 2 1 -3.3601 iter: 121 13:50:36 -5.33 -3.19 -520.827524 2 1 -3.3813 iter: 122 13:51:39 -5.73 -3.16 -520.823876 2 1 -3.3722 iter: 123 13:52:43 -6.00 -3.36 -520.824806 2 1 -3.3743 Converged after 123 iterations. Dipole moment: (-62.237593, -52.706057, -0.395078) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -3.371032) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004753) 1 O ( 0.000000, 0.000000, -0.029374) 2 O ( 0.000000, 0.000000, 0.016434) 3 O ( 0.000000, 0.000000, 0.016432) 4 O ( 0.000000, 0.000000, 0.008401) 5 O ( 0.000000, 0.000000, -0.006732) 6 O ( 0.000000, 0.000000, 0.001368) 7 O ( 0.000000, 0.000000, 0.001352) 8 O ( 0.000000, 0.000000, 0.012931) 9 O ( 0.000000, 0.000000, -0.009698) 10 O ( 0.000000, 0.000000, 0.002839) 11 O ( 0.000000, 0.000000, 0.002785) 12 O ( 0.000000, 0.000000, -0.039618) 13 O ( 0.000000, 0.000000, 0.014325) 14 O ( 0.000000, 0.000000, 0.004193) 15 O ( 0.000000, 0.000000, -0.031024) 16 O ( 0.000000, 0.000000, 0.021829) 17 O ( 0.000000, 0.000000, 0.021865) 18 O ( 0.000000, 0.000000, 0.012650) 19 O ( 0.000000, 0.000000, 0.000155) 20 O ( 0.000000, 0.000000, 0.001328) 21 O ( 0.000000, 0.000000, 0.001291) 22 O ( 0.000000, 0.000000, -0.073227) 23 O ( 0.000000, 0.000000, 0.007323) 24 O ( 0.000000, 0.000000, 0.004292) 25 O ( 0.000000, 0.000000, 0.004196) 26 O ( 0.000000, 0.000000, -0.147743) 27 O ( 0.000000, 0.000000, 0.019098) 28 O ( 0.000000, 0.000000, 0.019087) 29 O ( 0.000000, 0.000000, 0.014136) 30 O ( 0.000000, 0.000000, -0.029320) 31 O ( 0.000000, 0.000000, 0.023406) 32 O ( 0.000000, 0.000000, 0.023399) 33 O ( 0.000000, 0.000000, 0.008923) 34 O ( 0.000000, 0.000000, -0.004019) 35 O ( 0.000000, 0.000000, 0.001809) 36 O ( 0.000000, 0.000000, 0.001751) 37 O ( 0.000000, 0.000000, -0.039474) 38 O ( 0.000000, 0.000000, 0.005023) 39 O ( 0.000000, 0.000000, 0.003020) 40 O ( 0.000000, 0.000000, 0.002973) 41 O ( 0.000000, 0.000000, 0.181517) 42 O ( 0.000000, 0.000000, -0.047357) 43 O ( 0.000000, 0.000000, -0.047266) 44 O ( 0.000000, 0.000000, -0.154259) 45 O ( 0.000000, 0.000000, -0.156528) 46 O ( 0.000000, 0.000000, -0.155631) 47 Ru ( 0.000000, 0.000000, 0.239462) 48 Ru ( 0.000000, 0.000000, -0.646137) 49 Ru ( 0.000000, 0.000000, 0.094407) 50 Ru ( 0.000000, 0.000000, -0.118821) 51 Ru ( 0.000000, 0.000000, 0.107208) 52 Ru ( 0.000000, 0.000000, -0.239841) 53 Ru ( 0.000000, 0.000000, 0.154420) 54 Ru ( 0.000000, 0.000000, -0.632543) 55 Ru ( 0.000000, 0.000000, 0.236797) 56 Ru ( 0.000000, 0.000000, -0.646322) 57 Ru ( 0.000000, 0.000000, 0.157369) 58 Ru ( 0.000000, 0.000000, -0.044375) 59 Ru ( 0.000000, 0.000000, 0.223985) 60 Ru ( 0.000000, 0.000000, -0.056308) 61 Ru ( 0.000000, 0.000000, 0.798601) 62 Ru ( 0.000000, 0.000000, 0.387326) 63 Ru ( 0.000000, 0.000000, -0.624349) 64 Ru ( 0.000000, 0.000000, 0.075736) 65 Ru ( 0.000000, 0.000000, -0.022869) 66 Ru ( 0.000000, 0.000000, -0.094601) 67 Ru ( 0.000000, 0.000000, 0.214971) 68 Ru ( 0.000000, 0.000000, 0.707821) 69 O ( 0.000000, 0.000000, -0.775543) 70 O ( 0.000000, 0.000000, 0.118142) 71 Ni ( 0.000000, 0.000000, -1.158891) 72 Ni ( 0.000000, 0.000000, -0.873756) 73 O ( 0.000000, 0.000000, 0.014151) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +401.437359 Potential: -557.786170 External: +0.000000 XC: -388.449163 Entropy (-ST): -0.371825 Local: +24.159081 -------------------------- Free energy: -521.010719 Extrapolated: -520.824806 Dipole-layer corrected work functions: 5.623933, 6.822565 eV Spin contamination: 4.593115 electrons Fermi level: -6.22325 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.20055 0.12946 -6.39494 0.32291 0 341 -6.16316 0.07706 -6.37949 0.31930 0 342 -6.14129 0.05419 -6.25301 0.21485 0 343 -6.08678 0.02042 -6.24776 0.20671 1 340 -6.23240 0.18187 -6.33921 0.30348 1 341 -6.15044 0.06302 -6.33015 0.29818 1 342 -6.08113 0.01836 -6.28344 0.25640 1 343 -6.05450 0.01103 -6.19367 0.11875 No gap Forces in eV/Ang: 0 O 0.00028 0.01416 -0.35045 1 O -0.00097 -0.02508 0.38200 2 O -0.48250 -0.00374 -0.67638 3 O 0.48237 -0.00369 -0.67654 4 O -0.00314 -0.02804 0.01992 5 O 0.00573 0.02038 0.42948 6 O -0.00487 0.00515 -0.07788 7 O 0.00629 0.00491 -0.07278 8 O -0.00395 0.02182 -0.07537 9 O -0.00696 -0.00607 -0.07494 10 O -0.00404 -0.01894 -0.05115 11 O -0.00356 -0.01624 -0.05886 12 O -0.00221 0.06354 -0.01097 13 O -0.03533 0.00887 0.05335 14 O 0.00028 0.02100 -0.41155 15 O -0.00031 0.01318 0.32610 16 O -0.45945 -0.00439 -0.67252 17 O 0.45897 -0.00434 -0.67250 18 O 0.00055 0.02212 -0.01511 19 O 0.00592 0.01885 0.54603 20 O -0.01849 0.01106 -0.07274 21 O 0.01962 0.01019 -0.06857 22 O 0.01684 -0.00520 0.02518 23 O -0.00474 -0.01109 0.04536 24 O -0.00455 -0.00605 0.01572 25 O 0.00709 -0.00780 0.02495 26 O 0.01407 -0.02148 0.08468 27 O 0.19871 -0.13824 -0.10855 28 O -0.20848 -0.13153 -0.08861 29 O 0.00059 -0.01048 -0.40066 30 O -0.00067 0.01198 0.37107 31 O -0.46354 0.00891 -0.66734 32 O 0.46334 0.00887 -0.66753 33 O -0.00319 0.00272 -0.00191 34 O 0.00660 0.11116 0.63717 35 O 0.01028 -0.00116 -0.09520 36 O -0.00916 -0.00042 -0.09059 37 O 0.00105 -0.21053 0.08664 38 O -0.00786 0.05395 -0.14844 39 O 0.00582 0.00804 -0.00570 40 O -0.01272 0.00518 -0.00580 41 O 0.00793 0.05244 0.10635 42 O 0.09334 0.13924 -0.07602 43 O -0.11137 0.14071 -0.08102 44 O -0.00021 -0.01295 1.65391 45 O -0.00020 0.00501 1.61183 46 O -0.00053 0.00584 1.67766 47 Ru 0.00014 -0.00367 1.64778 48 Ru 0.00095 0.04707 -2.47323 49 Ru 0.00258 -0.00914 0.25160 50 Ru -0.00304 -0.02593 -0.29254 51 Ru -0.00861 -0.00851 0.07131 52 Ru -0.00460 0.03435 -0.00339 53 Ru 0.00730 0.04446 -0.01767 54 Ru 0.00033 -0.11284 -0.01701 55 Ru 0.00009 0.01026 1.69919 56 Ru 0.00095 -0.10997 -2.43061 57 Ru 0.00049 -0.00090 0.34433 58 Ru -0.00345 0.01785 -0.29551 59 Ru -0.00287 0.00821 0.01905 60 Ru -0.00408 -0.15798 -0.02672 61 Ru 0.01106 -0.00313 0.02732 62 Ru 0.00016 -0.00618 1.66675 63 Ru 0.00098 0.05636 -2.46574 64 Ru 0.00168 0.06182 0.32101 65 Ru -0.00316 -0.03714 -0.25515 66 Ru -0.00382 -0.01244 0.00893 67 Ru -0.00378 0.11015 0.03597 68 Ru 0.01083 0.29605 -0.27416 69 O -0.00846 -0.05887 -0.08212 70 O -0.03201 0.14761 -0.01779 71 Ni 0.01045 0.00569 0.28557 72 Ni -0.00165 -0.01092 0.08771 73 O 0.03267 0.00959 0.04729 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru O O O Ni Ni OO O O O Ru Ru O Ru Ou O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 13.197695 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 12.486337 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 4 O 3.200091 -0.014038 16.399535 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 15.684032 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 8 O 0.007559 0.048763 19.603730 ( 0.0000, 0.0000, 0.0000) 9 O 3.202631 0.036172 18.955098 ( 0.0000, 0.0000, 0.0000) 10 O 1.248781 1.561125 17.641631 ( 0.0000, 0.0000, 0.0000) 11 O 5.152764 1.560376 17.642808 ( 0.0000, 0.0000, 0.0000) 12 O 0.002890 0.027401 22.004198 ( 0.0000, 0.0000, 0.0000) 13 O 4.417127 1.602635 20.918085 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 13.197695 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 12.486337 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 18 O 3.199752 3.121270 16.387875 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 15.684032 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 22 O 0.004563 3.044570 19.601173 ( 0.0000, 0.0000, 0.0000) 23 O 3.203192 3.116781 18.845614 ( 0.0000, 0.0000, 0.0000) 24 O 1.248735 4.677821 17.654771 ( 0.0000, 0.0000, 0.0000) 25 O 5.152855 4.677654 17.655763 ( 0.0000, 0.0000, 0.0000) 26 O 0.002624 3.023287 22.156914 ( 0.0000, 0.0000, 0.0000) 27 O 4.443569 4.596722 20.986694 ( 0.0000, 0.0000, 0.0000) 28 O 1.959296 4.596069 20.986774 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 13.197695 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 12.486337 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 33 O 3.199330 6.247343 16.409656 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 15.684032 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 37 O 0.004148 6.253424 19.617400 ( 0.0000, 0.0000, 0.0000) 38 O 3.200107 6.213750 18.904617 ( 0.0000, 0.0000, 0.0000) 39 O 1.243323 7.793054 17.675362 ( 0.0000, 0.0000, 0.0000) 40 O 5.157955 7.793164 17.675997 ( 0.0000, 0.0000, 0.0000) 41 O 0.010763 6.369318 22.142418 ( 0.0000, 0.0000, 0.0000) 42 O 4.443545 7.829094 20.818765 ( 0.0000, 0.0000, 0.0000) 43 O 1.965625 7.828908 20.822663 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 10.000000 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 10.000000 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 10.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 11.243168 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 14.440864 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.003778 0.016013 17.686612 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201443 1.525483 17.649948 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203378 -0.016436 21.093108 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004218 1.632168 20.995591 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 11.243168 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 14.440864 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003113 3.113526 17.677140 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200871 4.705046 17.643478 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.201312 3.180959 20.701301 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 11.243168 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 14.440864 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003087 6.233191 17.700778 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201130 7.787337 17.696421 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.005202 7.728608 20.984306 ( 0.0000, 0.0000, 0.0000) 69 O 3.207964 6.346971 22.626240 ( 0.0000, 0.0000, 0.0000) 70 O 3.210222 -0.033422 22.785835 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.202305 6.203324 20.900126 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.003963 4.638965 20.929943 ( 0.0000, 0.0000, 1.1000) 73 O 1.986939 1.601080 20.919664 ( 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 32.792355 164 0.2000 Lengths: 6.395400 9.326144 32.792355 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1980 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:55:05 -2.59 +inf -565.344013 4 1 +0.3036 iter: 2 13:56:08 -0.80 -1.34 -829.652973 36 1 -0.4861 iter: 3 13:57:12 -1.61 -0.95 -532.333679 38 1 -0.2207 iter: 4 13:58:15 -2.25 -1.57 -521.713653 4 1 -0.1135 iter: 5 13:59:19 -2.51 -2.08 -521.461972 3 1 -0.4267 iter: 6 14:00:22 -3.30 -2.11 -521.111704 4 1 -0.5931 iter: 7 14:01:26 -3.37 -2.18 -520.348310 3 1 -0.8162 iter: 8 14:02:29 -3.84 -2.60 -520.378489 3 1 -1.2396 iter: 9 14:03:33 -4.15 -2.60 -520.322703 2 1 -1.0928 iter: 10 14:04:36 -4.06 -2.68 -520.364527 2 1 -1.6000 iter: 11 14:05:39 -3.24 -2.71 -520.352818 3 1 +0.2947 iter: 12 14:06:43 -3.77 -2.72 -520.362149 2 1 -1.1851 iter: 13 14:07:46 -3.27 -2.76 -520.413233 3 1 +0.7154 iter: 14 14:08:50 -3.41 -2.74 -520.713393 3 1 +1.3614 iter: 15 14:09:53 -4.38 -2.41 -520.613028 3 1 +1.3693 iter: 16 14:10:57 -4.04 -2.57 -520.472360 3 1 +1.9106 iter: 17 14:12:00 -3.38 -2.69 -520.436677 3 1 +1.7071 iter: 18 14:13:04 -4.26 -2.81 -520.396876 3 1 +1.8469 iter: 19 14:14:07 -4.54 -3.03 -520.449503 2 1 +1.7988 iter: 20 14:15:11 -4.03 -2.90 -520.380220 3 1 +1.8616 iter: 21 14:16:14 -4.19 -2.77 -520.479176 3 1 +2.5139 iter: 22 14:17:18 -4.57 -2.59 -520.424529 2 1 +2.0443 iter: 23 14:18:21 -4.14 -2.69 -520.459061 2 1 +2.0546 iter: 24 14:19:24 -3.81 -2.89 -520.784576 2 1 +1.2688 iter: 25 14:20:28 -4.23 -2.32 -520.567908 3 1 +1.7841 iter: 26 14:21:31 -4.23 -2.82 -520.716890 3 1 +1.9887 iter: 27 14:22:35 -3.87 -2.68 -520.540523 3 1 +1.6322 iter: 28 14:23:38 -4.27 -2.90 -520.659321 3 1 +0.9735 iter: 29 14:24:42 -4.29 -2.57 -520.574410 3 1 +1.7657 iter: 30 14:25:45 -4.21 -2.77 -520.536629 3 1 +1.9914 iter: 31 14:26:49 -4.23 -2.97 -520.631515 2 1 +1.5235 iter: 32 14:27:52 -3.61 -2.93 -520.534655 3 1 +2.7369 iter: 33 14:28:56 -4.39 -2.73 -520.528807 2 1 +2.2078 iter: 34 14:29:59 -4.67 -2.97 -520.592553 2 1 +2.1492 iter: 35 14:31:03 -4.37 -2.71 -520.701267 3 1 +1.6903 iter: 36 14:32:06 -4.38 -2.47 -520.530846 3 1 +1.6681 iter: 37 14:33:09 -4.92 -3.02 -520.539710 3 1 +1.4879 iter: 38 14:34:13 -4.65 -3.01 -520.509477 3 1 +2.0513 iter: 39 14:35:16 -4.09 -3.00 -520.541491 3 1 +2.9215 iter: 40 14:36:20 -4.47 -2.60 -520.480294 3 1 +2.3881 iter: 41 14:37:23 -5.10 -3.16 -520.493528 3 1 +2.3479 iter: 42 14:38:27 -4.60 -2.91 -520.529899 3 1 +1.9570 iter: 43 14:39:30 -4.41 -3.10 -520.460478 3 1 +2.5895 iter: 44 14:40:34 -4.77 -3.11 -520.456232 3 1 +2.7677 iter: 45 14:41:37 -4.98 -3.09 -520.477494 2 1 +2.5455 iter: 46 14:42:41 -4.34 -2.96 -520.509960 3 1 +2.1944 iter: 47 14:43:44 -4.50 -2.91 -520.465778 3 1 +2.5761 iter: 48 14:44:48 -4.63 -3.11 -520.462901 2 1 +2.8018 iter: 49 14:45:51 -4.99 -2.96 -520.527623 3 1 +2.9341 iter: 50 14:46:55 -4.87 -2.63 -520.524146 2 1 +2.7650 iter: 51 14:47:58 -4.40 -2.60 -520.607932 3 1 +2.1046 iter: 52 14:49:01 -4.53 -2.50 -520.466336 3 1 +2.2126 iter: 53 14:50:05 -5.28 -3.05 -520.465163 3 1 +2.0423 iter: 54 14:51:08 -4.54 -3.21 -520.513929 3 1 +1.7945 iter: 55 14:52:12 -3.81 -3.12 -520.439182 3 1 +2.4315 iter: 56 14:53:15 -4.59 -2.95 -520.441771 2 1 +2.4644 iter: 57 14:54:19 -3.78 -2.97 -520.468948 3 1 +2.0798 iter: 58 14:55:22 -3.46 -2.87 -520.593202 3 1 +2.1564 iter: 59 14:56:26 -4.10 -2.49 -520.497080 3 1 +2.6122 iter: 60 14:57:29 -4.46 -2.98 -520.544354 3 1 +2.1067 iter: 61 14:58:33 -3.83 -2.59 -521.449349 3 1 +2.8364 iter: 62 14:59:36 -3.75 -2.06 -520.543454 3 1 +2.0932 iter: 63 15:00:40 -3.93 -2.59 -520.702999 3 1 +1.9017 iter: 64 15:01:43 -3.05 -2.44 -520.487977 3 1 +2.0377 iter: 65 15:02:47 -2.71 -2.54 -521.370829 3 1 +2.5996 iter: 66 15:03:50 -3.45 -2.16 -520.691192 3 1 +2.2104 iter: 67 15:04:53 -3.54 -2.56 -520.848032 3 1 +2.0469 iter: 68 15:05:57 -3.06 -2.63 -521.936594 3 1 +0.3783 iter: 69 15:07:00 -3.77 -2.01 -520.613874 3 1 +1.6295 iter: 70 15:08:04 -3.33 -2.64 -520.961352 3 1 +1.3519 iter: 71 15:09:07 -3.69 -2.30 -520.497812 3 1 +1.2858 iter: 72 15:10:11 -4.19 -2.85 -520.718234 3 1 +0.4992 iter: 73 15:11:14 -3.83 -2.53 -520.511692 3 1 +1.8601 iter: 74 15:12:18 -4.44 -2.70 -520.477402 3 1 +1.8552 iter: 75 15:13:21 -5.21 -2.71 -520.476999 3 1 +1.7145 iter: 76 15:14:25 -4.53 -2.86 -520.454027 3 1 +1.7494 iter: 77 15:15:28 -5.09 -2.77 -520.451676 2 1 +1.5312 iter: 78 15:16:32 -4.41 -2.81 -520.900522 3 1 +2.2281 iter: 79 15:17:35 -4.09 -2.27 -520.475932 3 1 +1.3820 iter: 80 15:18:38 -4.74 -2.72 -520.511546 3 1 +1.5097 iter: 81 15:19:42 -4.56 -2.56 -520.420046 3 1 +1.6699 iter: 82 15:20:45 -4.64 -3.16 -520.467796 3 1 +1.2095 iter: 83 15:21:49 -4.37 -3.06 -520.419521 3 1 +1.8606 iter: 84 15:22:52 -5.23 -2.88 -520.405142 3 1 +1.7778 iter: 85 15:23:56 -5.97 -3.24 -520.404681 2 1 +1.7282 iter: 86 15:24:59 -5.44 -3.29 -520.402156 2 1 +1.7976 iter: 87 15:26:03 -5.71 -3.56 -520.405311 2 1 +1.7167 iter: 88 15:27:06 -6.49 -3.56 -520.405861 2 1 +1.6765 Converged after 88 iterations. Dipole moment: (-62.300847, -53.200251, -0.462042) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.823045) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002058) 1 O ( 0.000000, 0.000000, 0.029803) 2 O ( 0.000000, 0.000000, -0.010826) 3 O ( 0.000000, 0.000000, -0.010846) 4 O ( 0.000000, 0.000000, 0.002754) 5 O ( 0.000000, 0.000000, 0.001874) 6 O ( 0.000000, 0.000000, -0.001638) 7 O ( 0.000000, 0.000000, -0.001604) 8 O ( 0.000000, 0.000000, -0.006669) 9 O ( 0.000000, 0.000000, 0.001393) 10 O ( 0.000000, 0.000000, -0.000134) 11 O ( 0.000000, 0.000000, -0.000126) 12 O ( 0.000000, 0.000000, 0.015747) 13 O ( 0.000000, 0.000000, -0.006678) 14 O ( 0.000000, 0.000000, -0.001170) 15 O ( 0.000000, 0.000000, 0.029499) 16 O ( 0.000000, 0.000000, -0.010445) 17 O ( 0.000000, 0.000000, -0.010460) 18 O ( 0.000000, 0.000000, 0.001027) 19 O ( 0.000000, 0.000000, -0.001206) 20 O ( 0.000000, 0.000000, -0.001772) 21 O ( 0.000000, 0.000000, -0.001722) 22 O ( 0.000000, 0.000000, 0.075300) 23 O ( 0.000000, 0.000000, -0.000342) 24 O ( 0.000000, 0.000000, -0.001588) 25 O ( 0.000000, 0.000000, -0.001571) 26 O ( 0.000000, 0.000000, 0.078134) 27 O ( 0.000000, 0.000000, -0.045668) 28 O ( 0.000000, 0.000000, -0.046389) 29 O ( 0.000000, 0.000000, -0.002730) 30 O ( 0.000000, 0.000000, 0.029078) 31 O ( 0.000000, 0.000000, -0.011719) 32 O ( 0.000000, 0.000000, -0.011747) 33 O ( 0.000000, 0.000000, 0.002615) 34 O ( 0.000000, 0.000000, 0.000492) 35 O ( 0.000000, 0.000000, -0.001789) 36 O ( 0.000000, 0.000000, -0.001737) 37 O ( 0.000000, 0.000000, 0.048473) 38 O ( 0.000000, 0.000000, -0.008896) 39 O ( 0.000000, 0.000000, -0.000723) 40 O ( 0.000000, 0.000000, -0.000764) 41 O ( 0.000000, 0.000000, -0.130916) 42 O ( 0.000000, 0.000000, -0.026035) 43 O ( 0.000000, 0.000000, -0.026037) 44 O ( 0.000000, 0.000000, 0.158065) 45 O ( 0.000000, 0.000000, 0.154927) 46 O ( 0.000000, 0.000000, 0.150750) 47 Ru ( 0.000000, 0.000000, -0.170885) 48 Ru ( 0.000000, 0.000000, 0.656588) 49 Ru ( 0.000000, 0.000000, -0.095888) 50 Ru ( 0.000000, 0.000000, 0.057404) 51 Ru ( 0.000000, 0.000000, -0.044996) 52 Ru ( 0.000000, 0.000000, 0.094519) 53 Ru ( 0.000000, 0.000000, -0.014710) 54 Ru ( 0.000000, 0.000000, 0.230571) 55 Ru ( 0.000000, 0.000000, -0.157621) 56 Ru ( 0.000000, 0.000000, 0.598074) 57 Ru ( 0.000000, 0.000000, -0.097906) 58 Ru ( 0.000000, 0.000000, 0.023653) 59 Ru ( 0.000000, 0.000000, -0.054431) 60 Ru ( 0.000000, 0.000000, 0.009339) 61 Ru ( 0.000000, 0.000000, -0.181350) 62 Ru ( 0.000000, 0.000000, -0.156661) 63 Ru ( 0.000000, 0.000000, 0.603809) 64 Ru ( 0.000000, 0.000000, -0.075882) 65 Ru ( 0.000000, 0.000000, 0.028197) 66 Ru ( 0.000000, 0.000000, 0.056488) 67 Ru ( 0.000000, 0.000000, 0.043565) 68 Ru ( 0.000000, 0.000000, -0.461831) 69 O ( 0.000000, 0.000000, 0.088057) 70 O ( 0.000000, 0.000000, -0.011124) 71 Ni ( 0.000000, 0.000000, -0.672019) 72 Ni ( 0.000000, 0.000000, 0.920927) 73 O ( 0.000000, 0.000000, -0.006627) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +396.597441 Potential: -554.447513 External: +0.000000 XC: -386.488591 Entropy (-ST): -0.421481 Local: +24.143543 -------------------------- Free energy: -520.616601 Extrapolated: -520.405861 Dipole-layer corrected work functions: 5.642253, 7.044049 eV Spin contamination: 2.913576 electrons Fermi level: -6.34315 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.48628 0.31532 -6.41012 0.26413 0 341 -6.37800 0.22251 -6.38356 0.23058 0 342 -6.35024 0.17846 -6.28928 0.08467 0 343 -6.31904 0.12724 -6.23161 0.03234 1 340 -6.44990 0.29809 -6.35382 0.18438 1 341 -6.38161 0.22778 -6.32394 0.13504 1 342 -6.34875 0.17599 -6.26936 0.06202 1 343 -6.33445 0.15220 -6.20402 0.01942 No gap Forces in eV/Ang: 0 O 0.00029 0.01291 -0.32802 1 O -0.00101 -0.02418 0.40660 2 O -0.49926 -0.00325 -0.69890 3 O 0.49904 -0.00326 -0.69913 4 O -0.00338 0.04536 -0.05329 5 O 0.00486 0.01582 0.39318 6 O -0.00162 0.00376 -0.07889 7 O 0.00302 0.00386 -0.07404 8 O -0.00367 0.01064 0.00434 9 O -0.00564 0.00572 0.00429 10 O 0.00850 -0.03540 -0.03413 11 O -0.01172 -0.03401 -0.04285 12 O 0.00013 -0.00631 -0.10854 13 O 0.00848 0.07173 -0.00257 14 O 0.00027 0.00842 -0.38745 15 O -0.00055 0.02184 0.33372 16 O -0.48183 -0.00365 -0.69342 17 O 0.48152 -0.00359 -0.69353 18 O -0.00311 -0.03889 -0.00823 19 O 0.00530 0.03727 0.51999 20 O -0.02117 0.00793 -0.07944 21 O 0.02235 0.00691 -0.07538 22 O 0.01167 -0.12015 -0.09306 23 O -0.01047 0.04491 0.16849 24 O -0.02871 -0.01760 0.00886 25 O 0.03029 -0.02068 0.01851 26 O 0.01129 -0.18989 0.03393 27 O -0.04548 0.02587 0.06129 28 O 0.05481 0.02944 0.07645 29 O 0.00030 0.01109 -0.39073 30 O -0.00053 0.00171 0.36944 31 O -0.48980 0.00820 -0.68908 32 O 0.48940 0.00815 -0.68908 33 O -0.00395 -0.01822 -0.03062 34 O 0.00617 0.09872 0.63141 35 O 0.00892 0.00210 -0.10112 36 O -0.00775 0.00271 -0.09670 37 O -0.00490 0.09950 -0.04901 38 O 0.00386 -0.00300 0.02972 39 O -0.02032 -0.00830 -0.02106 40 O 0.01721 -0.01142 -0.01755 41 O -0.00360 0.23540 0.06873 42 O 0.00468 0.01447 0.00662 43 O -0.01464 0.01140 0.00214 44 O -0.00017 -0.00361 1.57497 45 O -0.00022 -0.01111 1.56129 46 O -0.00038 0.00802 1.59031 47 Ru 0.00007 0.00342 1.71535 48 Ru 0.00100 0.03179 -2.50100 49 Ru 0.00273 -0.00792 0.27044 50 Ru -0.00270 -0.02788 -0.29534 51 Ru -0.00514 0.02362 0.00394 52 Ru -0.00342 -0.08460 0.03141 53 Ru 0.00702 -0.10540 0.16509 54 Ru 0.00051 0.09883 0.14486 55 Ru 0.00016 0.00424 1.75542 56 Ru 0.00106 -0.01479 -2.46677 57 Ru 0.00086 -0.00322 0.33306 58 Ru -0.00315 0.02076 -0.29803 59 Ru -0.00113 -0.05703 0.03794 60 Ru 0.00050 0.03371 -0.06678 61 Ru 0.01235 -0.03555 -0.16211 62 Ru 0.00019 -0.00702 1.73229 63 Ru 0.00124 -0.02244 -2.49360 64 Ru 0.00152 0.06902 0.31869 65 Ru -0.00275 -0.03608 -0.24833 66 Ru -0.00300 0.04000 0.01803 67 Ru -0.00285 0.04381 -0.10297 68 Ru 0.00232 -0.00330 0.18934 69 O -0.00594 0.10263 -0.08222 70 O -0.03077 -0.20974 -0.12374 71 Ni 0.00704 -0.03070 0.31260 72 Ni 0.00019 -0.07308 0.13899 73 O -0.01146 0.07351 -0.01247 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru O O O Ni Ni OO O O O Ru Ru O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 13.197695 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 12.486337 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 4 O 3.199886 -0.013997 16.398249 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 15.684032 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 8 O 0.007306 0.046714 19.600104 ( 0.0000, 0.0000, 0.0000) 9 O 3.202153 0.037106 18.953557 ( 0.0000, 0.0000, 0.0000) 10 O 1.248490 1.559594 17.636945 ( 0.0000, 0.0000, 0.0000) 11 O 5.151871 1.559253 17.637750 ( 0.0000, 0.0000, 0.0000) 12 O 0.002642 0.032331 22.001163 ( 0.0000, 0.0000, 0.0000) 13 O 4.416952 1.603514 20.918599 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 13.197695 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 12.486337 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 18 O 3.200005 3.120936 16.385451 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 15.684032 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 22 O 0.005829 3.029897 19.596079 ( 0.0000, 0.0000, 0.0000) 23 O 3.203175 3.115197 18.847480 ( 0.0000, 0.0000, 0.0000) 24 O 1.247377 4.677128 17.655130 ( 0.0000, 0.0000, 0.0000) 25 O 5.154353 4.676911 17.656947 ( 0.0000, 0.0000, 0.0000) 26 O 0.004035 3.014078 22.163353 ( 0.0000, 0.0000, 0.0000) 27 O 4.447117 4.594472 20.983026 ( 0.0000, 0.0000, 0.0000) 28 O 1.956040 4.594548 20.984246 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 13.197695 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 12.486337 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 33 O 3.199217 6.247203 16.408278 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 15.684032 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 37 O 0.004180 6.250468 19.616664 ( 0.0000, 0.0000, 0.0000) 38 O 3.199454 6.216046 18.890796 ( 0.0000, 0.0000, 0.0000) 39 O 1.242772 7.794059 17.674964 ( 0.0000, 0.0000, 0.0000) 40 O 5.157257 7.793923 17.675035 ( 0.0000, 0.0000, 0.0000) 41 O 0.011143 6.388952 22.146784 ( 0.0000, 0.0000, 0.0000) 42 O 4.443956 7.832674 20.820073 ( 0.0000, 0.0000, 0.0000) 43 O 1.964780 7.832146 20.823708 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 10.000000 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 10.000000 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 10.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 11.243168 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 14.440864 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002990 0.016133 17.683176 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200904 1.525579 17.648759 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203513 -0.015251 21.092128 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004570 1.635718 20.999503 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 11.243168 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 14.440864 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002893 3.109737 17.675458 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200668 4.702270 17.640752 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.201430 3.182246 20.703536 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 11.243168 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 14.440864 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002748 6.234318 17.700078 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200438 7.789219 17.694186 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.005616 7.733956 20.978500 ( 0.0000, 0.0000, 0.0000) 69 O 3.207666 6.352685 22.619497 ( 0.0000, 0.0000, 0.0000) 70 O 3.206703 -0.032422 22.783096 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.202138 6.202192 20.909090 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.003679 4.638226 20.940354 ( 0.0000, 0.0000, 1.1000) 73 O 1.987327 1.602031 20.919771 ( 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 32.792355 164 0.2000 Lengths: 6.395400 9.326144 32.792355 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1980 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 15:29:28 -2.88 +inf -521.223317 2 1 +0.6788 iter: 2 15:30:31 -2.84 -2.14 -534.592416 4 1 +1.2589 iter: 3 15:31:35 -2.66 -1.53 -523.972811 3 1 -0.3960 iter: 4 15:32:38 -3.49 -1.82 -520.651404 3 1 +0.7211 iter: 5 15:33:41 -4.14 -2.48 -520.556791 2 1 +0.9722 iter: 6 15:34:45 -4.35 -2.65 -520.460076 3 1 +0.8668 iter: 7 15:35:48 -4.24 -2.86 -520.592939 2 1 +0.0485 iter: 8 15:36:51 -4.58 -2.52 -520.475853 2 1 +0.8767 iter: 9 15:37:55 -4.18 -2.97 -520.531239 2 1 +1.0559 iter: 10 15:38:58 -3.72 -3.03 -520.524933 3 1 -0.1049 iter: 11 15:40:01 -2.98 -2.83 -520.582119 3 1 +2.1173 iter: 12 15:41:05 -3.97 -2.77 -520.655117 2 1 +1.6018 iter: 13 15:42:08 -4.59 -2.80 -520.676523 2 1 +1.5167 iter: 14 15:43:12 -4.41 -2.79 -520.833036 3 1 +1.2564 iter: 15 15:44:15 -4.28 -2.42 -520.679727 3 1 +1.0783 iter: 16 15:45:18 -4.70 -2.98 -520.739794 2 1 +1.1581 iter: 17 15:46:22 -4.31 -2.63 -520.720446 3 1 +0.7691 iter: 18 15:47:26 -3.85 -2.96 -520.758123 3 1 +1.2577 iter: 19 15:48:29 -4.34 -2.70 -520.779213 3 1 +1.3216 iter: 20 15:49:33 -4.40 -2.55 -520.718347 2 1 +1.0139 iter: 21 15:50:36 -3.66 -2.83 -520.887243 3 1 -0.0246 iter: 22 15:51:39 -3.17 -2.84 -520.635819 3 1 +1.1171 iter: 23 15:52:43 -3.56 -2.69 -520.553729 3 1 +1.9385 iter: 24 15:53:46 -4.16 -2.74 -520.595446 3 1 +1.9698 iter: 25 15:54:49 -4.93 -2.67 -520.529320 2 1 +1.8478 iter: 26 15:55:53 -4.92 -3.05 -520.523027 3 1 +1.5623 iter: 27 15:56:56 -5.81 -3.13 -520.519042 2 1 +1.6212 iter: 28 15:57:59 -5.05 -3.18 -520.539396 3 1 +1.6686 iter: 29 15:59:03 -5.10 -2.83 -520.514921 2 1 +1.5799 iter: 30 16:00:06 -6.09 -3.31 -520.518870 2 1 +1.5467 Converged after 30 iterations. Dipole moment: (-62.392699, -53.592912, -0.425411) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.733787) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.009627) 1 O ( 0.000000, 0.000000, 0.029870) 2 O ( 0.000000, 0.000000, -0.024329) 3 O ( 0.000000, 0.000000, -0.024325) 4 O ( 0.000000, 0.000000, 0.001382) 5 O ( 0.000000, 0.000000, 0.007897) 6 O ( 0.000000, 0.000000, -0.002124) 7 O ( 0.000000, 0.000000, -0.002092) 8 O ( 0.000000, 0.000000, -0.025337) 9 O ( 0.000000, 0.000000, -0.008431) 10 O ( 0.000000, 0.000000, -0.000640) 11 O ( 0.000000, 0.000000, -0.000674) 12 O ( 0.000000, 0.000000, 0.013703) 13 O ( 0.000000, 0.000000, -0.010182) 14 O ( 0.000000, 0.000000, -0.008305) 15 O ( 0.000000, 0.000000, 0.028419) 16 O ( 0.000000, 0.000000, -0.023015) 17 O ( 0.000000, 0.000000, -0.023027) 18 O ( 0.000000, 0.000000, 0.001100) 19 O ( 0.000000, 0.000000, 0.001680) 20 O ( 0.000000, 0.000000, -0.002352) 21 O ( 0.000000, 0.000000, -0.002299) 22 O ( 0.000000, 0.000000, 0.073492) 23 O ( 0.000000, 0.000000, 0.001108) 24 O ( 0.000000, 0.000000, -0.001325) 25 O ( 0.000000, 0.000000, -0.001344) 26 O ( 0.000000, 0.000000, 0.120046) 27 O ( 0.000000, 0.000000, -0.060372) 28 O ( 0.000000, 0.000000, -0.061811) 29 O ( 0.000000, 0.000000, -0.008327) 30 O ( 0.000000, 0.000000, 0.028202) 31 O ( 0.000000, 0.000000, -0.024371) 32 O ( 0.000000, 0.000000, -0.024386) 33 O ( 0.000000, 0.000000, 0.004905) 34 O ( 0.000000, 0.000000, 0.003069) 35 O ( 0.000000, 0.000000, -0.002171) 36 O ( 0.000000, 0.000000, -0.002111) 37 O ( 0.000000, 0.000000, 0.050642) 38 O ( 0.000000, 0.000000, 0.006338) 39 O ( 0.000000, 0.000000, -0.001440) 40 O ( 0.000000, 0.000000, -0.001544) 41 O ( 0.000000, 0.000000, 0.018174) 42 O ( 0.000000, 0.000000, -0.037262) 43 O ( 0.000000, 0.000000, -0.036885) 44 O ( 0.000000, 0.000000, 0.162784) 45 O ( 0.000000, 0.000000, 0.164375) 46 O ( 0.000000, 0.000000, 0.164798) 47 Ru ( 0.000000, 0.000000, -0.338151) 48 Ru ( 0.000000, 0.000000, 0.681771) 49 Ru ( 0.000000, 0.000000, -0.114542) 50 Ru ( 0.000000, 0.000000, 0.070092) 51 Ru ( 0.000000, 0.000000, -0.110020) 52 Ru ( 0.000000, 0.000000, 0.060066) 53 Ru ( 0.000000, 0.000000, -0.002970) 54 Ru ( 0.000000, 0.000000, 0.263909) 55 Ru ( 0.000000, 0.000000, -0.317398) 56 Ru ( 0.000000, 0.000000, 0.669348) 57 Ru ( 0.000000, 0.000000, -0.118206) 58 Ru ( 0.000000, 0.000000, 0.035403) 59 Ru ( 0.000000, 0.000000, -0.013580) 60 Ru ( 0.000000, 0.000000, 0.049453) 61 Ru ( 0.000000, 0.000000, -0.314944) 62 Ru ( 0.000000, 0.000000, -0.307476) 63 Ru ( 0.000000, 0.000000, 0.660973) 64 Ru ( 0.000000, 0.000000, -0.095674) 65 Ru ( 0.000000, 0.000000, 0.051184) 66 Ru ( 0.000000, 0.000000, 0.047717) 67 Ru ( 0.000000, 0.000000, 0.106683) 68 Ru ( 0.000000, 0.000000, -0.140837) 69 O ( 0.000000, 0.000000, 0.001929) 70 O ( 0.000000, 0.000000, 0.030791) 71 Ni ( 0.000000, 0.000000, -0.749541) 72 Ni ( 0.000000, 0.000000, 0.958199) 73 O ( 0.000000, 0.000000, -0.010194) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +401.071016 Potential: -557.720309 External: +0.000000 XC: -387.779801 Entropy (-ST): -0.398461 Local: +24.109454 -------------------------- Free energy: -520.718101 Extrapolated: -520.518870 Dipole-layer corrected work functions: 5.622361, 6.913022 eV Spin contamination: 3.876677 electrons Fermi level: -6.26769 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.37697 0.29965 -6.31323 0.23772 0 341 -6.31285 0.23720 -6.28096 0.18865 0 342 -6.28090 0.18856 -6.25589 0.14708 0 343 -6.24677 0.13230 -6.18490 0.05344 1 340 -6.36737 0.29337 -6.29458 0.21043 1 341 -6.32299 0.25046 -6.23790 0.11844 1 342 -6.24930 0.13635 -6.18064 0.04973 1 343 -6.23796 0.11852 -6.14066 0.02435 No gap Forces in eV/Ang: 0 O -0.00005 0.01706 -0.32227 1 O -0.00125 -0.01925 0.38883 2 O -0.44410 -0.00303 -0.69464 3 O 0.44408 -0.00302 -0.69494 4 O -0.00853 0.02018 -0.06997 5 O 0.00323 0.00961 0.40548 6 O 0.00238 0.00108 -0.09021 7 O -0.00156 0.00139 -0.08542 8 O -0.00643 -0.23085 -0.06892 9 O -0.01791 0.02829 -0.05356 10 O 0.00006 -0.04223 -0.10980 11 O -0.00479 -0.03985 -0.11529 12 O 0.00674 0.08319 -0.24267 13 O -0.02852 0.08880 0.00115 14 O -0.00015 0.00353 -0.38772 15 O -0.00083 0.01329 0.32373 16 O -0.43921 -0.00191 -0.69365 17 O 0.43895 -0.00184 -0.69385 18 O -0.00315 -0.00225 -0.02358 19 O 0.00414 0.04299 0.53944 20 O -0.01820 0.00715 -0.08096 21 O 0.01913 0.00602 -0.07697 22 O 0.02382 -0.60470 -0.19013 23 O -0.01595 0.02910 0.17895 24 O -0.02338 -0.01568 0.02119 25 O 0.03959 -0.01692 0.04893 26 O 0.01300 -0.36643 0.12017 27 O 0.23406 -0.16819 0.00128 28 O -0.19098 -0.14246 0.02354 29 O -0.00007 0.00969 -0.39458 30 O -0.00083 -0.00179 0.38150 31 O -0.44081 0.00513 -0.68832 32 O 0.44067 0.00510 -0.68839 33 O -0.00730 -0.02452 -0.11395 34 O 0.00540 0.09799 0.63378 35 O 0.00945 0.00290 -0.10222 36 O -0.00875 0.00345 -0.09838 37 O -0.00836 0.20876 -0.09737 38 O -0.00174 0.03541 -0.12174 39 O -0.01579 -0.00957 -0.03456 40 O 0.00224 -0.01408 -0.03361 41 O 0.01462 0.43804 0.05310 42 O 0.14226 0.35421 -0.25849 43 O -0.17915 0.33787 -0.26825 44 O -0.00020 -0.00754 1.59091 45 O -0.00021 -0.00499 1.56540 46 O -0.00041 0.00680 1.59043 47 Ru 0.00007 -0.00089 1.63863 48 Ru 0.00093 0.02677 -2.48153 49 Ru 0.00328 -0.01527 0.25742 50 Ru -0.00127 -0.03242 -0.30068 51 Ru 0.00864 0.01120 0.09914 52 Ru 0.00048 -0.09211 0.04844 53 Ru 0.00731 -0.02487 0.07422 54 Ru -0.00001 0.04870 -0.05983 55 Ru 0.00012 0.00954 1.67671 56 Ru 0.00106 -0.01021 -2.45466 57 Ru 0.00262 0.00292 0.31811 58 Ru -0.00211 0.02976 -0.28188 59 Ru 0.00283 -0.00958 0.10750 60 Ru 0.00172 0.13289 0.04131 61 Ru 0.00793 -0.07309 -0.31844 62 Ru 0.00015 -0.00790 1.66228 63 Ru 0.00091 -0.01917 -2.47490 64 Ru 0.00210 0.07992 0.32885 65 Ru -0.00146 -0.04904 -0.24992 66 Ru 0.00165 -0.01795 0.04059 67 Ru 0.00200 -0.02844 -0.03596 68 Ru -0.00613 -0.10716 0.22508 69 O -0.01225 -0.24801 -0.36892 70 O -0.07972 0.18295 -0.11248 71 Ni 0.00152 0.04519 -0.44024 72 Ni 0.00866 -0.12738 0.03897 73 O 0.02137 0.10007 -0.01876 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru O O O Ni Ni OO O O O Ru Ru O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 13.197695 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 12.486337 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 4 O 3.199289 -0.012897 16.396408 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 15.684032 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 8 O 0.006727 0.043027 19.593713 ( 0.0000, 0.0000, 0.0000) 9 O 3.201038 0.037895 18.948600 ( 0.0000, 0.0000, 0.0000) 10 O 1.247623 1.556204 17.627764 ( 0.0000, 0.0000, 0.0000) 11 O 5.150876 1.556467 17.627341 ( 0.0000, 0.0000, 0.0000) 12 O 0.002289 0.042632 21.997987 ( 0.0000, 0.0000, 0.0000) 13 O 4.416317 1.606207 20.920183 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 13.197695 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 12.486337 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 18 O 3.200258 3.118895 16.381729 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 15.684032 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 22 O 0.008650 3.004532 19.586883 ( 0.0000, 0.0000, 0.0000) 23 O 3.202700 3.113675 18.854030 ( 0.0000, 0.0000, 0.0000) 24 O 1.244845 4.675408 17.655915 ( 0.0000, 0.0000, 0.0000) 25 O 5.157248 4.674788 17.659578 ( 0.0000, 0.0000, 0.0000) 26 O 0.006725 2.998714 22.174849 ( 0.0000, 0.0000, 0.0000) 27 O 4.454324 4.591836 20.977548 ( 0.0000, 0.0000, 0.0000) 28 O 1.949925 4.593877 20.981302 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 13.197695 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 12.486337 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 33 O 3.198807 6.246947 16.405397 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 15.684032 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 37 O 0.003884 6.238264 19.617607 ( 0.0000, 0.0000, 0.0000) 38 O 3.198579 6.221419 18.861218 ( 0.0000, 0.0000, 0.0000) 39 O 1.241964 7.795863 17.673251 ( 0.0000, 0.0000, 0.0000) 40 O 5.156280 7.795094 17.672819 ( 0.0000, 0.0000, 0.0000) 41 O 0.011303 6.427480 22.157533 ( 0.0000, 0.0000, 0.0000) 42 O 4.445119 7.838767 20.825007 ( 0.0000, 0.0000, 0.0000) 43 O 1.962454 7.837646 20.828342 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 10.000000 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 10.000000 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 10.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 11.243168 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 14.440864 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001505 0.016291 17.675798 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199762 1.526093 17.645805 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203854 -0.013913 21.090893 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005192 1.642441 21.009880 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 11.243168 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 14.440864 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002575 3.103058 17.673867 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200124 4.695608 17.634019 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.201813 3.184679 20.708153 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 11.243168 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 14.440864 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002144 6.235123 17.699815 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199151 7.793865 17.689297 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.006625 7.747264 20.966637 ( 0.0000, 0.0000, 0.0000) 69 O 3.206548 6.367646 22.609262 ( 0.0000, 0.0000, 0.0000) 70 O 3.200058 -0.035434 22.779251 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.201638 6.195792 20.940446 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.003238 4.636959 20.961559 ( 0.0000, 0.0000, 1.1000) 73 O 1.987912 1.604931 20.920239 ( 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 32.792355 164 0.2000 Lengths: 6.395400 9.326144 32.792355 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1980 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:02:29 -1.73 +inf -654.222500 35 1 +1.5773 iter: 2 16:03:32 -0.08 -1.16 -995.419767 37 1 +0.4264 iter: 3 16:04:36 -1.34 -0.83 -533.690191 36 1 +0.0120 iter: 4 16:05:40 -1.96 -1.56 -521.390033 37 1 +0.3225 iter: 5 16:06:43 -2.47 -2.20 -520.564319 3 1 +0.1160 iter: 6 16:07:47 -2.83 -2.28 -520.510689 3 1 +0.5466 iter: 7 16:08:51 -3.10 -2.26 -520.294310 2 1 +0.1106 iter: 8 16:09:54 -3.72 -2.47 -520.260801 2 1 +0.1675 iter: 9 16:10:58 -3.89 -2.54 -520.185727 2 1 -0.1012 iter: 10 16:12:02 -3.98 -2.61 -520.284038 2 1 -0.0975 iter: 11 16:13:05 -4.29 -2.41 -520.229892 2 1 -0.2938 iter: 12 16:14:09 -4.66 -2.57 -520.246285 2 1 -0.2622 iter: 13 16:15:13 -4.17 -2.51 -520.153031 2 1 -0.1924 iter: 14 16:16:16 -4.22 -2.76 -520.146108 3 1 -0.4639 iter: 15 16:17:20 -4.10 -2.73 -520.183230 2 1 -0.5972 iter: 16 16:18:24 -3.54 -2.77 -520.543935 2 1 -0.2491 iter: 17 16:19:27 -3.78 -2.24 -520.220946 2 1 -0.3574 iter: 18 16:20:31 -4.25 -2.68 -520.235911 2 1 -0.7382 iter: 19 16:21:34 -3.66 -2.60 -520.363656 3 1 -0.3126 iter: 20 16:22:38 -4.14 -2.53 -520.360680 3 1 -0.2331 iter: 21 16:23:42 -3.87 -2.63 -520.416391 2 1 +0.2544 iter: 22 16:24:45 -3.52 -2.51 -520.291130 4 1 +0.6120 iter: 23 16:25:49 -3.89 -2.52 -520.272529 3 1 +0.7113 iter: 24 16:26:52 -3.68 -2.58 -521.003094 3 1 -0.1256 iter: 25 16:27:56 -3.75 -2.16 -520.226111 3 1 +0.5654 iter: 26 16:29:00 -4.53 -2.76 -520.204517 2 1 +0.4494 iter: 27 16:30:03 -4.61 -3.00 -520.265538 3 1 +1.1798 iter: 28 16:31:07 -3.96 -2.78 -520.234508 2 1 -1.1463 iter: 29 16:32:11 -3.55 -3.01 -520.369820 2 1 +2.1233 iter: 30 16:33:14 -3.75 -2.85 -520.600004 3 1 +2.2534 iter: 31 16:34:18 -4.12 -2.40 -520.507073 3 1 +2.1587 iter: 32 16:35:21 -4.52 -2.80 -520.573894 3 1 +2.2798 iter: 33 16:36:25 -3.91 -2.71 -520.544007 3 1 +1.9507 iter: 34 16:37:29 -4.33 -2.77 -520.630230 2 1 +1.5197 iter: 35 16:38:32 -4.43 -2.51 -520.516977 3 1 +1.9557 iter: 36 16:39:36 -3.79 -2.84 -520.397771 2 1 +2.5780 iter: 37 16:40:40 -4.17 -2.89 -520.515824 3 1 +1.9260 iter: 38 16:41:43 -5.03 -2.77 -520.537466 2 1 +1.9322 iter: 39 16:42:47 -4.31 -2.66 -520.608288 2 1 +1.5369 iter: 40 16:43:51 -4.67 -2.64 -520.605916 3 1 +1.4693 iter: 41 16:44:54 -4.36 -2.82 -520.582861 2 1 +1.5157 iter: 42 16:45:58 -3.96 -2.78 -520.529236 3 1 +1.3886 iter: 43 16:47:01 -4.43 -2.88 -520.548572 3 1 +1.0298 iter: 44 16:48:05 -3.81 -2.90 -520.528569 3 1 +1.9288 iter: 45 16:49:09 -4.16 -2.65 -520.620994 3 1 +2.2442 iter: 46 16:50:12 -4.47 -2.50 -520.486242 2 1 +1.6752 iter: 47 16:51:16 -4.31 -2.99 -520.529380 2 1 +1.0255 iter: 48 16:52:20 -3.67 -3.12 -520.412006 2 1 +3.0160 iter: 49 16:53:23 -4.22 -3.03 -520.395986 2 1 +3.6265 iter: 50 16:54:27 -4.81 -2.95 -520.426806 2 1 +3.5274 iter: 51 16:55:30 -4.67 -2.77 -520.472727 2 1 +3.2023 iter: 52 16:56:34 -4.92 -2.63 -520.400473 2 1 +3.1712 iter: 53 16:57:38 -5.21 -3.11 -520.401832 2 1 +2.9618 iter: 54 16:58:41 -5.14 -3.13 -520.383995 2 1 +3.2881 iter: 55 16:59:47 -4.72 -3.22 -520.424659 2 1 +2.7989 iter: 56 17:00:50 -4.44 -3.15 -520.376446 2 1 +3.5086 iter: 57 17:01:54 -5.13 -3.15 -520.386335 2 1 +3.4310 iter: 58 17:02:58 -4.66 -3.08 -520.403454 2 1 +3.2490 iter: 59 17:04:01 -4.85 -3.07 -520.422976 2 1 +3.2150 iter: 60 17:05:05 -4.95 -2.78 -520.395085 2 1 +3.1125 iter: 61 17:06:08 -6.04 -3.24 -520.393130 2 1 +3.0933 Converged after 61 iterations. Dipole moment: (-62.594441, -53.952237, -0.395718) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.330388) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000793) 1 O ( 0.000000, 0.000000, 0.034668) 2 O ( 0.000000, 0.000000, -0.001770) 3 O ( 0.000000, 0.000000, -0.001784) 4 O ( 0.000000, 0.000000, 0.001203) 5 O ( 0.000000, 0.000000, 0.000893) 6 O ( 0.000000, 0.000000, -0.000304) 7 O ( 0.000000, 0.000000, -0.000295) 8 O ( 0.000000, 0.000000, -0.015702) 9 O ( 0.000000, 0.000000, -0.023439) 10 O ( 0.000000, 0.000000, 0.001924) 11 O ( 0.000000, 0.000000, 0.001746) 12 O ( 0.000000, 0.000000, -0.004965) 13 O ( 0.000000, 0.000000, -0.018055) 14 O ( 0.000000, 0.000000, 0.005996) 15 O ( 0.000000, 0.000000, 0.030042) 16 O ( 0.000000, 0.000000, 0.004302) 17 O ( 0.000000, 0.000000, 0.004301) 18 O ( 0.000000, 0.000000, -0.000727) 19 O ( 0.000000, 0.000000, -0.004518) 20 O ( 0.000000, 0.000000, 0.000296) 21 O ( 0.000000, 0.000000, 0.000319) 22 O ( 0.000000, 0.000000, 0.085658) 23 O ( 0.000000, 0.000000, -0.001446) 24 O ( 0.000000, 0.000000, 0.006046) 25 O ( 0.000000, 0.000000, 0.006084) 26 O ( 0.000000, 0.000000, 0.116045) 27 O ( 0.000000, 0.000000, -0.002295) 28 O ( 0.000000, 0.000000, -0.002482) 29 O ( 0.000000, 0.000000, 0.002026) 30 O ( 0.000000, 0.000000, 0.025943) 31 O ( 0.000000, 0.000000, -0.000613) 32 O ( 0.000000, 0.000000, -0.000640) 33 O ( 0.000000, 0.000000, 0.000992) 34 O ( 0.000000, 0.000000, -0.003828) 35 O ( 0.000000, 0.000000, -0.000120) 36 O ( 0.000000, 0.000000, -0.000067) 37 O ( 0.000000, 0.000000, 0.063504) 38 O ( 0.000000, 0.000000, -0.001344) 39 O ( 0.000000, 0.000000, -0.000264) 40 O ( 0.000000, 0.000000, -0.000319) 41 O ( 0.000000, 0.000000, -0.027688) 42 O ( 0.000000, 0.000000, -0.039333) 43 O ( 0.000000, 0.000000, -0.039612) 44 O ( 0.000000, 0.000000, 0.161567) 45 O ( 0.000000, 0.000000, 0.154111) 46 O ( 0.000000, 0.000000, 0.125377) 47 Ru ( 0.000000, 0.000000, -0.095301) 48 Ru ( 0.000000, 0.000000, 0.810954) 49 Ru ( 0.000000, 0.000000, -0.057397) 50 Ru ( 0.000000, 0.000000, 0.007884) 51 Ru ( 0.000000, 0.000000, -0.022518) 52 Ru ( 0.000000, 0.000000, 0.021746) 53 Ru ( 0.000000, 0.000000, 0.164882) 54 Ru ( 0.000000, 0.000000, 0.201610) 55 Ru ( 0.000000, 0.000000, 0.005330) 56 Ru ( 0.000000, 0.000000, 0.407003) 57 Ru ( 0.000000, 0.000000, -0.058287) 58 Ru ( 0.000000, 0.000000, 0.006935) 59 Ru ( 0.000000, 0.000000, 0.103656) 60 Ru ( 0.000000, 0.000000, -0.029875) 61 Ru ( 0.000000, 0.000000, -0.126128) 62 Ru ( 0.000000, 0.000000, 0.083446) 63 Ru ( 0.000000, 0.000000, 0.502336) 64 Ru ( 0.000000, 0.000000, -0.043459) 65 Ru ( 0.000000, 0.000000, 0.001323) 66 Ru ( 0.000000, 0.000000, 0.097794) 67 Ru ( 0.000000, 0.000000, -0.053517) 68 Ru ( 0.000000, 0.000000, -0.353808) 69 O ( 0.000000, 0.000000, -0.096424) 70 O ( 0.000000, 0.000000, 0.115097) 71 Ni ( 0.000000, 0.000000, -0.215857) 72 Ni ( 0.000000, 0.000000, 1.043908) 73 O ( 0.000000, 0.000000, -0.017958) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +404.904437 Potential: -561.046415 External: +0.000000 XC: -388.146175 Entropy (-ST): -0.406428 Local: +24.098237 -------------------------- Free energy: -520.596344 Extrapolated: -520.393130 Dipole-layer corrected work functions: 5.646482, 6.847058 eV Spin contamination: 2.093013 electrons Fermi level: -6.24677 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.37032 0.30736 -6.29316 0.23888 0 341 -6.32054 0.27129 -6.20735 0.10417 0 342 -6.28765 0.23125 -6.16191 0.05161 0 343 -6.23401 0.14552 -6.11784 0.02351 1 340 -6.36660 0.30552 -6.21194 0.11086 1 341 -6.32302 0.27376 -6.20396 0.09937 1 342 -6.29646 0.24328 -6.15270 0.04408 1 343 -6.27357 0.21029 -6.09838 0.01630 No gap Forces in eV/Ang: 0 O 0.00026 0.01744 -0.34567 1 O -0.00095 -0.07286 0.46497 2 O -0.50566 -0.00478 -0.73873 3 O 0.50569 -0.00478 -0.73893 4 O -0.00299 0.05361 -0.11238 5 O 0.00005 0.00165 0.27901 6 O 0.01367 -0.00293 -0.08143 7 O -0.01315 -0.00166 -0.07697 8 O -0.00392 0.05861 0.03035 9 O 0.00245 0.00635 0.05713 10 O 0.08415 -0.07204 -0.00780 11 O -0.04180 -0.06625 0.01443 12 O 0.02682 -0.11183 -0.03535 13 O 0.03698 0.04388 0.04679 14 O 0.00009 -0.00573 -0.40186 15 O -0.00140 0.07476 0.36005 16 O -0.42016 -0.00682 -0.71803 17 O 0.42003 -0.00675 -0.71822 18 O -0.01544 -0.03056 0.07408 19 O 0.00198 0.08430 0.47338 20 O -0.02894 0.00415 -0.08088 21 O 0.03017 0.00283 -0.07789 22 O -0.03082 -0.08924 -0.00321 23 O -0.01472 0.05589 0.04097 24 O -0.03345 -0.02686 -0.01247 25 O 0.01792 -0.02239 -0.00375 26 O -0.02746 0.10150 0.49182 27 O -0.19073 0.22427 0.11891 28 O 0.20457 0.21113 0.09016 29 O -0.00026 0.03368 -0.39070 30 O -0.00056 -0.00122 0.28946 31 O -0.44527 0.01340 -0.71868 32 O 0.44529 0.01331 -0.71887 33 O -0.00186 -0.07420 -0.01363 34 O 0.00359 0.09833 0.59747 35 O 0.00856 0.00990 -0.09865 36 O -0.00781 0.00982 -0.09528 37 O -0.00297 0.62245 -0.07727 38 O 0.00921 -0.15013 0.70966 39 O -0.04702 -0.05531 -0.03712 40 O 0.05258 -0.05578 -0.02236 41 O -0.00878 0.01513 0.16018 42 O -0.01736 0.01138 -0.23909 43 O 0.02304 0.01854 -0.26311 44 O -0.00001 0.01497 1.39811 45 O -0.00016 -0.03995 1.41185 46 O -0.00027 0.01883 1.56117 47 Ru -0.00002 -0.00141 1.70560 48 Ru 0.00050 0.00008 -2.60754 49 Ru 0.00325 0.00774 0.22138 50 Ru -0.00039 -0.02929 -0.33036 51 Ru 0.00808 -0.00633 0.12820 52 Ru -0.00579 -0.09449 0.08582 53 Ru -0.00938 0.11631 -0.08635 54 Ru 0.00077 -0.26771 -0.38249 55 Ru -0.00009 0.00940 1.74137 56 Ru 0.00106 -0.05259 -2.43716 57 Ru 0.00375 -0.00620 0.24128 58 Ru -0.00112 0.02993 -0.33222 59 Ru 0.00622 -0.00820 -0.03286 60 Ru 0.01222 0.22368 -0.01842 61 Ru -0.00693 -0.37768 -0.42772 62 Ru -0.00010 -0.00706 1.71343 63 Ru 0.00067 0.04452 -2.49463 64 Ru 0.00118 0.06290 0.27799 65 Ru -0.00070 -0.05878 -0.27190 66 Ru 0.00326 -0.07523 0.03081 67 Ru -0.00088 -0.04013 -0.13909 68 Ru -0.02762 -0.11962 0.25910 69 O -0.00063 0.07904 0.94009 70 O 0.00215 0.11378 0.16573 71 Ni 0.00263 -0.06368 -1.45809 72 Ni 0.02313 0.04803 0.00546 73 O -0.02614 0.07611 0.03247 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru O O O Ni Ni OO O O O Ru Ru O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 13.197695 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 12.486337 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 4 O 3.199597 -0.013068 16.396937 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 15.684032 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 8 O 0.007034 0.045264 19.597901 ( 0.0000, 0.0000, 0.0000) 9 O 3.201665 0.037172 18.951256 ( 0.0000, 0.0000, 0.0000) 10 O 1.248486 1.557813 17.633347 ( 0.0000, 0.0000, 0.0000) 11 O 5.151487 1.557656 17.633649 ( 0.0000, 0.0000, 0.0000) 12 O 0.002681 0.035667 21.999227 ( 0.0000, 0.0000, 0.0000) 13 O 4.416524 1.605362 20.919656 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 13.197695 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 12.486337 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 18 O 3.199931 3.119810 16.384521 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 15.684032 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 22 O 0.006855 3.020247 19.592630 ( 0.0000, 0.0000, 0.0000) 23 O 3.202720 3.115672 18.852366 ( 0.0000, 0.0000, 0.0000) 24 O 1.246384 4.676275 17.655481 ( 0.0000, 0.0000, 0.0000) 25 O 5.155509 4.675851 17.658134 ( 0.0000, 0.0000, 0.0000) 26 O 0.004893 3.008140 22.168862 ( 0.0000, 0.0000, 0.0000) 27 O 4.450419 4.593387 20.981852 ( 0.0000, 0.0000, 0.0000) 28 O 1.953329 4.594175 20.984026 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 13.197695 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 12.486337 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 33 O 3.198977 6.246665 16.406672 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 15.684032 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 37 O 0.003952 6.247345 19.617408 ( 0.0000, 0.0000, 0.0000) 38 O 3.199278 6.217618 18.883663 ( 0.0000, 0.0000, 0.0000) 39 O 1.242213 7.794229 17.673823 ( 0.0000, 0.0000, 0.0000) 40 O 5.157340 7.793829 17.673975 ( 0.0000, 0.0000, 0.0000) 41 O 0.011084 6.403526 22.151934 ( 0.0000, 0.0000, 0.0000) 42 O 4.445472 7.836711 20.819740 ( 0.0000, 0.0000, 0.0000) 43 O 1.962597 7.835970 20.823149 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 10.000000 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 10.000000 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 10.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 11.243168 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 14.440864 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002573 0.016204 17.682113 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200493 1.524764 17.648528 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203704 -0.015369 21.092319 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004741 1.637298 21.002441 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 11.243168 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 14.440864 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002850 3.107656 17.676239 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200520 4.700544 17.638000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.201724 3.181518 20.701378 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 11.243168 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 14.440864 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002568 6.234088 17.700826 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200058 7.791644 17.691428 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.005893 7.739231 20.976355 ( 0.0000, 0.0000, 0.0000) 69 O 3.207130 6.357667 22.618529 ( 0.0000, 0.0000, 0.0000) 70 O 3.204198 -0.034154 22.782022 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.202110 6.199114 20.917852 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.003696 4.637197 20.948157 ( 0.0000, 0.0000, 1.1000) 73 O 1.987618 1.604173 20.920195 ( 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 32.792355 164 0.2000 Lengths: 6.395400 9.326144 32.792355 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1980 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:08:30 -2.38 +inf -530.061552 3 1 +2.9494 iter: 2 17:09:33 -1.91 -1.59 -648.330951 37 1 +0.9229 iter: 3 17:10:37 -2.00 -1.15 -523.191865 35 1 +0.6998 iter: 4 17:11:40 -2.71 -1.91 -520.658432 4 1 +0.6790 iter: 5 17:12:43 -3.08 -2.37 -520.699368 2 1 +1.0792 iter: 6 17:13:46 -3.90 -2.36 -520.540309 3 1 +0.4937 iter: 7 17:14:49 -4.49 -2.61 -520.493309 3 1 +0.6986 iter: 8 17:15:53 -3.93 -2.69 -520.608652 3 1 +0.1602 iter: 9 17:16:56 -4.33 -2.85 -520.859723 3 1 +0.9912 iter: 10 17:17:59 -4.08 -2.36 -520.656181 3 1 +1.0777 iter: 11 17:19:02 -4.39 -2.93 -520.676854 3 1 +0.1472 iter: 12 17:20:06 -3.53 -2.67 -520.717971 2 1 -2.6258 iter: 13 17:21:09 -3.33 -2.73 -520.777993 2 1 +1.1301 iter: 14 17:22:12 -3.26 -2.65 -520.709281 3 1 +2.7494 iter: 15 17:23:15 -3.57 -2.69 -521.015998 2 1 +0.5380 iter: 16 17:24:18 -4.11 -2.44 -520.976294 2 1 +0.9751 iter: 17 17:25:22 -3.55 -2.68 -521.060537 3 1 +1.2912 iter: 18 17:26:25 -3.72 -2.70 -521.561065 3 1 +2.6173 iter: 19 17:27:28 -4.24 -2.14 -520.982101 2 1 +2.0357 iter: 20 17:28:31 -4.18 -2.51 -520.823671 3 1 +1.8403 iter: 21 17:29:35 -3.94 -2.66 -520.762712 3 1 +1.8429 iter: 22 17:30:38 -4.50 -2.73 -520.793774 3 1 +1.3153 iter: 23 17:31:41 -4.47 -2.61 -520.755066 2 1 +1.2805 iter: 24 17:32:44 -4.80 -2.92 -520.776505 3 1 +1.6608 iter: 25 17:33:47 -4.05 -2.86 -520.710304 3 1 +0.9131 iter: 26 17:34:51 -3.46 -2.91 -520.516683 2 1 -0.0141 iter: 27 17:35:54 -2.99 -2.65 -520.796050 3 1 +1.7576 iter: 28 17:36:57 -2.92 -2.93 -521.259596 3 1 +3.4674 iter: 29 17:38:00 -2.55 -2.52 -520.511648 3 1 +0.8760 iter: 30 17:39:03 -1.99 -2.49 -521.289267 3 1 +4.0290 iter: 31 17:40:07 -2.80 -2.42 -521.143597 3 1 +2.1854 iter: 32 17:41:10 -3.35 -2.36 -521.457688 3 1 +3.2380 iter: 33 17:42:13 -3.71 -2.52 -521.363388 3 1 +3.1879 iter: 34 17:43:16 -3.65 -2.31 -520.914574 3 1 +2.8325 iter: 35 17:44:20 -3.29 -2.28 -521.187377 3 1 +2.5501 iter: 36 17:45:23 -2.88 -2.27 -521.176613 4 1 +1.7625 iter: 37 17:46:26 -3.64 -2.17 -520.530073 3 1 +1.9138 iter: 38 17:47:29 -4.11 -2.65 -520.515845 3 1 +1.5012 iter: 39 17:48:33 -4.28 -2.72 -520.451657 3 1 +1.8584 iter: 40 17:49:36 -3.87 -2.77 -520.833632 3 1 +3.1524 iter: 41 17:50:39 -3.92 -2.28 -520.416057 3 1 +1.6915 iter: 42 17:51:42 -4.70 -2.99 -520.426232 3 1 +1.6895 iter: 43 17:52:45 -4.22 -2.96 -520.453529 3 1 +1.5783 iter: 44 17:53:49 -4.72 -2.86 -520.460307 3 1 +1.4337 iter: 45 17:54:52 -5.05 -2.87 -520.465774 3 1 +1.4746 iter: 46 17:55:55 -4.82 -2.83 -520.452291 3 1 +1.2542 iter: 47 17:56:58 -4.85 -2.93 -520.469007 3 1 +1.4116 iter: 48 17:58:02 -5.16 -2.84 -520.469233 3 1 +1.2501 iter: 49 17:59:05 -4.94 -2.87 -520.431659 3 1 +1.5014 iter: 50 18:00:08 -4.99 -3.23 -520.441465 3 1 +1.2683 iter: 51 18:01:11 -5.21 -3.11 -520.438806 2 1 +1.5841 iter: 52 18:02:15 -4.68 -3.18 -520.464656 2 1 +1.4471 iter: 53 18:03:18 -4.60 -3.13 -520.561531 2 1 +1.8220 iter: 54 18:04:21 -4.59 -2.62 -520.504870 3 1 +1.8700 iter: 55 18:05:24 -4.24 -3.08 -520.508069 3 1 +1.8821 iter: 56 18:06:27 -3.56 -2.71 -520.666418 2 1 +1.6628 iter: 57 18:07:31 -3.88 -2.84 -520.663352 3 1 +1.5344 iter: 58 18:08:34 -3.92 -2.81 -521.441760 3 1 +2.5387 iter: 59 18:09:37 -3.55 -2.09 -520.983721 2 1 +1.0420 iter: 60 18:10:40 -4.23 -2.31 -520.613797 3 1 +1.6107 iter: 61 18:11:44 -4.57 -2.72 -520.563553 3 1 +1.7420 iter: 62 18:12:47 -4.63 -2.97 -520.629469 2 1 +1.9905 iter: 63 18:13:50 -4.56 -2.62 -520.575674 2 1 +1.7743 iter: 64 18:14:53 -3.62 -2.99 -520.607519 3 1 +1.5136 iter: 65 18:15:57 -4.26 -2.79 -520.658015 2 1 +1.6120 iter: 66 18:17:00 -4.22 -2.73 -520.663202 2 1 +1.8053 iter: 67 18:18:03 -4.47 -2.82 -520.652833 3 1 +1.9915 iter: 68 18:19:06 -4.13 -2.97 -520.743945 3 1 +2.2098 iter: 69 18:20:09 -4.21 -2.60 -520.645603 2 1 +1.9276 iter: 70 18:21:13 -4.31 -3.00 -520.932657 3 1 +2.2297 iter: 71 18:22:16 -4.30 -2.37 -520.662842 3 1 +1.9062 iter: 72 18:23:19 -5.20 -2.82 -520.646634 2 1 +1.9879 iter: 73 18:24:22 -4.84 -3.02 -520.622710 3 1 +2.0125 iter: 74 18:25:25 -4.57 -3.20 -520.616114 2 1 +2.1301 iter: 75 18:26:29 -5.56 -3.37 -520.617319 2 1 +2.0845 iter: 76 18:27:32 -5.36 -3.27 -520.617501 1 1 +2.1284 iter: 77 18:28:35 -5.75 -3.30 -520.616503 2 1 +2.1182 iter: 78 18:29:38 -5.42 -3.50 -520.619985 2 1 +2.1791 iter: 79 18:30:42 -5.05 -3.40 -520.612310 2 1 +2.0422 iter: 80 18:31:45 -4.40 -3.40 -520.599999 2 1 +1.8942 iter: 81 18:32:48 -3.68 -3.30 -520.696495 3 1 +2.7056 iter: 82 18:33:51 -3.16 -2.97 -520.565159 3 1 +1.7299 iter: 83 18:34:55 -3.01 -3.21 -520.596538 3 1 +0.4466 iter: 84 18:35:58 -3.18 -2.83 -520.551834 3 1 +1.4997 iter: 85 18:37:01 -4.07 -3.10 -520.575702 2 1 +1.4555 iter: 86 18:38:04 -4.30 -2.97 -520.672921 3 1 +1.4160 iter: 87 18:39:08 -4.80 -2.65 -520.606391 2 1 +1.3541 iter: 88 18:40:11 -4.39 -2.89 -520.627812 3 1 +1.2890 iter: 89 18:41:14 -3.92 -2.80 -520.779551 2 1 +1.2092 iter: 90 18:42:17 -4.19 -2.50 -521.144277 4 1 +1.5286 iter: 91 18:43:20 -3.53 -2.25 -520.968901 3 1 +0.9462 iter: 92 18:44:24 -3.49 -2.31 -520.637375 3 1 +0.6261 iter: 93 18:45:27 -3.55 -2.52 -521.528989 3 1 -0.2489 iter: 94 18:46:30 -3.59 -2.11 -520.634223 3 1 +0.6088 iter: 95 18:47:33 -4.45 -2.59 -520.562178 3 1 +0.5454 iter: 96 18:48:37 -4.18 -2.66 -520.514543 2 1 +0.3832 iter: 97 18:49:40 -4.06 -2.63 -520.513546 2 1 +0.1036 iter: 98 18:50:43 -3.83 -2.85 -520.514604 2 1 +0.3140 iter: 99 18:51:47 -4.02 -2.85 -520.573887 3 1 +0.1394 iter: 100 18:52:50 -2.97 -2.84 -520.611072 3 1 +1.4597 iter: 101 18:53:53 -3.56 -2.72 -520.520906 3 1 +1.0076 iter: 102 18:54:57 -3.85 -2.65 -520.574891 3 1 +1.5175 iter: 103 18:56:00 -3.67 -2.91 -520.502501 3 1 +0.8146 iter: 104 18:57:03 -4.70 -2.82 -520.491747 3 1 +0.9437 iter: 105 18:58:06 -4.73 -2.90 -520.556728 3 1 +1.0382 iter: 106 18:59:09 -5.07 -2.58 -520.478555 3 1 +1.1225 iter: 107 19:00:13 -4.52 -2.98 -520.518387 3 1 +1.6047 iter: 108 19:01:16 -4.11 -2.98 -520.469678 3 1 +0.7587 iter: 109 19:02:19 -4.61 -2.92 -520.548182 3 1 +0.8920 iter: 110 19:03:22 -4.81 -2.67 -520.474055 3 1 +0.7657 iter: 111 19:04:26 -5.07 -3.00 -520.476469 3 1 +0.7534 iter: 112 19:05:29 -4.66 -3.04 -520.511553 3 1 +0.7038 iter: 113 19:06:32 -4.81 -2.90 -520.482046 3 1 +0.8921 iter: 114 19:07:36 -4.83 -3.07 -520.545702 3 1 +0.8654 iter: 115 19:08:39 -4.81 -2.70 -520.480619 3 1 +0.8946 iter: 116 19:09:42 -5.24 -3.11 -520.471637 2 1 +0.8270 iter: 117 19:10:45 -4.87 -3.15 -520.494995 3 1 +0.9097 iter: 118 19:11:48 -4.52 -3.01 -520.476338 3 1 +0.5746 iter: 119 19:12:52 -4.48 -3.00 -520.512469 3 1 +0.5904 iter: 120 19:13:55 -4.01 -2.99 -520.562154 3 1 +0.5649 iter: 121 19:14:58 -4.47 -2.69 -520.535905 3 1 +0.1600 iter: 122 19:16:01 -4.01 -3.03 -520.476843 3 1 +0.5281 iter: 123 19:17:05 -4.09 -2.78 -520.529450 3 1 +0.8670 iter: 124 19:18:08 -4.85 -2.71 -520.471466 2 1 +0.7469 iter: 125 19:19:11 -5.20 -3.05 -520.465372 3 1 +0.7434 iter: 126 19:20:14 -5.07 -2.95 -520.492735 3 1 +0.4782 iter: 127 19:21:18 -4.92 -2.90 -520.489347 2 1 +0.8727 iter: 128 19:22:21 -4.50 -2.83 -520.607907 3 1 +0.7683 iter: 129 19:23:24 -4.08 -2.63 -520.513827 3 1 +1.0960 iter: 130 19:24:27 -4.66 -2.83 -520.500121 2 1 +1.3960 iter: 131 19:25:31 -4.62 -2.97 -520.564801 3 1 +0.9900 iter: 132 19:26:34 -4.03 -2.56 -520.599192 3 1 +1.4007 iter: 133 19:27:37 -4.15 -2.66 -520.609971 3 1 +1.3842 iter: 134 19:28:40 -3.98 -2.58 -520.574927 2 1 +1.5301 iter: 135 19:29:44 -3.78 -2.73 -520.543313 3 1 +1.3820 iter: 136 19:30:47 -4.49 -3.16 -520.601506 3 1 +1.4773 iter: 137 19:31:50 -4.50 -2.75 -520.552123 3 1 +1.4159 iter: 138 19:32:53 -4.60 -2.93 -520.536208 3 1 +1.4290 iter: 139 19:33:57 -4.07 -3.02 -520.561507 2 1 +1.5658 iter: 140 19:35:00 -3.89 -2.94 -520.559692 2 1 +1.7795 iter: 141 19:36:03 -3.58 -2.91 -520.584396 2 1 +1.4585 iter: 142 19:37:06 -4.30 -3.02 -520.617669 2 1 +1.4098 iter: 143 19:38:10 -4.56 -2.93 -520.618503 3 1 +1.5202 iter: 144 19:39:13 -4.87 -2.69 -520.605206 2 1 +1.5064 iter: 145 19:40:16 -4.01 -2.78 -520.888451 3 1 +1.2416 iter: 146 19:41:19 -3.27 -2.61 -520.601883 3 1 +1.4924 iter: 147 19:42:23 -4.16 -2.65 -520.584071 3 1 +1.6529 iter: 148 19:43:26 -4.33 -2.67 -520.563057 2 1 +1.7252 iter: 149 19:44:29 -4.18 -3.02 -520.617106 3 1 +1.7752 iter: 150 19:45:32 -4.75 -2.74 -520.597555 2 1 +1.8976 iter: 151 19:46:36 -4.64 -3.05 -520.663605 2 1 +2.0014 iter: 152 19:47:39 -4.21 -2.73 -520.668064 2 1 +2.1731 iter: 153 19:48:42 -4.09 -2.77 -520.669229 3 1 +2.4004 iter: 154 19:49:45 -3.96 -2.85 -520.740021 3 1 +1.8541 iter: 155 19:50:48 -4.19 -2.52 -520.646759 2 1 +2.1645 iter: 156 19:51:52 -5.02 -2.97 -520.642765 2 1 +2.2135 iter: 157 19:52:55 -5.22 -3.13 -520.641660 2 1 +2.1153 iter: 158 19:53:58 -5.02 -3.03 -520.668734 2 1 +2.0722 iter: 159 19:55:01 -4.96 -2.78 -520.638311 3 1 +2.0680 iter: 160 19:56:05 -5.20 -2.98 -520.647902 2 1 +2.0898 iter: 161 19:57:08 -5.58 -2.90 -520.642530 2 1 +2.1065 iter: 162 19:58:11 -5.30 -2.93 -520.629922 2 1 +2.1195 iter: 163 19:59:14 -4.54 -3.09 -520.637360 2 1 +2.1178 iter: 164 20:00:18 -4.12 -2.93 -520.626023 2 1 +2.2352 iter: 165 20:01:21 -4.40 -3.17 -520.641630 3 1 +2.2032 iter: 166 20:02:24 -3.91 -3.16 -520.610723 2 1 +2.3704 iter: 167 20:03:27 -4.62 -3.07 -520.631962 3 1 +2.3506 iter: 168 20:04:30 -4.75 -2.83 -520.624383 2 1 +2.6042 iter: 169 20:05:34 -4.33 -2.87 -520.629295 3 1 +2.5094 iter: 170 20:06:37 -4.63 -3.07 -520.616598 3 1 +2.6413 iter: 171 20:07:40 -5.37 -3.12 -520.630590 3 1 +2.6432 iter: 172 20:08:44 -5.04 -2.93 -520.627050 3 1 +2.6814 iter: 173 20:09:47 -5.14 -3.13 -520.616272 3 1 +2.5897 iter: 174 20:10:50 -5.43 -3.24 -520.629375 2 1 +2.5920 iter: 175 20:11:53 -5.61 -2.99 -520.619571 2 1 +2.6131 iter: 176 20:12:57 -6.31 -3.34 -520.618197 2 1 +2.5865 Converged after 176 iterations. Dipole moment: (-62.457221, -53.605318, -0.399332) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.578776) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002018) 1 O ( 0.000000, 0.000000, 0.028665) 2 O ( 0.000000, 0.000000, -0.006613) 3 O ( 0.000000, 0.000000, -0.006624) 4 O ( 0.000000, 0.000000, -0.004388) 5 O ( 0.000000, 0.000000, 0.001553) 6 O ( 0.000000, 0.000000, -0.002439) 7 O ( 0.000000, 0.000000, -0.002418) 8 O ( 0.000000, 0.000000, -0.011874) 9 O ( 0.000000, 0.000000, 0.003755) 10 O ( 0.000000, 0.000000, -0.001372) 11 O ( 0.000000, 0.000000, -0.001481) 12 O ( 0.000000, 0.000000, 0.025508) 13 O ( 0.000000, 0.000000, -0.013218) 14 O ( 0.000000, 0.000000, -0.000296) 15 O ( 0.000000, 0.000000, 0.028485) 16 O ( 0.000000, 0.000000, -0.008408) 17 O ( 0.000000, 0.000000, -0.008411) 18 O ( 0.000000, 0.000000, -0.005227) 19 O ( 0.000000, 0.000000, -0.002170) 20 O ( 0.000000, 0.000000, -0.001991) 21 O ( 0.000000, 0.000000, -0.001943) 22 O ( 0.000000, 0.000000, 0.079051) 23 O ( 0.000000, 0.000000, -0.000740) 24 O ( 0.000000, 0.000000, -0.004503) 25 O ( 0.000000, 0.000000, -0.004575) 26 O ( 0.000000, 0.000000, 0.156629) 27 O ( 0.000000, 0.000000, -0.090350) 28 O ( 0.000000, 0.000000, -0.091025) 29 O ( 0.000000, 0.000000, -0.003538) 30 O ( 0.000000, 0.000000, 0.028629) 31 O ( 0.000000, 0.000000, -0.008989) 32 O ( 0.000000, 0.000000, -0.009026) 33 O ( 0.000000, 0.000000, -0.002379) 34 O ( 0.000000, 0.000000, 0.002230) 35 O ( 0.000000, 0.000000, -0.002602) 36 O ( 0.000000, 0.000000, -0.002547) 37 O ( 0.000000, 0.000000, 0.045327) 38 O ( 0.000000, 0.000000, -0.004477) 39 O ( 0.000000, 0.000000, -0.001456) 40 O ( 0.000000, 0.000000, -0.001537) 41 O ( 0.000000, 0.000000, -0.131842) 42 O ( 0.000000, 0.000000, -0.020770) 43 O ( 0.000000, 0.000000, -0.021197) 44 O ( 0.000000, 0.000000, 0.156674) 45 O ( 0.000000, 0.000000, 0.154254) 46 O ( 0.000000, 0.000000, 0.148902) 47 Ru ( 0.000000, 0.000000, -0.117738) 48 Ru ( 0.000000, 0.000000, 0.649066) 49 Ru ( 0.000000, 0.000000, -0.117103) 50 Ru ( 0.000000, 0.000000, 0.077405) 51 Ru ( 0.000000, 0.000000, -0.065805) 52 Ru ( 0.000000, 0.000000, 0.169241) 53 Ru ( 0.000000, 0.000000, -0.073869) 54 Ru ( 0.000000, 0.000000, 0.496337) 55 Ru ( 0.000000, 0.000000, -0.125487) 56 Ru ( 0.000000, 0.000000, 0.584253) 57 Ru ( 0.000000, 0.000000, -0.122131) 58 Ru ( 0.000000, 0.000000, 0.032149) 59 Ru ( 0.000000, 0.000000, -0.151530) 60 Ru ( 0.000000, 0.000000, 0.041819) 61 Ru ( 0.000000, 0.000000, -0.597406) 62 Ru ( 0.000000, 0.000000, -0.154032) 63 Ru ( 0.000000, 0.000000, 0.605652) 64 Ru ( 0.000000, 0.000000, -0.075209) 65 Ru ( 0.000000, 0.000000, 0.012408) 66 Ru ( 0.000000, 0.000000, 0.051249) 67 Ru ( 0.000000, 0.000000, -0.017406) 68 Ru ( 0.000000, 0.000000, -0.538298) 69 O ( 0.000000, 0.000000, 0.623678) 70 O ( 0.000000, 0.000000, -0.043626) 71 Ni ( 0.000000, 0.000000, -0.339332) 72 Ni ( 0.000000, 0.000000, 0.961551) 73 O ( 0.000000, 0.000000, -0.013117) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +405.490533 Potential: -561.610467 External: +0.000000 XC: -388.434582 Entropy (-ST): -0.378252 Local: +24.125444 -------------------------- Free energy: -520.807323 Extrapolated: -520.618197 Dipole-layer corrected work functions: 5.639703, 6.851243 eV Spin contamination: 3.517712 electrons Fermi level: -6.24547 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.40566 0.32033 -6.29055 0.23709 0 341 -6.29685 0.24548 -6.18823 0.08047 0 342 -6.29270 0.24001 -6.12962 0.02990 0 343 -6.23756 0.15350 -6.12500 0.02748 1 340 -6.36353 0.30460 -6.24563 0.16694 1 341 -6.33414 0.28495 -6.21744 0.12113 1 342 -6.26565 0.19984 -6.11567 0.02313 1 343 -6.24944 0.17327 -6.10410 0.01862 No gap Forces in eV/Ang: 0 O 0.00022 0.01374 -0.34388 1 O -0.00099 -0.03130 0.39144 2 O -0.49345 -0.00534 -0.71027 3 O 0.49338 -0.00537 -0.71048 4 O -0.00102 0.03527 -0.02673 5 O 0.00232 0.00732 0.36811 6 O -0.00143 0.00296 -0.09579 7 O 0.00226 0.00365 -0.09135 8 O -0.00247 -0.04457 0.02928 9 O 0.00034 0.01289 0.04278 10 O 0.04744 -0.03370 0.00092 11 O -0.01906 -0.03320 0.01123 12 O 0.01806 -0.01181 0.02359 13 O -0.04007 -0.00262 -0.00598 14 O 0.00028 0.01183 -0.39973 15 O -0.00096 0.02837 0.31608 16 O -0.46999 -0.00440 -0.70239 17 O 0.46984 -0.00435 -0.70257 18 O -0.00777 -0.01345 0.07491 19 O 0.00357 0.06410 0.51500 20 O -0.02471 0.00762 -0.09297 21 O 0.02588 0.00638 -0.08966 22 O -0.00767 -0.05708 0.10344 23 O -0.00853 0.01468 -0.07050 24 O -0.01150 -0.02176 0.01246 25 O 0.00819 -0.02131 0.02153 26 O -0.02050 0.05247 0.19921 27 O -0.07201 0.10015 -0.04855 28 O 0.10181 0.09357 -0.05402 29 O 0.00016 0.01205 -0.40085 30 O -0.00037 0.00297 0.34541 31 O -0.48838 0.01019 -0.70108 32 O 0.48811 0.01017 -0.70114 33 O -0.00151 -0.03932 -0.01125 34 O 0.00448 0.09087 0.63470 35 O 0.00317 0.00322 -0.11316 36 O -0.00221 0.00343 -0.10947 37 O -0.00812 0.22034 0.06957 38 O 0.00374 -0.07343 0.51657 39 O -0.00982 -0.02526 -0.01904 40 O 0.01330 -0.02529 -0.00945 41 O -0.02037 -0.00050 -0.02592 42 O -0.07607 -0.05308 -0.16075 43 O 0.07404 -0.04756 -0.18347 44 O -0.00011 -0.01044 1.62606 45 O -0.00006 -0.00457 1.60411 46 O -0.00030 0.00738 1.64963 47 Ru -0.00000 -0.00058 1.66754 48 Ru 0.00074 0.03234 -2.51630 49 Ru 0.00278 -0.00398 0.22943 50 Ru -0.00139 -0.03446 -0.31457 51 Ru 0.00082 -0.03296 0.00869 52 Ru -0.00462 -0.03200 -0.00152 53 Ru -0.00824 0.14224 -0.03122 54 Ru 0.00439 -0.09957 -0.25772 55 Ru -0.00002 0.00735 1.70539 56 Ru 0.00091 -0.02198 -2.46882 57 Ru 0.00210 -0.00272 0.28629 58 Ru -0.00224 0.02678 -0.30085 59 Ru 0.00287 -0.02438 -0.06608 60 Ru 0.00504 0.13753 0.01089 61 Ru -0.00167 -0.10108 -0.20038 62 Ru 0.00002 -0.00432 1.68318 63 Ru 0.00092 -0.01420 -2.50337 64 Ru 0.00105 0.06660 0.30734 65 Ru -0.00174 -0.04067 -0.26153 66 Ru 0.00055 -0.02986 -0.02052 67 Ru -0.00401 -0.07192 -0.05644 68 Ru -0.01435 0.06364 -0.06943 69 O 0.01493 -0.20108 0.48547 70 O -0.00964 0.27069 0.09026 71 Ni 0.00265 0.08292 -1.18194 72 Ni 0.01354 -0.01524 -0.00457 73 O 0.04619 0.02007 -0.01729 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru O O O Ni Ni OO O O O Ru Ru O Ru Ou O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 13.197695 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 12.486337 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 4 O 3.200124 -0.013141 16.398817 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 15.684032 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 8 O 0.007554 0.047309 19.605065 ( 0.0000, 0.0000, 0.0000) 9 O 3.202670 0.036360 18.956151 ( 0.0000, 0.0000, 0.0000) 10 O 1.249684 1.560744 17.642640 ( 0.0000, 0.0000, 0.0000) 11 O 5.152613 1.559847 17.644002 ( 0.0000, 0.0000, 0.0000) 12 O 0.003259 0.025671 22.002020 ( 0.0000, 0.0000, 0.0000) 13 O 4.415808 1.603506 20.917575 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 13.197695 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 12.486337 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 18 O 3.199512 3.121214 16.389645 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 15.684032 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 22 O 0.004260 3.045281 19.603520 ( 0.0000, 0.0000, 0.0000) 23 O 3.202868 3.118245 18.846931 ( 0.0000, 0.0000, 0.0000) 24 O 1.248817 4.677554 17.655292 ( 0.0000, 0.0000, 0.0000) 25 O 5.152869 4.677403 17.656328 ( 0.0000, 0.0000, 0.0000) 26 O 0.001953 3.022147 22.156482 ( 0.0000, 0.0000, 0.0000) 27 O 4.443703 4.596110 20.986581 ( 0.0000, 0.0000, 0.0000) 28 O 1.959750 4.595031 20.986558 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 13.197695 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 12.486337 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 33 O 3.199272 6.246528 16.408920 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 15.684032 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 37 O 0.003939 6.259177 19.618523 ( 0.0000, 0.0000, 0.0000) 38 O 3.200377 6.212086 18.919406 ( 0.0000, 0.0000, 0.0000) 39 O 1.243162 7.792080 17.674985 ( 0.0000, 0.0000, 0.0000) 40 O 5.158483 7.792276 17.675984 ( 0.0000, 0.0000, 0.0000) 41 O 0.010416 6.365366 22.139962 ( 0.0000, 0.0000, 0.0000) 42 O 4.443688 7.830374 20.812709 ( 0.0000, 0.0000, 0.0000) 43 O 1.965147 7.830268 20.816145 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 10.000000 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 10.000000 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 10.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 11.243168 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 14.440864 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.004105 0.015699 17.689723 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201636 1.523152 17.651302 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203411 -0.016649 21.096793 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004124 1.631226 20.991535 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 11.243168 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 14.440864 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003217 3.114132 17.678318 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201064 4.708810 17.644650 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.201615 3.179623 20.693117 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 11.243168 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 14.440864 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003187 6.233282 17.701096 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201385 7.786401 17.695543 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.004849 7.728412 20.987811 ( 0.0000, 0.0000, 0.0000) 69 O 3.208365 6.337174 22.628666 ( 0.0000, 0.0000, 0.0000) 70 O 3.210619 -0.029170 22.784661 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.202789 6.207207 20.879820 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.004307 4.636304 20.927015 ( 0.0000, 0.0000, 1.1000) 73 O 1.988204 1.602335 20.918938 ( 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 32.792355 164 0.2000 Lengths: 6.395400 9.326144 32.792355 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1980 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 20:15:18 -2.12 +inf -521.011016 2 1 +2.5317 iter: 2 20:16:22 -2.94 -2.39 -523.708465 3 1 +2.4237 iter: 3 20:17:25 -3.41 -1.80 -520.663844 3 1 +2.4175 iter: 4 20:18:28 -4.23 -2.85 -520.667704 2 1 +2.3721 iter: 5 20:19:32 -4.91 -2.82 -520.653900 2 1 +2.4288 iter: 6 20:20:37 -5.12 -2.95 -520.653244 2 1 +2.4147 iter: 7 20:21:40 -5.70 -2.97 -520.654583 2 1 +2.4475 iter: 8 20:22:43 -4.78 -2.97 -520.652602 2 1 +1.9427 iter: 9 20:23:47 -5.43 -2.93 -520.658461 2 1 +2.0085 iter: 10 20:24:50 -4.97 -2.90 -520.739434 3 1 +1.6980 iter: 11 20:25:53 -5.07 -2.60 -520.702645 3 1 +1.9769 iter: 12 20:26:57 -4.94 -2.69 -520.711594 3 1 +2.1299 iter: 13 20:28:00 -4.53 -2.68 -520.751816 2 1 +2.2139 iter: 14 20:29:03 -4.92 -2.58 -520.699650 2 1 +2.2755 iter: 15 20:30:07 -4.60 -2.83 -520.736140 2 1 +2.2420 iter: 16 20:31:10 -4.26 -2.77 -520.784177 2 1 +2.3101 iter: 17 20:32:13 -4.80 -2.73 -520.927441 2 1 +2.2815 iter: 18 20:33:17 -4.01 -2.44 -520.925776 3 1 +2.0283 iter: 19 20:34:20 -4.31 -2.50 -520.788490 3 1 +2.1442 iter: 20 20:35:24 -4.73 -2.74 -520.812717 3 1 +2.1767 iter: 21 20:36:27 -4.61 -2.63 -520.763233 2 1 +2.1501 iter: 22 20:37:30 -3.87 -2.82 -520.777738 3 1 +2.4099 iter: 23 20:38:34 -4.79 -2.64 -520.719438 3 1 +2.3328 iter: 24 20:39:37 -4.18 -2.93 -520.843146 3 1 +2.3656 iter: 25 20:40:40 -4.42 -2.47 -520.769483 2 1 +2.1501 iter: 26 20:41:44 -4.42 -2.61 -520.706894 3 1 +2.4404 iter: 27 20:42:47 -4.75 -2.79 -520.679023 3 1 +2.3605 iter: 28 20:43:50 -5.21 -3.08 -520.679844 2 1 +2.2853 iter: 29 20:44:54 -4.47 -3.02 -520.766273 3 1 +2.4138 iter: 30 20:45:57 -4.22 -2.60 -520.701094 2 1 +2.0160 iter: 31 20:47:00 -4.18 -2.96 -520.771678 3 1 +1.7735 iter: 32 20:48:04 -4.18 -2.61 -521.098537 2 1 +1.3442 iter: 33 20:49:07 -3.62 -2.27 -520.790509 2 1 +1.8146 iter: 34 20:50:10 -3.44 -2.68 -520.841205 2 1 +1.2941 iter: 35 20:51:14 -3.24 -2.56 -520.950488 3 1 +1.9638 iter: 36 20:52:17 -3.85 -2.40 -520.763641 2 1 +1.5057 iter: 37 20:53:20 -3.70 -2.63 -520.792702 3 1 +2.0048 iter: 38 20:54:24 -4.36 -2.52 -520.692343 2 1 +2.0031 iter: 39 20:55:27 -4.43 -2.73 -520.694353 2 1 +2.1129 iter: 40 20:56:30 -4.23 -2.74 -520.745142 3 1 +2.4886 iter: 41 20:57:34 -4.64 -2.67 -520.660147 2 1 +1.9707 iter: 42 20:58:37 -4.66 -2.95 -520.688084 2 1 +1.9167 iter: 43 20:59:41 -5.32 -2.75 -520.668234 2 1 +1.8886 iter: 44 21:00:44 -4.63 -2.92 -520.729997 3 1 +2.0509 iter: 45 21:01:47 -4.06 -2.73 -520.684361 3 1 +1.8564 iter: 46 21:02:51 -4.69 -2.69 -520.652104 2 1 +1.7713 iter: 47 21:03:54 -4.71 -2.86 -520.683925 2 1 +1.9442 iter: 48 21:04:57 -4.43 -2.73 -520.631919 3 1 +1.9912 iter: 49 21:06:01 -4.93 -3.14 -520.616296 2 1 +1.8584 iter: 50 21:07:04 -4.42 -3.31 -520.655299 2 1 +1.8403 iter: 51 21:08:07 -4.19 -2.74 -520.628849 2 1 +1.9416 iter: 52 21:09:11 -4.12 -3.41 -520.591288 2 1 +1.7185 iter: 53 21:10:14 -4.47 -3.33 -520.618508 2 1 +1.8019 iter: 54 21:11:17 -3.47 -3.35 -520.847458 2 1 +2.5165 iter: 55 21:12:21 -3.04 -2.79 -520.572587 2 1 +1.6114 iter: 56 21:13:24 -2.95 -3.33 -520.577635 3 1 +0.6445 iter: 57 21:14:27 -3.98 -2.91 -520.551635 2 1 +0.7249 iter: 58 21:15:31 -4.57 -3.00 -520.585956 2 1 +0.5114 iter: 59 21:16:34 -4.71 -2.98 -520.554876 2 1 +0.6202 iter: 60 21:17:38 -4.25 -3.00 -520.700741 3 1 +0.3400 iter: 61 21:18:41 -3.89 -2.60 -520.711758 3 1 +0.3105 iter: 62 21:19:44 -3.73 -2.48 -520.767713 3 1 +0.0093 iter: 63 21:20:51 -3.77 -2.39 -520.537107 3 1 +0.4740 iter: 64 21:21:55 -4.20 -2.77 -520.551377 3 1 +0.0717 iter: 65 21:22:59 -4.19 -2.59 -520.481639 3 1 +0.3860 iter: 66 21:24:03 -4.71 -2.90 -520.448019 2 1 +0.2777 iter: 67 21:25:07 -4.65 -3.00 -520.448015 2 1 +0.1912 iter: 68 21:26:11 -3.91 -2.97 -520.490602 3 1 +0.6059 iter: 69 21:27:15 -4.40 -2.98 -520.547679 3 1 +0.4625 iter: 70 21:28:20 -4.21 -2.84 -520.722638 3 1 +0.9747 iter: 71 21:29:24 -3.83 -2.52 -520.966859 3 1 +0.7845 iter: 72 21:30:28 -3.41 -2.34 -521.174831 3 1 +1.0180 iter: 73 21:31:32 -3.58 -2.27 -521.932519 3 1 -0.9560 iter: 74 21:32:36 -3.67 -2.05 -520.802614 3 1 +0.5295 iter: 75 21:33:40 -4.28 -2.61 -520.806854 3 1 +0.4852 iter: 76 21:34:44 -4.27 -2.60 -520.694730 2 1 +0.4216 iter: 77 21:35:49 -3.33 -2.83 -520.833485 3 1 +0.0469 iter: 78 21:36:53 -3.43 -2.72 -520.659402 2 1 +0.0347 iter: 79 21:37:57 -4.16 -3.10 -520.783441 3 1 -0.2594 iter: 80 21:39:01 -4.48 -3.02 -520.713930 2 1 -0.0497 iter: 81 21:40:05 -4.76 -3.07 -520.706021 2 1 -0.0244 iter: 82 21:41:09 -3.54 -3.17 -520.695340 2 1 -0.0399 iter: 83 21:42:13 -4.38 -2.68 -520.709100 3 1 -0.1732 iter: 84 21:43:17 -4.54 -2.74 -520.747441 2 1 -0.2658 iter: 85 21:44:22 -3.53 -2.73 -521.233220 3 1 +0.0250 iter: 86 21:45:26 -3.27 -2.24 -520.659230 3 1 -0.1459 iter: 87 21:46:30 -3.26 -3.00 -520.545102 3 1 +0.1330 iter: 88 21:47:34 -4.22 -2.65 -520.503561 3 1 +0.2540 iter: 89 21:48:38 -4.76 -2.99 -520.545046 3 1 +0.2206 iter: 90 21:49:42 -4.64 -2.71 -520.476951 3 1 +0.4418 iter: 91 21:50:46 -4.29 -2.93 -520.711686 3 1 -0.4413 iter: 92 21:51:50 -4.32 -2.40 -520.521487 3 1 +0.0166 iter: 93 21:52:55 -4.62 -3.11 -520.451937 2 1 -0.1173 iter: 94 21:54:03 -4.18 -3.15 -520.378346 3 1 -0.1625 iter: 95 21:55:07 -4.49 -2.93 -520.381469 3 1 +0.0825 iter: 96 21:56:12 -4.92 -3.06 -520.396815 3 1 +0.0521 iter: 97 21:57:17 -4.07 -2.93 -520.496816 2 1 +0.2644 iter: 98 21:58:21 -4.43 -2.66 -520.507850 3 1 +0.3046 iter: 99 21:59:26 -3.91 -2.71 -520.527481 3 1 +0.5171 iter: 100 22:00:30 -4.12 -2.98 -520.758037 3 1 +1.1920 iter: 101 22:01:35 -3.95 -2.37 -520.565955 3 1 +0.8739 iter: 102 22:02:39 -4.56 -2.87 -520.574984 2 1 +1.1005 iter: 103 22:03:44 -3.71 -2.87 -522.356178 3 1 -0.4721 iter: 104 22:04:48 -3.30 -1.97 -521.480336 3 1 +1.6180 iter: 105 22:05:52 -3.99 -2.09 -520.519095 3 1 +1.0406 iter: 106 22:06:57 -4.66 -2.78 -520.643598 3 1 +1.2655 iter: 107 22:08:01 -4.16 -2.55 -520.597887 3 1 +0.9186 iter: 108 22:09:06 -3.83 -2.67 -520.682461 3 1 +1.3973 iter: 109 22:10:10 -3.60 -2.46 -521.482906 3 1 +0.3398 iter: 110 22:11:15 -3.73 -2.11 -520.488220 3 1 +1.1058 iter: 111 22:12:19 -4.64 -2.88 -520.482566 2 1 +0.9675 iter: 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22:32:45 -4.33 -2.69 -520.687994 3 1 +0.2055 iter: 131 22:33:50 -4.54 -2.65 -520.632100 3 1 -0.0056 iter: 132 22:34:55 -4.25 -2.92 -520.713789 2 1 +0.0507 iter: 133 22:36:00 -4.72 -2.65 -520.731444 2 1 +0.1301 iter: 134 22:37:05 -3.74 -2.67 -520.769820 2 1 +0.3325 iter: 135 22:38:10 -3.66 -2.72 -521.123042 3 1 -0.3450 iter: 136 22:39:15 -3.84 -2.31 -520.745087 3 1 +0.3061 iter: 137 22:40:19 -4.52 -2.82 -520.836123 3 1 +0.4944 iter: 138 22:41:23 -4.38 -2.54 -520.731376 2 1 +0.1398 iter: 139 22:42:27 -4.52 -3.07 -520.740406 2 1 +0.0269 iter: 140 22:43:32 -4.24 -3.10 -520.773530 3 1 -0.3069 iter: 141 22:44:36 -4.04 -2.96 -520.778629 3 1 +0.3266 iter: 142 22:45:41 -4.10 -2.75 -520.662568 2 1 +0.2848 iter: 143 22:46:45 -3.94 -3.04 -520.734584 3 1 +0.0343 iter: 144 22:47:50 -3.58 -3.21 -520.866367 3 1 -0.5031 iter: 145 22:48:54 -3.20 -2.94 -520.691644 3 1 +0.2686 iter: 146 22:49:59 -2.60 -3.01 -520.358574 3 1 +1.8430 iter: 147 22:51:04 -2.30 -2.69 -520.751398 3 1 -0.1901 iter: 148 22:52:09 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