___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node422.cluster Date: Sun Sep 25 17:30:56 2022 Arch: x86_64 Pid: 30742 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 40 Input parameters: convergence: {eigenstates: 1e-06} h: 0.2 kpts: [3 2 1] maxiter: 800 mixer: {backend: pulay, beta: 0.02, method: difference, nmaxold: 3, weight: 100.0} occupations: {name: fermi-dirac, width: 0.05} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} spinpol: True xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 Using partial waves for O as LCAO basis Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 Using partial waves for Ru as LCAO basis Ni-setup: name: Nickel id: 67af12844637c2bfa1919a3ee5b47106 Z: 28 valence: 16 core: 12 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ni.RPBE.gz compensation charges: gauss, rc=0.36, lmax=2 cutoffs: 2.14(filt), 1.98(core), valence states: energy radius 4s(2.00) -5.557 1.164 3p(6.00) -71.403 1.207 4p(0.00) -1.222 1.207 3d(8.00) -8.814 1.138 *s 21.654 1.164 *d 18.397 1.138 Using partial waves for Ni as LCAO basis Reference energy: -2976299.937561 Spin-polarized calculation. Magnetic moment: 1.100000 Occupation numbers: Fermi-Dirac: width=0.0500 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 1e-06 eV^2 Maximum number of iterations: 800 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: difference Backend: pulay Linear mixing parameter: 0.02 Mixing with 3 old densities Damping of long wave oscillations: 100 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 97.10 MiB Calculator: 432.38 MiB Density: 13.29 MiB Arrays: 4.20 MiB Localized functions: 7.92 MiB Mixer: 1.17 MiB Hamiltonian: 3.64 MiB Arrays: 3.12 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.53 MiB Wavefunctions: 415.45 MiB Arrays psit_nG: 289.69 MiB Eigensolver: 123.65 MiB Projections: 1.01 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: 73 Number of atomic orbitals: 507 Number of bands in calculation: 412 Bands to converge: occupied states only Number of valence electrons: 678 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 412 bands from LCAO basis set Ru O O O Ni Ru O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197773 0.005444 20.165579 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.002080 0.001468 23.337087 ( 0.0000, 0.0000, 0.0000) 9 O 3.200440 -0.024954 22.746668 ( 0.0000, 0.0000, 0.0000) 10 O 1.255370 1.553431 21.410790 ( 0.0000, 0.0000, 0.0000) 11 O 5.140952 1.553000 21.409519 ( 0.0000, 0.0000, 0.0000) 12 O 0.001425 0.035726 25.774200 ( 0.0000, 0.0000, 0.0000) 13 O 4.413261 1.550037 24.643368 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197999 3.102054 20.165195 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002827 3.103546 23.336357 ( 0.0000, 0.0000, 0.0000) 23 O 3.200569 3.131749 22.746309 ( 0.0000, 0.0000, 0.0000) 24 O 1.239250 4.665929 21.406670 ( 0.0000, 0.0000, 0.0000) 25 O 5.158243 4.666254 21.404180 ( 0.0000, 0.0000, 0.0000) 26 O 0.000710 3.069039 25.774215 ( 0.0000, 0.0000, 0.0000) 27 O 4.451968 4.694448 24.722839 ( 0.0000, 0.0000, 0.0000) 28 O 1.941710 4.694917 24.712495 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198080 6.217292 20.157886 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003408 6.216119 23.379157 ( 0.0000, 0.0000, 0.0000) 38 O 3.198876 6.216878 22.549391 ( 0.0000, 0.0000, 0.0000) 39 O 1.239291 7.767370 21.406787 ( 0.0000, 0.0000, 0.0000) 40 O 5.158139 7.767261 21.404600 ( 0.0000, 0.0000, 0.0000) 41 O 4.451672 7.737256 24.724854 ( 0.0000, 0.0000, 0.0000) 42 O 1.941234 7.734507 24.713860 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000617 -0.007804 21.396580 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198227 1.553920 21.486364 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194766 -0.043155 24.885723 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001989 1.552451 24.682031 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000513 3.114922 21.396202 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198928 4.634774 21.432020 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194739 3.145670 24.885515 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.001257 4.613696 24.597885 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000930 6.216793 21.407472 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198655 7.798392 21.431938 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000655 7.816625 24.598592 ( 0.0000, 0.0000, 0.0000) 69 O 3.187140 3.069716 26.580021 ( 0.0000, 0.0000, 0.0000) 70 O 3.172541 0.038286 26.579732 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197614 6.214314 24.474084 ( 0.0000, 0.0000, 1.1000) 72 O 1.977245 1.553431 24.630494 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:32:10 +0.73 +inf -643.283792 4 1 +0.0772 iter: 2 17:33:05 -0.30 -1.01 -638.883016 3 1 +0.0279 iter: 3 17:34:00 -0.68 -1.01 -656.844672 3 1 +0.0693 iter: 4 17:34:55 -0.67 -0.99 -598.216758 37 1 +0.1139 iter: 5 17:35:50 -0.46 -1.11 -607.475949 36 1 +0.0036 iter: 6 17:36:45 -0.91 -1.10 -552.427183 38 1 +0.0141 iter: 7 17:37:40 -1.15 -1.22 -537.363245 38 1 +0.0219 iter: 8 17:38:35 -1.56 -1.30 -535.813380 35 1 +0.0111 iter: 9 17:39:30 -1.84 -1.31 -531.185505 3 1 +0.0097 iter: 10 17:40:26 -1.89 -1.35 -525.395519 4 1 +0.0097 iter: 11 17:41:21 -1.58 -1.41 -523.014539 4 1 +0.0210 iter: 12 17:42:16 -1.77 -1.46 -528.218845 4 1 +0.0084 iter: 13 17:43:11 -1.77 -1.41 -519.503090 4 1 +0.0107 iter: 14 17:44:06 -2.27 -1.56 -519.175443 3 1 +0.0146 iter: 15 17:45:01 -2.39 -1.58 -518.998851 3 1 +0.0164 iter: 16 17:45:56 -2.41 -1.59 -520.958452 3 1 +0.0127 iter: 17 17:46:52 -2.32 -1.57 -519.035110 3 1 +0.0167 iter: 18 17:47:47 -2.27 -1.67 -518.759999 4 1 +0.0200 iter: 19 17:48:42 -2.81 -1.76 -518.676211 3 1 +0.0299 iter: 20 17:49:37 -2.57 -1.79 -518.911633 4 1 +0.0253 iter: 21 17:50:32 -2.39 -1.92 -519.200021 4 1 +0.0347 iter: 22 17:51:28 -2.86 -2.06 -519.320588 3 1 +0.0254 iter: 23 17:52:23 -3.02 -2.06 -519.584087 4 1 +0.0584 iter: 24 17:53:18 -3.00 -2.03 -519.241967 3 1 +0.0407 iter: 25 17:54:13 -2.92 -2.15 -519.280957 4 1 +0.0847 iter: 26 17:55:08 -2.96 -2.08 -519.088138 3 1 +0.0892 iter: 27 17:56:03 -3.11 -2.13 -519.065945 3 1 +0.1502 iter: 28 17:56:59 -3.14 -2.12 -518.922678 2 1 +0.0715 iter: 29 17:57:54 -3.78 -2.17 -518.874492 3 1 +0.1582 iter: 30 17:58:49 -3.41 -2.20 -518.787984 3 1 -0.0189 iter: 31 17:59:45 -3.24 -2.24 -518.931244 3 1 -0.0263 iter: 32 18:00:40 -3.38 -2.19 -518.708842 3 1 -0.0231 iter: 33 18:01:35 -3.44 -2.33 -518.689651 3 1 -0.0356 iter: 34 18:02:30 -3.65 -2.36 -518.668852 3 1 +0.1191 iter: 35 18:03:26 -3.56 -2.42 -518.660565 3 1 +0.1078 iter: 36 18:04:21 -3.54 -2.46 -518.768109 3 1 +0.1705 iter: 37 18:05:16 -3.57 -2.39 -518.671108 3 1 +0.3527 iter: 38 18:06:11 -3.73 -2.58 -518.658887 3 1 +0.1380 iter: 39 18:07:07 -3.77 -2.64 -518.669347 3 1 -0.0610 iter: 40 18:08:02 -3.72 -2.69 -518.674936 3 1 +0.2559 iter: 41 18:08:57 -4.00 -2.71 -518.697689 3 1 -0.1861 iter: 42 18:09:52 -4.50 -2.68 -518.685290 3 1 +0.2808 iter: 43 18:10:47 -4.18 -2.71 -518.708826 3 1 -0.2609 iter: 44 18:11:43 -4.34 -2.74 -518.732445 3 1 -0.1624 iter: 45 18:12:38 -4.23 -2.74 -518.706066 3 1 -0.5931 iter: 46 18:13:33 -4.40 -2.70 -518.718250 2 1 -0.6213 iter: 47 18:14:29 -4.23 -2.73 -518.715634 3 1 -0.8534 iter: 48 18:15:24 -3.96 -2.79 -518.703326 3 1 -0.5823 iter: 49 18:16:19 -3.76 -2.89 -518.706786 3 1 -0.7972 iter: 50 18:17:14 -4.10 -3.07 -518.679367 3 1 -0.3942 iter: 51 18:18:10 -4.81 -3.15 -518.689427 3 1 -0.2523 iter: 52 18:19:05 -4.58 -3.14 -518.694325 3 1 -0.6603 iter: 53 18:20:00 -4.55 -3.05 -518.707768 3 1 -0.7496 iter: 54 18:20:55 -4.87 -3.15 -518.688271 2 1 -0.8033 iter: 55 18:21:50 -4.73 -3.22 -518.714210 2 1 -1.0398 iter: 56 18:22:45 -4.51 -3.17 -518.688422 2 1 -0.8522 iter: 57 18:23:40 -4.33 -3.22 -518.734671 2 1 -1.2690 iter: 58 18:24:35 -4.20 -3.00 -518.694713 2 1 -0.8602 iter: 59 18:25:30 -4.01 -3.33 -518.753324 2 1 -1.7054 iter: 60 18:26:25 -3.79 -3.22 -518.709223 2 1 -0.5799 iter: 61 18:27:20 -3.90 -3.30 -518.774939 2 1 -1.6310 iter: 62 18:28:15 -3.95 -3.23 -518.754733 3 1 -0.4688 iter: 63 18:29:10 -3.89 -3.17 -518.819361 2 1 -1.4373 iter: 64 18:30:06 -3.58 -3.24 -518.909718 3 1 -1.9606 iter: 65 18:31:00 -3.62 -2.89 -518.927014 3 1 -2.3051 iter: 66 18:31:56 -4.03 -3.05 -518.941237 3 1 -2.4658 iter: 67 18:32:51 -4.39 -3.08 -518.943810 2 1 -2.4252 iter: 68 18:33:46 -4.33 -2.80 -518.943257 3 1 -2.6574 iter: 69 18:34:42 -4.87 -2.98 -518.934877 2 1 -2.5440 iter: 70 18:35:37 -4.53 -3.05 -518.923769 2 1 -2.2668 iter: 71 18:36:32 -4.23 -3.12 -518.920909 2 1 -2.0247 iter: 72 18:37:27 -3.98 -3.23 -518.927572 2 1 -1.9454 iter: 73 18:38:22 -4.48 -3.25 -518.926480 2 1 -2.0155 iter: 74 18:39:17 -4.82 -3.19 -518.928773 2 1 -2.0704 iter: 75 18:40:12 -5.16 -3.37 -518.923772 2 1 -2.0208 iter: 76 18:41:07 -5.09 -3.41 -518.920330 2 1 -1.8493 iter: 77 18:42:02 -5.01 -3.43 -518.926084 2 1 -1.7335 iter: 78 18:42:57 -4.84 -3.35 -518.919068 2 1 -2.0350 iter: 79 18:43:52 -5.07 -3.45 -518.925393 2 1 -2.0282 iter: 80 18:44:47 -4.45 -3.51 -518.908009 2 1 -2.1020 iter: 81 18:45:42 -4.72 -3.48 -518.913585 3 1 -2.1668 iter: 82 18:46:38 -5.21 -3.29 -518.912426 2 1 -2.1419 iter: 83 18:47:32 -5.27 -3.59 -518.915874 2 1 -2.2850 iter: 84 18:48:28 -4.83 -3.61 -518.913517 2 1 -1.9308 iter: 85 18:49:22 -5.04 -3.62 -518.919241 2 1 -1.9810 iter: 86 18:50:18 -4.60 -3.63 -518.906183 2 1 -1.7430 iter: 87 18:51:13 -5.09 -3.63 -518.908576 2 1 -1.6449 iter: 88 18:52:08 -5.59 -3.58 -518.910883 2 1 -1.6624 iter: 89 18:53:03 -5.55 -3.60 -518.911493 2 1 -1.5419 iter: 90 18:53:57 -5.31 -3.68 -518.914200 2 1 -1.6729 iter: 91 18:54:53 -5.39 -3.71 -518.917178 2 1 -1.5267 iter: 92 18:55:48 -5.10 -3.72 -518.916538 2 1 -1.8172 iter: 93 18:56:43 -5.07 -3.73 -518.921820 2 1 -1.6808 iter: 94 18:57:38 -4.85 -3.76 -518.918488 2 1 -1.9884 iter: 95 18:58:33 -4.94 -3.54 -518.923687 2 1 -1.9275 iter: 96 18:59:28 -4.86 -3.98 -518.917203 2 1 -2.1421 iter: 97 19:00:23 -4.79 -3.75 -518.926453 2 1 -2.1008 iter: 98 19:01:19 -4.79 -3.87 -518.920729 2 1 -2.2985 iter: 99 19:02:14 -4.39 -3.74 -518.935383 2 1 -2.1406 iter: 100 19:03:09 -4.79 -3.77 -518.938495 2 1 -2.2970 iter: 101 19:04:04 -4.81 -3.71 -518.943228 2 1 -2.0107 iter: 102 19:04:59 -4.88 -3.55 -518.948598 2 1 -2.1825 iter: 103 19:05:54 -4.26 -3.52 -518.968555 2 1 -2.5017 iter: 104 19:06:49 -4.46 -3.19 -518.971509 2 1 -2.5725 iter: 105 19:07:44 -5.23 -3.23 -518.967436 2 1 -2.5355 iter: 106 19:08:39 -4.47 -3.30 -518.990641 3 1 -2.8129 iter: 107 19:09:34 -4.04 -3.12 -518.959171 3 1 -2.2826 iter: 108 19:10:29 -4.81 -3.32 -518.970370 3 1 -2.3103 iter: 109 19:11:24 -4.25 -3.20 -518.941074 3 1 -2.2930 iter: 110 19:12:18 -4.52 -3.48 -518.939736 2 1 -2.3679 iter: 111 19:13:13 -4.93 -3.43 -518.947866 3 1 -2.4468 iter: 112 19:14:08 -4.82 -3.31 -518.936517 2 1 -2.4865 iter: 113 19:15:03 -4.40 -3.57 -518.955115 3 1 -2.4888 iter: 114 19:15:58 -4.32 -3.40 -518.964326 3 1 -2.5429 iter: 115 19:16:53 -4.64 -3.28 -518.946013 3 1 -2.4790 iter: 116 19:17:48 -4.47 -3.55 -518.964754 3 1 -2.6094 iter: 117 19:18:43 -4.22 -3.23 -518.938720 3 1 -2.5215 iter: 118 19:19:38 -3.83 -3.36 -518.975624 3 1 -2.6684 iter: 119 19:20:32 -3.89 -3.17 -518.981467 3 1 -2.6530 iter: 120 19:21:27 -4.08 -3.15 -519.003811 3 1 -2.6724 iter: 121 19:22:22 -4.11 -3.01 -518.985762 3 1 -2.7643 iter: 122 19:23:17 -3.86 -3.04 -519.048128 3 1 -2.6738 iter: 123 19:24:12 -3.84 -2.84 -518.976755 3 1 -2.8152 iter: 124 19:25:08 -4.64 -3.23 -518.977800 2 1 -2.8988 iter: 125 19:26:03 -4.58 -3.26 -518.994802 2 1 -3.1822 iter: 126 19:26:57 -4.52 -3.18 -518.973133 3 1 -2.7804 iter: 127 19:27:52 -4.84 -3.31 -518.973723 2 1 -2.7289 iter: 128 19:28:47 -4.62 -3.33 -518.978096 2 1 -2.5640 iter: 129 19:29:42 -4.86 -3.26 -518.979455 2 1 -2.5033 iter: 130 19:30:37 -5.27 -3.26 -518.979731 2 1 -2.6629 iter: 131 19:31:33 -4.87 -3.22 -518.990570 3 1 -2.3911 iter: 132 19:32:28 -4.54 -3.12 -518.978686 3 1 -2.8881 iter: 133 19:33:22 -5.06 -3.22 -518.980570 2 1 -2.7925 iter: 134 19:34:17 -4.93 -3.24 -518.986642 2 1 -2.7019 iter: 135 19:35:12 -4.91 -3.04 -518.978475 3 1 -2.7414 iter: 136 19:36:07 -4.66 -3.29 -518.975883 2 1 -2.7172 iter: 137 19:37:03 -5.03 -3.32 -518.976227 2 1 -2.6872 iter: 138 19:37:58 -5.15 -3.32 -518.978645 2 1 -2.6002 iter: 139 19:38:53 -5.15 -3.24 -518.977113 3 1 -2.6193 iter: 140 19:39:48 -5.49 -3.29 -518.976999 2 1 -2.5591 iter: 141 19:40:43 -5.45 -3.33 -518.975901 2 1 -2.5618 iter: 142 19:41:38 -5.21 -3.43 -518.976215 2 1 -2.4687 iter: 143 19:42:33 -5.63 -3.43 -518.975997 2 1 -2.4742 iter: 144 19:43:28 -5.82 -3.50 -518.976444 2 1 -2.3806 iter: 145 19:44:23 -5.59 -3.55 -518.974888 2 1 -2.5596 iter: 146 19:45:18 -5.79 -3.57 -518.974842 2 1 -2.5877 iter: 147 19:46:13 -5.68 -3.57 -518.975507 2 1 -2.5661 iter: 148 19:47:08 -6.12 -3.50 -518.975054 2 1 -2.5187 iter: 149 19:48:03 -6.05 -3.60 -518.975490 2 1 -2.4807 iter: 150 19:48:58 -5.38 -3.59 -518.977263 2 1 -2.3471 iter: 151 19:49:54 -6.01 -3.49 -518.976873 2 1 -2.3524 iter: 152 19:50:49 -5.63 -3.49 -518.977983 2 1 -2.2965 iter: 153 19:51:44 -5.54 -3.48 -518.977673 2 1 -2.2677 iter: 154 19:52:39 -5.75 -3.54 -518.977068 2 1 -2.2465 iter: 155 19:53:35 -5.47 -3.69 -518.977207 2 1 -2.1944 iter: 156 19:54:30 -5.63 -3.83 -518.977395 2 1 -2.1878 iter: 157 19:55:25 -6.02 -3.90 -518.977408 2 1 -2.1765 iter: 158 19:56:21 -5.72 -3.86 -518.977530 2 1 -2.1622 iter: 159 19:57:16 -5.94 -3.91 -518.977616 2 1 -2.1529 iter: 160 19:58:11 -6.54 -4.00 -518.977394 2 1 -2.1562 iter: 161 19:59:06 -5.60 -4.03 -518.978989 2 1 -2.1143 iter: 162 20:00:01 -5.59 -3.84 -518.977361 2 1 -2.1529 iter: 163 20:00:56 -6.09 -3.94 -518.977333 2 1 -2.1637 iter: 164 20:01:51 -6.44 -4.01 -518.977654 2 1 -2.1408 Converged after 164 iterations. Dipole moment: (-56.693453, -49.112995, -0.192358) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -2.160193) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.006478) 1 O ( 0.000000, 0.000000, -0.012128) 2 O ( 0.000000, 0.000000, 0.004785) 3 O ( 0.000000, 0.000000, 0.004772) 4 O ( 0.000000, 0.000000, 0.017649) 5 O ( 0.000000, 0.000000, -0.004433) 6 O ( 0.000000, 0.000000, -0.002054) 7 O ( 0.000000, 0.000000, -0.002047) 8 O ( 0.000000, 0.000000, 0.003777) 9 O ( 0.000000, 0.000000, 0.007107) 10 O ( 0.000000, 0.000000, 0.001893) 11 O ( 0.000000, 0.000000, 0.002026) 12 O ( 0.000000, 0.000000, -0.155847) 13 O ( 0.000000, 0.000000, -0.020331) 14 O ( 0.000000, 0.000000, 0.006448) 15 O ( 0.000000, 0.000000, -0.012127) 16 O ( 0.000000, 0.000000, 0.019289) 17 O ( 0.000000, 0.000000, 0.019288) 18 O ( 0.000000, 0.000000, 0.017725) 19 O ( 0.000000, 0.000000, -0.004413) 20 O ( 0.000000, 0.000000, 0.001356) 21 O ( 0.000000, 0.000000, 0.001348) 22 O ( 0.000000, 0.000000, 0.003687) 23 O ( 0.000000, 0.000000, 0.007061) 24 O ( 0.000000, 0.000000, -0.000436) 25 O ( 0.000000, 0.000000, -0.000354) 26 O ( 0.000000, 0.000000, -0.155334) 27 O ( 0.000000, 0.000000, -0.032070) 28 O ( 0.000000, 0.000000, -0.032356) 29 O ( 0.000000, 0.000000, 0.020017) 30 O ( 0.000000, 0.000000, -0.010755) 31 O ( 0.000000, 0.000000, 0.019286) 32 O ( 0.000000, 0.000000, 0.019303) 33 O ( 0.000000, 0.000000, 0.012489) 34 O ( 0.000000, 0.000000, -0.000323) 35 O ( 0.000000, 0.000000, 0.001355) 36 O ( 0.000000, 0.000000, 0.001341) 37 O ( 0.000000, 0.000000, -0.002328) 38 O ( 0.000000, 0.000000, -0.031710) 39 O ( 0.000000, 0.000000, -0.000419) 40 O ( 0.000000, 0.000000, -0.000366) 41 O ( 0.000000, 0.000000, -0.032147) 42 O ( 0.000000, 0.000000, -0.032095) 43 O ( 0.000000, 0.000000, -0.030378) 44 O ( 0.000000, 0.000000, -0.030406) 45 O ( 0.000000, 0.000000, -0.159393) 46 Ru ( 0.000000, 0.000000, 0.039374) 47 Ru ( 0.000000, 0.000000, 0.434628) 48 Ru ( 0.000000, 0.000000, 0.014410) 49 Ru ( 0.000000, 0.000000, -0.042165) 50 Ru ( 0.000000, 0.000000, 0.091933) 51 Ru ( 0.000000, 0.000000, 0.065111) 52 Ru ( 0.000000, 0.000000, 0.044158) 53 Ru ( 0.000000, 0.000000, -1.123151) 54 Ru ( 0.000000, 0.000000, 0.039283) 55 Ru ( 0.000000, 0.000000, -0.661887) 56 Ru ( 0.000000, 0.000000, 0.014269) 57 Ru ( 0.000000, 0.000000, 0.005823) 58 Ru ( 0.000000, 0.000000, 0.091189) 59 Ru ( 0.000000, 0.000000, 0.189246) 60 Ru ( 0.000000, 0.000000, 0.044328) 61 Ru ( 0.000000, 0.000000, 0.250453) 62 Ru ( 0.000000, 0.000000, 0.512689) 63 Ru ( 0.000000, 0.000000, -0.661707) 64 Ru ( 0.000000, 0.000000, 0.081314) 65 Ru ( 0.000000, 0.000000, 0.005686) 66 Ru ( 0.000000, 0.000000, -0.156609) 67 Ru ( 0.000000, 0.000000, 0.189673) 68 Ru ( 0.000000, 0.000000, 0.248071) 69 O ( 0.000000, 0.000000, 0.037377) 70 O ( 0.000000, 0.000000, 0.037032) 71 Ni ( 0.000000, 0.000000, -1.147914) 72 O ( 0.000000, 0.000000, -0.020836) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +398.608692 Potential: -556.282648 External: +0.000000 XC: -383.944839 Entropy (-ST): -0.366988 Local: +22.824635 -------------------------- Free energy: -519.161148 Extrapolated: -518.977654 Dipole-layer corrected work functions: 5.662955, 6.246553 eV Spin contamination: 3.033879 electrons Fermi level: -5.95475 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.94455 0.14971 -6.11884 0.32127 0 338 -5.91097 0.09802 -6.07584 0.30616 0 339 -5.88918 0.07074 -5.95863 0.17312 0 340 -5.82109 0.02152 -5.93301 0.13098 1 337 -5.98202 0.21102 -6.07591 0.30619 1 338 -5.95921 0.17409 -6.02971 0.27248 1 339 -5.89479 0.07720 -5.94624 0.15251 1 340 -5.76864 0.00787 -5.92435 0.11751 No gap Forces in eV/Ang: 0 O 0.00036 -0.03484 -0.33034 1 O 0.00027 0.00423 0.47715 2 O -0.51767 0.00005 -0.68887 3 O 0.51734 -0.00012 -0.68898 4 O 0.00014 -0.05193 0.01234 5 O 0.00419 0.14172 0.18146 6 O 0.02405 -0.00098 -0.08550 7 O -0.02375 -0.00061 -0.08445 8 O -0.00452 -0.11791 -0.06164 9 O -0.00749 -0.00747 0.02868 10 O -0.03262 -0.00195 0.06720 11 O 0.03346 -0.00159 0.07375 12 O -0.00051 -0.01393 0.03294 13 O -0.07738 -0.00111 -0.02305 14 O 0.00048 0.03423 -0.33047 15 O 0.00007 -0.00384 0.47749 16 O -0.47234 0.00392 -0.67352 17 O 0.47248 0.00385 -0.67352 18 O 0.00036 0.05265 0.02279 19 O 0.00373 -0.14668 0.17832 20 O -0.00779 0.00906 -0.05652 21 O 0.00798 0.00928 -0.05494 22 O -0.00540 0.11958 -0.05581 23 O -0.00790 0.01153 0.03151 24 O -0.03495 0.01107 0.00092 25 O 0.01679 0.01047 0.01154 26 O -0.00135 0.02758 0.03815 27 O -0.00432 -0.07757 0.07884 28 O 0.00853 -0.08334 0.13877 29 O 0.00006 -0.00016 -0.28313 30 O -0.00020 0.00020 0.57176 31 O -0.47245 -0.00384 -0.67347 32 O 0.47238 -0.00393 -0.67356 33 O -0.00279 -0.00650 0.13021 34 O 0.00716 -0.00105 0.08153 35 O -0.00780 -0.00928 -0.05688 36 O 0.00808 -0.00994 -0.05570 37 O 0.00278 -0.00100 0.10007 38 O 0.00099 -0.00603 0.03519 39 O -0.03415 -0.01488 -0.00151 40 O 0.01803 -0.01449 0.00957 41 O -0.00860 0.06927 0.07060 42 O 0.01155 0.05780 0.11975 43 O 0.00039 -0.05867 1.43280 44 O -0.00005 0.05869 1.43257 45 O 0.00002 0.00018 1.38767 46 Ru 0.00010 -0.00282 1.67275 47 Ru 0.00012 0.00023 -2.32954 48 Ru -0.00046 0.05451 0.33164 49 Ru -0.00177 -0.00006 -0.39043 50 Ru -0.00038 0.05226 -0.11161 51 Ru 0.00160 -0.01032 -0.12072 52 Ru 0.00013 0.00933 0.15745 53 Ru 0.00286 0.00022 0.26957 54 Ru 0.00021 0.00279 1.67277 55 Ru -0.00003 -0.06667 -2.45339 56 Ru 0.00013 -0.05713 0.32776 57 Ru -0.00232 0.03979 -0.41237 58 Ru 0.00011 -0.05236 -0.11141 59 Ru -0.00162 -0.08088 0.05159 60 Ru 0.00342 -0.00003 0.15829 61 Ru -0.00323 -0.04182 -0.04956 62 Ru 0.00009 0.00001 1.62841 63 Ru -0.00015 0.06630 -2.45308 64 Ru 0.00084 0.00019 0.27051 65 Ru -0.00248 -0.03847 -0.41153 66 Ru -0.00371 -0.00232 0.03028 67 Ru -0.00193 0.09305 0.05646 68 Ru -0.00412 0.04536 -0.05369 69 O 0.01164 -0.05622 0.00388 70 O 0.03837 0.05780 0.01045 71 Ni 0.00141 0.00711 0.00412 72 O 0.07226 -0.00086 -0.01549 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197775 0.004703 20.165755 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.002145 -0.000217 23.336206 ( 0.0000, 0.0000, 0.0000) 9 O 3.200333 -0.025061 22.747078 ( 0.0000, 0.0000, 0.0000) 10 O 1.254904 1.553403 21.411750 ( 0.0000, 0.0000, 0.0000) 11 O 5.141430 1.552977 21.410572 ( 0.0000, 0.0000, 0.0000) 12 O 0.001418 0.035527 25.774671 ( 0.0000, 0.0000, 0.0000) 13 O 4.412156 1.550021 24.643039 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.198004 3.102806 20.165521 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002904 3.105254 23.335560 ( 0.0000, 0.0000, 0.0000) 23 O 3.200456 3.131914 22.746759 ( 0.0000, 0.0000, 0.0000) 24 O 1.238750 4.666087 21.406683 ( 0.0000, 0.0000, 0.0000) 25 O 5.158483 4.666404 21.404345 ( 0.0000, 0.0000, 0.0000) 26 O 0.000691 3.069433 25.774760 ( 0.0000, 0.0000, 0.0000) 27 O 4.451907 4.693340 24.723965 ( 0.0000, 0.0000, 0.0000) 28 O 1.941832 4.693726 24.714478 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198040 6.217199 20.159747 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003368 6.216104 23.380587 ( 0.0000, 0.0000, 0.0000) 38 O 3.198890 6.216792 22.549894 ( 0.0000, 0.0000, 0.0000) 39 O 1.238803 7.767157 21.406765 ( 0.0000, 0.0000, 0.0000) 40 O 5.158396 7.767054 21.404737 ( 0.0000, 0.0000, 0.0000) 41 O 4.451549 7.738245 24.725862 ( 0.0000, 0.0000, 0.0000) 42 O 1.941399 7.735332 24.715571 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000612 -0.007057 21.394985 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198249 1.553773 21.484640 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194768 -0.043022 24.887972 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001948 1.552454 24.685882 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000515 3.114174 21.394611 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198905 4.633618 21.432757 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194788 3.145669 24.887776 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.001303 4.613099 24.597177 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000877 6.216759 21.407905 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198628 7.799721 21.432744 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000714 7.817273 24.597825 ( 0.0000, 0.0000, 0.0000) 69 O 3.187306 3.068913 26.580076 ( 0.0000, 0.0000, 0.0000) 70 O 3.173090 0.039112 26.579881 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197634 6.214416 24.474143 ( 0.0000, 0.0000, 1.1000) 72 O 1.978277 1.553419 24.630273 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 20:04:15 -3.35 +inf -519.235703 3 1 -2.4662 iter: 2 20:05:10 -2.94 -2.42 -521.174248 3 1 -1.3344 iter: 3 20:06:04 -3.14 -1.94 -518.985981 2 1 -2.1976 iter: 4 20:06:59 -4.00 -3.22 -518.985268 2 1 -2.1560 iter: 5 20:07:53 -4.25 -3.38 -518.984341 2 1 -2.0938 iter: 6 20:08:48 -5.05 -3.63 -518.984546 2 1 -2.0618 iter: 7 20:09:42 -5.15 -3.67 -518.984797 2 1 -2.0651 iter: 8 20:10:37 -5.63 -3.68 -518.985793 2 1 -2.0006 iter: 9 20:11:32 -5.59 -3.72 -518.983638 2 1 -2.1221 iter: 10 20:12:26 -5.26 -3.75 -518.982652 2 1 -2.2499 iter: 11 20:13:21 -5.99 -3.73 -518.982701 2 1 -2.2491 iter: 12 20:14:15 -6.04 -3.75 -518.983035 2 1 -2.2617 iter: 13 20:15:10 -6.36 -3.70 -518.982769 2 1 -2.2488 iter: 14 20:16:05 -6.29 -3.78 -518.983215 2 1 -2.2438 iter: 15 20:16:59 -6.59 -3.65 -518.982698 2 1 -2.2300 iter: 16 20:17:55 -6.45 -3.80 -518.982953 2 1 -2.1946 iter: 17 20:18:49 -6.43 -3.79 -518.982445 2 1 -2.2501 iter: 18 20:19:44 -6.06 -3.84 -518.982558 2 1 -2.2527 iter: 19 20:20:39 -6.16 -3.67 -518.982479 2 1 -2.2372 iter: 20 20:21:33 -6.13 -3.85 -518.982191 2 1 -2.2150 iter: 21 20:22:28 -6.09 -4.08 -518.982261 2 1 -2.2142 Converged after 21 iterations. Dipole moment: (-56.683362, -48.996947, -0.188261) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -2.260574) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.007058) 1 O ( 0.000000, 0.000000, -0.011843) 2 O ( 0.000000, 0.000000, 0.004435) 3 O ( 0.000000, 0.000000, 0.004422) 4 O ( 0.000000, 0.000000, 0.017599) 5 O ( 0.000000, 0.000000, -0.004312) 6 O ( 0.000000, 0.000000, -0.001959) 7 O ( 0.000000, 0.000000, -0.001955) 8 O ( 0.000000, 0.000000, 0.003378) 9 O ( 0.000000, 0.000000, 0.007311) 10 O ( 0.000000, 0.000000, 0.001882) 11 O ( 0.000000, 0.000000, 0.002014) 12 O ( 0.000000, 0.000000, -0.156671) 13 O ( 0.000000, 0.000000, -0.020219) 14 O ( 0.000000, 0.000000, 0.007036) 15 O ( 0.000000, 0.000000, -0.011831) 16 O ( 0.000000, 0.000000, 0.017631) 17 O ( 0.000000, 0.000000, 0.017629) 18 O ( 0.000000, 0.000000, 0.017624) 19 O ( 0.000000, 0.000000, -0.004297) 20 O ( 0.000000, 0.000000, 0.001313) 21 O ( 0.000000, 0.000000, 0.001303) 22 O ( 0.000000, 0.000000, 0.003307) 23 O ( 0.000000, 0.000000, 0.007290) 24 O ( 0.000000, 0.000000, -0.000510) 25 O ( 0.000000, 0.000000, -0.000424) 26 O ( 0.000000, 0.000000, -0.156149) 27 O ( 0.000000, 0.000000, -0.031863) 28 O ( 0.000000, 0.000000, -0.032153) 29 O ( 0.000000, 0.000000, 0.018782) 30 O ( 0.000000, 0.000000, -0.011554) 31 O ( 0.000000, 0.000000, 0.017616) 32 O ( 0.000000, 0.000000, 0.017632) 33 O ( 0.000000, 0.000000, 0.012455) 34 O ( 0.000000, 0.000000, -0.000805) 35 O ( 0.000000, 0.000000, 0.001311) 36 O ( 0.000000, 0.000000, 0.001295) 37 O ( 0.000000, 0.000000, -0.001606) 38 O ( 0.000000, 0.000000, -0.031012) 39 O ( 0.000000, 0.000000, -0.000490) 40 O ( 0.000000, 0.000000, -0.000434) 41 O ( 0.000000, 0.000000, -0.031993) 42 O ( 0.000000, 0.000000, -0.031955) 43 O ( 0.000000, 0.000000, -0.029725) 44 O ( 0.000000, 0.000000, -0.029757) 45 O ( 0.000000, 0.000000, -0.163796) 46 Ru ( 0.000000, 0.000000, 0.048256) 47 Ru ( 0.000000, 0.000000, 0.462487) 48 Ru ( 0.000000, 0.000000, 0.014697) 49 Ru ( 0.000000, 0.000000, -0.043283) 50 Ru ( 0.000000, 0.000000, 0.092051) 51 Ru ( 0.000000, 0.000000, 0.062636) 52 Ru ( 0.000000, 0.000000, 0.042704) 53 Ru ( 0.000000, 0.000000, -1.127570) 54 Ru ( 0.000000, 0.000000, 0.048421) 55 Ru ( 0.000000, 0.000000, -0.692801) 56 Ru ( 0.000000, 0.000000, 0.014572) 57 Ru ( 0.000000, 0.000000, 0.004303) 58 Ru ( 0.000000, 0.000000, 0.091354) 59 Ru ( 0.000000, 0.000000, 0.190931) 60 Ru ( 0.000000, 0.000000, 0.042695) 61 Ru ( 0.000000, 0.000000, 0.248695) 62 Ru ( 0.000000, 0.000000, 0.458626) 63 Ru ( 0.000000, 0.000000, -0.692762) 64 Ru ( 0.000000, 0.000000, 0.084384) 65 Ru ( 0.000000, 0.000000, 0.004159) 66 Ru ( 0.000000, 0.000000, -0.156680) 67 Ru ( 0.000000, 0.000000, 0.191389) 68 Ru ( 0.000000, 0.000000, 0.246354) 69 O ( 0.000000, 0.000000, 0.036077) 70 O ( 0.000000, 0.000000, 0.035876) 71 Ni ( 0.000000, 0.000000, -1.145819) 72 O ( 0.000000, 0.000000, -0.020709) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +399.176348 Potential: -556.767459 External: +0.000000 XC: -384.032447 Entropy (-ST): -0.367525 Local: +22.825060 -------------------------- Free energy: -519.166023 Extrapolated: -518.982261 Dipole-layer corrected work functions: 5.662241, 6.233408 eV Spin contamination: 3.006766 electrons Fermi level: -5.94782 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.93397 0.14373 -6.11510 0.32199 0 338 -5.90419 0.09824 -6.06729 0.30534 0 339 -5.88110 0.06947 -5.95514 0.17885 0 340 -5.81307 0.02109 -5.92927 0.13610 1 337 -5.97250 0.20698 -6.06900 0.30620 1 338 -5.95041 0.17098 -6.02399 0.27367 1 339 -5.88625 0.07530 -5.93659 0.14803 1 340 -5.75885 0.00744 -5.92414 0.12791 No gap Forces in eV/Ang: 0 O 0.00037 -0.03777 -0.32531 1 O 0.00027 0.02461 0.46992 2 O -0.50719 0.00006 -0.69093 3 O 0.50685 -0.00010 -0.69105 4 O 0.00015 -0.04313 0.01720 5 O 0.00395 0.14944 0.18139 6 O 0.02081 -0.00082 -0.08458 7 O -0.02049 -0.00045 -0.08358 8 O -0.00405 -0.15036 -0.05641 9 O -0.00922 -0.02919 0.00438 10 O -0.04166 -0.00251 0.06124 11 O 0.04190 -0.00205 0.06917 12 O -0.00145 0.01464 0.03593 13 O -0.07768 -0.00084 -0.01188 14 O 0.00046 0.03707 -0.32544 15 O 0.00006 -0.02415 0.46995 16 O -0.47871 0.01529 -0.68516 17 O 0.47885 0.01521 -0.68517 18 O 0.00040 0.04445 0.02697 19 O 0.00354 -0.15451 0.17847 20 O -0.01006 0.00748 -0.05347 21 O 0.01025 0.00767 -0.05198 22 O -0.00468 0.15451 -0.05178 23 O -0.00988 0.03353 0.00879 24 O -0.03177 0.01598 -0.00429 25 O 0.01133 0.01529 0.00763 26 O -0.00249 0.00013 0.04146 27 O 0.01256 -0.10599 0.08728 28 O -0.00998 -0.11058 0.15182 29 O 0.00013 -0.00017 -0.29315 30 O -0.00016 0.00012 0.58044 31 O -0.47890 -0.01521 -0.68516 32 O 0.47883 -0.01530 -0.68522 33 O -0.00296 -0.00844 0.11656 34 O 0.00654 -0.00132 0.08403 35 O -0.01009 -0.00788 -0.05369 36 O 0.01039 -0.00851 -0.05259 37 O 0.00788 -0.00094 0.10104 38 O -0.00098 -0.00668 0.04713 39 O -0.03076 -0.01967 -0.00682 40 O 0.01240 -0.01924 0.00548 41 O 0.00900 0.09470 0.07883 42 O -0.00728 0.08124 0.13341 43 O 0.00037 -0.04573 1.45168 44 O -0.00006 0.04583 1.45152 45 O 0.00003 0.00014 1.39476 46 Ru 0.00008 0.00723 1.67183 47 Ru 0.00015 0.00007 -2.33937 48 Ru -0.00045 0.05186 0.33795 49 Ru -0.00184 -0.00005 -0.40151 50 Ru -0.00148 0.01248 -0.04986 51 Ru 0.00061 -0.00517 -0.04652 52 Ru 0.00064 0.00918 0.04990 53 Ru 0.00114 0.00114 0.14022 54 Ru 0.00019 -0.00724 1.67177 55 Ru -0.00008 -0.02774 -2.47023 56 Ru 0.00011 -0.05467 0.33527 57 Ru -0.00222 0.04185 -0.40419 58 Ru -0.00130 -0.01374 -0.04849 59 Ru -0.00246 -0.03001 0.05708 60 Ru 0.00251 -0.00387 0.04745 61 Ru -0.00074 -0.03854 -0.04133 62 Ru 0.00007 -0.00001 1.59604 63 Ru -0.00017 0.02753 -2.47009 64 Ru 0.00071 0.00004 0.29537 65 Ru -0.00238 -0.04051 -0.40333 66 Ru -0.00389 -0.00109 0.02279 67 Ru -0.00251 0.03498 0.05937 68 Ru -0.00189 0.03931 -0.04591 69 O 0.01224 -0.06443 0.06727 70 O 0.04580 0.06721 0.07199 71 Ni 0.00078 0.00481 0.02328 72 O 0.07128 -0.00250 -0.00480 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197789 0.000017 20.167283 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.002570 -0.013981 23.330333 ( 0.0000, 0.0000, 0.0000) 9 O 3.199478 -0.027105 22.748508 ( 0.0000, 0.0000, 0.0000) 10 O 1.251092 1.553174 21.418137 ( 0.0000, 0.0000, 0.0000) 11 O 5.145290 1.552790 21.417699 ( 0.0000, 0.0000, 0.0000) 12 O 0.001311 0.035832 25.778154 ( 0.0000, 0.0000, 0.0000) 13 O 4.404373 1.549926 24.641392 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.198043 3.107600 20.168057 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.003403 3.119334 23.330201 ( 0.0000, 0.0000, 0.0000) 23 O 3.199546 3.134381 22.748567 ( 0.0000, 0.0000, 0.0000) 24 O 1.235433 4.667490 21.406465 ( 0.0000, 0.0000, 0.0000) 25 O 5.159842 4.667742 21.405270 ( 0.0000, 0.0000, 0.0000) 26 O 0.000488 3.070565 25.778785 ( 0.0000, 0.0000, 0.0000) 27 O 4.452479 4.683864 24.732378 ( 0.0000, 0.0000, 0.0000) 28 O 1.941585 4.683741 24.729179 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197750 6.216431 20.171998 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002785 6.216008 23.390685 ( 0.0000, 0.0000, 0.0000) 38 O 3.198872 6.216149 22.554137 ( 0.0000, 0.0000, 0.0000) 39 O 1.235579 7.765379 21.406297 ( 0.0000, 0.0000, 0.0000) 40 O 5.159870 7.765317 21.405454 ( 0.0000, 0.0000, 0.0000) 41 O 4.451735 7.746711 24.733436 ( 0.0000, 0.0000, 0.0000) 42 O 1.941435 7.742529 24.728400 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000508 -0.004184 21.387466 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198351 1.553044 21.476948 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194811 -0.042095 24.897362 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001764 1.552531 24.705223 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000442 3.111222 21.387181 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198692 4.628534 21.438261 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195076 3.145438 24.897054 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.001479 4.609098 24.592695 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000494 6.216600 21.410497 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198399 7.805598 21.438583 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000994 7.821464 24.592901 ( 0.0000, 0.0000, 0.0000) 69 O 3.188510 3.062783 26.584242 ( 0.0000, 0.0000, 0.0000) 70 O 3.177382 0.045472 26.584597 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197738 6.214992 24.475698 ( 0.0000, 0.0000, 1.1000) 72 O 1.985470 1.553235 24.629356 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 20:24:51 -1.99 +inf -519.417803 3 1 -1.9882 iter: 2 20:25:45 -2.45 -2.30 -522.919184 3 1 -1.3534 iter: 3 20:26:40 -2.85 -1.76 -519.007910 3 1 -2.2613 iter: 4 20:27:34 -3.62 -2.87 -518.997548 3 1 -2.3270 iter: 5 20:28:29 -4.01 -2.94 -518.987958 3 1 -2.5155 iter: 6 20:29:23 -4.31 -3.10 -518.988181 2 1 -2.6034 iter: 7 20:30:18 -4.62 -3.15 -518.989956 2 1 -2.6986 iter: 8 20:31:12 -4.70 -3.19 -518.987951 2 1 -2.4886 iter: 9 20:32:06 -4.93 -3.12 -518.985187 3 1 -2.5290 iter: 10 20:33:01 -5.34 -3.22 -518.985266 2 1 -2.5921 iter: 11 20:33:56 -5.50 -3.32 -518.984070 2 1 -2.5521 iter: 12 20:34:50 -5.32 -3.35 -518.984249 3 1 -2.4750 iter: 13 20:35:44 -5.17 -3.30 -518.983711 2 1 -2.5287 iter: 14 20:36:38 -5.27 -3.45 -518.984072 1 1 -2.5349 iter: 15 20:37:33 -5.60 -3.44 -518.985431 2 1 -2.6007 iter: 16 20:38:27 -5.41 -3.51 -518.982705 2 1 -2.4834 iter: 17 20:39:22 -5.43 -3.61 -518.981460 2 1 -2.3949 iter: 18 20:40:16 -6.01 -3.62 -518.981632 2 1 -2.3893 iter: 19 20:41:10 -6.54 -3.63 -518.981722 2 1 -2.4311 iter: 20 20:42:05 -6.07 -3.64 -518.981988 2 1 -2.3828 iter: 21 20:42:59 -5.84 -3.67 -518.982670 2 1 -2.3776 iter: 22 20:43:53 -5.54 -3.65 -518.983728 2 1 -2.3824 iter: 23 20:44:48 -5.24 -3.61 -518.985252 2 1 -2.4159 iter: 24 20:45:42 -5.39 -3.51 -518.983362 2 1 -2.3847 iter: 25 20:46:37 -4.84 -3.57 -518.980485 2 1 -2.3447 iter: 26 20:47:31 -5.85 -3.60 -518.981113 2 1 -2.3617 iter: 27 20:48:25 -6.01 -3.62 -518.981495 2 1 -2.3907 iter: 28 20:49:20 -6.06 -3.57 -518.981172 2 1 -2.3724 iter: 29 20:50:14 -5.92 -3.68 -518.981717 2 1 -2.4007 iter: 30 20:51:09 -5.65 -3.74 -518.981244 2 1 -2.3467 iter: 31 20:52:03 -5.99 -3.67 -518.981484 2 1 -2.3598 iter: 32 20:52:58 -5.74 -3.74 -518.983011 2 1 -2.4082 iter: 33 20:53:52 -5.55 -3.66 -518.980925 2 1 -2.3220 iter: 34 20:54:46 -5.84 -3.77 -518.981216 2 1 -2.2921 iter: 35 20:55:41 -6.11 -3.65 -518.981211 2 1 -2.2749 iter: 36 20:56:35 -6.51 -3.77 -518.981440 2 1 -2.2901 iter: 37 20:57:30 -5.86 -3.74 -518.981854 2 1 -2.2024 iter: 38 20:58:24 -5.42 -3.72 -518.981867 2 1 -2.3834 iter: 39 20:59:18 -5.63 -3.68 -518.982305 2 1 -2.3077 iter: 40 21:00:13 -5.85 -3.55 -518.982108 2 1 -2.2992 iter: 41 21:01:07 -6.26 -3.75 -518.981953 2 1 -2.3140 iter: 42 21:02:01 -6.12 -3.79 -518.982157 2 1 -2.3195 iter: 43 21:02:56 -5.99 -3.80 -518.982480 2 1 -2.3205 iter: 44 21:03:50 -6.20 -3.72 -518.982647 2 1 -2.3353 iter: 45 21:04:45 -7.07 -3.80 -518.982575 2 1 -2.3319 iter: 46 21:05:39 -6.74 -3.81 -518.982308 2 1 -2.2982 iter: 47 21:06:33 -6.78 -3.87 -518.982403 2 1 -2.2799 iter: 48 21:07:27 -6.62 -3.86 -518.982639 2 1 -2.2606 iter: 49 21:08:22 -6.84 -3.83 -518.982821 2 1 -2.2863 iter: 50 21:09:17 -6.41 -3.78 -518.982957 2 1 -2.2338 iter: 51 21:10:11 -6.47 -3.80 -518.982905 2 1 -2.2340 iter: 52 21:11:06 -6.39 -3.75 -518.983100 2 1 -2.2036 iter: 53 21:12:00 -6.47 -3.68 -518.982824 2 1 -2.2471 iter: 54 21:12:54 -6.29 -3.83 -518.982881 2 1 -2.2545 iter: 55 21:13:49 -6.02 -3.93 -518.982887 2 1 -2.2579 iter: 56 21:14:44 -6.23 -4.13 -518.983046 2 1 -2.2601 Converged after 56 iterations. Dipole moment: (-56.616186, -47.912828, -0.175807) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -2.258049) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009579) 1 O ( 0.000000, 0.000000, -0.013121) 2 O ( 0.000000, 0.000000, 0.008147) 3 O ( 0.000000, 0.000000, 0.008134) 4 O ( 0.000000, 0.000000, 0.018151) 5 O ( 0.000000, 0.000000, -0.004883) 6 O ( 0.000000, 0.000000, -0.001725) 7 O ( 0.000000, 0.000000, -0.001750) 8 O ( 0.000000, 0.000000, 0.003335) 9 O ( 0.000000, 0.000000, 0.008370) 10 O ( 0.000000, 0.000000, 0.001684) 11 O ( 0.000000, 0.000000, 0.001825) 12 O ( 0.000000, 0.000000, -0.162016) 13 O ( 0.000000, 0.000000, -0.020539) 14 O ( 0.000000, 0.000000, 0.009558) 15 O ( 0.000000, 0.000000, -0.013058) 16 O ( 0.000000, 0.000000, 0.019812) 17 O ( 0.000000, 0.000000, 0.019806) 18 O ( 0.000000, 0.000000, 0.017858) 19 O ( 0.000000, 0.000000, -0.004901) 20 O ( 0.000000, 0.000000, 0.001160) 21 O ( 0.000000, 0.000000, 0.001143) 22 O ( 0.000000, 0.000000, 0.003363) 23 O ( 0.000000, 0.000000, 0.008341) 24 O ( 0.000000, 0.000000, -0.001501) 25 O ( 0.000000, 0.000000, -0.001363) 26 O ( 0.000000, 0.000000, -0.161324) 27 O ( 0.000000, 0.000000, -0.030439) 28 O ( 0.000000, 0.000000, -0.030738) 29 O ( 0.000000, 0.000000, 0.020427) 30 O ( 0.000000, 0.000000, -0.012818) 31 O ( 0.000000, 0.000000, 0.019789) 32 O ( 0.000000, 0.000000, 0.019800) 33 O ( 0.000000, 0.000000, 0.012850) 34 O ( 0.000000, 0.000000, -0.002262) 35 O ( 0.000000, 0.000000, 0.001152) 36 O ( 0.000000, 0.000000, 0.001129) 37 O ( 0.000000, 0.000000, 0.001702) 38 O ( 0.000000, 0.000000, -0.029008) 39 O ( 0.000000, 0.000000, -0.001459) 40 O ( 0.000000, 0.000000, -0.001351) 41 O ( 0.000000, 0.000000, -0.030830) 42 O ( 0.000000, 0.000000, -0.030817) 43 O ( 0.000000, 0.000000, -0.041653) 44 O ( 0.000000, 0.000000, -0.041674) 45 O ( 0.000000, 0.000000, -0.164055) 46 Ru ( 0.000000, 0.000000, 0.097863) 47 Ru ( 0.000000, 0.000000, 0.379248) 48 Ru ( 0.000000, 0.000000, 0.015140) 49 Ru ( 0.000000, 0.000000, -0.048124) 50 Ru ( 0.000000, 0.000000, 0.089987) 51 Ru ( 0.000000, 0.000000, 0.050374) 52 Ru ( 0.000000, 0.000000, 0.040773) 53 Ru ( 0.000000, 0.000000, -1.183280) 54 Ru ( 0.000000, 0.000000, 0.098121) 55 Ru ( 0.000000, 0.000000, -0.690130) 56 Ru ( 0.000000, 0.000000, 0.015426) 57 Ru ( 0.000000, 0.000000, 0.008732) 58 Ru ( 0.000000, 0.000000, 0.090006) 59 Ru ( 0.000000, 0.000000, 0.213258) 60 Ru ( 0.000000, 0.000000, 0.040668) 61 Ru ( 0.000000, 0.000000, 0.278112) 62 Ru ( 0.000000, 0.000000, 0.458667) 63 Ru ( 0.000000, 0.000000, -0.690352) 64 Ru ( 0.000000, 0.000000, 0.087349) 65 Ru ( 0.000000, 0.000000, 0.008501) 66 Ru ( 0.000000, 0.000000, -0.190860) 67 Ru ( 0.000000, 0.000000, 0.215883) 68 Ru ( 0.000000, 0.000000, 0.277103) 69 O ( 0.000000, 0.000000, 0.034837) 70 O ( 0.000000, 0.000000, 0.034876) 71 Ni ( 0.000000, 0.000000, -1.154965) 72 O ( 0.000000, 0.000000, -0.020919) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +400.826175 Potential: -558.042792 External: +0.000000 XC: -384.369988 Entropy (-ST): -0.366203 Local: +22.786661 -------------------------- Free energy: -519.166148 Extrapolated: -518.983046 Dipole-layer corrected work functions: 5.663820, 6.197204 eV Spin contamination: 3.141108 electrons Fermi level: -5.93051 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.90860 0.13073 -6.09548 0.32147 0 338 -5.88913 0.10138 -6.04326 0.30169 0 339 -5.86826 0.07452 -5.94643 0.19297 0 340 -5.79487 0.02074 -5.91166 0.13562 1 337 -5.95446 0.20584 -6.04990 0.30530 1 338 -5.92953 0.16504 -6.00633 0.27333 1 339 -5.87204 0.07899 -5.93364 0.17188 1 340 -5.74085 0.00734 -5.89764 0.11377 No gap Forces in eV/Ang: 0 O 0.00028 -0.04500 -0.33223 1 O 0.00024 0.01584 0.47300 2 O -0.48667 0.00008 -0.69198 3 O 0.48628 -0.00007 -0.69213 4 O 0.00028 0.06557 -0.03863 5 O 0.00304 0.17935 0.11971 6 O 0.01838 0.00015 -0.06822 7 O -0.01794 0.00053 -0.06747 8 O -0.00379 0.14696 0.04476 9 O -0.00884 0.03984 0.01245 10 O 0.06288 -0.00138 -0.05431 11 O -0.06470 -0.00104 -0.05278 12 O -0.00364 0.02905 0.15146 13 O 0.17169 0.01339 0.02528 14 O 0.00035 0.04383 -0.33235 15 O 0.00006 -0.01528 0.47196 16 O -0.48451 0.00746 -0.68336 17 O 0.48476 0.00739 -0.68341 18 O 0.00054 -0.06720 -0.04491 19 O 0.00270 -0.18489 0.11809 20 O -0.01374 0.01867 -0.05151 21 O 0.01385 0.01859 -0.05038 22 O -0.00374 -0.16197 0.02875 23 O -0.00764 -0.04588 -0.00189 24 O 0.05537 -0.00432 -0.01944 25 O -0.03344 -0.00681 -0.01516 26 O -0.00608 -0.04702 0.14532 27 O 0.01609 0.04897 0.04268 28 O -0.03199 0.06304 0.03503 29 O 0.00009 -0.00021 -0.29462 30 O 0.00011 -0.00007 0.60860 31 O -0.48471 -0.00742 -0.68354 32 O 0.48475 -0.00750 -0.68363 33 O -0.00002 0.00529 -0.12737 34 O 0.00340 -0.00289 0.08827 35 O -0.01338 -0.02046 -0.05111 36 O 0.01358 -0.02075 -0.05032 37 O 0.02048 -0.00466 -0.11401 38 O -0.00805 0.01196 0.04086 39 O 0.05271 0.00904 -0.01764 40 O -0.03590 0.01047 -0.01479 41 O 0.02216 -0.01787 0.04630 42 O -0.03016 -0.02274 0.03581 43 O 0.00031 -0.08885 1.46434 44 O -0.00000 0.08928 1.46396 45 O 0.00002 0.00010 1.37718 46 Ru 0.00006 0.00262 1.66429 47 Ru 0.00032 0.00019 -2.30904 48 Ru -0.00057 0.02529 0.29963 49 Ru -0.00213 0.00021 -0.44326 50 Ru -0.00897 -0.14057 0.13807 51 Ru -0.00250 0.01253 0.17971 52 Ru 0.00365 0.07388 -0.11793 53 Ru -0.01191 0.01205 -0.31598 54 Ru 0.00015 -0.00264 1.66414 55 Ru -0.00028 -0.02892 -2.48892 56 Ru -0.00006 -0.02906 0.30599 57 Ru -0.00150 0.06180 -0.42006 58 Ru -0.01004 0.13360 0.14349 59 Ru -0.01293 0.17384 0.07705 60 Ru 0.00406 -0.09639 -0.13077 61 Ru 0.01191 0.02211 0.09781 62 Ru 0.00005 0.00007 1.61796 63 Ru -0.00029 0.02861 -2.48995 64 Ru -0.00015 -0.00099 0.39503 65 Ru -0.00162 -0.05999 -0.41996 66 Ru -0.01353 -0.00073 0.02276 67 Ru -0.01035 -0.20184 0.06655 68 Ru 0.00850 -0.02705 0.08966 69 O -0.00191 -0.07287 0.27877 70 O 0.03198 0.07889 0.27065 71 Ni -0.00348 -0.01881 0.05655 72 O -0.14652 0.00297 0.01420 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197787 0.001961 20.166476 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.002470 -0.008366 23.332498 ( 0.0000, 0.0000, 0.0000) 9 O 3.199682 -0.026050 22.748273 ( 0.0000, 0.0000, 0.0000) 10 O 1.252824 1.553237 21.415739 ( 0.0000, 0.0000, 0.0000) 11 O 5.143531 1.552842 21.415076 ( 0.0000, 0.0000, 0.0000) 12 O 0.001320 0.035838 25.778264 ( 0.0000, 0.0000, 0.0000) 13 O 4.408172 1.550061 24.642056 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.198035 3.105606 20.166888 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.003281 3.113489 23.332083 ( 0.0000, 0.0000, 0.0000) 23 O 3.199777 3.133144 22.748092 ( 0.0000, 0.0000, 0.0000) 24 O 1.236895 4.666996 21.406402 ( 0.0000, 0.0000, 0.0000) 25 O 5.159177 4.667248 21.404878 ( 0.0000, 0.0000, 0.0000) 26 O 0.000508 3.069962 25.778675 ( 0.0000, 0.0000, 0.0000) 27 O 4.452351 4.687341 24.730057 ( 0.0000, 0.0000, 0.0000) 28 O 1.941491 4.687483 24.724814 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197841 6.216722 20.167223 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002827 6.216000 23.386621 ( 0.0000, 0.0000, 0.0000) 38 O 3.198822 6.216448 22.553085 ( 0.0000, 0.0000, 0.0000) 39 O 1.236989 7.766028 21.406327 ( 0.0000, 0.0000, 0.0000) 40 O 5.159149 7.765964 21.405131 ( 0.0000, 0.0000, 0.0000) 41 O 4.451773 7.743812 24.731407 ( 0.0000, 0.0000, 0.0000) 42 O 1.941270 7.739995 24.724623 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000474 -0.006020 21.390630 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198304 1.553348 21.480441 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194824 -0.041794 24.893986 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001909 1.552599 24.697262 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000391 3.113032 21.390355 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198659 4.631274 21.437134 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195023 3.144758 24.893626 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.001340 4.610507 24.594836 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000506 6.216638 21.409905 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198391 7.802420 21.437281 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000849 7.819969 24.595117 ( 0.0000, 0.0000, 0.0000) 69 O 3.188117 3.064150 26.584878 ( 0.0000, 0.0000, 0.0000) 70 O 3.176265 0.044076 26.585005 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197681 6.214673 24.475577 ( 0.0000, 0.0000, 1.1000) 72 O 1.982061 1.553323 24.629706 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 21:17:07 -2.73 +inf -519.952302 3 1 -1.5055 iter: 2 21:18:02 -2.36 -2.13 -529.356149 3 1 -2.0700 iter: 3 21:18:56 -2.58 -1.57 -518.994128 3 1 -2.2106 iter: 4 21:19:50 -3.40 -2.96 -518.995374 3 1 -2.3824 iter: 5 21:20:45 -3.80 -3.06 -518.997948 2 1 -2.6824 iter: 6 21:21:40 -4.26 -3.23 -518.998843 3 1 -2.8051 iter: 7 21:22:34 -4.68 -3.27 -518.994943 2 1 -2.7113 iter: 8 21:23:29 -4.90 -3.35 -518.989175 2 1 -2.6544 iter: 9 21:24:23 -4.96 -3.39 -518.998029 2 1 -2.8520 iter: 10 21:25:18 -4.81 -3.42 -518.987668 2 1 -2.5973 iter: 11 21:26:12 -4.42 -3.39 -518.983117 2 1 -2.2429 iter: 12 21:27:07 -5.02 -3.29 -518.984469 2 1 -2.3603 iter: 13 21:28:01 -4.92 -3.39 -518.991106 3 1 -2.5436 iter: 14 21:28:56 -4.78 -3.22 -518.984045 2 1 -2.2539 iter: 15 21:29:50 -5.10 -3.37 -518.986182 2 1 -2.2122 iter: 16 21:30:45 -5.25 -3.32 -518.986008 2 1 -2.1696 iter: 17 21:31:39 -4.99 -3.42 -518.983226 2 1 -2.3890 iter: 18 21:32:34 -5.04 -3.35 -518.985351 2 1 -2.2715 iter: 19 21:33:29 -4.91 -3.42 -518.992494 3 1 -2.2599 iter: 20 21:34:23 -5.10 -3.20 -518.984421 2 1 -2.3283 iter: 21 21:35:18 -5.38 -3.49 -518.985462 2 1 -2.3878 iter: 22 21:36:13 -5.86 -3.48 -518.984718 2 1 -2.3333 iter: 23 21:37:07 -5.64 -3.62 -518.986730 3 1 -2.3410 iter: 24 21:38:02 -5.45 -3.49 -518.984536 2 1 -2.3771 iter: 25 21:38:56 -5.62 -3.55 -518.985685 2 1 -2.3975 iter: 26 21:39:51 -4.84 -3.66 -518.990025 3 1 -2.4765 iter: 27 21:40:45 -5.83 -3.60 -518.989354 2 1 -2.4848 iter: 28 21:41:40 -5.17 -3.66 -518.991673 2 1 -2.4757 iter: 29 21:42:34 -4.96 -3.50 -518.993031 2 1 -2.4694 iter: 30 21:43:28 -4.92 -3.43 -518.997684 3 1 -2.4704 iter: 31 21:44:23 -5.23 -3.29 -518.994253 3 1 -2.4826 iter: 32 21:45:17 -5.66 -3.40 -518.995825 3 1 -2.4747 iter: 33 21:46:12 -5.54 -3.33 -518.997476 2 1 -2.4663 iter: 34 21:47:06 -5.48 -3.29 -518.995015 3 1 -2.5033 iter: 35 21:48:01 -5.38 -3.39 -518.995762 3 1 -2.4582 iter: 36 21:48:55 -5.30 -3.33 -519.005127 3 1 -2.4704 iter: 37 21:49:50 -5.47 -3.15 -518.998417 3 1 -2.4806 iter: 38 21:50:44 -5.07 -3.28 -518.993090 2 1 -2.4999 iter: 39 21:51:39 -4.95 -3.41 -518.992065 2 1 -2.4651 iter: 40 21:52:33 -5.71 -3.33 -518.991279 2 1 -2.4762 iter: 41 21:53:28 -5.78 -3.46 -518.990872 2 1 -2.4404 iter: 42 21:54:23 -5.66 -3.48 -518.990418 2 1 -2.4565 iter: 43 21:55:17 -5.52 -3.55 -518.990390 2 1 -2.4401 iter: 44 21:56:12 -5.78 -3.59 -518.990543 2 1 -2.4002 iter: 45 21:57:06 -6.26 -3.58 -518.990488 2 1 -2.4186 iter: 46 21:58:01 -6.15 -3.63 -518.990513 2 1 -2.4206 iter: 47 21:58:55 -6.22 -3.69 -518.990620 2 1 -2.4100 iter: 48 21:59:49 -5.90 -3.72 -518.990729 2 1 -2.4043 iter: 49 22:00:44 -6.40 -3.75 -518.990794 2 1 -2.4040 iter: 50 22:01:39 -6.06 -3.74 -518.990525 2 1 -2.3880 iter: 51 22:02:33 -6.40 -3.86 -518.990545 2 1 -2.3970 iter: 52 22:03:27 -6.56 -3.92 -518.990521 2 1 -2.3753 iter: 53 22:04:22 -6.48 -3.93 -518.990459 2 1 -2.3382 iter: 54 22:05:16 -6.46 -3.85 -518.990563 2 1 -2.4009 iter: 55 22:06:11 -6.52 -3.97 -518.990630 2 1 -2.3787 iter: 56 22:07:05 -6.83 -3.94 -518.990773 2 1 -2.3979 iter: 57 22:08:00 -6.53 -3.94 -518.990569 2 1 -2.3413 iter: 58 22:08:54 -6.21 -3.91 -518.990609 2 1 -2.3009 iter: 59 22:09:49 -6.19 -3.88 -518.990658 2 1 -2.2707 iter: 60 22:10:43 -6.87 -3.86 -518.990700 2 1 -2.2970 iter: 61 22:11:38 -6.52 -3.83 -518.990967 2 1 -2.2557 iter: 62 22:12:32 -6.13 -3.71 -518.990931 2 1 -2.3395 iter: 63 22:13:27 -5.90 -3.78 -518.990881 2 1 -2.2536 iter: 64 22:14:21 -5.92 -3.76 -518.990933 2 1 -2.2300 iter: 65 22:15:15 -6.32 -3.75 -518.990924 2 1 -2.2341 iter: 66 22:16:10 -6.11 -3.71 -518.990837 2 1 -2.2271 iter: 67 22:17:04 -6.25 -3.75 -518.990684 2 1 -2.2419 iter: 68 22:17:59 -6.47 -3.83 -518.990665 2 1 -2.2528 iter: 69 22:18:53 -6.28 -3.88 -518.990796 2 1 -2.2538 iter: 70 22:19:49 -6.43 -3.91 -518.990682 2 1 -2.2693 iter: 71 22:20:44 -6.33 -3.99 -518.990756 2 1 -2.2843 iter: 72 22:21:38 -6.35 -4.24 -518.990667 2 1 -2.2841 Converged after 72 iterations. Dipole moment: (-56.630092, -48.474748, -0.185542) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -2.259124) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009459) 1 O ( 0.000000, 0.000000, -0.013597) 2 O ( 0.000000, 0.000000, 0.008711) 3 O ( 0.000000, 0.000000, 0.008700) 4 O ( 0.000000, 0.000000, 0.017769) 5 O ( 0.000000, 0.000000, -0.005195) 6 O ( 0.000000, 0.000000, -0.001789) 7 O ( 0.000000, 0.000000, -0.001799) 8 O ( 0.000000, 0.000000, 0.003912) 9 O ( 0.000000, 0.000000, 0.007756) 10 O ( 0.000000, 0.000000, 0.001830) 11 O ( 0.000000, 0.000000, 0.001968) 12 O ( 0.000000, 0.000000, -0.160442) 13 O ( 0.000000, 0.000000, -0.020636) 14 O ( 0.000000, 0.000000, 0.009431) 15 O ( 0.000000, 0.000000, -0.013558) 16 O ( 0.000000, 0.000000, 0.020418) 17 O ( 0.000000, 0.000000, 0.020411) 18 O ( 0.000000, 0.000000, 0.017603) 19 O ( 0.000000, 0.000000, -0.005194) 20 O ( 0.000000, 0.000000, 0.001195) 21 O ( 0.000000, 0.000000, 0.001184) 22 O ( 0.000000, 0.000000, 0.003854) 23 O ( 0.000000, 0.000000, 0.007710) 24 O ( 0.000000, 0.000000, -0.000989) 25 O ( 0.000000, 0.000000, -0.000885) 26 O ( 0.000000, 0.000000, -0.159819) 27 O ( 0.000000, 0.000000, -0.031022) 28 O ( 0.000000, 0.000000, -0.031288) 29 O ( 0.000000, 0.000000, 0.020580) 30 O ( 0.000000, 0.000000, -0.013084) 31 O ( 0.000000, 0.000000, 0.020404) 32 O ( 0.000000, 0.000000, 0.020417) 33 O ( 0.000000, 0.000000, 0.012534) 34 O ( 0.000000, 0.000000, -0.002097) 35 O ( 0.000000, 0.000000, 0.001189) 36 O ( 0.000000, 0.000000, 0.001171) 37 O ( 0.000000, 0.000000, 0.000091) 38 O ( 0.000000, 0.000000, -0.029813) 39 O ( 0.000000, 0.000000, -0.000958) 40 O ( 0.000000, 0.000000, -0.000882) 41 O ( 0.000000, 0.000000, -0.031261) 42 O ( 0.000000, 0.000000, -0.031226) 43 O ( 0.000000, 0.000000, -0.046010) 44 O ( 0.000000, 0.000000, -0.046042) 45 O ( 0.000000, 0.000000, -0.163740) 46 Ru ( 0.000000, 0.000000, 0.106603) 47 Ru ( 0.000000, 0.000000, 0.339209) 48 Ru ( 0.000000, 0.000000, 0.017605) 49 Ru ( 0.000000, 0.000000, -0.050731) 50 Ru ( 0.000000, 0.000000, 0.093177) 51 Ru ( 0.000000, 0.000000, 0.052426) 52 Ru ( 0.000000, 0.000000, 0.042182) 53 Ru ( 0.000000, 0.000000, -1.166104) 54 Ru ( 0.000000, 0.000000, 0.106702) 55 Ru ( 0.000000, 0.000000, -0.679327) 56 Ru ( 0.000000, 0.000000, 0.017769) 57 Ru ( 0.000000, 0.000000, 0.004762) 58 Ru ( 0.000000, 0.000000, 0.092997) 59 Ru ( 0.000000, 0.000000, 0.203390) 60 Ru ( 0.000000, 0.000000, 0.042262) 61 Ru ( 0.000000, 0.000000, 0.270402) 62 Ru ( 0.000000, 0.000000, 0.463629) 63 Ru ( 0.000000, 0.000000, -0.679278) 64 Ru ( 0.000000, 0.000000, 0.088700) 65 Ru ( 0.000000, 0.000000, 0.004596) 66 Ru ( 0.000000, 0.000000, -0.178705) 67 Ru ( 0.000000, 0.000000, 0.205324) 68 Ru ( 0.000000, 0.000000, 0.268983) 69 O ( 0.000000, 0.000000, 0.036075) 70 O ( 0.000000, 0.000000, 0.035897) 71 Ni ( 0.000000, 0.000000, -1.152678) 72 O ( 0.000000, 0.000000, -0.021025) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +399.886789 Potential: -557.356642 External: +0.000000 XC: -384.131730 Entropy (-ST): -0.366121 Local: +22.793976 -------------------------- Free energy: -519.173727 Extrapolated: -518.990667 Dipole-layer corrected work functions: 5.661226, 6.224144 eV Spin contamination: 3.096297 electrons Fermi level: -5.94269 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.92019 0.12980 -6.10822 0.32160 0 338 -5.89817 0.09701 -6.05668 0.30240 0 339 -5.88251 0.07696 -5.95353 0.18468 0 340 -5.80657 0.02056 -5.92861 0.14336 1 337 -5.96654 0.20569 -6.06179 0.30515 1 338 -5.94009 0.16234 -6.01748 0.27232 1 339 -5.88306 0.07761 -5.95288 0.18359 1 340 -5.75371 0.00744 -5.90942 0.11319 No gap Forces in eV/Ang: 0 O 0.00028 -0.04379 -0.32857 1 O 0.00023 0.01528 0.45278 2 O -0.48672 0.00007 -0.68728 3 O 0.48636 -0.00008 -0.68741 4 O 0.00030 0.02015 -0.01072 5 O 0.00334 0.16592 0.13992 6 O 0.01884 -0.00026 -0.07531 7 O -0.01846 0.00011 -0.07451 8 O -0.00215 0.07857 0.01618 9 O -0.00689 0.02250 0.02174 10 O 0.02131 -0.00127 -0.01662 11 O -0.02344 -0.00084 -0.01298 12 O -0.00316 0.02169 0.07539 13 O 0.06723 0.00812 0.00868 14 O 0.00037 0.04283 -0.32865 15 O 0.00002 -0.01481 0.45224 16 O -0.49361 0.01051 -0.67874 17 O 0.49383 0.01044 -0.67878 18 O 0.00031 -0.02168 -0.01338 19 O 0.00296 -0.17140 0.13795 20 O -0.01168 0.01412 -0.05287 21 O 0.01182 0.01411 -0.05158 22 O 0.00001 -0.07977 0.01021 23 O -0.00621 -0.02546 0.01390 24 O 0.02123 0.00092 -0.00597 25 O -0.01498 -0.00071 -0.00047 26 O -0.00421 -0.02655 0.07550 27 O 0.01018 0.00128 0.04154 28 O -0.01322 0.01094 0.03916 29 O 0.00010 -0.00021 -0.29570 30 O 0.00001 0.00009 0.59404 31 O -0.49377 -0.01046 -0.67884 32 O 0.49378 -0.01053 -0.67892 33 O 0.00005 0.00359 -0.06274 34 O 0.00437 -0.00213 0.08916 35 O -0.01141 -0.01534 -0.05287 36 O 0.01163 -0.01572 -0.05192 37 O 0.01566 -0.00102 -0.05318 38 O -0.00418 0.00549 0.03934 39 O 0.01964 0.00023 -0.00574 40 O -0.01568 0.00126 -0.00092 41 O 0.01350 0.01069 0.04283 42 O -0.01696 -0.00200 0.03790 43 O 0.00032 -0.09762 1.49109 44 O -0.00003 0.09792 1.49086 45 O 0.00002 0.00011 1.41694 46 Ru 0.00006 0.00098 1.66785 47 Ru 0.00028 0.00018 -2.28106 48 Ru -0.00047 0.03352 0.31321 49 Ru -0.00192 0.00023 -0.41738 50 Ru -0.00363 -0.03970 0.03569 51 Ru -0.00219 0.00175 0.05600 52 Ru 0.00480 0.04402 0.05584 53 Ru -0.00363 0.00250 -0.04628 54 Ru 0.00017 -0.00097 1.66778 55 Ru -0.00019 -0.05058 -2.48077 56 Ru 0.00009 -0.03662 0.31550 57 Ru -0.00158 0.05577 -0.41389 58 Ru -0.00386 0.03677 0.03688 59 Ru -0.00573 0.04408 0.04723 60 Ru 0.00368 -0.04814 0.05252 61 Ru 0.00449 -0.01301 0.03196 62 Ru 0.00006 0.00001 1.61111 63 Ru -0.00026 0.05024 -2.48120 64 Ru 0.00010 -0.00078 0.34945 65 Ru -0.00171 -0.05416 -0.41355 66 Ru -0.00539 -0.00080 0.01288 67 Ru -0.00480 -0.05167 0.04458 68 Ru 0.00237 0.00936 0.02650 69 O -0.00199 -0.05400 0.10788 70 O 0.03222 0.06678 0.11095 71 Ni -0.00157 -0.00732 0.04766 72 O -0.05910 -0.00021 0.00587 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197792 0.002427 20.166228 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.002501 -0.006526 23.332923 ( 0.0000, 0.0000, 0.0000) 9 O 3.199579 -0.025539 22.748691 ( 0.0000, 0.0000, 0.0000) 10 O 1.253330 1.553220 21.415294 ( 0.0000, 0.0000, 0.0000) 11 O 5.142986 1.552832 21.414678 ( 0.0000, 0.0000, 0.0000) 12 O 0.001266 0.036166 25.779573 ( 0.0000, 0.0000, 0.0000) 13 O 4.409603 1.550212 24.642231 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.198040 3.105109 20.166570 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.003272 3.111612 23.332387 ( 0.0000, 0.0000, 0.0000) 23 O 3.199689 3.132568 22.748353 ( 0.0000, 0.0000, 0.0000) 24 O 1.237359 4.666968 21.406306 ( 0.0000, 0.0000, 0.0000) 25 O 5.158880 4.667193 21.404855 ( 0.0000, 0.0000, 0.0000) 26 O 0.000438 3.069507 25.779972 ( 0.0000, 0.0000, 0.0000) 27 O 4.452488 4.687654 24.730607 ( 0.0000, 0.0000, 0.0000) 28 O 1.941293 4.687983 24.725166 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197849 6.216810 20.165812 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002564 6.215983 23.385402 ( 0.0000, 0.0000, 0.0000) 38 O 3.198750 6.216566 22.553683 ( 0.0000, 0.0000, 0.0000) 39 O 1.237422 7.766085 21.406242 ( 0.0000, 0.0000, 0.0000) 40 O 5.158837 7.766039 21.405105 ( 0.0000, 0.0000, 0.0000) 41 O 4.451979 7.743752 24.732000 ( 0.0000, 0.0000, 0.0000) 42 O 1.940998 7.739738 24.724993 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000411 -0.006743 21.391337 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198263 1.553387 21.481501 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194910 -0.041002 24.895001 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001977 1.552643 24.696209 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000324 3.113705 21.391081 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198559 4.632109 21.437867 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195086 3.143880 24.894588 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.001258 4.610360 24.595518 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000415 6.216624 21.410100 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198308 7.801440 21.437962 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000803 7.820051 24.595710 ( 0.0000, 0.0000, 0.0000) 69 O 3.188052 3.063316 26.586651 ( 0.0000, 0.0000, 0.0000) 70 O 3.176740 0.045135 26.586823 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197651 6.214529 24.476373 ( 0.0000, 0.0000, 1.1000) 72 O 1.980799 1.553328 24.629812 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 22:24:02 -3.49 +inf -519.562787 3 1 -2.4969 iter: 2 22:24:57 -2.59 -2.23 -524.660538 3 1 -1.8943 iter: 3 22:25:51 -2.76 -1.72 -519.006841 3 1 -2.3756 iter: 4 22:26:46 -3.74 -3.04 -518.995119 3 1 -2.2885 iter: 5 22:27:41 -4.11 -3.32 -518.993818 3 1 -2.1898 iter: 6 22:28:35 -4.54 -3.59 -518.994552 2 1 -2.0708 iter: 7 22:29:29 -5.08 -3.64 -518.993618 2 1 -2.1304 iter: 8 22:30:24 -5.60 -3.69 -518.993392 2 1 -2.1122 iter: 9 22:31:19 -5.61 -3.68 -518.994169 2 1 -2.0438 iter: 10 22:32:13 -6.07 -3.78 -518.994508 2 1 -2.0575 iter: 11 22:33:08 -5.92 -3.73 -518.996305 2 1 -1.9841 iter: 12 22:34:02 -5.09 -3.68 -518.991691 2 1 -2.2516 iter: 13 22:34:57 -5.53 -3.82 -518.991672 2 1 -2.2321 iter: 14 22:35:51 -5.90 -3.80 -518.992236 2 1 -2.2252 iter: 15 22:36:46 -6.15 -3.76 -518.991969 2 1 -2.2000 iter: 16 22:37:41 -6.64 -3.97 -518.992131 2 1 -2.1907 iter: 17 22:38:35 -6.55 -3.98 -518.991983 2 1 -2.1803 iter: 18 22:39:30 -6.41 -3.91 -518.992383 2 1 -2.1487 iter: 19 22:40:24 -7.07 -4.00 -518.992223 2 1 -2.1609 iter: 20 22:41:19 -5.87 -3.99 -518.991640 2 1 -2.2850 iter: 21 22:42:13 -6.27 -3.93 -518.991958 2 1 -2.2267 iter: 22 22:43:08 -6.45 -3.88 -518.991939 2 1 -2.2302 iter: 23 22:44:03 -6.91 -4.05 -518.991957 2 1 -2.2203 Converged after 23 iterations. Dipole moment: (-56.631522, -48.808414, -0.185527) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -2.231853) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.008678) 1 O ( 0.000000, 0.000000, -0.012490) 2 O ( 0.000000, 0.000000, 0.007723) 3 O ( 0.000000, 0.000000, 0.007712) 4 O ( 0.000000, 0.000000, 0.017813) 5 O ( 0.000000, 0.000000, -0.004687) 6 O ( 0.000000, 0.000000, -0.001768) 7 O ( 0.000000, 0.000000, -0.001773) 8 O ( 0.000000, 0.000000, 0.003466) 9 O ( 0.000000, 0.000000, 0.007488) 10 O ( 0.000000, 0.000000, 0.001866) 11 O ( 0.000000, 0.000000, 0.002004) 12 O ( 0.000000, 0.000000, -0.159806) 13 O ( 0.000000, 0.000000, -0.020618) 14 O ( 0.000000, 0.000000, 0.008646) 15 O ( 0.000000, 0.000000, -0.012450) 16 O ( 0.000000, 0.000000, 0.018732) 17 O ( 0.000000, 0.000000, 0.018725) 18 O ( 0.000000, 0.000000, 0.017669) 19 O ( 0.000000, 0.000000, -0.004682) 20 O ( 0.000000, 0.000000, 0.001259) 21 O ( 0.000000, 0.000000, 0.001248) 22 O ( 0.000000, 0.000000, 0.003382) 23 O ( 0.000000, 0.000000, 0.007432) 24 O ( 0.000000, 0.000000, -0.000779) 25 O ( 0.000000, 0.000000, -0.000687) 26 O ( 0.000000, 0.000000, -0.159107) 27 O ( 0.000000, 0.000000, -0.031533) 28 O ( 0.000000, 0.000000, -0.031793) 29 O ( 0.000000, 0.000000, 0.018555) 30 O ( 0.000000, 0.000000, -0.011577) 31 O ( 0.000000, 0.000000, 0.018720) 32 O ( 0.000000, 0.000000, 0.018731) 33 O ( 0.000000, 0.000000, 0.012340) 34 O ( 0.000000, 0.000000, -0.001643) 35 O ( 0.000000, 0.000000, 0.001252) 36 O ( 0.000000, 0.000000, 0.001236) 37 O ( 0.000000, 0.000000, -0.000280) 38 O ( 0.000000, 0.000000, -0.030092) 39 O ( 0.000000, 0.000000, -0.000749) 40 O ( 0.000000, 0.000000, -0.000683) 41 O ( 0.000000, 0.000000, -0.031700) 42 O ( 0.000000, 0.000000, -0.031687) 43 O ( 0.000000, 0.000000, -0.035096) 44 O ( 0.000000, 0.000000, -0.035120) 45 O ( 0.000000, 0.000000, -0.162672) 46 Ru ( 0.000000, 0.000000, 0.089456) 47 Ru ( 0.000000, 0.000000, 0.410120) 48 Ru ( 0.000000, 0.000000, 0.016871) 49 Ru ( 0.000000, 0.000000, -0.047569) 50 Ru ( 0.000000, 0.000000, 0.092238) 51 Ru ( 0.000000, 0.000000, 0.055419) 52 Ru ( 0.000000, 0.000000, 0.043718) 53 Ru ( 0.000000, 0.000000, -1.157275) 54 Ru ( 0.000000, 0.000000, 0.089539) 55 Ru ( 0.000000, 0.000000, -0.679398) 56 Ru ( 0.000000, 0.000000, 0.017050) 57 Ru ( 0.000000, 0.000000, 0.003739) 58 Ru ( 0.000000, 0.000000, 0.092094) 59 Ru ( 0.000000, 0.000000, 0.196669) 60 Ru ( 0.000000, 0.000000, 0.043863) 61 Ru ( 0.000000, 0.000000, 0.258095) 62 Ru ( 0.000000, 0.000000, 0.441088) 63 Ru ( 0.000000, 0.000000, -0.679413) 64 Ru ( 0.000000, 0.000000, 0.087970) 65 Ru ( 0.000000, 0.000000, 0.003630) 66 Ru ( 0.000000, 0.000000, -0.166594) 67 Ru ( 0.000000, 0.000000, 0.198716) 68 Ru ( 0.000000, 0.000000, 0.256613) 69 O ( 0.000000, 0.000000, 0.036779) 70 O ( 0.000000, 0.000000, 0.036542) 71 Ni ( 0.000000, 0.000000, -1.149306) 72 O ( 0.000000, 0.000000, -0.020986) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +399.317632 Potential: -556.925165 External: +0.000000 XC: -384.012791 Entropy (-ST): -0.367170 Local: +22.811952 -------------------------- Free energy: -519.175542 Extrapolated: -518.991957 Dipole-layer corrected work functions: 5.664743, 6.227617 eV Spin contamination: 3.064261 electrons Fermi level: -5.94618 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.93113 0.14177 -6.11202 0.32167 0 338 -5.90289 0.09871 -6.06140 0.30308 0 339 -5.88265 0.07305 -5.95740 0.18530 0 340 -5.81232 0.02144 -5.92709 0.13523 1 337 -5.97112 0.20739 -6.06591 0.30547 1 338 -5.94913 0.17159 -6.02128 0.27262 1 339 -5.88590 0.07683 -5.94368 0.16250 1 340 -5.75828 0.00760 -5.91600 0.11784 No gap Forces in eV/Ang: 0 O 0.00016 -0.04085 -0.33012 1 O 0.00018 0.00847 0.47061 2 O -0.49806 0.00006 -0.69234 3 O 0.49773 -0.00009 -0.69247 4 O 0.00038 0.02588 -0.02266 5 O 0.00311 0.16165 0.13604 6 O 0.01959 -0.00031 -0.07629 7 O -0.01926 0.00005 -0.07549 8 O -0.00126 0.12424 0.01037 9 O -0.00807 0.03878 0.02587 10 O 0.03498 -0.00159 -0.02219 11 O -0.03707 -0.00064 -0.01762 12 O -0.00386 0.01298 0.07978 13 O 0.07487 0.01212 0.01292 14 O 0.00026 0.03983 -0.33018 15 O -0.00003 -0.00799 0.47018 16 O -0.48566 0.00903 -0.68380 17 O 0.48587 0.00896 -0.68384 18 O 0.00027 -0.02767 -0.02397 19 O 0.00276 -0.16742 0.13356 20 O -0.01264 0.01331 -0.05516 21 O 0.01274 0.01325 -0.05392 22 O 0.00179 -0.12553 0.00606 23 O -0.00807 -0.04181 0.01279 24 O 0.02037 -0.00366 -0.00322 25 O -0.00983 -0.00481 0.00325 26 O -0.00489 -0.01865 0.07866 27 O 0.02265 0.00866 0.05837 28 O -0.02864 0.02312 0.05436 29 O 0.00010 -0.00021 -0.30094 30 O -0.00005 0.00004 0.58960 31 O -0.48580 -0.00896 -0.68391 32 O 0.48581 -0.00904 -0.68398 33 O -0.00001 0.00716 -0.06493 34 O 0.00380 -0.00218 0.08516 35 O -0.01242 -0.01453 -0.05523 36 O 0.01260 -0.01484 -0.05433 37 O 0.01589 -0.00003 -0.07076 38 O -0.00496 0.00790 0.02585 39 O 0.01837 0.00529 -0.00299 40 O -0.01124 0.00532 0.00271 41 O 0.02835 0.01023 0.06073 42 O -0.03304 -0.00827 0.05423 43 O 0.00031 -0.07966 1.48162 44 O -0.00002 0.07993 1.48134 45 O -0.00000 0.00009 1.39599 46 Ru 0.00006 0.00063 1.66190 47 Ru 0.00029 0.00017 -2.30951 48 Ru -0.00032 0.03893 0.33051 49 Ru -0.00176 0.00028 -0.41570 50 Ru -0.00163 -0.00937 0.00754 51 Ru -0.00284 0.00127 0.02485 52 Ru 0.00175 0.01060 0.02956 53 Ru -0.00162 0.00132 -0.05053 54 Ru 0.00016 -0.00065 1.66182 55 Ru -0.00019 -0.04569 -2.47381 56 Ru 0.00026 -0.04207 0.33277 57 Ru -0.00138 0.05482 -0.41541 58 Ru -0.00156 0.00775 0.00809 59 Ru -0.00571 0.00644 0.01452 60 Ru 0.00349 -0.01479 0.02853 61 Ru 0.00505 -0.00007 0.02791 62 Ru 0.00005 0.00002 1.61309 63 Ru -0.00023 0.04536 -2.47421 64 Ru 0.00029 -0.00017 0.35410 65 Ru -0.00152 -0.05334 -0.41500 66 Ru -0.00087 -0.00057 0.00005 67 Ru -0.00484 -0.01043 0.01394 68 Ru 0.00333 0.00106 0.02565 69 O -0.00519 -0.06482 0.12178 70 O 0.03614 0.08177 0.12767 71 Ni -0.00244 -0.00543 0.05674 72 O -0.06478 0.00039 0.01621 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ORu 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 ORu 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 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197886 0.010719 20.162189 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.003160 0.025432 23.340974 ( 0.0000, 0.0000, 0.0000) 9 O 3.197649 -0.016720 22.756536 ( 0.0000, 0.0000, 0.0000) 10 O 1.262080 1.552910 21.407471 ( 0.0000, 0.0000, 0.0000) 11 O 5.133507 1.552622 21.407710 ( 0.0000, 0.0000, 0.0000) 12 O 0.000291 0.042740 25.804360 ( 0.0000, 0.0000, 0.0000) 13 O 4.435993 1.552870 24.645219 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.198134 3.096231 20.161166 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.003221 3.078940 23.338093 ( 0.0000, 0.0000, 0.0000) 23 O 3.198064 3.122536 22.753504 ( 0.0000, 0.0000, 0.0000) 24 O 1.246046 4.666735 21.404354 ( 0.0000, 0.0000, 0.0000) 25 O 5.153067 4.666397 21.404257 ( 0.0000, 0.0000, 0.0000) 26 O -0.000865 3.060629 25.804611 ( 0.0000, 0.0000, 0.0000) 27 O 4.454410 4.692873 24.740535 ( 0.0000, 0.0000, 0.0000) 28 O 1.938357 4.696464 24.731707 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197988 6.218261 20.139811 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.002419 6.215596 23.363678 ( 0.0000, 0.0000, 0.0000) 38 O 3.197420 6.218653 22.565847 ( 0.0000, 0.0000, 0.0000) 39 O 1.245528 7.766846 21.404476 ( 0.0000, 0.0000, 0.0000) 40 O 5.152774 7.767192 21.404447 ( 0.0000, 0.0000, 0.0000) 41 O 4.455056 7.742939 24.742661 ( 0.0000, 0.0000, 0.0000) 42 O 1.936735 7.735441 24.731738 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000885 -0.021814 21.405682 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197544 1.554111 21.502635 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196685 -0.024236 24.916221 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003371 1.553542 24.677647 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001067 3.127755 21.405806 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196659 4.649548 21.453696 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196305 3.125520 24.914690 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000259 4.606732 24.608450 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001571 6.216341 21.414623 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196735 7.781117 21.452721 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000002 7.822223 24.606764 ( 0.0000, 0.0000, 0.0000) 69 O 3.187040 3.047793 26.619624 ( 0.0000, 0.0000, 0.0000) 70 O 3.185719 0.064698 26.620537 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197133 6.211727 24.490992 ( 0.0000, 0.0000, 1.1000) 72 O 1.957489 1.553385 24.631214 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 22:46:27 -1.22 +inf -534.308764 4 1 -1.9608 iter: 2 22:47:21 -1.04 -1.50 -676.130389 35 1 -1.0339 iter: 3 22:48:15 -1.35 -1.09 -521.508152 35 1 -0.8450 iter: 4 22:49:10 -1.79 -1.93 -518.805506 3 1 -1.5652 iter: 5 22:50:04 -2.35 -2.51 -518.834428 2 1 -1.8438 iter: 6 22:50:59 -2.96 -2.49 -518.817144 2 1 -2.2778 iter: 7 22:51:53 -3.32 -2.63 -518.838860 3 1 -2.1441 iter: 8 22:52:47 -3.44 -2.61 -518.877506 3 1 -2.7425 iter: 9 22:53:42 -3.61 -2.57 -518.839426 2 1 -2.8085 iter: 10 22:54:36 -3.64 -2.82 -518.862615 2 1 -3.0874 iter: 11 22:55:31 -3.66 -2.89 -518.896009 3 1 -3.4527 iter: 12 22:56:25 -3.74 -2.93 -518.918013 3 1 -3.6771 iter: 13 22:57:20 -3.65 -2.95 -518.950616 2 1 -3.8888 iter: 14 22:58:15 -4.30 -2.88 -518.950197 2 1 -3.8470 iter: 15 22:59:09 -4.32 -2.91 -518.951978 2 1 -3.8101 iter: 16 23:00:03 -4.07 -2.92 -518.954103 3 1 -3.7445 iter: 17 23:00:58 -4.36 -2.97 -518.946753 2 1 -3.7411 iter: 18 23:01:52 -4.53 -3.07 -518.945948 3 1 -3.7043 iter: 19 23:02:47 -4.29 -3.12 -518.944865 3 1 -3.6126 iter: 20 23:03:41 -4.51 -3.26 -518.948538 3 1 -3.6145 iter: 21 23:04:35 -4.62 -3.17 -518.944034 2 1 -3.5804 iter: 22 23:05:30 -5.00 -3.36 -518.943882 2 1 -3.5549 iter: 23 23:06:24 -5.25 -3.44 -518.943781 2 1 -3.5493 iter: 24 23:07:19 -5.15 -3.49 -518.944857 2 1 -3.5118 iter: 25 23:08:14 -5.53 -3.52 -518.945122 2 1 -3.4826 iter: 26 23:09:08 -5.73 -3.52 -518.945479 2 1 -3.4533 iter: 27 23:10:03 -5.41 -3.53 -518.946820 2 1 -3.3743 iter: 28 23:10:57 -4.82 -3.51 -518.949740 2 1 -3.2284 iter: 29 23:11:52 -5.50 -3.42 -518.950765 2 1 -3.2523 iter: 30 23:12:46 -5.49 -3.37 -518.950538 1 1 -3.2309 iter: 31 23:13:41 -5.17 -3.39 -518.947943 2 1 -3.2389 iter: 32 23:14:35 -5.61 -3.56 -518.947952 2 1 -3.2416 iter: 33 23:15:30 -5.47 -3.60 -518.948086 2 1 -3.2441 iter: 34 23:16:24 -5.59 -3.64 -518.947483 2 1 -3.2562 iter: 35 23:17:19 -5.65 -3.81 -518.947377 2 1 -3.2714 iter: 36 23:18:13 -5.75 -3.89 -518.947270 2 1 -3.3044 iter: 37 23:19:08 -6.01 -3.92 -518.947463 2 1 -3.3027 iter: 38 23:20:02 -6.38 -3.82 -518.947244 2 1 -3.3068 iter: 39 23:20:57 -6.33 -3.95 -518.947134 2 1 -3.3059 iter: 40 23:21:51 -6.37 -4.04 -518.947086 2 1 -3.3065 Converged after 40 iterations. Dipole moment: (-56.588989, -54.540474, -0.220819) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -3.305999) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.008110) 1 O ( 0.000000, 0.000000, -0.027184) 2 O ( 0.000000, 0.000000, 0.023283) 3 O ( 0.000000, 0.000000, 0.023297) 4 O ( 0.000000, 0.000000, 0.016364) 5 O ( 0.000000, 0.000000, -0.007192) 6 O ( 0.000000, 0.000000, -0.000905) 7 O ( 0.000000, 0.000000, -0.000765) 8 O ( 0.000000, 0.000000, 0.004205) 9 O ( 0.000000, 0.000000, 0.005364) 10 O ( 0.000000, 0.000000, 0.001665) 11 O ( 0.000000, 0.000000, 0.001785) 12 O ( 0.000000, 0.000000, -0.157297) 13 O ( 0.000000, 0.000000, -0.020695) 14 O ( 0.000000, 0.000000, 0.008061) 15 O ( 0.000000, 0.000000, -0.027185) 16 O ( 0.000000, 0.000000, 0.023838) 17 O ( 0.000000, 0.000000, 0.023815) 18 O ( 0.000000, 0.000000, 0.016742) 19 O ( 0.000000, 0.000000, -0.007114) 20 O ( 0.000000, 0.000000, 0.000698) 21 O ( 0.000000, 0.000000, 0.000755) 22 O ( 0.000000, 0.000000, 0.003628) 23 O ( 0.000000, 0.000000, 0.005003) 24 O ( 0.000000, 0.000000, 0.000310) 25 O ( 0.000000, 0.000000, 0.000181) 26 O ( 0.000000, 0.000000, -0.154766) 27 O ( 0.000000, 0.000000, -0.034132) 28 O ( 0.000000, 0.000000, -0.034117) 29 O ( 0.000000, 0.000000, 0.018104) 30 O ( 0.000000, 0.000000, -0.024533) 31 O ( 0.000000, 0.000000, 0.023841) 32 O ( 0.000000, 0.000000, 0.023827) 33 O ( 0.000000, 0.000000, 0.009310) 34 O ( 0.000000, 0.000000, -0.002061) 35 O ( 0.000000, 0.000000, 0.000670) 36 O ( 0.000000, 0.000000, 0.000720) 37 O ( 0.000000, 0.000000, -0.006703) 38 O ( 0.000000, 0.000000, -0.039548) 39 O ( 0.000000, 0.000000, 0.000343) 40 O ( 0.000000, 0.000000, 0.000234) 41 O ( 0.000000, 0.000000, -0.033132) 42 O ( 0.000000, 0.000000, -0.033006) 43 O ( 0.000000, 0.000000, -0.163135) 44 O ( 0.000000, 0.000000, -0.163190) 45 O ( 0.000000, 0.000000, -0.160121) 46 Ru ( 0.000000, 0.000000, 0.321405) 47 Ru ( 0.000000, 0.000000, -0.667784) 48 Ru ( 0.000000, 0.000000, 0.090787) 49 Ru ( 0.000000, 0.000000, -0.095988) 50 Ru ( 0.000000, 0.000000, 0.106179) 51 Ru ( 0.000000, 0.000000, 0.010050) 52 Ru ( 0.000000, 0.000000, 0.049117) 53 Ru ( 0.000000, 0.000000, -1.113440) 54 Ru ( 0.000000, 0.000000, 0.321913) 55 Ru ( 0.000000, 0.000000, -0.642575) 56 Ru ( 0.000000, 0.000000, 0.091108) 57 Ru ( 0.000000, 0.000000, -0.019815) 58 Ru ( 0.000000, 0.000000, 0.105113) 59 Ru ( 0.000000, 0.000000, 0.142146) 60 Ru ( 0.000000, 0.000000, 0.051496) 61 Ru ( 0.000000, 0.000000, 0.255003) 62 Ru ( 0.000000, 0.000000, 0.354078) 63 Ru ( 0.000000, 0.000000, -0.641750) 64 Ru ( 0.000000, 0.000000, 0.053968) 65 Ru ( 0.000000, 0.000000, -0.019454) 66 Ru ( 0.000000, 0.000000, -0.145942) 67 Ru ( 0.000000, 0.000000, 0.143070) 68 Ru ( 0.000000, 0.000000, 0.251524) 69 O ( 0.000000, 0.000000, 0.045335) 70 O ( 0.000000, 0.000000, 0.043359) 71 Ni ( 0.000000, 0.000000, -1.159666) 72 O ( 0.000000, 0.000000, -0.020702) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +390.666062 Potential: -549.881443 External: +0.000000 XC: -382.491333 Entropy (-ST): -0.320666 Local: +22.919960 -------------------------- Free energy: -519.107419 Extrapolated: -518.947086 Dipole-layer corrected work functions: 5.636898, 6.306844 eV Spin contamination: 3.064751 electrons Fermi level: -5.97187 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.94021 0.11560 -6.13647 0.32138 0 338 -5.90608 0.07051 -6.13299 0.32056 0 339 -5.86368 0.03435 -6.04567 0.27132 0 340 -5.81955 0.01512 -5.99458 0.20387 1 337 -5.98360 0.18612 -6.14532 0.32326 1 338 -5.90617 0.07061 -6.08361 0.30111 1 339 -5.82488 0.01674 -6.04056 0.26600 1 340 -5.78452 0.00768 -5.93386 0.10620 No gap Forces in eV/Ang: 0 O 0.00004 -0.01638 -0.31301 1 O -0.00028 -0.04032 0.41170 2 O -0.46012 0.00004 -0.68046 3 O 0.46024 -0.00001 -0.68053 4 O 0.00025 -0.25212 0.25952 5 O 0.00038 0.09034 0.24840 6 O 0.03656 -0.00215 -0.12189 7 O -0.03680 -0.00202 -0.12137 8 O 0.00216 -0.46952 -0.02314 9 O 0.00973 -0.12630 0.12562 10 O -0.24998 -0.00867 0.10079 11 O 0.23031 -0.00708 0.09822 12 O 0.00206 -0.03684 -0.36770 13 O -0.71018 -0.02252 0.05567 14 O 0.00010 0.01529 -0.31288 15 O -0.00048 0.04028 0.41444 16 O -0.46492 -0.01479 -0.68751 17 O 0.46486 -0.01474 -0.68758 18 O -0.00136 0.24390 0.28549 19 O -0.00034 -0.10036 0.24873 20 O -0.01547 -0.00895 -0.09278 21 O 0.01575 -0.00984 -0.09194 22 O 0.00124 0.50256 0.03057 23 O 0.00638 0.13209 0.17464 24 O -0.13834 0.04792 0.11687 25 O 0.04580 0.05624 0.11812 26 O 0.00306 0.04805 -0.33310 27 O 0.00408 -0.26460 0.13627 28 O 0.02682 -0.29561 0.15875 29 O 0.00026 -0.00012 -0.34662 30 O -0.00040 -0.00034 0.34446 31 O -0.46503 0.01490 -0.68736 32 O 0.46491 0.01476 -0.68739 33 O -0.00094 -0.02911 0.62529 34 O -0.00473 -0.00025 0.13107 35 O -0.01575 0.00964 -0.09470 36 O 0.01591 0.01047 -0.09420 37 O -0.03825 0.00507 0.49591 38 O 0.01142 -0.05561 0.05966 39 O -0.13037 -0.07090 0.11408 40 O 0.05266 -0.07931 0.11586 41 O -0.04006 0.17283 0.12064 42 O 0.07813 0.22662 0.16216 43 O 0.00001 0.00163 1.60581 44 O 0.00001 -0.00170 1.60636 45 O 0.00011 -0.00003 1.65994 46 Ru -0.00010 -0.00261 1.63279 47 Ru 0.00011 -0.00058 -2.54405 48 Ru 0.00091 0.09831 0.49039 49 Ru 0.00018 0.00216 -0.31635 50 Ru 0.03805 0.61218 -0.36808 51 Ru -0.01336 -0.03954 -0.44370 52 Ru -0.03353 -0.42011 0.32489 53 Ru 0.06926 -0.04207 0.91581 54 Ru -0.00006 0.00230 1.63269 55 Ru -0.00001 -0.00593 -2.53355 56 Ru 0.00166 -0.09800 0.47820 57 Ru 0.00110 0.04878 -0.37932 58 Ru 0.04505 -0.58279 -0.40037 59 Ru 0.03584 -0.73565 -0.49232 60 Ru -0.02051 0.48452 0.35590 61 Ru -0.01816 -0.12956 -0.13899 62 Ru -0.00010 0.00002 1.63324 63 Ru -0.00003 0.00627 -2.53161 64 Ru 0.00142 0.00388 0.23338 65 Ru 0.00093 -0.04845 -0.37739 66 Ru 0.07553 0.00620 -0.28741 67 Ru 0.02718 0.85462 -0.45818 68 Ru -0.01188 0.16998 -0.10314 69 O -0.01671 -0.03995 -0.45856 70 O -0.01563 0.01320 -0.44717 71 Ni 0.01119 0.07651 0.07280 72 O 0.65449 -0.01702 0.07171 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197819 0.003246 20.165787 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.002735 -0.001582 23.333656 ( 0.0000, 0.0000, 0.0000) 9 O 3.198933 -0.023762 22.751149 ( 0.0000, 0.0000, 0.0000) 10 O 1.254545 1.553076 21.414667 ( 0.0000, 0.0000, 0.0000) 11 O 5.141568 1.552731 21.414408 ( 0.0000, 0.0000, 0.0000) 12 O 0.001000 0.037642 25.785914 ( 0.0000, 0.0000, 0.0000) 13 O 4.413522 1.550871 24.642860 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.198068 3.104149 20.166061 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.003347 3.106567 23.332749 ( 0.0000, 0.0000, 0.0000) 23 O 3.199090 3.130583 22.750230 ( 0.0000, 0.0000, 0.0000) 24 O 1.238634 4.667203 21.406009 ( 0.0000, 0.0000, 0.0000) 25 O 5.157845 4.667298 21.405129 ( 0.0000, 0.0000, 0.0000) 26 O 0.000070 3.067723 25.786412 ( 0.0000, 0.0000, 0.0000) 27 O 4.453287 4.686766 24.735243 ( 0.0000, 0.0000, 0.0000) 28 O 1.940279 4.687807 24.730263 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197821 6.217006 20.162973 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001295 6.215880 23.382686 ( 0.0000, 0.0000, 0.0000) 38 O 3.198420 6.216891 22.557406 ( 0.0000, 0.0000, 0.0000) 39 O 1.238581 7.765878 21.405939 ( 0.0000, 0.0000, 0.0000) 40 O 5.157761 7.765905 21.405319 ( 0.0000, 0.0000, 0.0000) 41 O 4.452938 7.745498 24.736637 ( 0.0000, 0.0000, 0.0000) 42 O 1.939837 7.740437 24.729790 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000161 -0.008542 21.392540 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198073 1.553372 21.484200 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195230 -0.037978 24.901571 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002142 1.552814 24.696309 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000072 3.115303 21.392337 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198099 4.633794 21.441463 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195397 3.140664 24.900922 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000925 4.608750 24.597663 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000042 6.216539 21.410996 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197912 7.799426 21.441434 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000650 7.821492 24.597419 ( 0.0000, 0.0000, 0.0000) 69 O 3.187972 3.058002 26.595459 ( 0.0000, 0.0000, 0.0000) 70 O 3.179808 0.051452 26.595941 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197548 6.214103 24.480536 ( 0.0000, 0.0000, 1.1000) 72 O 1.977492 1.553293 24.630296 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 23:24:15 -1.42 +inf -532.088809 3 1 -1.4484 iter: 2 23:25:09 -1.07 -1.57 -635.435077 37 1 -0.9769 iter: 3 23:26:03 -1.48 -1.17 -519.915462 37 1 -1.4881 iter: 4 23:26:57 -1.99 -2.14 -519.004027 4 1 -1.9445 iter: 5 23:27:52 -2.57 -2.42 -519.000255 3 1 -2.2203 iter: 6 23:28:46 -3.32 -2.46 -518.864408 3 1 -2.0410 iter: 7 23:29:40 -3.32 -2.58 -518.965567 3 1 -2.3131 iter: 8 23:30:34 -3.50 -2.46 -518.926638 3 1 -2.5392 iter: 9 23:31:28 -3.85 -2.58 -518.885087 3 1 -3.0245 iter: 10 23:32:23 -3.82 -2.84 -518.857850 2 1 -2.6921 iter: 11 23:33:17 -3.81 -2.83 -518.953717 2 1 -3.4156 iter: 12 23:34:11 -3.02 -2.90 -519.061228 3 1 -4.3334 iter: 13 23:35:06 -3.67 -2.81 -519.064095 3 1 -3.9686 iter: 14 23:36:00 -4.18 -2.92 -519.072201 2 1 -3.9873 iter: 15 23:36:54 -4.15 -2.93 -519.082000 2 1 -3.9237 iter: 16 23:37:48 -4.11 -2.93 -519.081673 2 1 -3.8064 iter: 17 23:38:43 -4.29 -2.96 -519.077931 2 1 -3.7060 iter: 18 23:39:37 -4.28 -3.02 -519.077477 2 1 -3.6594 iter: 19 23:40:31 -4.89 -3.04 -519.076119 2 1 -3.6436 iter: 20 23:41:26 -4.74 -3.10 -519.075457 2 1 -3.5811 iter: 21 23:42:20 -4.62 -3.14 -519.074037 2 1 -3.5481 iter: 22 23:43:15 -4.70 -3.21 -519.072499 2 1 -3.4699 iter: 23 23:44:09 -4.60 -3.31 -519.071614 3 1 -3.4621 iter: 24 23:45:03 -5.16 -3.44 -519.071197 2 1 -3.4623 iter: 25 23:45:57 -4.90 -3.47 -519.073524 2 1 -3.4378 iter: 26 23:46:52 -5.42 -3.41 -519.072186 2 1 -3.4182 iter: 27 23:47:46 -5.75 -3.60 -519.072316 2 1 -3.3901 iter: 28 23:48:40 -5.42 -3.62 -519.072882 2 1 -3.3159 iter: 29 23:49:35 -5.43 -3.68 -519.073515 2 1 -3.2729 iter: 30 23:50:29 -6.12 -3.67 -519.073375 2 1 -3.2791 iter: 31 23:51:24 -6.19 -3.69 -519.073427 2 1 -3.2771 iter: 32 23:52:18 -6.06 -3.73 -519.073587 2 1 -3.2685 iter: 33 23:53:12 -6.20 -3.80 -519.073679 2 1 -3.2653 iter: 34 23:54:07 -6.48 -3.82 -519.073620 2 1 -3.2631 iter: 35 23:55:02 -6.33 -3.87 -519.073633 2 1 -3.2668 iter: 36 23:55:56 -6.37 -4.00 -519.073626 2 1 -3.2681 Converged after 36 iterations. Dipole moment: (-56.626221, -50.030086, -0.199704) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -3.265730) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010162) 1 O ( 0.000000, 0.000000, -0.027640) 2 O ( 0.000000, 0.000000, 0.023431) 3 O ( 0.000000, 0.000000, 0.023434) 4 O ( 0.000000, 0.000000, 0.016614) 5 O ( 0.000000, 0.000000, -0.006720) 6 O ( 0.000000, 0.000000, -0.000311) 7 O ( 0.000000, 0.000000, -0.000296) 8 O ( 0.000000, 0.000000, 0.004437) 9 O ( 0.000000, 0.000000, 0.007082) 10 O ( 0.000000, 0.000000, 0.001087) 11 O ( 0.000000, 0.000000, 0.001216) 12 O ( 0.000000, 0.000000, -0.161804) 13 O ( 0.000000, 0.000000, -0.021224) 14 O ( 0.000000, 0.000000, 0.010138) 15 O ( 0.000000, 0.000000, -0.027616) 16 O ( 0.000000, 0.000000, 0.023929) 17 O ( 0.000000, 0.000000, 0.023919) 18 O ( 0.000000, 0.000000, 0.016473) 19 O ( 0.000000, 0.000000, -0.006703) 20 O ( 0.000000, 0.000000, 0.000805) 21 O ( 0.000000, 0.000000, 0.000806) 22 O ( 0.000000, 0.000000, 0.004259) 23 O ( 0.000000, 0.000000, 0.006987) 24 O ( 0.000000, 0.000000, -0.000688) 25 O ( 0.000000, 0.000000, -0.000639) 26 O ( 0.000000, 0.000000, -0.160851) 27 O ( 0.000000, 0.000000, -0.031755) 28 O ( 0.000000, 0.000000, -0.031953) 29 O ( 0.000000, 0.000000, 0.019608) 30 O ( 0.000000, 0.000000, -0.023496) 31 O ( 0.000000, 0.000000, 0.023917) 32 O ( 0.000000, 0.000000, 0.023933) 33 O ( 0.000000, 0.000000, 0.010698) 34 O ( 0.000000, 0.000000, -0.003009) 35 O ( 0.000000, 0.000000, 0.000790) 36 O ( 0.000000, 0.000000, 0.000781) 37 O ( 0.000000, 0.000000, -0.001126) 38 O ( 0.000000, 0.000000, -0.034034) 39 O ( 0.000000, 0.000000, -0.000655) 40 O ( 0.000000, 0.000000, -0.000630) 41 O ( 0.000000, 0.000000, -0.031752) 42 O ( 0.000000, 0.000000, -0.031713) 43 O ( 0.000000, 0.000000, -0.162178) 44 O ( 0.000000, 0.000000, -0.162186) 45 O ( 0.000000, 0.000000, -0.160089) 46 Ru ( 0.000000, 0.000000, 0.324588) 47 Ru ( 0.000000, 0.000000, -0.666801) 48 Ru ( 0.000000, 0.000000, 0.080679) 49 Ru ( 0.000000, 0.000000, -0.085779) 50 Ru ( 0.000000, 0.000000, 0.093082) 51 Ru ( 0.000000, 0.000000, 0.003820) 52 Ru ( 0.000000, 0.000000, 0.042812) 53 Ru ( 0.000000, 0.000000, -1.161311) 54 Ru ( 0.000000, 0.000000, 0.324659) 55 Ru ( 0.000000, 0.000000, -0.635345) 56 Ru ( 0.000000, 0.000000, 0.080882) 57 Ru ( 0.000000, 0.000000, -0.010452) 58 Ru ( 0.000000, 0.000000, 0.092860) 59 Ru ( 0.000000, 0.000000, 0.187664) 60 Ru ( 0.000000, 0.000000, 0.043267) 61 Ru ( 0.000000, 0.000000, 0.267009) 62 Ru ( 0.000000, 0.000000, 0.344347) 63 Ru ( 0.000000, 0.000000, -0.635497) 64 Ru ( 0.000000, 0.000000, 0.057857) 65 Ru ( 0.000000, 0.000000, -0.010483) 66 Ru ( 0.000000, 0.000000, -0.165571) 67 Ru ( 0.000000, 0.000000, 0.189773) 68 Ru ( 0.000000, 0.000000, 0.265303) 69 O ( 0.000000, 0.000000, 0.038293) 70 O ( 0.000000, 0.000000, 0.037812) 71 Ni ( 0.000000, 0.000000, -1.153437) 72 O ( 0.000000, 0.000000, -0.021487) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +397.324819 Potential: -555.176960 External: +0.000000 XC: -383.863383 Entropy (-ST): -0.317200 Local: +22.800498 -------------------------- Free energy: -519.232226 Extrapolated: -519.073626 Dipole-layer corrected work functions: 5.636005, 6.241889 eV Spin contamination: 3.126707 electrons Fermi level: -5.93895 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.90719 0.11544 -6.11776 0.32426 0 338 -5.87437 0.07187 -6.08307 0.31566 0 339 -5.81054 0.02374 -6.00434 0.26239 0 340 -5.79211 0.01679 -5.96372 0.20713 1 337 -5.95338 0.19056 -6.11217 0.32322 1 338 -5.88074 0.07930 -6.04972 0.30055 1 339 -5.79414 0.01745 -6.00985 0.26835 1 340 -5.74366 0.00658 -5.90489 0.11200 No gap Forces in eV/Ang: 0 O 0.00022 -0.03114 -0.31624 1 O 0.00003 -0.02615 0.41829 2 O -0.46829 0.00001 -0.67713 3 O 0.46807 -0.00007 -0.67725 4 O 0.00029 -0.04703 0.02528 5 O 0.00237 0.16219 0.14936 6 O 0.03876 -0.00050 -0.08735 7 O -0.03850 -0.00018 -0.08685 8 O 0.00274 -0.05025 0.00501 9 O -0.00236 -0.02620 0.03971 10 O -0.03174 -0.00232 -0.00310 11 O 0.02506 -0.00159 -0.00201 12 O -0.00167 0.01817 -0.02588 13 O -0.07083 -0.00384 0.02104 14 O 0.00027 0.03004 -0.31632 15 O -0.00012 0.02685 0.41797 16 O -0.46852 -0.01770 -0.67966 17 O 0.46867 -0.01769 -0.67973 18 O -0.00018 0.04492 0.02796 19 O 0.00196 -0.16869 0.14808 20 O -0.02622 0.00893 -0.07619 21 O 0.02629 0.00870 -0.07524 22 O 0.00315 0.06116 0.01764 23 O -0.00214 0.02430 0.04382 24 O -0.02175 0.00716 0.01730 25 O 0.00152 0.00828 0.01824 26 O -0.00101 -0.01260 -0.02632 27 O 0.00651 -0.03464 0.06089 28 O -0.00109 -0.04405 0.06196 29 O 0.00016 -0.00021 -0.34012 30 O -0.00007 -0.00021 0.34900 31 O -0.46876 0.01778 -0.67975 32 O 0.46873 0.01762 -0.67979 33 O -0.00024 -0.00281 0.11858 34 O 0.00137 -0.00223 0.09538 35 O -0.02571 -0.01001 -0.07659 36 O 0.02586 -0.01003 -0.07603 37 O -0.00827 0.00170 0.09696 38 O 0.00140 -0.00516 0.00573 39 O -0.01878 -0.01012 0.01734 40 O 0.00249 -0.01157 0.01804 41 O 0.00104 0.02355 0.06226 42 O 0.00895 0.03882 0.06261 43 O 0.00008 0.00260 1.61078 44 O -0.00001 -0.00247 1.61084 45 O 0.00003 0.00007 1.65023 46 Ru 0.00003 -0.01751 1.63122 47 Ru 0.00028 -0.00001 -2.52952 48 Ru -0.00001 0.07291 0.37849 49 Ru -0.00170 0.00062 -0.39902 50 Ru 0.00108 0.05039 0.01542 51 Ru -0.00435 -0.00167 0.01986 52 Ru 0.00150 -0.01796 0.11589 53 Ru 0.00329 -0.00345 0.04562 54 Ru 0.00013 0.01751 1.63112 55 Ru -0.00012 0.00349 -2.50466 56 Ru 0.00057 -0.07604 0.38011 57 Ru -0.00093 0.07318 -0.40070 58 Ru 0.00215 -0.04948 0.01293 59 Ru -0.00067 -0.04807 -0.01900 60 Ru 0.00044 0.02243 0.11535 61 Ru 0.00308 -0.03788 0.02308 62 Ru 0.00000 -0.00004 1.64685 63 Ru -0.00007 -0.00356 -2.50469 64 Ru 0.00037 0.00080 0.38490 65 Ru -0.00113 -0.07163 -0.40009 66 Ru 0.00753 0.00065 -0.01617 67 Ru -0.00039 0.05403 -0.01550 68 Ru 0.00124 0.04330 0.02711 69 O -0.01243 -0.06361 -0.04150 70 O 0.00122 0.04596 -0.04468 71 Ni -0.00020 0.00598 0.05134 72 O 0.06325 -0.00481 0.04651 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197827 0.002230 20.165969 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.002759 -0.003123 23.332912 ( 0.0000, 0.0000, 0.0000) 9 O 3.198732 -0.024046 22.751998 ( 0.0000, 0.0000, 0.0000) 10 O 1.254012 1.553006 21.415303 ( 0.0000, 0.0000, 0.0000) 11 O 5.142018 1.552684 21.415181 ( 0.0000, 0.0000, 0.0000) 12 O 0.000944 0.037889 25.786724 ( 0.0000, 0.0000, 0.0000) 13 O 4.412298 1.550893 24.642998 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.198073 3.105147 20.166420 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.003368 3.108245 23.332217 ( 0.0000, 0.0000, 0.0000) 23 O 3.198882 3.130881 22.751064 ( 0.0000, 0.0000, 0.0000) 24 O 1.238032 4.667411 21.406152 ( 0.0000, 0.0000, 0.0000) 25 O 5.158025 4.667508 21.405472 ( 0.0000, 0.0000, 0.0000) 26 O 0.000002 3.067703 25.787239 ( 0.0000, 0.0000, 0.0000) 27 O 4.453623 4.685294 24.737614 ( 0.0000, 0.0000, 0.0000) 28 O 1.939973 4.686223 24.733529 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197774 6.216926 20.165886 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001271 6.215885 23.384844 ( 0.0000, 0.0000, 0.0000) 38 O 3.198405 6.216813 22.557987 ( 0.0000, 0.0000, 0.0000) 39 O 1.238021 7.765602 21.406053 ( 0.0000, 0.0000, 0.0000) 40 O 5.157953 7.765610 21.405631 ( 0.0000, 0.0000, 0.0000) 41 O 4.453203 7.746884 24.738936 ( 0.0000, 0.0000, 0.0000) 42 O 1.939699 7.741768 24.732800 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000139 -0.007702 21.391827 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198019 1.553286 21.483625 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195248 -0.038063 24.903957 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002115 1.552821 24.698543 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000067 3.114446 21.391626 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198001 4.632731 21.442098 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195468 3.140818 24.903259 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000858 4.607899 24.597647 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000068 6.216520 21.411240 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197828 7.800598 21.442149 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000633 7.822479 24.597395 ( 0.0000, 0.0000, 0.0000) 69 O 3.187931 3.055861 26.596568 ( 0.0000, 0.0000, 0.0000) 70 O 3.180573 0.053426 26.597081 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197535 6.214207 24.481693 ( 0.0000, 0.0000, 1.1000) 72 O 1.978648 1.553224 24.630960 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 23:58:21 -3.45 +inf -519.081289 2 1 -3.2703 iter: 2 23:59:15 -4.39 -3.31 -519.080181 2 1 -3.2799 iter: 3 00:00:10 -4.88 -3.41 -519.081264 2 1 -3.2561 iter: 4 00:01:04 -4.93 -3.24 -519.077013 2 1 -3.2705 iter: 5 00:01:59 -5.14 -3.71 -519.076822 2 1 -3.2683 iter: 6 00:02:53 -5.41 -3.77 -519.076899 2 1 -3.2686 iter: 7 00:03:49 -5.81 -3.77 -519.077037 2 1 -3.2561 iter: 8 00:04:43 -5.80 -3.67 -519.076527 2 1 -3.2652 iter: 9 00:05:37 -6.25 -3.99 -519.076475 2 1 -3.2641 iter: 10 00:06:31 -6.56 -4.07 -519.076466 2 1 -3.2634 Converged after 10 iterations. Dipole moment: (-56.623208, -49.976300, -0.197560) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -3.264522) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010238) 1 O ( 0.000000, 0.000000, -0.027644) 2 O ( 0.000000, 0.000000, 0.023476) 3 O ( 0.000000, 0.000000, 0.023481) 4 O ( 0.000000, 0.000000, 0.016746) 5 O ( 0.000000, 0.000000, -0.006775) 6 O ( 0.000000, 0.000000, -0.000242) 7 O ( 0.000000, 0.000000, -0.000232) 8 O ( 0.000000, 0.000000, 0.004277) 9 O ( 0.000000, 0.000000, 0.007245) 10 O ( 0.000000, 0.000000, 0.001064) 11 O ( 0.000000, 0.000000, 0.001193) 12 O ( 0.000000, 0.000000, -0.161329) 13 O ( 0.000000, 0.000000, -0.021199) 14 O ( 0.000000, 0.000000, 0.010215) 15 O ( 0.000000, 0.000000, -0.027613) 16 O ( 0.000000, 0.000000, 0.024155) 17 O ( 0.000000, 0.000000, 0.024145) 18 O ( 0.000000, 0.000000, 0.016548) 19 O ( 0.000000, 0.000000, -0.006760) 20 O ( 0.000000, 0.000000, 0.000820) 21 O ( 0.000000, 0.000000, 0.000819) 22 O ( 0.000000, 0.000000, 0.004127) 23 O ( 0.000000, 0.000000, 0.007145) 24 O ( 0.000000, 0.000000, -0.000838) 25 O ( 0.000000, 0.000000, -0.000782) 26 O ( 0.000000, 0.000000, -0.160452) 27 O ( 0.000000, 0.000000, -0.031652) 28 O ( 0.000000, 0.000000, -0.031825) 29 O ( 0.000000, 0.000000, 0.019692) 30 O ( 0.000000, 0.000000, -0.023336) 31 O ( 0.000000, 0.000000, 0.024142) 32 O ( 0.000000, 0.000000, 0.024157) 33 O ( 0.000000, 0.000000, 0.010796) 34 O ( 0.000000, 0.000000, -0.003236) 35 O ( 0.000000, 0.000000, 0.000801) 36 O ( 0.000000, 0.000000, 0.000792) 37 O ( 0.000000, 0.000000, -0.000588) 38 O ( 0.000000, 0.000000, -0.033742) 39 O ( 0.000000, 0.000000, -0.000805) 40 O ( 0.000000, 0.000000, -0.000772) 41 O ( 0.000000, 0.000000, -0.031684) 42 O ( 0.000000, 0.000000, -0.031641) 43 O ( 0.000000, 0.000000, -0.162496) 44 O ( 0.000000, 0.000000, -0.162483) 45 O ( 0.000000, 0.000000, -0.160224) 46 Ru ( 0.000000, 0.000000, 0.328547) 47 Ru ( 0.000000, 0.000000, -0.668526) 48 Ru ( 0.000000, 0.000000, 0.081398) 49 Ru ( 0.000000, 0.000000, -0.086894) 50 Ru ( 0.000000, 0.000000, 0.093498) 51 Ru ( 0.000000, 0.000000, 0.001629) 52 Ru ( 0.000000, 0.000000, 0.042900) 53 Ru ( 0.000000, 0.000000, -1.173483) 54 Ru ( 0.000000, 0.000000, 0.328515) 55 Ru ( 0.000000, 0.000000, -0.638695) 56 Ru ( 0.000000, 0.000000, 0.081641) 57 Ru ( 0.000000, 0.000000, -0.011434) 58 Ru ( 0.000000, 0.000000, 0.093331) 59 Ru ( 0.000000, 0.000000, 0.191542) 60 Ru ( 0.000000, 0.000000, 0.043372) 61 Ru ( 0.000000, 0.000000, 0.271459) 62 Ru ( 0.000000, 0.000000, 0.349059) 63 Ru ( 0.000000, 0.000000, -0.638881) 64 Ru ( 0.000000, 0.000000, 0.058902) 65 Ru ( 0.000000, 0.000000, -0.011473) 66 Ru ( 0.000000, 0.000000, -0.169817) 67 Ru ( 0.000000, 0.000000, 0.193910) 68 Ru ( 0.000000, 0.000000, 0.269936) 69 O ( 0.000000, 0.000000, 0.038139) 70 O ( 0.000000, 0.000000, 0.037672) 71 Ni ( 0.000000, 0.000000, -1.158590) 72 O ( 0.000000, 0.000000, -0.021470) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +398.012626 Potential: -555.814947 External: +0.000000 XC: -383.936504 Entropy (-ST): -0.316863 Local: +22.820791 -------------------------- Free energy: -519.234897 Extrapolated: -519.076466 Dipole-layer corrected work functions: 5.633891, 6.233272 eV Spin contamination: 3.163317 electrons Fermi level: -5.93358 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.90236 0.11626 -6.11468 0.32466 0 338 -5.86905 0.07192 -6.07634 0.31519 0 339 -5.80446 0.02343 -5.99767 0.26091 0 340 -5.78736 0.01699 -5.95980 0.20939 1 337 -5.94808 0.19066 -6.10702 0.32326 1 338 -5.87578 0.07980 -6.04368 0.30014 1 339 -5.78796 0.01718 -6.00432 0.26818 1 340 -5.73805 0.00655 -5.89953 0.11200 No gap Forces in eV/Ang: 0 O 0.00024 -0.03300 -0.31283 1 O 0.00001 -0.02610 0.41553 2 O -0.46854 0.00003 -0.67372 3 O 0.46833 -0.00006 -0.67383 4 O -0.00003 -0.06888 0.04060 5 O 0.00204 0.16553 0.15681 6 O 0.03722 -0.00043 -0.08532 7 O -0.03695 -0.00012 -0.08475 8 O 0.00289 -0.11025 0.01174 9 O -0.00631 -0.05083 0.02869 10 O -0.05410 -0.00450 0.00252 11 O 0.04584 -0.00343 0.00539 12 O -0.00324 0.04590 -0.02613 13 O -0.08328 -0.00112 0.04035 14 O 0.00029 0.03183 -0.31299 15 O -0.00016 0.02694 0.41556 16 O -0.47531 -0.01704 -0.67752 17 O 0.47546 -0.01703 -0.67758 18 O -0.00063 0.06729 0.04435 19 O 0.00169 -0.17247 0.15630 20 O -0.02717 0.00980 -0.07192 21 O 0.02727 0.00956 -0.07102 22 O 0.00465 0.12381 0.02678 23 O -0.00746 0.04872 0.03551 24 O -0.02184 0.02010 0.01842 25 O -0.00522 0.01941 0.02292 26 O -0.00328 -0.03764 -0.02528 27 O 0.01932 -0.07493 0.11025 28 O -0.02081 -0.08794 0.12482 29 O 0.00014 -0.00028 -0.33681 30 O -0.00006 -0.00026 0.35272 31 O -0.47531 0.01711 -0.67756 32 O 0.47530 0.01696 -0.67759 33 O -0.00166 -0.00704 0.14618 34 O 0.00108 -0.00234 0.10150 35 O -0.02664 -0.01090 -0.07240 36 O 0.02681 -0.01091 -0.07181 37 O -0.00313 0.00054 0.12625 38 O -0.00110 -0.00607 0.02236 39 O -0.01888 -0.02368 0.01809 40 O -0.00401 -0.02357 0.02187 41 O 0.01164 0.06117 0.10945 42 O -0.00076 0.08098 0.12465 43 O 0.00008 0.00288 1.61939 44 O 0.00001 -0.00273 1.61948 45 O 0.00004 0.00006 1.65819 46 Ru 0.00003 -0.01579 1.63688 47 Ru 0.00029 -0.00017 -2.53130 48 Ru 0.00015 0.06391 0.37661 49 Ru -0.00159 0.00058 -0.39852 50 Ru 0.00087 0.02446 0.02857 51 Ru -0.00299 -0.00156 0.04424 52 Ru -0.00252 -0.01783 0.04739 53 Ru 0.00663 -0.00438 0.02678 54 Ru 0.00012 0.01569 1.63677 55 Ru -0.00016 0.00137 -2.50063 56 Ru 0.00072 -0.06717 0.37764 57 Ru -0.00076 0.07380 -0.39153 58 Ru 0.00122 -0.02184 0.02499 59 Ru 0.00611 -0.01866 -0.04178 60 Ru -0.00334 0.02390 0.04941 61 Ru -0.00031 -0.02445 0.01339 62 Ru 0.00000 0.00008 1.65036 63 Ru -0.00010 -0.00128 -2.50100 64 Ru 0.00024 0.00015 0.38349 65 Ru -0.00093 -0.07225 -0.39102 66 Ru 0.00473 0.00132 -0.04007 67 Ru 0.00533 0.02617 -0.03975 68 Ru -0.00182 0.02437 0.01683 69 O -0.01219 -0.11031 -0.00663 70 O 0.01896 0.08385 -0.00983 71 Ni 0.00251 0.00716 0.05939 72 O 0.07051 -0.00925 0.06562 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197824 -0.001566 20.167378 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.002682 -0.009602 23.331941 ( 0.0000, 0.0000, 0.0000) 9 O 3.198285 -0.026184 22.753323 ( 0.0000, 0.0000, 0.0000) 10 O 1.251465 1.552767 21.416621 ( 0.0000, 0.0000, 0.0000) 11 O 5.144270 1.552510 21.416760 ( 0.0000, 0.0000, 0.0000) 12 O 0.000789 0.039426 25.786365 ( 0.0000, 0.0000, 0.0000) 13 O 4.407868 1.550927 24.644458 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.198046 3.108921 20.168244 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.003227 3.115279 23.332047 ( 0.0000, 0.0000, 0.0000) 23 O 3.198340 3.133026 22.752605 ( 0.0000, 0.0000, 0.0000) 24 O 1.236404 4.668400 21.406894 ( 0.0000, 0.0000, 0.0000) 25 O 5.158289 4.668455 21.406626 ( 0.0000, 0.0000, 0.0000) 26 O -0.000172 3.066811 25.786918 ( 0.0000, 0.0000, 0.0000) 27 O 4.454789 4.680798 24.744358 ( 0.0000, 0.0000, 0.0000) 28 O 1.938604 4.681098 24.742249 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197626 6.216557 20.174733 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001405 6.215897 23.391834 ( 0.0000, 0.0000, 0.0000) 38 O 3.198347 6.216533 22.558859 ( 0.0000, 0.0000, 0.0000) 39 O 1.236528 7.764423 21.406734 ( 0.0000, 0.0000, 0.0000) 40 O 5.158267 7.764431 21.406698 ( 0.0000, 0.0000, 0.0000) 41 O 4.454038 7.750866 24.745500 ( 0.0000, 0.0000, 0.0000) 42 O 1.939332 7.746336 24.741153 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000191 -0.005778 21.390545 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197966 1.553074 21.482807 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194993 -0.039441 24.905794 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001772 1.552666 24.703023 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000134 3.112663 21.390217 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198288 4.630527 21.440452 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195338 3.142541 24.905250 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000955 4.607018 24.597031 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000219 6.216543 21.409842 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198070 7.803330 21.440689 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000786 7.823494 24.596935 ( 0.0000, 0.0000, 0.0000) 69 O 3.187607 3.049742 26.597250 ( 0.0000, 0.0000, 0.0000) 70 O 3.182130 0.058321 26.597747 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197668 6.214660 24.484035 ( 0.0000, 0.0000, 1.1000) 72 O 1.982476 1.552820 24.633845 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 00:08:55 -2.72 +inf -519.569309 4 1 -2.5460 iter: 2 00:09:49 -2.59 -2.27 -523.797791 3 1 -2.2525 iter: 3 00:10:44 -2.84 -1.71 -519.088141 3 1 -3.1107 iter: 4 00:11:39 -3.66 -2.96 -519.088127 2 1 -3.1862 iter: 5 00:12:33 -4.11 -3.01 -519.076941 2 1 -3.3136 iter: 6 00:13:28 -4.39 -3.33 -519.076289 3 1 -3.3621 iter: 7 00:14:22 -4.92 -3.42 -519.076782 2 1 -3.3623 iter: 8 00:15:17 -5.09 -3.47 -519.076329 2 1 -3.3501 iter: 9 00:16:11 -5.41 -3.55 -519.076199 2 1 -3.3394 iter: 10 00:17:06 -5.50 -3.59 -519.075904 2 1 -3.3247 iter: 11 00:18:00 -5.80 -3.62 -519.076010 2 1 -3.3224 iter: 12 00:18:55 -5.61 -3.67 -519.075609 2 1 -3.3129 iter: 13 00:19:49 -5.72 -3.71 -519.075633 2 1 -3.3062 iter: 14 00:20:44 -5.81 -3.75 -519.075828 2 1 -3.2913 iter: 15 00:21:38 -5.54 -3.83 -519.077231 2 1 -3.2887 iter: 16 00:22:33 -5.86 -3.63 -519.075894 2 1 -3.2884 iter: 17 00:23:28 -6.22 -4.04 -519.075994 2 1 -3.2867 Converged after 17 iterations. Dipole moment: (-56.626805, -49.337412, -0.194254) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -3.290431) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010440) 1 O ( 0.000000, 0.000000, -0.028007) 2 O ( 0.000000, 0.000000, 0.022369) 3 O ( 0.000000, 0.000000, 0.022375) 4 O ( 0.000000, 0.000000, 0.017084) 5 O ( 0.000000, 0.000000, -0.006674) 6 O ( 0.000000, 0.000000, -0.000285) 7 O ( 0.000000, 0.000000, -0.000312) 8 O ( 0.000000, 0.000000, 0.004699) 9 O ( 0.000000, 0.000000, 0.007904) 10 O ( 0.000000, 0.000000, 0.000891) 11 O ( 0.000000, 0.000000, 0.001014) 12 O ( 0.000000, 0.000000, -0.163956) 13 O ( 0.000000, 0.000000, -0.021391) 14 O ( 0.000000, 0.000000, 0.010417) 15 O ( 0.000000, 0.000000, -0.027969) 16 O ( 0.000000, 0.000000, 0.023027) 17 O ( 0.000000, 0.000000, 0.023021) 18 O ( 0.000000, 0.000000, 0.016725) 19 O ( 0.000000, 0.000000, -0.006678) 20 O ( 0.000000, 0.000000, 0.000749) 21 O ( 0.000000, 0.000000, 0.000732) 22 O ( 0.000000, 0.000000, 0.004698) 23 O ( 0.000000, 0.000000, 0.007784) 24 O ( 0.000000, 0.000000, -0.001277) 25 O ( 0.000000, 0.000000, -0.001141) 26 O ( 0.000000, 0.000000, -0.163210) 27 O ( 0.000000, 0.000000, -0.030574) 28 O ( 0.000000, 0.000000, -0.030666) 29 O ( 0.000000, 0.000000, 0.019771) 30 O ( 0.000000, 0.000000, -0.023279) 31 O ( 0.000000, 0.000000, 0.023016) 32 O ( 0.000000, 0.000000, 0.023029) 33 O ( 0.000000, 0.000000, 0.011452) 34 O ( 0.000000, 0.000000, -0.003094) 35 O ( 0.000000, 0.000000, 0.000726) 36 O ( 0.000000, 0.000000, 0.000702) 37 O ( 0.000000, 0.000000, 0.000729) 38 O ( 0.000000, 0.000000, -0.032853) 39 O ( 0.000000, 0.000000, -0.001241) 40 O ( 0.000000, 0.000000, -0.001130) 41 O ( 0.000000, 0.000000, -0.030739) 42 O ( 0.000000, 0.000000, -0.030718) 43 O ( 0.000000, 0.000000, -0.161358) 44 O ( 0.000000, 0.000000, -0.161347) 45 O ( 0.000000, 0.000000, -0.158847) 46 Ru ( 0.000000, 0.000000, 0.312661) 47 Ru ( 0.000000, 0.000000, -0.665450) 48 Ru ( 0.000000, 0.000000, 0.077184) 49 Ru ( 0.000000, 0.000000, -0.082248) 50 Ru ( 0.000000, 0.000000, 0.089914) 51 Ru ( 0.000000, 0.000000, -0.000687) 52 Ru ( 0.000000, 0.000000, 0.041015) 53 Ru ( 0.000000, 0.000000, -1.188478) 54 Ru ( 0.000000, 0.000000, 0.312639) 55 Ru ( 0.000000, 0.000000, -0.629969) 56 Ru ( 0.000000, 0.000000, 0.077538) 57 Ru ( 0.000000, 0.000000, -0.006983) 58 Ru ( 0.000000, 0.000000, 0.089778) 59 Ru ( 0.000000, 0.000000, 0.203811) 60 Ru ( 0.000000, 0.000000, 0.041596) 61 Ru ( 0.000000, 0.000000, 0.281558) 62 Ru ( 0.000000, 0.000000, 0.332930) 63 Ru ( 0.000000, 0.000000, -0.630299) 64 Ru ( 0.000000, 0.000000, 0.058563) 65 Ru ( 0.000000, 0.000000, -0.007194) 66 Ru ( 0.000000, 0.000000, -0.180038) 67 Ru ( 0.000000, 0.000000, 0.207152) 68 Ru ( 0.000000, 0.000000, 0.280710) 69 O ( 0.000000, 0.000000, 0.036265) 70 O ( 0.000000, 0.000000, 0.035858) 71 Ni ( 0.000000, 0.000000, -1.162959) 72 O ( 0.000000, 0.000000, -0.021730) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +398.776399 Potential: -556.411027 External: +0.000000 XC: -384.081923 Entropy (-ST): -0.316833 Local: +22.798974 -------------------------- Free energy: -519.234411 Extrapolated: -519.075994 Dipole-layer corrected work functions: 5.632819, 6.222168 eV Spin contamination: 3.135700 electrons Fermi level: -5.92749 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.89341 0.11196 -6.11128 0.32510 0 338 -5.86366 0.07270 -6.06818 0.31447 0 339 -5.79508 0.02203 -5.99237 0.26181 0 340 -5.78392 0.01786 -5.95420 0.21015 1 337 -5.94161 0.19004 -6.10157 0.32339 1 338 -5.87086 0.08123 -6.03810 0.30044 1 339 -5.78329 0.01765 -5.99969 0.26968 1 340 -5.72977 0.00627 -5.89408 0.11296 No gap Forces in eV/Ang: 0 O 0.00022 -0.03674 -0.31271 1 O 0.00012 -0.02690 0.41197 2 O -0.47084 -0.00003 -0.67563 3 O 0.47061 -0.00010 -0.67577 4 O -0.00085 0.04299 -0.02573 5 O 0.00151 0.17293 0.13745 6 O 0.03401 0.00011 -0.06378 7 O -0.03349 0.00038 -0.06332 8 O 0.00148 0.07143 0.04005 9 O -0.00342 0.01160 0.03400 10 O 0.04115 0.00069 -0.01649 11 O -0.04436 0.00093 -0.01840 12 O -0.00283 0.02968 0.02943 13 O 0.07730 0.00713 0.01880 14 O 0.00024 0.03561 -0.31279 15 O 0.00001 0.02796 0.41098 16 O -0.47640 -0.01791 -0.67735 17 O 0.47658 -0.01788 -0.67740 18 O -0.00128 -0.04358 -0.03191 19 O 0.00123 -0.17998 0.13662 20 O -0.02787 0.01892 -0.06395 21 O 0.02799 0.01870 -0.06318 22 O 0.00328 -0.07854 0.02515 23 O -0.00318 -0.01343 0.03387 24 O 0.02698 -0.00710 -0.00518 25 O -0.00799 -0.00697 -0.00696 26 O -0.00523 -0.04517 0.02579 27 O -0.01526 0.06949 0.03388 28 O 0.00545 0.07312 0.02876 29 O 0.00006 -0.00037 -0.33424 30 O 0.00015 -0.00031 0.34028 31 O -0.47647 0.01797 -0.67752 32 O 0.47648 0.01784 -0.67755 33 O -0.00088 0.00055 -0.08753 34 O 0.00036 -0.00291 0.09273 35 O -0.02730 -0.02090 -0.06382 36 O 0.02751 -0.02089 -0.06332 37 O 0.00646 -0.00221 -0.05263 38 O -0.00586 0.00428 0.05180 39 O 0.02495 0.01152 -0.00347 40 O -0.00894 0.01119 -0.00692 41 O -0.00370 -0.06375 0.03076 42 O 0.00278 -0.02600 0.04885 43 O 0.00009 0.00031 1.62543 44 O 0.00006 0.00003 1.62531 45 O -0.00002 -0.00002 1.66267 46 Ru 0.00003 -0.01811 1.64298 47 Ru 0.00020 0.00012 -2.53034 48 Ru -0.00028 0.06304 0.37888 49 Ru -0.00196 0.00031 -0.40242 50 Ru -0.00932 -0.09398 0.06706 51 Ru -0.00340 0.00447 0.09259 52 Ru 0.00839 0.08229 0.05916 53 Ru -0.01304 0.00711 -0.14328 54 Ru 0.00010 0.01815 1.64292 55 Ru -0.00018 0.00483 -2.49456 56 Ru 0.00013 -0.06762 0.38464 57 Ru -0.00085 0.07200 -0.39091 58 Ru -0.00905 0.08255 0.07566 59 Ru -0.01728 0.09337 0.11355 60 Ru 0.00388 -0.08691 0.05363 61 Ru 0.00250 0.00071 0.08713 62 Ru 0.00000 -0.00002 1.65830 63 Ru -0.00007 -0.00500 -2.49523 64 Ru -0.00060 0.00008 0.46110 65 Ru -0.00102 -0.06992 -0.39038 66 Ru -0.01204 -0.00137 0.07709 67 Ru -0.01394 -0.11010 0.10677 68 Ru 0.00550 0.00612 0.08263 69 O 0.00324 -0.08186 0.05378 70 O 0.01689 0.05739 0.04082 71 Ni -0.00398 -0.00718 0.03987 72 O -0.08616 -0.00401 -0.00198 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197826 -0.001206 20.167344 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.002751 -0.007000 23.333152 ( 0.0000, 0.0000, 0.0000) 9 O 3.197906 -0.025590 22.755109 ( 0.0000, 0.0000, 0.0000) 10 O 1.252060 1.552667 21.415947 ( 0.0000, 0.0000, 0.0000) 11 O 5.143462 1.552441 21.416238 ( 0.0000, 0.0000, 0.0000) 12 O 0.000602 0.040907 25.789386 ( 0.0000, 0.0000, 0.0000) 13 O 4.410072 1.551330 24.645417 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.198039 3.108463 20.168098 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.003174 3.112657 23.333019 ( 0.0000, 0.0000, 0.0000) 23 O 3.197978 3.132271 22.754173 ( 0.0000, 0.0000, 0.0000) 24 O 1.237297 4.668619 21.406887 ( 0.0000, 0.0000, 0.0000) 25 O 5.157541 4.668598 21.406885 ( 0.0000, 0.0000, 0.0000) 26 O -0.000436 3.065014 25.789966 ( 0.0000, 0.0000, 0.0000) 27 O 4.455130 4.680694 24.747671 ( 0.0000, 0.0000, 0.0000) 28 O 1.938021 4.681290 24.745602 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197598 6.216609 20.173154 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000721 6.215822 23.390653 ( 0.0000, 0.0000, 0.0000) 38 O 3.198107 6.216697 22.561445 ( 0.0000, 0.0000, 0.0000) 39 O 1.237358 7.764242 21.406748 ( 0.0000, 0.0000, 0.0000) 40 O 5.157498 7.764292 21.406924 ( 0.0000, 0.0000, 0.0000) 41 O 4.454506 7.751348 24.748792 ( 0.0000, 0.0000, 0.0000) 42 O 1.938839 7.746927 24.744646 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000010 -0.007513 21.392256 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197812 1.553105 21.485679 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195202 -0.037252 24.909876 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001904 1.552766 24.701579 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000066 3.114220 21.391992 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197982 4.632290 21.442681 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195474 3.140270 24.909205 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000789 4.606164 24.599204 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000043 6.216505 21.410492 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197817 7.801312 21.442788 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000683 7.824294 24.598881 ( 0.0000, 0.0000, 0.0000) 69 O 3.187465 3.045506 26.601845 ( 0.0000, 0.0000, 0.0000) 70 O 3.183883 0.062575 26.602328 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197612 6.214428 24.486933 ( 0.0000, 0.0000, 1.1000) 72 O 1.980375 1.552674 24.634613 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 00:25:52 -2.99 +inf -519.089374 3 1 -3.2621 iter: 2 00:26:46 -3.84 -3.06 -519.081506 3 1 -3.2778 iter: 3 00:27:41 -4.51 -3.48 -519.080879 2 1 -3.2789 iter: 4 00:28:35 -4.92 -3.58 -519.081713 2 1 -3.2888 iter: 5 00:29:29 -5.28 -3.53 -519.080866 2 1 -3.2826 iter: 6 00:30:23 -5.72 -3.68 -519.080941 2 1 -3.2844 iter: 7 00:31:18 -5.75 -3.76 -519.081097 2 1 -3.2839 iter: 8 00:32:12 -5.80 -3.85 -519.081211 2 1 -3.2841 iter: 9 00:33:07 -6.63 -3.86 -519.081035 2 1 -3.2815 iter: 10 00:34:02 -6.50 -3.92 -519.081015 2 1 -3.2810 iter: 11 00:34:56 -6.47 -3.95 -519.080855 2 1 -3.2799 iter: 12 00:35:51 -6.39 -4.03 -519.080756 2 1 -3.2759 Converged after 12 iterations. Dipole moment: (-56.617691, -50.006807, -0.196131) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -3.278945) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010408) 1 O ( 0.000000, 0.000000, -0.027789) 2 O ( 0.000000, 0.000000, 0.022864) 3 O ( 0.000000, 0.000000, 0.022871) 4 O ( 0.000000, 0.000000, 0.017124) 5 O ( 0.000000, 0.000000, -0.006808) 6 O ( 0.000000, 0.000000, -0.000286) 7 O ( 0.000000, 0.000000, -0.000299) 8 O ( 0.000000, 0.000000, 0.004579) 9 O ( 0.000000, 0.000000, 0.007446) 10 O ( 0.000000, 0.000000, 0.000996) 11 O ( 0.000000, 0.000000, 0.001121) 12 O ( 0.000000, 0.000000, -0.164011) 13 O ( 0.000000, 0.000000, -0.021360) 14 O ( 0.000000, 0.000000, 0.010375) 15 O ( 0.000000, 0.000000, -0.027743) 16 O ( 0.000000, 0.000000, 0.023472) 17 O ( 0.000000, 0.000000, 0.023466) 18 O ( 0.000000, 0.000000, 0.016780) 19 O ( 0.000000, 0.000000, -0.006801) 20 O ( 0.000000, 0.000000, 0.000781) 21 O ( 0.000000, 0.000000, 0.000768) 22 O ( 0.000000, 0.000000, 0.004500) 23 O ( 0.000000, 0.000000, 0.007264) 24 O ( 0.000000, 0.000000, -0.001168) 25 O ( 0.000000, 0.000000, -0.001065) 26 O ( 0.000000, 0.000000, -0.163161) 27 O ( 0.000000, 0.000000, -0.031229) 28 O ( 0.000000, 0.000000, -0.031234) 29 O ( 0.000000, 0.000000, 0.019673) 30 O ( 0.000000, 0.000000, -0.023139) 31 O ( 0.000000, 0.000000, 0.023472) 32 O ( 0.000000, 0.000000, 0.023479) 33 O ( 0.000000, 0.000000, 0.011350) 34 O ( 0.000000, 0.000000, -0.003261) 35 O ( 0.000000, 0.000000, 0.000758) 36 O ( 0.000000, 0.000000, 0.000741) 37 O ( 0.000000, 0.000000, 0.000324) 38 O ( 0.000000, 0.000000, -0.033731) 39 O ( 0.000000, 0.000000, -0.001135) 40 O ( 0.000000, 0.000000, -0.001046) 41 O ( 0.000000, 0.000000, -0.031256) 42 O ( 0.000000, 0.000000, -0.031202) 43 O ( 0.000000, 0.000000, -0.162083) 44 O ( 0.000000, 0.000000, -0.162043) 45 O ( 0.000000, 0.000000, -0.159447) 46 Ru ( 0.000000, 0.000000, 0.320652) 47 Ru ( 0.000000, 0.000000, -0.669241) 48 Ru ( 0.000000, 0.000000, 0.079554) 49 Ru ( 0.000000, 0.000000, -0.085170) 50 Ru ( 0.000000, 0.000000, 0.092312) 51 Ru ( 0.000000, 0.000000, -0.000763) 52 Ru ( 0.000000, 0.000000, 0.044031) 53 Ru ( 0.000000, 0.000000, -1.186446) 54 Ru ( 0.000000, 0.000000, 0.320423) 55 Ru ( 0.000000, 0.000000, -0.632225) 56 Ru ( 0.000000, 0.000000, 0.079955) 57 Ru ( 0.000000, 0.000000, -0.008953) 58 Ru ( 0.000000, 0.000000, 0.092344) 59 Ru ( 0.000000, 0.000000, 0.198318) 60 Ru ( 0.000000, 0.000000, 0.044950) 61 Ru ( 0.000000, 0.000000, 0.279649) 62 Ru ( 0.000000, 0.000000, 0.338370) 63 Ru ( 0.000000, 0.000000, -0.632721) 64 Ru ( 0.000000, 0.000000, 0.059048) 65 Ru ( 0.000000, 0.000000, -0.009076) 66 Ru ( 0.000000, 0.000000, -0.179376) 67 Ru ( 0.000000, 0.000000, 0.202092) 68 Ru ( 0.000000, 0.000000, 0.278929) 69 O ( 0.000000, 0.000000, 0.038764) 70 O ( 0.000000, 0.000000, 0.038112) 71 Ni ( 0.000000, 0.000000, -1.165133) 72 O ( 0.000000, 0.000000, -0.021669) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +398.179986 Potential: -556.019021 External: +0.000000 XC: -383.905872 Entropy (-ST): -0.316898 Local: +22.822600 -------------------------- Free energy: -519.239205 Extrapolated: -519.080756 Dipole-layer corrected work functions: 5.634143, 6.229188 eV Spin contamination: 3.167566 electrons Fermi level: -5.93167 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.89841 0.11319 -6.11459 0.32496 0 338 -5.86778 0.07265 -6.07340 0.31484 0 339 -5.80250 0.02341 -5.99642 0.26167 0 340 -5.78711 0.01753 -5.95856 0.21044 1 337 -5.94607 0.19050 -6.10646 0.32352 1 338 -5.87450 0.08057 -6.04215 0.30037 1 339 -5.78705 0.01751 -6.00344 0.26925 1 340 -5.73585 0.00651 -5.89694 0.11101 No gap Forces in eV/Ang: 0 O -0.00006 -0.03525 -0.31607 1 O -0.00000 -0.02531 0.41643 2 O -0.47022 -0.00002 -0.67641 3 O 0.47005 -0.00008 -0.67659 4 O -0.00013 0.05074 -0.02862 5 O 0.00110 0.16483 0.13785 6 O 0.03566 -0.00010 -0.07662 7 O -0.03521 0.00015 -0.07611 8 O 0.00241 0.11815 0.05394 9 O -0.00151 0.03531 0.03658 10 O 0.05710 0.00008 -0.01995 11 O -0.05975 0.00103 -0.02182 12 O -0.00229 0.00408 0.03693 13 O 0.06788 0.01308 0.05967 14 O -0.00002 0.03392 -0.31611 15 O -0.00013 0.02622 0.41571 16 O -0.47494 -0.01746 -0.67862 17 O 0.47510 -0.01743 -0.67868 18 O -0.00060 -0.05097 -0.03555 19 O 0.00084 -0.17252 0.13643 20 O -0.03091 0.01544 -0.07139 21 O 0.03100 0.01516 -0.07098 22 O 0.00511 -0.12791 0.04124 23 O -0.00270 -0.03698 0.03379 24 O 0.02418 -0.01526 0.00716 25 O 0.00361 -0.01272 0.00761 26 O -0.00400 -0.02716 0.03217 27 O -0.00046 0.08941 0.05029 28 O -0.00710 0.09945 0.04938 29 O 0.00003 -0.00037 -0.34088 30 O 0.00004 -0.00020 0.34745 31 O -0.47500 0.01751 -0.67874 32 O 0.47503 0.01740 -0.67880 33 O 0.00082 0.00522 -0.10166 34 O -0.00047 -0.00293 0.08646 35 O -0.02999 -0.01714 -0.07197 36 O 0.03013 -0.01707 -0.07169 37 O 0.00259 -0.00143 -0.09409 38 O -0.00191 0.00648 0.00435 39 O 0.02081 0.02157 0.00917 40 O 0.00192 0.01824 0.00784 41 O 0.01510 -0.08037 0.04296 42 O -0.01461 -0.03829 0.07547 43 O 0.00010 0.00259 1.61719 44 O 0.00008 -0.00246 1.61708 45 O -0.00003 0.00018 1.65513 46 Ru 0.00005 -0.01831 1.63413 47 Ru 0.00020 0.00008 -2.53195 48 Ru 0.00025 0.05798 0.39035 49 Ru -0.00146 0.00045 -0.38543 50 Ru -0.00344 -0.00191 -0.00858 51 Ru -0.00342 -0.00042 0.01230 52 Ru -0.00087 0.00350 0.03542 53 Ru -0.00298 0.00147 -0.02113 54 Ru 0.00009 0.01832 1.63416 55 Ru -0.00018 0.00414 -2.49624 56 Ru 0.00068 -0.06188 0.39537 57 Ru -0.00026 0.06858 -0.39205 58 Ru -0.00255 -0.00096 -0.00624 59 Ru -0.00643 -0.00502 0.02508 60 Ru -0.00180 -0.00255 0.03695 61 Ru -0.00060 0.00665 0.05202 62 Ru 0.00002 -0.00001 1.64967 63 Ru -0.00009 -0.00431 -2.49700 64 Ru -0.00016 -0.00037 0.44162 65 Ru -0.00039 -0.06680 -0.39201 66 Ru -0.00154 -0.00161 0.03172 67 Ru -0.00470 0.00191 0.02674 68 Ru 0.00179 0.00059 0.05467 69 O 0.00479 -0.07807 0.06465 70 O 0.03067 0.07133 0.05833 71 Ni -0.00162 0.00059 0.05447 72 O -0.07726 -0.00466 0.03805 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni ORu 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 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197857 0.000211 20.168010 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.003002 -0.000300 23.338810 ( 0.0000, 0.0000, 0.0000) 9 O 3.196789 -0.024066 22.761200 ( 0.0000, 0.0000, 0.0000) 10 O 1.253853 1.552331 21.414057 ( 0.0000, 0.0000, 0.0000) 11 O 5.140931 1.552199 21.414768 ( 0.0000, 0.0000, 0.0000) 12 O 0.000037 0.045838 25.799850 ( 0.0000, 0.0000, 0.0000) 13 O 4.416618 1.552660 24.650720 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.198040 3.106770 20.168183 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.003045 3.105702 23.337689 ( 0.0000, 0.0000, 0.0000) 23 O 3.196906 3.130223 22.759951 ( 0.0000, 0.0000, 0.0000) 24 O 1.240344 4.669323 21.407193 ( 0.0000, 0.0000, 0.0000) 25 O 5.155144 4.669148 21.408121 ( 0.0000, 0.0000, 0.0000) 26 O -0.001251 3.058573 25.800540 ( 0.0000, 0.0000, 0.0000) 27 O 4.455767 4.681077 24.758780 ( 0.0000, 0.0000, 0.0000) 28 O 1.936900 4.682528 24.757471 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197584 6.216644 20.167014 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.001385 6.215492 23.386227 ( 0.0000, 0.0000, 0.0000) 38 O 3.197532 6.217131 22.569562 ( 0.0000, 0.0000, 0.0000) 39 O 1.240155 7.763757 21.407157 ( 0.0000, 0.0000, 0.0000) 40 O 5.155056 7.763868 21.408066 ( 0.0000, 0.0000, 0.0000) 41 O 4.455681 7.751693 24.759425 ( 0.0000, 0.0000, 0.0000) 42 O 1.937805 7.748959 24.757391 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000688 -0.012455 21.397674 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197304 1.553059 21.495391 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195811 -0.029979 24.925340 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002178 1.553012 24.701818 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000725 3.118745 21.397470 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197297 4.637725 21.450242 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195697 3.132967 24.924287 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000399 4.602131 24.606034 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000930 6.216327 21.412547 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197272 7.795175 21.450097 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000546 7.827827 24.604975 ( 0.0000, 0.0000, 0.0000) 69 O 3.187462 3.031302 26.617493 ( 0.0000, 0.0000, 0.0000) 70 O 3.190429 0.077021 26.617819 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197579 6.213823 24.497266 ( 0.0000, 0.0000, 1.1000) 72 O 1.973788 1.552023 24.638485 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 00:38:14 -1.94 +inf -519.510531 4 1 -3.3481 iter: 2 00:39:08 -2.39 -2.30 -521.996662 4 1 -2.3128 iter: 3 00:40:03 -2.81 -1.87 -519.163870 2 1 -3.4814 iter: 4 00:40:57 -3.84 -2.65 -519.089638 3 1 -3.4236 iter: 5 00:41:51 -4.34 -3.00 -519.084976 2 1 -3.4101 iter: 6 00:42:46 -4.29 -3.07 -519.077890 3 1 -3.3535 iter: 7 00:43:40 -4.56 -3.28 -519.077214 2 1 -3.3397 iter: 8 00:44:35 -4.87 -3.38 -519.078274 2 1 -3.3339 iter: 9 00:45:30 -5.15 -3.31 -519.077178 2 1 -3.3179 iter: 10 00:46:24 -5.34 -3.40 -519.076785 2 1 -3.3176 iter: 11 00:47:19 -5.42 -3.50 -519.076887 2 1 -3.3074 iter: 12 00:48:13 -5.38 -3.55 -519.077187 2 1 -3.2959 iter: 13 00:49:08 -5.82 -3.60 -519.076930 2 1 -3.2951 iter: 14 00:50:02 -5.53 -3.63 -519.076951 2 1 -3.2942 iter: 15 00:50:56 -5.35 -3.75 -519.076882 2 1 -3.2910 iter: 16 00:51:51 -5.62 -3.85 -519.076963 2 1 -3.2903 iter: 17 00:52:45 -5.87 -3.84 -519.076946 2 1 -3.2842 iter: 18 00:53:39 -6.10 -3.79 -519.076852 2 1 -3.2851 iter: 19 00:54:33 -6.25 -3.95 -519.076857 2 1 -3.2824 iter: 20 00:55:28 -6.41 -3.96 -519.076849 2 1 -3.2828 iter: 21 00:56:22 -6.79 -4.00 -519.076839 2 1 -3.2806 Converged after 21 iterations. Dipole moment: (-56.570483, -52.045796, -0.197070) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -3.283426) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009920) 1 O ( 0.000000, 0.000000, -0.027633) 2 O ( 0.000000, 0.000000, 0.023108) 3 O ( 0.000000, 0.000000, 0.023122) 4 O ( 0.000000, 0.000000, 0.017419) 5 O ( 0.000000, 0.000000, -0.007075) 6 O ( 0.000000, 0.000000, -0.000439) 7 O ( 0.000000, 0.000000, -0.000416) 8 O ( 0.000000, 0.000000, 0.004475) 9 O ( 0.000000, 0.000000, 0.006813) 10 O ( 0.000000, 0.000000, 0.001229) 11 O ( 0.000000, 0.000000, 0.001350) 12 O ( 0.000000, 0.000000, -0.163712) 13 O ( 0.000000, 0.000000, -0.020918) 14 O ( 0.000000, 0.000000, 0.009864) 15 O ( 0.000000, 0.000000, -0.027599) 16 O ( 0.000000, 0.000000, 0.023682) 17 O ( 0.000000, 0.000000, 0.023674) 18 O ( 0.000000, 0.000000, 0.017207) 19 O ( 0.000000, 0.000000, -0.007039) 20 O ( 0.000000, 0.000000, 0.000744) 21 O ( 0.000000, 0.000000, 0.000748) 22 O ( 0.000000, 0.000000, 0.004161) 23 O ( 0.000000, 0.000000, 0.006487) 24 O ( 0.000000, 0.000000, -0.000873) 25 O ( 0.000000, 0.000000, -0.000867) 26 O ( 0.000000, 0.000000, -0.162590) 27 O ( 0.000000, 0.000000, -0.031872) 28 O ( 0.000000, 0.000000, -0.031591) 29 O ( 0.000000, 0.000000, 0.018937) 30 O ( 0.000000, 0.000000, -0.023456) 31 O ( 0.000000, 0.000000, 0.023696) 32 O ( 0.000000, 0.000000, 0.023680) 33 O ( 0.000000, 0.000000, 0.010965) 34 O ( 0.000000, 0.000000, -0.003215) 35 O ( 0.000000, 0.000000, 0.000725) 36 O ( 0.000000, 0.000000, 0.000727) 37 O ( 0.000000, 0.000000, -0.001216) 38 O ( 0.000000, 0.000000, -0.034913) 39 O ( 0.000000, 0.000000, -0.000849) 40 O ( 0.000000, 0.000000, -0.000824) 41 O ( 0.000000, 0.000000, -0.031447) 42 O ( 0.000000, 0.000000, -0.031288) 43 O ( 0.000000, 0.000000, -0.162295) 44 O ( 0.000000, 0.000000, -0.162263) 45 O ( 0.000000, 0.000000, -0.159986) 46 Ru ( 0.000000, 0.000000, 0.323347) 47 Ru ( 0.000000, 0.000000, -0.669154) 48 Ru ( 0.000000, 0.000000, 0.083640) 49 Ru ( 0.000000, 0.000000, -0.088968) 50 Ru ( 0.000000, 0.000000, 0.095986) 51 Ru ( 0.000000, 0.000000, 0.001026) 52 Ru ( 0.000000, 0.000000, 0.045618) 53 Ru ( 0.000000, 0.000000, -1.180602) 54 Ru ( 0.000000, 0.000000, 0.323228) 55 Ru ( 0.000000, 0.000000, -0.636316) 56 Ru ( 0.000000, 0.000000, 0.083947) 57 Ru ( 0.000000, 0.000000, -0.012640) 58 Ru ( 0.000000, 0.000000, 0.095696) 59 Ru ( 0.000000, 0.000000, 0.185781) 60 Ru ( 0.000000, 0.000000, 0.047391) 61 Ru ( 0.000000, 0.000000, 0.281265) 62 Ru ( 0.000000, 0.000000, 0.342782) 63 Ru ( 0.000000, 0.000000, -0.636447) 64 Ru ( 0.000000, 0.000000, 0.059224) 65 Ru ( 0.000000, 0.000000, -0.012690) 66 Ru ( 0.000000, 0.000000, -0.174560) 67 Ru ( 0.000000, 0.000000, 0.189185) 68 Ru ( 0.000000, 0.000000, 0.279905) 69 O ( 0.000000, 0.000000, 0.041032) 70 O ( 0.000000, 0.000000, 0.039661) 71 Ni ( 0.000000, 0.000000, -1.169668) 72 O ( 0.000000, 0.000000, -0.021114) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +394.358580 Potential: -552.856673 External: +0.000000 XC: -383.258759 Entropy (-ST): -0.317529 Local: +22.838778 -------------------------- Free energy: -519.235603 Extrapolated: -519.076839 Dipole-layer corrected work functions: 5.631638, 6.229532 eV Spin contamination: 3.174989 electrons Fermi level: -5.93058 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.89907 0.11582 -6.10873 0.32414 0 338 -5.86691 0.07288 -6.07546 0.31591 0 339 -5.80563 0.02530 -5.99777 0.26437 0 340 -5.78290 0.01652 -5.95645 0.20885 1 337 -5.94490 0.19036 -6.10690 0.32381 1 338 -5.87076 0.07737 -6.04110 0.30039 1 339 -5.78651 0.01769 -6.00108 0.26792 1 340 -5.73677 0.00677 -5.89453 0.10905 No gap Forces in eV/Ang: 0 O 0.00020 -0.02779 -0.31303 1 O -0.00016 -0.02612 0.42396 2 O -0.47103 -0.00004 -0.67282 3 O 0.47103 -0.00005 -0.67299 4 O 0.00131 -0.07028 0.11134 5 O -0.00118 0.13866 0.22129 6 O 0.03624 -0.00088 -0.10112 7 O -0.03563 -0.00077 -0.10114 8 O 0.00580 -0.15811 -0.01932 9 O 0.01860 -0.07480 0.04049 10 O -0.11295 0.00120 0.06594 11 O 0.10240 0.00070 0.05706 12 O 0.00335 -0.03410 -0.15328 13 O -0.20510 -0.02050 0.01850 14 O 0.00016 0.02632 -0.31301 15 O -0.00024 0.02690 0.42443 16 O -0.47331 -0.01715 -0.67622 17 O 0.47337 -0.01710 -0.67635 18 O 0.00079 0.06930 0.12342 19 O -0.00140 -0.14765 0.22335 20 O -0.02698 0.00917 -0.08415 21 O 0.02755 0.00851 -0.08487 22 O 0.00493 0.16879 0.00759 23 O 0.01853 0.07673 0.05878 24 O -0.08676 0.00157 0.04849 25 O 0.03705 0.00699 0.03688 26 O 0.00579 0.04221 -0.13451 27 O -0.06115 -0.07724 -0.08540 28 O 0.08588 -0.08553 -0.08717 29 O 0.00018 -0.00036 -0.33757 30 O 0.00010 -0.00020 0.36061 31 O -0.47341 0.01719 -0.67629 32 O 0.47347 0.01717 -0.67638 33 O 0.00446 -0.00340 0.18098 34 O -0.00551 -0.00221 0.14149 35 O -0.02658 -0.01031 -0.08441 36 O 0.02707 -0.00975 -0.08517 37 O -0.04139 0.00989 0.25888 38 O 0.00621 -0.01771 0.05603 39 O -0.07871 -0.01162 0.04814 40 O 0.04048 -0.01594 0.03772 41 O -0.07255 0.01991 -0.09181 42 O 0.08153 0.02192 -0.09335 43 O 0.00001 0.00197 1.62190 44 O 0.00011 -0.00176 1.62205 45 O 0.00008 0.00015 1.66263 46 Ru -0.00004 -0.01747 1.63930 47 Ru 0.00013 -0.00026 -2.52857 48 Ru 0.00074 0.05493 0.42709 49 Ru -0.00111 0.00115 -0.36814 50 Ru 0.00880 0.17436 -0.09581 51 Ru -0.00334 -0.00413 -0.09945 52 Ru -0.00451 -0.13526 0.10160 53 Ru 0.00425 -0.01886 0.19668 54 Ru -0.00007 0.01747 1.63922 55 Ru -0.00019 -0.00019 -2.49919 56 Ru 0.00118 -0.05783 0.42548 57 Ru 0.00023 0.06260 -0.37828 58 Ru 0.01271 -0.16747 -0.10775 59 Ru 0.01194 -0.22580 -0.08524 60 Ru -0.01865 0.16881 0.13012 61 Ru -0.01106 -0.03185 -0.03105 62 Ru -0.00009 -0.00009 1.65548 63 Ru -0.00016 0.00031 -2.49943 64 Ru 0.00025 -0.00085 0.38059 65 Ru 0.00028 -0.06053 -0.37762 66 Ru 0.02553 0.00290 -0.05964 67 Ru 0.00937 0.24263 -0.07717 68 Ru -0.00094 0.03582 -0.01627 69 O -0.03677 0.06805 -0.12872 70 O -0.07325 -0.07076 -0.10636 71 Ni -0.00372 0.03208 0.00441 72 O 0.19683 -0.00158 0.00093 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197844 -0.000826 20.168101 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.002805 -0.004873 23.335820 ( 0.0000, 0.0000, 0.0000) 9 O 3.197475 -0.025376 22.758393 ( 0.0000, 0.0000, 0.0000) 10 O 1.252445 1.552518 21.415461 ( 0.0000, 0.0000, 0.0000) 11 O 5.142650 1.552339 21.415888 ( 0.0000, 0.0000, 0.0000) 12 O 0.000347 0.043141 25.793374 ( 0.0000, 0.0000, 0.0000) 13 O 4.411966 1.551854 24.648288 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.198036 3.107956 20.168640 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.003056 3.110450 23.335340 ( 0.0000, 0.0000, 0.0000) 23 O 3.197561 3.131832 22.757454 ( 0.0000, 0.0000, 0.0000) 24 O 1.238193 4.668891 21.407336 ( 0.0000, 0.0000, 0.0000) 25 O 5.156736 4.668854 21.407696 ( 0.0000, 0.0000, 0.0000) 26 O -0.000803 3.062053 25.794060 ( 0.0000, 0.0000, 0.0000) 27 O 4.455065 4.680796 24.752853 ( 0.0000, 0.0000, 0.0000) 28 O 1.937968 4.681702 24.751294 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197608 6.216589 20.171458 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000036 6.215718 23.390181 ( 0.0000, 0.0000, 0.0000) 38 O 3.197871 6.216796 22.565550 ( 0.0000, 0.0000, 0.0000) 39 O 1.238184 7.764044 21.407252 ( 0.0000, 0.0000, 0.0000) 40 O 5.156687 7.764070 21.407696 ( 0.0000, 0.0000, 0.0000) 41 O 4.454711 7.751224 24.753659 ( 0.0000, 0.0000, 0.0000) 42 O 1.938800 7.748013 24.750862 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000323 -0.009029 21.394473 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197527 1.553076 21.489991 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195486 -0.034457 24.917912 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002072 1.552811 24.702246 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000340 3.115524 21.394222 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197627 4.633749 21.446305 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195485 3.137639 24.917181 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000652 4.604009 24.602659 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000339 6.216430 21.411625 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197536 7.799553 21.446342 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000591 7.826340 24.602097 ( 0.0000, 0.0000, 0.0000) 69 O 3.187302 3.038589 26.608531 ( 0.0000, 0.0000, 0.0000) 70 O 3.186636 0.069332 26.608943 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197554 6.214340 24.492126 ( 0.0000, 0.0000, 1.1000) 72 O 1.978273 1.552314 24.636716 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 00:58:47 -2.47 +inf -519.210939 3 1 -3.1420 iter: 2 00:59:41 -3.02 -2.65 -519.451904 4 1 -3.4495 iter: 3 01:00:35 -3.52 -2.33 -519.119211 3 1 -3.2204 iter: 4 01:01:30 -4.45 -2.85 -519.090076 2 1 -3.2764 iter: 5 01:02:24 -4.49 -3.17 -519.082773 2 1 -3.2946 iter: 6 01:03:19 -5.13 -3.52 -519.083201 2 1 -3.2971 iter: 7 01:04:13 -5.50 -3.54 -519.083697 2 1 -3.2906 iter: 8 01:05:08 -5.61 -3.52 -519.083485 2 1 -3.2949 iter: 9 01:06:02 -5.58 -3.61 -519.083119 2 1 -3.2919 iter: 10 01:06:56 -5.76 -3.73 -519.083201 2 1 -3.2899 iter: 11 01:07:51 -6.01 -3.79 -519.083341 2 1 -3.2818 iter: 12 01:08:46 -6.25 -3.79 -519.083488 2 1 -3.2834 iter: 13 01:09:40 -6.11 -3.78 -519.083315 2 1 -3.2795 iter: 14 01:10:34 -5.78 -3.94 -519.083383 2 1 -3.2782 iter: 15 01:11:29 -5.96 -4.10 -519.083347 2 1 -3.2783 iter: 16 01:12:23 -6.37 -4.10 -519.083500 2 1 -3.2796 Converged after 16 iterations. Dipole moment: (-56.591799, -50.820068, -0.193284) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -3.279111) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010294) 1 O ( 0.000000, 0.000000, -0.027732) 2 O ( 0.000000, 0.000000, 0.022914) 3 O ( 0.000000, 0.000000, 0.022925) 4 O ( 0.000000, 0.000000, 0.017271) 5 O ( 0.000000, 0.000000, -0.006957) 6 O ( 0.000000, 0.000000, -0.000345) 7 O ( 0.000000, 0.000000, -0.000343) 8 O ( 0.000000, 0.000000, 0.004501) 9 O ( 0.000000, 0.000000, 0.007476) 10 O ( 0.000000, 0.000000, 0.001023) 11 O ( 0.000000, 0.000000, 0.001147) 12 O ( 0.000000, 0.000000, -0.163318) 13 O ( 0.000000, 0.000000, -0.021053) 14 O ( 0.000000, 0.000000, 0.010265) 15 O ( 0.000000, 0.000000, -0.027699) 16 O ( 0.000000, 0.000000, 0.023576) 17 O ( 0.000000, 0.000000, 0.023571) 18 O ( 0.000000, 0.000000, 0.017005) 19 O ( 0.000000, 0.000000, -0.006935) 20 O ( 0.000000, 0.000000, 0.000748) 21 O ( 0.000000, 0.000000, 0.000743) 22 O ( 0.000000, 0.000000, 0.004336) 23 O ( 0.000000, 0.000000, 0.007287) 24 O ( 0.000000, 0.000000, -0.001129) 25 O ( 0.000000, 0.000000, -0.001064) 26 O ( 0.000000, 0.000000, -0.162568) 27 O ( 0.000000, 0.000000, -0.031060) 28 O ( 0.000000, 0.000000, -0.030940) 29 O ( 0.000000, 0.000000, 0.019543) 30 O ( 0.000000, 0.000000, -0.023282) 31 O ( 0.000000, 0.000000, 0.023574) 32 O ( 0.000000, 0.000000, 0.023573) 33 O ( 0.000000, 0.000000, 0.011198) 34 O ( 0.000000, 0.000000, -0.003291) 35 O ( 0.000000, 0.000000, 0.000728) 36 O ( 0.000000, 0.000000, 0.000720) 37 O ( 0.000000, 0.000000, -0.000135) 38 O ( 0.000000, 0.000000, -0.033786) 39 O ( 0.000000, 0.000000, -0.001104) 40 O ( 0.000000, 0.000000, -0.001038) 41 O ( 0.000000, 0.000000, -0.030971) 42 O ( 0.000000, 0.000000, -0.030850) 43 O ( 0.000000, 0.000000, -0.162123) 44 O ( 0.000000, 0.000000, -0.162102) 45 O ( 0.000000, 0.000000, -0.159651) 46 Ru ( 0.000000, 0.000000, 0.320421) 47 Ru ( 0.000000, 0.000000, -0.668160) 48 Ru ( 0.000000, 0.000000, 0.080987) 49 Ru ( 0.000000, 0.000000, -0.086028) 50 Ru ( 0.000000, 0.000000, 0.092839) 51 Ru ( 0.000000, 0.000000, -0.000107) 52 Ru ( 0.000000, 0.000000, 0.042277) 53 Ru ( 0.000000, 0.000000, -1.185375) 54 Ru ( 0.000000, 0.000000, 0.320434) 55 Ru ( 0.000000, 0.000000, -0.633733) 56 Ru ( 0.000000, 0.000000, 0.081192) 57 Ru ( 0.000000, 0.000000, -0.010090) 58 Ru ( 0.000000, 0.000000, 0.092528) 59 Ru ( 0.000000, 0.000000, 0.196408) 60 Ru ( 0.000000, 0.000000, 0.043194) 61 Ru ( 0.000000, 0.000000, 0.283270) 62 Ru ( 0.000000, 0.000000, 0.340719) 63 Ru ( 0.000000, 0.000000, -0.633987) 64 Ru ( 0.000000, 0.000000, 0.058952) 65 Ru ( 0.000000, 0.000000, -0.010230) 66 Ru ( 0.000000, 0.000000, -0.178655) 67 Ru ( 0.000000, 0.000000, 0.199259) 68 Ru ( 0.000000, 0.000000, 0.282010) 69 O ( 0.000000, 0.000000, 0.037827) 70 O ( 0.000000, 0.000000, 0.037101) 71 Ni ( 0.000000, 0.000000, -1.166908) 72 O ( 0.000000, 0.000000, -0.021313) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +396.666503 Potential: -554.718545 External: +0.000000 XC: -383.674276 Entropy (-ST): -0.316863 Local: +22.801250 -------------------------- Free energy: -519.241931 Extrapolated: -519.083500 Dipole-layer corrected work functions: 5.635451, 6.221858 eV Spin contamination: 3.168468 electrons Fermi level: -5.92865 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.89471 0.11217 -6.11030 0.32475 0 338 -5.86535 0.07331 -6.07168 0.31529 0 339 -5.80087 0.02401 -5.99347 0.26174 0 340 -5.78288 0.01713 -5.95534 0.21011 1 337 -5.94258 0.18972 -6.10533 0.32388 1 338 -5.87060 0.07949 -6.03921 0.30041 1 339 -5.78273 0.01708 -6.00083 0.26967 1 340 -5.73343 0.00658 -5.89392 0.11099 No gap Forces in eV/Ang: 0 O 0.00008 -0.03261 -0.31551 1 O -0.00003 -0.02609 0.41788 2 O -0.47250 -0.00003 -0.67685 3 O 0.47236 -0.00005 -0.67700 4 O -0.00137 0.02663 0.00670 5 O 0.00046 0.15765 0.16586 6 O 0.03216 -0.00019 -0.07506 7 O -0.03187 -0.00001 -0.07455 8 O 0.00404 0.03292 0.01073 9 O 0.00387 0.01777 0.01794 10 O 0.01998 0.00066 0.01439 11 O -0.02220 0.00118 0.00933 12 O -0.00319 -0.02396 -0.01708 13 O -0.01667 0.00343 0.04835 14 O 0.00011 0.03125 -0.31547 15 O -0.00014 0.02696 0.41727 16 O -0.47681 -0.01729 -0.67933 17 O 0.47694 -0.01726 -0.67938 18 O -0.00200 -0.02673 0.00523 19 O 0.00028 -0.16604 0.16514 20 O -0.02915 0.01519 -0.07188 21 O 0.02908 0.01491 -0.07112 22 O 0.00479 -0.03769 0.01003 23 O 0.00382 -0.02140 0.02411 24 O -0.00747 -0.01294 0.01489 25 O 0.01356 -0.01038 0.00909 26 O -0.00244 0.00303 -0.01224 27 O -0.01775 0.04816 -0.00111 28 O 0.01987 0.05861 -0.00495 29 O 0.00009 -0.00044 -0.34034 30 O 0.00009 -0.00018 0.34392 31 O -0.47694 0.01733 -0.67944 32 O 0.47700 0.01725 -0.67949 33 O -0.00100 0.00224 -0.02144 34 O -0.00139 -0.00274 0.10585 35 O -0.02868 -0.01697 -0.07209 36 O 0.02863 -0.01687 -0.07157 37 O -0.00895 0.00169 0.00917 38 O -0.00223 -0.00165 -0.03385 39 O -0.00640 0.01359 0.01599 40 O 0.01200 0.01113 0.00991 41 O -0.00953 -0.05772 -0.00925 42 O 0.00803 -0.03599 0.00694 43 O 0.00006 0.00169 1.61910 44 O 0.00006 -0.00145 1.61908 45 O -0.00001 0.00011 1.65769 46 Ru -0.00003 -0.01723 1.63973 47 Ru 0.00023 -0.00005 -2.53546 48 Ru 0.00009 0.06480 0.40912 49 Ru -0.00105 0.00080 -0.38566 50 Ru -0.00002 0.01967 -0.02913 51 Ru -0.00566 -0.00042 -0.00272 52 Ru 0.00432 -0.00620 0.01593 53 Ru -0.00625 -0.00141 -0.00928 54 Ru -0.00001 0.01720 1.63962 55 Ru -0.00019 0.00116 -2.50302 56 Ru 0.00046 -0.06878 0.41340 57 Ru 0.00026 0.06554 -0.38568 58 Ru 0.00017 -0.02025 -0.02665 59 Ru -0.00825 -0.02551 -0.00519 60 Ru 0.00331 0.00715 0.02276 61 Ru 0.00191 0.02194 0.05296 62 Ru -0.00004 -0.00000 1.65423 63 Ru -0.00013 -0.00123 -2.50343 64 Ru -0.00075 -0.00019 0.45175 65 Ru 0.00018 -0.06347 -0.38513 66 Ru 0.00512 -0.00071 0.02418 67 Ru -0.00643 0.02479 -0.00273 68 Ru 0.00349 -0.01074 0.05941 69 O -0.01363 0.00269 0.04249 70 O -0.01235 -0.00601 0.04334 71 Ni -0.00461 0.00778 0.04795 72 O 0.00407 -0.00413 0.01198 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ORu O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197829 -0.000351 20.168292 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.002752 -0.004278 23.336162 ( 0.0000, 0.0000, 0.0000) 9 O 3.197535 -0.025159 22.758828 ( 0.0000, 0.0000, 0.0000) 10 O 1.252716 1.552530 21.415595 ( 0.0000, 0.0000, 0.0000) 11 O 5.142321 1.552356 21.415944 ( 0.0000, 0.0000, 0.0000) 12 O 0.000298 0.042921 25.793282 ( 0.0000, 0.0000, 0.0000) 13 O 4.411817 1.551890 24.649043 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.198012 3.107469 20.168785 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002992 3.109787 23.335642 ( 0.0000, 0.0000, 0.0000) 23 O 3.197632 3.131551 22.757992 ( 0.0000, 0.0000, 0.0000) 24 O 1.238137 4.668698 21.407561 ( 0.0000, 0.0000, 0.0000) 25 O 5.156868 4.668704 21.407834 ( 0.0000, 0.0000, 0.0000) 26 O -0.000844 3.061937 25.794049 ( 0.0000, 0.0000, 0.0000) 27 O 4.454713 4.681539 24.752754 ( 0.0000, 0.0000, 0.0000) 28 O 1.938399 4.682606 24.751075 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197607 6.216621 20.170921 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000148 6.215743 23.390292 ( 0.0000, 0.0000, 0.0000) 38 O 3.197839 6.216765 22.565377 ( 0.0000, 0.0000, 0.0000) 39 O 1.238144 7.764246 21.407498 ( 0.0000, 0.0000, 0.0000) 40 O 5.156800 7.764233 21.407848 ( 0.0000, 0.0000, 0.0000) 41 O 4.454481 7.750301 24.753442 ( 0.0000, 0.0000, 0.0000) 42 O 1.939020 7.747448 24.750839 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000347 -0.008891 21.394458 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197423 1.553087 21.490455 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195597 -0.034290 24.918833 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002195 1.552796 24.701910 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000356 3.115352 21.394244 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197465 4.633562 21.446650 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195538 3.137490 24.918174 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000599 4.604048 24.603692 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000277 6.216417 21.412116 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197408 7.799673 21.446709 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000519 7.826442 24.603199 ( 0.0000, 0.0000, 0.0000) 69 O 3.187090 3.038541 26.609362 ( 0.0000, 0.0000, 0.0000) 70 O 3.186486 0.069361 26.609777 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197473 6.214431 24.493072 ( 0.0000, 0.0000, 1.1000) 72 O 1.978257 1.552252 24.636895 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 01:14:46 -3.07 +inf -521.602505 3 1 -1.8880 iter: 2 01:15:40 -2.00 -1.91 -548.062524 4 1 +0.2797 iter: 3 01:16:35 -2.25 -1.39 -519.058859 3 1 -2.7822 iter: 4 01:17:29 -3.15 -2.77 -519.047415 2 1 -3.0178 iter: 5 01:18:24 -3.63 -2.95 -519.059542 3 1 -3.2319 iter: 6 01:19:19 -3.66 -3.13 -519.086383 3 1 -3.5775 iter: 7 01:20:13 -4.08 -3.16 -519.083308 2 1 -3.5763 iter: 8 01:21:08 -4.35 -3.37 -519.082991 2 1 -3.5602 iter: 9 01:22:03 -4.67 -3.48 -519.082340 2 1 -3.5213 iter: 10 01:22:57 -5.17 -3.67 -519.082451 2 1 -3.4942 iter: 11 01:23:51 -5.29 -3.72 -519.082623 2 1 -3.4496 iter: 12 01:24:46 -5.76 -3.71 -519.082138 2 1 -3.4438 iter: 13 01:25:40 -5.86 -3.95 -519.082178 2 1 -3.4275 iter: 14 01:26:35 -5.76 -3.99 -519.082793 2 1 -3.3696 iter: 15 01:27:29 -5.66 -4.06 -519.083314 2 1 -3.3297 iter: 16 01:28:24 -5.44 -4.11 -519.084274 2 1 -3.2522 iter: 17 01:29:18 -5.46 -4.03 -519.084671 2 1 -3.2211 iter: 18 01:30:13 -5.87 -3.97 -519.084770 2 1 -3.2100 iter: 19 01:31:07 -6.59 -3.97 -519.084648 2 1 -3.2133 iter: 20 01:32:02 -6.49 -4.00 -519.084465 2 1 -3.2168 iter: 21 01:32:56 -6.70 -4.07 -519.084458 2 1 -3.2194 Converged after 21 iterations. Dipole moment: (-56.590032, -50.935835, -0.195073) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -3.211126) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010725) 1 O ( 0.000000, 0.000000, -0.027635) 2 O ( 0.000000, 0.000000, 0.024550) 3 O ( 0.000000, 0.000000, 0.024561) 4 O ( 0.000000, 0.000000, 0.017415) 5 O ( 0.000000, 0.000000, -0.007259) 6 O ( 0.000000, 0.000000, -0.000273) 7 O ( 0.000000, 0.000000, -0.000262) 8 O ( 0.000000, 0.000000, 0.004524) 9 O ( 0.000000, 0.000000, 0.007307) 10 O ( 0.000000, 0.000000, 0.001085) 11 O ( 0.000000, 0.000000, 0.001215) 12 O ( 0.000000, 0.000000, -0.163152) 13 O ( 0.000000, 0.000000, -0.020870) 14 O ( 0.000000, 0.000000, 0.010695) 15 O ( 0.000000, 0.000000, -0.027607) 16 O ( 0.000000, 0.000000, 0.025294) 17 O ( 0.000000, 0.000000, 0.025288) 18 O ( 0.000000, 0.000000, 0.017151) 19 O ( 0.000000, 0.000000, -0.007233) 20 O ( 0.000000, 0.000000, 0.000815) 21 O ( 0.000000, 0.000000, 0.000815) 22 O ( 0.000000, 0.000000, 0.004338) 23 O ( 0.000000, 0.000000, 0.007097) 24 O ( 0.000000, 0.000000, -0.001075) 25 O ( 0.000000, 0.000000, -0.001023) 26 O ( 0.000000, 0.000000, -0.162586) 27 O ( 0.000000, 0.000000, -0.031488) 28 O ( 0.000000, 0.000000, -0.031337) 29 O ( 0.000000, 0.000000, 0.020057) 30 O ( 0.000000, 0.000000, -0.023414) 31 O ( 0.000000, 0.000000, 0.025292) 32 O ( 0.000000, 0.000000, 0.025289) 33 O ( 0.000000, 0.000000, 0.011219) 34 O ( 0.000000, 0.000000, -0.003683) 35 O ( 0.000000, 0.000000, 0.000796) 36 O ( 0.000000, 0.000000, 0.000792) 37 O ( 0.000000, 0.000000, -0.000222) 38 O ( 0.000000, 0.000000, -0.033845) 39 O ( 0.000000, 0.000000, -0.001044) 40 O ( 0.000000, 0.000000, -0.000989) 41 O ( 0.000000, 0.000000, -0.031396) 42 O ( 0.000000, 0.000000, -0.031254) 43 O ( 0.000000, 0.000000, -0.162507) 44 O ( 0.000000, 0.000000, -0.162492) 45 O ( 0.000000, 0.000000, -0.160712) 46 Ru ( 0.000000, 0.000000, 0.343278) 47 Ru ( 0.000000, 0.000000, -0.667804) 48 Ru ( 0.000000, 0.000000, 0.083192) 49 Ru ( 0.000000, 0.000000, -0.089638) 50 Ru ( 0.000000, 0.000000, 0.093924) 51 Ru ( 0.000000, 0.000000, 0.001172) 52 Ru ( 0.000000, 0.000000, 0.043183) 53 Ru ( 0.000000, 0.000000, -1.180756) 54 Ru ( 0.000000, 0.000000, 0.343321) 55 Ru ( 0.000000, 0.000000, -0.644061) 56 Ru ( 0.000000, 0.000000, 0.083502) 57 Ru ( 0.000000, 0.000000, -0.012547) 58 Ru ( 0.000000, 0.000000, 0.093724) 59 Ru ( 0.000000, 0.000000, 0.195484) 60 Ru ( 0.000000, 0.000000, 0.044060) 61 Ru ( 0.000000, 0.000000, 0.280611) 62 Ru ( 0.000000, 0.000000, 0.365705) 63 Ru ( 0.000000, 0.000000, -0.644062) 64 Ru ( 0.000000, 0.000000, 0.061444) 65 Ru ( 0.000000, 0.000000, -0.012638) 66 Ru ( 0.000000, 0.000000, -0.178153) 67 Ru ( 0.000000, 0.000000, 0.198731) 68 Ru ( 0.000000, 0.000000, 0.279207) 69 O ( 0.000000, 0.000000, 0.038712) 70 O ( 0.000000, 0.000000, 0.037988) 71 Ni ( 0.000000, 0.000000, -1.167328) 72 O ( 0.000000, 0.000000, -0.021133) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +396.757616 Potential: -554.855908 External: +0.000000 XC: -383.647213 Entropy (-ST): -0.315653 Local: +22.818873 -------------------------- Free energy: -519.242284 Extrapolated: -519.084458 Dipole-layer corrected work functions: 5.633248, 6.225081 eV Spin contamination: 3.264622 electrons Fermi level: -5.92916 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.90261 0.12341 -6.10917 0.32447 0 338 -5.86518 0.07254 -6.07009 0.31456 0 339 -5.79902 0.02299 -5.99264 0.26022 0 340 -5.78357 0.01719 -5.95574 0.20994 1 337 -5.94619 0.19478 -6.10382 0.32350 1 338 -5.87201 0.08058 -6.03903 0.30000 1 339 -5.78323 0.01708 -5.99899 0.26721 1 340 -5.73333 0.00651 -5.89218 0.10769 No gap Forces in eV/Ang: 0 O 0.00012 -0.03196 -0.30850 1 O -0.00013 -0.02428 0.42813 2 O -0.46325 -0.00002 -0.67070 3 O 0.46313 -0.00005 -0.67085 4 O -0.00114 0.01581 0.02610 5 O 0.00024 0.15735 0.17565 6 O 0.03367 -0.00036 -0.07759 7 O -0.03333 -0.00019 -0.07726 8 O 0.00389 0.00738 0.03002 9 O 0.00588 0.00061 0.02011 10 O -0.00011 0.00074 0.01861 11 O -0.00270 0.00128 0.01279 12 O -0.00169 -0.04162 -0.04022 13 O -0.04376 0.00105 0.06378 14 O 0.00011 0.03050 -0.30844 15 O -0.00025 0.02514 0.42776 16 O -0.46885 -0.01676 -0.67375 17 O 0.46898 -0.01672 -0.67383 18 O -0.00169 -0.01591 0.02527 19 O 0.00009 -0.16574 0.17509 20 O -0.02857 0.01359 -0.06972 21 O 0.02867 0.01323 -0.06948 22 O 0.00498 -0.01069 0.03078 23 O 0.00543 -0.00449 0.02796 24 O -0.01489 -0.01372 0.02364 25 O 0.01939 -0.01040 0.01740 26 O -0.00121 0.01757 -0.03176 27 O -0.01708 0.03902 -0.01118 28 O 0.02339 0.04920 -0.01374 29 O 0.00004 -0.00035 -0.33172 30 O -0.00004 -0.00012 0.36090 31 O -0.46890 0.01679 -0.67383 32 O 0.46897 0.01672 -0.67389 33 O 0.00002 0.00172 -0.01806 34 O -0.00132 -0.00266 0.10984 35 O -0.02804 -0.01514 -0.07002 36 O 0.02813 -0.01495 -0.06992 37 O -0.01292 -0.00058 0.02664 38 O -0.00027 -0.00285 -0.01378 39 O -0.01397 0.01334 0.02469 40 O 0.01872 0.01040 0.01795 41 O -0.01479 -0.05903 -0.01957 42 O 0.01425 -0.03143 -0.00079 43 O 0.00005 0.00118 1.58909 44 O 0.00006 -0.00093 1.58899 45 O 0.00003 0.00010 1.62248 46 Ru 0.00002 -0.01584 1.63334 47 Ru 0.00024 0.00002 -2.52466 48 Ru 0.00056 0.06073 0.41108 49 Ru -0.00112 0.00082 -0.37226 50 Ru 0.00114 0.03723 -0.03678 51 Ru -0.00147 -0.00108 -0.02692 52 Ru -0.00572 -0.03443 0.02227 53 Ru 0.00226 -0.00332 0.03615 54 Ru 0.00003 0.01578 1.63324 55 Ru -0.00021 0.00429 -2.49652 56 Ru 0.00101 -0.06455 0.41384 57 Ru -0.00015 0.06872 -0.37386 58 Ru 0.00134 -0.03540 -0.03800 59 Ru 0.00370 -0.05352 -0.00929 60 Ru -0.00405 0.04409 0.02795 61 Ru -0.00383 0.01867 0.02450 62 Ru -0.00004 0.00002 1.64796 63 Ru -0.00018 -0.00443 -2.49686 64 Ru 0.00013 -0.00049 0.44046 65 Ru -0.00016 -0.06676 -0.37343 66 Ru 0.00158 0.00008 0.00067 67 Ru 0.00326 0.05694 -0.00802 68 Ru 0.00060 -0.01605 0.03090 69 O -0.02106 0.00568 0.02636 70 O -0.02102 -0.00853 0.02803 71 Ni -0.00124 0.00952 0.03161 72 O 0.02824 -0.00617 0.02234 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ORu O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197562 0.006944 20.171828 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.001812 0.002315 23.341401 ( 0.0000, 0.0000, 0.0000) 9 O 3.198988 -0.022857 22.763794 ( 0.0000, 0.0000, 0.0000) 10 O 1.256045 1.552861 21.418448 ( 0.0000, 0.0000, 0.0000) 11 O 5.138316 1.552748 21.417319 ( 0.0000, 0.0000, 0.0000) 12 O -0.000238 0.036579 25.787195 ( 0.0000, 0.0000, 0.0000) 13 O 4.406516 1.551984 24.660827 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197612 3.100094 20.171696 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001975 3.102146 23.340442 ( 0.0000, 0.0000, 0.0000) 23 O 3.199217 3.128340 22.764867 ( 0.0000, 0.0000, 0.0000) 24 O 1.236170 4.665137 21.411487 ( 0.0000, 0.0000, 0.0000) 25 O 5.160121 4.665935 21.409971 ( 0.0000, 0.0000, 0.0000) 26 O -0.001189 3.062862 25.789402 ( 0.0000, 0.0000, 0.0000) 27 O 4.448839 4.694023 24.746883 ( 0.0000, 0.0000, 0.0000) 28 O 1.945878 4.697482 24.743047 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197623 6.217112 20.163019 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002839 6.216052 23.393344 ( 0.0000, 0.0000, 0.0000) 38 O 3.197601 6.216117 22.560571 ( 0.0000, 0.0000, 0.0000) 39 O 1.236490 7.767903 21.411745 ( 0.0000, 0.0000, 0.0000) 40 O 5.159795 7.767199 21.410243 ( 0.0000, 0.0000, 0.0000) 41 O 4.450187 7.734120 24.745735 ( 0.0000, 0.0000, 0.0000) 42 O 1.943119 7.737312 24.745998 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000523 -0.005156 21.392560 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196150 1.553280 21.494062 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196637 -0.034824 24.928324 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003682 1.552454 24.697507 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000425 3.111278 21.392819 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195664 4.628485 21.450355 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195971 3.138700 24.928754 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000177 4.606254 24.617127 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000638 6.216307 21.418761 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196004 7.803988 21.450714 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000458 7.826229 24.617955 ( 0.0000, 0.0000, 0.0000) 69 O 3.183303 3.042535 26.617301 ( 0.0000, 0.0000, 0.0000) 70 O 3.181443 0.064828 26.617654 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.196377 6.216091 24.504057 ( 0.0000, 0.0000, 1.1000) 72 O 1.980567 1.551299 24.639130 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 01:35:20 -1.97 +inf -519.985356 3 1 -3.3305 iter: 2 01:36:14 -2.13 -2.09 -530.564405 3 1 -1.7127 iter: 3 01:37:09 -2.41 -1.58 -519.090449 3 1 -3.3064 iter: 4 01:38:03 -3.38 -2.86 -519.078929 2 1 -3.2810 iter: 5 01:38:57 -3.67 -3.02 -519.074043 2 1 -3.2865 iter: 6 01:39:53 -4.11 -3.17 -519.071841 2 1 -3.2854 iter: 7 01:40:47 -4.63 -3.22 -519.071139 2 1 -3.2805 iter: 8 01:41:42 -4.68 -3.26 -519.073717 2 1 -3.2946 iter: 9 01:42:36 -4.86 -3.17 -519.069226 2 1 -3.2761 iter: 10 01:43:31 -4.92 -3.38 -519.068979 2 1 -3.2710 iter: 11 01:44:26 -5.06 -3.44 -519.069258 2 1 -3.2592 iter: 12 01:45:20 -5.48 -3.45 -519.070489 2 1 -3.2770 iter: 13 01:46:15 -5.27 -3.40 -519.069106 2 1 -3.2604 iter: 14 01:47:09 -5.02 -3.56 -519.069184 2 1 -3.2586 iter: 15 01:48:04 -5.13 -3.66 -519.068986 2 1 -3.2552 iter: 16 01:48:58 -5.47 -3.75 -519.069215 2 1 -3.2597 iter: 17 01:49:52 -5.86 -3.70 -519.068653 2 1 -3.2525 iter: 18 01:50:47 -6.56 -3.93 -519.068609 2 1 -3.2510 iter: 19 01:51:41 -6.52 -4.02 -519.068609 2 1 -3.2523 Converged after 19 iterations. Dipole moment: (-56.523738, -51.789594, -0.185699) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -3.254103) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009406) 1 O ( 0.000000, 0.000000, -0.027700) 2 O ( 0.000000, 0.000000, 0.023030) 3 O ( 0.000000, 0.000000, 0.023032) 4 O ( 0.000000, 0.000000, 0.017018) 5 O ( 0.000000, 0.000000, -0.006467) 6 O ( 0.000000, 0.000000, -0.000362) 7 O ( 0.000000, 0.000000, -0.000250) 8 O ( 0.000000, 0.000000, 0.003453) 9 O ( 0.000000, 0.000000, 0.007198) 10 O ( 0.000000, 0.000000, 0.001410) 11 O ( 0.000000, 0.000000, 0.001590) 12 O ( 0.000000, 0.000000, -0.152761) 13 O ( 0.000000, 0.000000, -0.018891) 14 O ( 0.000000, 0.000000, 0.009451) 15 O ( 0.000000, 0.000000, -0.027706) 16 O ( 0.000000, 0.000000, 0.023767) 17 O ( 0.000000, 0.000000, 0.023775) 18 O ( 0.000000, 0.000000, 0.017078) 19 O ( 0.000000, 0.000000, -0.006358) 20 O ( 0.000000, 0.000000, 0.000670) 21 O ( 0.000000, 0.000000, 0.000724) 22 O ( 0.000000, 0.000000, 0.002936) 23 O ( 0.000000, 0.000000, 0.007123) 24 O ( 0.000000, 0.000000, -0.000544) 25 O ( 0.000000, 0.000000, -0.000627) 26 O ( 0.000000, 0.000000, -0.156179) 27 O ( 0.000000, 0.000000, -0.032578) 28 O ( 0.000000, 0.000000, -0.032231) 29 O ( 0.000000, 0.000000, 0.018738) 30 O ( 0.000000, 0.000000, -0.023828) 31 O ( 0.000000, 0.000000, 0.023732) 32 O ( 0.000000, 0.000000, 0.023734) 33 O ( 0.000000, 0.000000, 0.010741) 34 O ( 0.000000, 0.000000, -0.002811) 35 O ( 0.000000, 0.000000, 0.000670) 36 O ( 0.000000, 0.000000, 0.000719) 37 O ( 0.000000, 0.000000, -0.002721) 38 O ( 0.000000, 0.000000, -0.032467) 39 O ( 0.000000, 0.000000, -0.000502) 40 O ( 0.000000, 0.000000, -0.000555) 41 O ( 0.000000, 0.000000, -0.032890) 42 O ( 0.000000, 0.000000, -0.032401) 43 O ( 0.000000, 0.000000, -0.161542) 44 O ( 0.000000, 0.000000, -0.161562) 45 O ( 0.000000, 0.000000, -0.159984) 46 Ru ( 0.000000, 0.000000, 0.319240) 47 Ru ( 0.000000, 0.000000, -0.662764) 48 Ru ( 0.000000, 0.000000, 0.079870) 49 Ru ( 0.000000, 0.000000, -0.087989) 50 Ru ( 0.000000, 0.000000, 0.097309) 51 Ru ( 0.000000, 0.000000, 0.011715) 52 Ru ( 0.000000, 0.000000, 0.040812) 53 Ru ( 0.000000, 0.000000, -1.125145) 54 Ru ( 0.000000, 0.000000, 0.320122) 55 Ru ( 0.000000, 0.000000, -0.638102) 56 Ru ( 0.000000, 0.000000, 0.080116) 57 Ru ( 0.000000, 0.000000, -0.015205) 58 Ru ( 0.000000, 0.000000, 0.096560) 59 Ru ( 0.000000, 0.000000, 0.194022) 60 Ru ( 0.000000, 0.000000, 0.038958) 61 Ru ( 0.000000, 0.000000, 0.246508) 62 Ru ( 0.000000, 0.000000, 0.345196) 63 Ru ( 0.000000, 0.000000, -0.637823) 64 Ru ( 0.000000, 0.000000, 0.060777) 65 Ru ( 0.000000, 0.000000, -0.015129) 66 Ru ( 0.000000, 0.000000, -0.159731) 67 Ru ( 0.000000, 0.000000, 0.194735) 68 Ru ( 0.000000, 0.000000, 0.240939) 69 O ( 0.000000, 0.000000, 0.035447) 70 O ( 0.000000, 0.000000, 0.035997) 71 Ni ( 0.000000, 0.000000, -1.150606) 72 O ( 0.000000, 0.000000, -0.019407) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +393.976196 Potential: -552.587469 External: +0.000000 XC: -383.130349 Entropy (-ST): -0.319628 Local: +22.832826 -------------------------- Free energy: -519.228424 Extrapolated: -519.068609 Dipole-layer corrected work functions: 5.632416, 6.195812 eV Spin contamination: 3.076551 electrons Fermi level: -5.91411 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.88147 0.11412 -6.08955 0.32365 0 338 -5.85431 0.07740 -6.05395 0.31417 0 339 -5.78190 0.02211 -5.97851 0.26126 0 340 -5.76877 0.01727 -5.93824 0.20611 1 337 -5.92840 0.19031 -6.08565 0.32288 1 338 -5.85401 0.07703 -6.02262 0.29918 1 339 -5.76857 0.01721 -5.97933 0.26219 1 340 -5.71827 0.00650 -5.88427 0.11835 No gap Forces in eV/Ang: 0 O 0.00064 -0.03357 -0.31143 1 O -0.00033 -0.02652 0.42275 2 O -0.47429 0.00001 -0.67303 3 O 0.47400 0.00004 -0.67308 4 O -0.00554 -0.08589 -0.00513 5 O 0.00199 0.17555 0.17112 6 O 0.03831 -0.00095 -0.08918 7 O -0.03886 -0.00097 -0.08826 8 O -0.01940 -0.13332 0.01969 9 O -0.00019 -0.02543 0.01484 10 O -0.06682 -0.00802 -0.03222 11 O 0.06007 -0.00722 -0.01915 12 O -0.01634 0.05803 0.10809 13 O 0.10119 0.00984 0.03621 14 O 0.00063 0.03219 -0.31134 15 O -0.00044 0.02743 0.42311 16 O -0.47862 -0.01684 -0.67510 17 O 0.47870 -0.01684 -0.67503 18 O -0.00531 0.08503 -0.00217 19 O 0.00236 -0.18244 0.17390 20 O -0.03328 -0.00015 -0.07293 21 O 0.03264 0.00019 -0.07136 22 O -0.01108 0.15354 0.05089 23 O -0.00711 0.02635 -0.00924 24 O 0.02843 0.00679 -0.02353 25 O -0.06574 0.00026 -0.01401 26 O 0.00496 0.04531 0.06707 27 O 0.07504 -0.24683 0.16893 28 O -0.11009 -0.25222 0.17678 29 O -0.00003 -0.00039 -0.33594 30 O -0.00037 0.00037 0.35239 31 O -0.47876 0.01675 -0.67510 32 O 0.47906 0.01678 -0.67503 33 O -0.01108 -0.00699 0.20278 34 O 0.00983 -0.00166 0.18724 35 O -0.03290 -0.00022 -0.07375 36 O 0.03210 -0.00074 -0.07251 37 O 0.03386 -0.00076 0.14749 38 O -0.00522 0.00640 0.07126 39 O 0.02259 -0.02170 -0.02470 40 O -0.05479 -0.01421 -0.01629 41 O 0.03035 0.27995 0.18263 42 O -0.03242 0.19800 0.14123 43 O 0.00005 0.00352 1.61806 44 O -0.00005 -0.00320 1.61809 45 O 0.00018 0.00004 1.65566 46 Ru 0.00014 -0.01783 1.64699 47 Ru 0.00058 -0.00046 -2.52781 48 Ru 0.00139 0.06778 0.43984 49 Ru 0.00018 0.00108 -0.38815 50 Ru -0.00328 -0.01972 0.08621 51 Ru 0.02281 0.00527 0.02894 52 Ru -0.02687 -0.21222 -0.15095 53 Ru 0.02112 -0.00888 0.11343 54 Ru 0.00010 0.01765 1.64644 55 Ru -0.00047 0.00501 -2.50356 56 Ru 0.00206 -0.07170 0.43650 57 Ru -0.00097 0.08512 -0.37404 58 Ru -0.00792 0.03462 0.07427 59 Ru 0.06691 0.03292 -0.09231 60 Ru -0.03772 0.21850 -0.19019 61 Ru 0.00634 0.03677 -0.26374 62 Ru 0.00003 0.00017 1.65808 63 Ru -0.00087 -0.00486 -2.50324 64 Ru 0.00159 -0.00171 0.39274 65 Ru -0.00059 -0.08369 -0.37344 66 Ru -0.02400 0.00807 -0.06466 67 Ru 0.05677 -0.03800 -0.10462 68 Ru -0.02270 -0.12700 -0.29643 69 O -0.01892 0.02200 0.13415 70 O 0.01101 -0.03115 0.09934 71 Ni 0.00770 -0.00425 -0.15537 72 O -0.00967 0.00694 0.05031 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ORu O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197726 0.001202 20.169546 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.002525 -0.003125 23.337912 ( 0.0000, 0.0000, 0.0000) 9 O 3.197847 -0.024671 22.760880 ( 0.0000, 0.0000, 0.0000) 10 O 1.253333 1.552557 21.416554 ( 0.0000, 0.0000, 0.0000) 11 O 5.141409 1.552419 21.416547 ( 0.0000, 0.0000, 0.0000) 12 O 0.000027 0.041521 25.792252 ( 0.0000, 0.0000, 0.0000) 13 O 4.410306 1.552047 24.653216 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197864 3.105875 20.169896 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002683 3.108413 23.337395 ( 0.0000, 0.0000, 0.0000) 23 O 3.197948 3.130758 22.760560 ( 0.0000, 0.0000, 0.0000) 24 O 1.237558 4.667796 21.408804 ( 0.0000, 0.0000, 0.0000) 25 O 5.157609 4.668002 21.408664 ( 0.0000, 0.0000, 0.0000) 26 O -0.001014 3.061963 25.793369 ( 0.0000, 0.0000, 0.0000) 27 O 4.453311 4.684081 24.753041 ( 0.0000, 0.0000, 0.0000) 28 O 1.940095 4.685852 24.751082 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197546 6.216704 20.169909 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000763 6.215811 23.392355 ( 0.0000, 0.0000, 0.0000) 38 O 3.197691 6.216580 22.564685 ( 0.0000, 0.0000, 0.0000) 39 O 1.237646 7.765119 21.408831 ( 0.0000, 0.0000, 0.0000) 40 O 5.157495 7.764928 21.408731 ( 0.0000, 0.0000, 0.0000) 41 O 4.453421 7.746712 24.753146 ( 0.0000, 0.0000, 0.0000) 42 O 1.940057 7.745617 24.751704 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000443 -0.007920 21.393992 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197080 1.553122 21.491793 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195816 -0.034817 24.922205 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002559 1.552667 24.701581 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000435 3.114312 21.393887 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197113 4.632125 21.447731 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195560 3.138293 24.921783 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000465 4.604699 24.607285 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000129 6.216398 21.413944 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197148 7.800904 21.447845 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000307 7.826138 24.607078 ( 0.0000, 0.0000, 0.0000) 69 O 3.185812 3.038172 26.613229 ( 0.0000, 0.0000, 0.0000) 70 O 3.185542 0.069360 26.613527 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197177 6.214958 24.496752 ( 0.0000, 0.0000, 1.1000) 72 O 1.979017 1.551885 24.638216 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 01:54:05 -2.26 +inf -519.280843 3 1 -3.0531 iter: 2 01:54:59 -2.77 -2.49 -520.214321 3 1 -3.5496 iter: 3 01:55:54 -3.17 -2.04 -519.108968 3 1 -3.2864 iter: 4 01:56:48 -4.03 -2.93 -519.098115 3 1 -3.3244 iter: 5 01:57:42 -4.27 -3.03 -519.086006 3 1 -3.3756 iter: 6 01:58:37 -4.89 -3.34 -519.086102 2 1 -3.3611 iter: 7 01:59:31 -4.77 -3.36 -519.086431 3 1 -3.3504 iter: 8 02:00:26 -5.00 -3.31 -519.084319 2 1 -3.3517 iter: 9 02:01:20 -5.32 -3.52 -519.084280 2 1 -3.3445 iter: 10 02:02:15 -5.44 -3.57 -519.084243 2 1 -3.3248 iter: 11 02:03:09 -5.35 -3.63 -519.084729 2 1 -3.3236 iter: 12 02:04:04 -5.56 -3.63 -519.084273 2 1 -3.3151 iter: 13 02:04:58 -5.52 -3.72 -519.084495 2 1 -3.3107 iter: 14 02:05:53 -5.48 -3.88 -519.084422 2 1 -3.3081 iter: 15 02:06:48 -5.80 -3.98 -519.084578 2 1 -3.2954 iter: 16 02:07:42 -6.08 -4.00 -519.084751 2 1 -3.2733 Converged after 16 iterations. Dipole moment: (-56.557528, -51.126513, -0.194274) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -3.285566) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009730) 1 O ( 0.000000, 0.000000, -0.027646) 2 O ( 0.000000, 0.000000, 0.022694) 3 O ( 0.000000, 0.000000, 0.022703) 4 O ( 0.000000, 0.000000, 0.017195) 5 O ( 0.000000, 0.000000, -0.006610) 6 O ( 0.000000, 0.000000, -0.000350) 7 O ( 0.000000, 0.000000, -0.000320) 8 O ( 0.000000, 0.000000, 0.004052) 9 O ( 0.000000, 0.000000, 0.007537) 10 O ( 0.000000, 0.000000, 0.001088) 11 O ( 0.000000, 0.000000, 0.001228) 12 O ( 0.000000, 0.000000, -0.160575) 13 O ( 0.000000, 0.000000, -0.020461) 14 O ( 0.000000, 0.000000, 0.009734) 15 O ( 0.000000, 0.000000, -0.027630) 16 O ( 0.000000, 0.000000, 0.023462) 17 O ( 0.000000, 0.000000, 0.023459) 18 O ( 0.000000, 0.000000, 0.017043) 19 O ( 0.000000, 0.000000, -0.006569) 20 O ( 0.000000, 0.000000, 0.000721) 21 O ( 0.000000, 0.000000, 0.000732) 22 O ( 0.000000, 0.000000, 0.003791) 23 O ( 0.000000, 0.000000, 0.007394) 24 O ( 0.000000, 0.000000, -0.001014) 25 O ( 0.000000, 0.000000, -0.000989) 26 O ( 0.000000, 0.000000, -0.160897) 27 O ( 0.000000, 0.000000, -0.031574) 28 O ( 0.000000, 0.000000, -0.031312) 29 O ( 0.000000, 0.000000, 0.018942) 30 O ( 0.000000, 0.000000, -0.023322) 31 O ( 0.000000, 0.000000, 0.023439) 32 O ( 0.000000, 0.000000, 0.023435) 33 O ( 0.000000, 0.000000, 0.011234) 34 O ( 0.000000, 0.000000, -0.003005) 35 O ( 0.000000, 0.000000, 0.000707) 36 O ( 0.000000, 0.000000, 0.000714) 37 O ( 0.000000, 0.000000, -0.000761) 38 O ( 0.000000, 0.000000, -0.033820) 39 O ( 0.000000, 0.000000, -0.000985) 40 O ( 0.000000, 0.000000, -0.000943) 41 O ( 0.000000, 0.000000, -0.031574) 42 O ( 0.000000, 0.000000, -0.031361) 43 O ( 0.000000, 0.000000, -0.161980) 44 O ( 0.000000, 0.000000, -0.161986) 45 O ( 0.000000, 0.000000, -0.159789) 46 Ru ( 0.000000, 0.000000, 0.316530) 47 Ru ( 0.000000, 0.000000, -0.665528) 48 Ru ( 0.000000, 0.000000, 0.079821) 49 Ru ( 0.000000, 0.000000, -0.085211) 50 Ru ( 0.000000, 0.000000, 0.093039) 51 Ru ( 0.000000, 0.000000, 0.004676) 52 Ru ( 0.000000, 0.000000, 0.041467) 53 Ru ( 0.000000, 0.000000, -1.170929) 54 Ru ( 0.000000, 0.000000, 0.317077) 55 Ru ( 0.000000, 0.000000, -0.633654) 56 Ru ( 0.000000, 0.000000, 0.079869) 57 Ru ( 0.000000, 0.000000, -0.010847) 58 Ru ( 0.000000, 0.000000, 0.092208) 59 Ru ( 0.000000, 0.000000, 0.196196) 60 Ru ( 0.000000, 0.000000, 0.041622) 61 Ru ( 0.000000, 0.000000, 0.273728) 62 Ru ( 0.000000, 0.000000, 0.340225) 63 Ru ( 0.000000, 0.000000, -0.633781) 64 Ru ( 0.000000, 0.000000, 0.058998) 65 Ru ( 0.000000, 0.000000, -0.011054) 66 Ru ( 0.000000, 0.000000, -0.173139) 67 Ru ( 0.000000, 0.000000, 0.197661) 68 Ru ( 0.000000, 0.000000, 0.270823) 69 O ( 0.000000, 0.000000, 0.036652) 70 O ( 0.000000, 0.000000, 0.036291) 71 Ni ( 0.000000, 0.000000, -1.163105) 72 O ( 0.000000, 0.000000, -0.020749) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +395.455947 Potential: -553.766600 External: +0.000000 XC: -383.437839 Entropy (-ST): -0.317681 Local: +22.822582 -------------------------- Free energy: -519.243592 Extrapolated: -519.084751 Dipole-layer corrected work functions: 5.629123, 6.218534 eV Spin contamination: 3.125177 electrons Fermi level: -5.92383 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.89208 0.11547 -6.10234 0.32421 0 338 -5.86162 0.07457 -6.06514 0.31469 0 339 -5.79162 0.02212 -5.99070 0.26402 0 340 -5.77908 0.01747 -5.94990 0.20916 1 337 -5.93865 0.19119 -6.09769 0.32334 1 338 -5.86478 0.07829 -6.03415 0.30027 1 339 -5.78037 0.01790 -5.99302 0.26653 1 340 -5.72690 0.00637 -5.88981 0.11206 No gap Forces in eV/Ang: 0 O 0.00013 -0.03247 -0.31021 1 O -0.00013 -0.02765 0.42005 2 O -0.47139 -0.00001 -0.66988 3 O 0.47122 -0.00001 -0.66991 4 O -0.00136 0.01623 0.01579 5 O -0.00105 0.15729 0.17877 6 O 0.03196 -0.00025 -0.07384 7 O -0.03158 -0.00016 -0.07452 8 O 0.00593 0.02305 0.02196 9 O 0.00100 -0.00938 0.00229 10 O -0.00640 0.00086 0.01366 11 O 0.00415 0.00118 0.00763 12 O 0.00113 -0.05993 -0.02649 13 O -0.02665 0.00578 0.05986 14 O 0.00008 0.03116 -0.30987 15 O -0.00025 0.02857 0.41934 16 O -0.47502 -0.01692 -0.67227 17 O 0.47512 -0.01688 -0.67226 18 O -0.00217 -0.01738 0.01521 19 O -0.00086 -0.16560 0.17832 20 O -0.02787 0.01639 -0.06739 21 O 0.02824 0.01580 -0.06803 22 O 0.00416 -0.02730 0.01790 23 O 0.00101 0.00760 0.00503 24 O -0.00795 -0.00797 0.02227 25 O 0.01212 -0.00348 0.01794 26 O -0.00215 0.03753 -0.02091 27 O -0.01820 0.02037 -0.00265 28 O 0.02046 0.02656 -0.00225 29 O -0.00014 -0.00045 -0.33069 30 O -0.00007 -0.00007 0.34301 31 O -0.47508 0.01690 -0.67235 32 O 0.47521 0.01686 -0.67233 33 O -0.00126 0.00093 -0.02153 34 O -0.00172 -0.00275 0.10984 35 O -0.02788 -0.01817 -0.06735 36 O 0.02821 -0.01771 -0.06835 37 O -0.00686 -0.00570 0.00339 38 O -0.00102 -0.00147 -0.00393 39 O -0.00766 0.00626 0.02143 40 O 0.01075 0.00283 0.01718 41 O -0.02411 -0.03155 0.00202 42 O 0.01597 -0.02381 0.00287 43 O 0.00003 0.00162 1.62055 44 O 0.00005 -0.00141 1.62057 45 O 0.00003 0.00017 1.65717 46 Ru -0.00000 -0.01648 1.64867 47 Ru 0.00027 -0.00026 -2.52378 48 Ru 0.00133 0.07363 0.41669 49 Ru -0.00177 0.00108 -0.37591 50 Ru 0.00373 0.02141 -0.01165 51 Ru -0.00211 -0.00163 -0.02210 52 Ru -0.02715 -0.00461 0.01351 53 Ru 0.00814 -0.00249 -0.04980 54 Ru -0.00003 0.01632 1.64836 55 Ru -0.00020 0.00461 -2.49359 56 Ru 0.00165 -0.07793 0.41981 57 Ru -0.00130 0.07725 -0.37712 58 Ru 0.00357 -0.02207 -0.00878 59 Ru -0.00083 -0.04243 0.03387 60 Ru 0.00150 0.02460 0.01388 61 Ru -0.01047 0.02244 -0.02477 62 Ru -0.00007 0.00015 1.66232 63 Ru -0.00024 -0.00451 -2.49395 64 Ru 0.00165 0.00011 0.47072 65 Ru -0.00132 -0.07548 -0.37663 66 Ru -0.00629 -0.00278 0.05025 67 Ru -0.00052 0.04647 0.03124 68 Ru 0.00606 -0.01016 -0.00245 69 O -0.02415 0.00106 0.00217 70 O -0.02635 -0.00424 0.00329 71 Ni 0.00196 0.00108 -0.01397 72 O 0.02308 -0.00902 0.01646 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ORu O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197667 0.002069 20.170142 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.002378 -0.002392 23.338802 ( 0.0000, 0.0000, 0.0000) 9 O 3.197991 -0.024549 22.761652 ( 0.0000, 0.0000, 0.0000) 10 O 1.253554 1.552582 21.417034 ( 0.0000, 0.0000, 0.0000) 11 O 5.141051 1.552458 21.416814 ( 0.0000, 0.0000, 0.0000) 12 O -0.000069 0.040373 25.791668 ( 0.0000, 0.0000, 0.0000) 13 O 4.409610 1.552168 24.655430 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197778 3.104978 20.170411 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002532 3.107538 23.338225 ( 0.0000, 0.0000, 0.0000) 23 O 3.198100 3.130502 22.761565 ( 0.0000, 0.0000, 0.0000) 24 O 1.237317 4.667351 21.409475 ( 0.0000, 0.0000, 0.0000) 25 O 5.157956 4.667686 21.409113 ( 0.0000, 0.0000, 0.0000) 26 O -0.001098 3.062376 25.792946 ( 0.0000, 0.0000, 0.0000) 27 O 4.452489 4.685308 24.752978 ( 0.0000, 0.0000, 0.0000) 28 O 1.941051 4.687408 24.750862 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197503 6.216740 20.169201 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001058 6.215779 23.393113 ( 0.0000, 0.0000, 0.0000) 38 O 3.197622 6.216492 22.564297 ( 0.0000, 0.0000, 0.0000) 39 O 1.237437 7.765532 21.409527 ( 0.0000, 0.0000, 0.0000) 40 O 5.157810 7.765236 21.409194 ( 0.0000, 0.0000, 0.0000) 41 O 4.452664 7.744993 24.752926 ( 0.0000, 0.0000, 0.0000) 42 O 1.940702 7.744611 24.751857 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000448 -0.007471 21.393915 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196909 1.553127 21.492335 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195631 -0.034896 24.923716 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002651 1.552596 24.700632 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000437 3.113816 21.393904 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196925 4.631352 21.448688 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195613 3.138676 24.923363 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000503 4.605167 24.608404 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000148 6.216355 21.415448 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197008 7.801600 21.448785 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000144 7.825941 24.608556 ( 0.0000, 0.0000, 0.0000) 69 O 3.185082 3.038288 26.614713 ( 0.0000, 0.0000, 0.0000) 70 O 3.184833 0.069073 26.614944 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197072 6.215150 24.497917 ( 0.0000, 0.0000, 1.1000) 72 O 1.979454 1.551659 24.638800 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 02:10:05 -3.16 +inf -520.678352 3 1 -3.4664 iter: 2 02:11:00 -2.00 -1.94 -544.036747 3 1 -0.9487 iter: 3 02:11:55 -2.24 -1.42 -519.146032 4 1 -3.2639 iter: 4 02:12:49 -3.01 -2.61 -519.128689 3 1 -3.2926 iter: 5 02:13:44 -3.14 -2.81 -519.084453 3 1 -3.4168 iter: 6 02:14:38 -4.05 -3.23 -519.089016 3 1 -3.3990 iter: 7 02:15:33 -3.99 -3.22 -519.085242 3 1 -3.4387 iter: 8 02:16:27 -4.96 -3.32 -519.082530 2 1 -3.4296 iter: 9 02:17:22 -5.03 -3.62 -519.082498 3 1 -3.4205 iter: 10 02:18:16 -5.18 -3.74 -519.083425 2 1 -3.4020 iter: 11 02:19:11 -5.37 -3.83 -519.083584 2 1 -3.3769 iter: 12 02:20:06 -6.04 -3.91 -519.083700 2 1 -3.3722 iter: 13 02:21:00 -6.15 -3.94 -519.083687 2 1 -3.3614 iter: 14 02:21:55 -6.19 -4.01 -519.083796 2 1 -3.3498 Converged after 14 iterations. Dipole moment: (-56.548274, -51.203933, -0.194022) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -3.367290) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.008880) 1 O ( 0.000000, 0.000000, -0.027927) 2 O ( 0.000000, 0.000000, 0.020744) 3 O ( 0.000000, 0.000000, 0.020753) 4 O ( 0.000000, 0.000000, 0.017161) 5 O ( 0.000000, 0.000000, -0.006159) 6 O ( 0.000000, 0.000000, -0.000481) 7 O ( 0.000000, 0.000000, -0.000443) 8 O ( 0.000000, 0.000000, 0.003688) 9 O ( 0.000000, 0.000000, 0.007509) 10 O ( 0.000000, 0.000000, 0.001140) 11 O ( 0.000000, 0.000000, 0.001281) 12 O ( 0.000000, 0.000000, -0.159238) 13 O ( 0.000000, 0.000000, -0.020256) 14 O ( 0.000000, 0.000000, 0.008880) 15 O ( 0.000000, 0.000000, -0.027914) 16 O ( 0.000000, 0.000000, 0.021374) 17 O ( 0.000000, 0.000000, 0.021374) 18 O ( 0.000000, 0.000000, 0.017022) 19 O ( 0.000000, 0.000000, -0.006105) 20 O ( 0.000000, 0.000000, 0.000584) 21 O ( 0.000000, 0.000000, 0.000598) 22 O ( 0.000000, 0.000000, 0.003403) 23 O ( 0.000000, 0.000000, 0.007357) 24 O ( 0.000000, 0.000000, -0.000890) 25 O ( 0.000000, 0.000000, -0.000881) 26 O ( 0.000000, 0.000000, -0.160207) 27 O ( 0.000000, 0.000000, -0.031894) 28 O ( 0.000000, 0.000000, -0.031635) 29 O ( 0.000000, 0.000000, 0.017633) 30 O ( 0.000000, 0.000000, -0.023538) 31 O ( 0.000000, 0.000000, 0.021353) 32 O ( 0.000000, 0.000000, 0.021349) 33 O ( 0.000000, 0.000000, 0.011150) 34 O ( 0.000000, 0.000000, -0.002404) 35 O ( 0.000000, 0.000000, 0.000573) 36 O ( 0.000000, 0.000000, 0.000586) 37 O ( 0.000000, 0.000000, -0.001230) 38 O ( 0.000000, 0.000000, -0.033688) 39 O ( 0.000000, 0.000000, -0.000861) 40 O ( 0.000000, 0.000000, -0.000834) 41 O ( 0.000000, 0.000000, -0.031971) 42 O ( 0.000000, 0.000000, -0.031703) 43 O ( 0.000000, 0.000000, -0.161026) 44 O ( 0.000000, 0.000000, -0.161039) 45 O ( 0.000000, 0.000000, -0.158459) 46 Ru ( 0.000000, 0.000000, 0.292963) 47 Ru ( 0.000000, 0.000000, -0.660733) 48 Ru ( 0.000000, 0.000000, 0.076749) 49 Ru ( 0.000000, 0.000000, -0.082001) 50 Ru ( 0.000000, 0.000000, 0.091971) 51 Ru ( 0.000000, 0.000000, 0.008504) 52 Ru ( 0.000000, 0.000000, 0.041775) 53 Ru ( 0.000000, 0.000000, -1.163480) 54 Ru ( 0.000000, 0.000000, 0.293505) 55 Ru ( 0.000000, 0.000000, -0.627077) 56 Ru ( 0.000000, 0.000000, 0.076946) 57 Ru ( 0.000000, 0.000000, -0.010782) 58 Ru ( 0.000000, 0.000000, 0.091358) 59 Ru ( 0.000000, 0.000000, 0.193407) 60 Ru ( 0.000000, 0.000000, 0.041661) 61 Ru ( 0.000000, 0.000000, 0.264811) 62 Ru ( 0.000000, 0.000000, 0.312956) 63 Ru ( 0.000000, 0.000000, -0.626972) 64 Ru ( 0.000000, 0.000000, 0.057053) 65 Ru ( 0.000000, 0.000000, -0.010867) 66 Ru ( 0.000000, 0.000000, -0.165303) 67 Ru ( 0.000000, 0.000000, 0.195455) 68 Ru ( 0.000000, 0.000000, 0.261751) 69 O ( 0.000000, 0.000000, 0.036429) 70 O ( 0.000000, 0.000000, 0.036201) 71 Ni ( 0.000000, 0.000000, -1.160811) 72 O ( 0.000000, 0.000000, -0.020588) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +395.698549 Potential: -554.093846 External: +0.000000 XC: -383.356552 Entropy (-ST): -0.318961 Local: +22.827534 -------------------------- Free energy: -519.243276 Extrapolated: -519.083796 Dipole-layer corrected work functions: 5.633630, 6.222276 eV Spin contamination: 2.991271 electrons Fermi level: -5.92795 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.88973 0.10590 -6.10635 0.32419 0 338 -5.86562 0.07442 -6.06975 0.31486 0 339 -5.79516 0.02188 -5.99683 0.26620 0 340 -5.78234 0.01718 -5.95344 0.20825 1 337 -5.94013 0.18686 -6.10206 0.32339 1 338 -5.86672 0.07571 -6.03905 0.30073 1 339 -5.78457 0.01792 -5.99721 0.26661 1 340 -5.73017 0.00626 -5.89853 0.11900 No gap Forces in eV/Ang: 0 O 0.00022 -0.03187 -0.32782 1 O -0.00014 -0.02533 0.42374 2 O -0.47263 -0.00001 -0.67458 3 O 0.47246 -0.00000 -0.67466 4 O -0.00305 -0.00635 0.01962 5 O 0.00057 0.16277 0.17541 6 O 0.03525 -0.00049 -0.08099 7 O -0.03518 -0.00042 -0.08079 8 O -0.00271 -0.00454 0.02672 9 O 0.00526 -0.01458 0.00579 10 O -0.01938 -0.00150 0.00488 11 O 0.01611 -0.00044 0.00439 12 O -0.00800 -0.04149 0.00387 13 O -0.00042 0.00879 0.07345 14 O 0.00023 0.03042 -0.32766 15 O -0.00024 0.02620 0.42340 16 O -0.47568 -0.01681 -0.67738 17 O 0.47580 -0.01680 -0.67736 18 O -0.00359 0.00418 0.02070 19 O 0.00055 -0.17066 0.17518 20 O -0.03000 0.01006 -0.07027 21 O 0.02983 0.00994 -0.06991 22 O -0.00011 0.00447 0.03212 23 O 0.00163 0.01114 0.00689 24 O 0.00323 -0.00978 0.01160 25 O -0.00650 -0.00741 0.00919 26 O 0.00129 0.04061 0.00226 27 O 0.00656 -0.03060 0.03516 28 O -0.01371 -0.02507 0.03815 29 O -0.00002 -0.00036 -0.35114 30 O -0.00011 0.00011 0.34856 31 O -0.47584 0.01678 -0.67748 32 O 0.47601 0.01677 -0.67746 33 O -0.00406 -0.00021 0.01353 34 O 0.00201 -0.00252 0.12602 35 O -0.02965 -0.01133 -0.07070 36 O 0.02942 -0.01137 -0.07047 37 O 0.00172 -0.00684 0.04206 38 O -0.00270 -0.00019 0.00092 39 O 0.00134 0.00437 0.01172 40 O -0.00439 0.00288 0.00897 41 O -0.01015 0.02417 0.04093 42 O 0.00040 0.01900 0.03314 43 O 0.00006 0.00400 1.61349 44 O 0.00005 -0.00370 1.61341 45 O 0.00005 0.00007 1.65242 46 Ru 0.00002 -0.01674 1.61940 47 Ru 0.00035 -0.00008 -2.52484 48 Ru 0.00091 0.06491 0.42830 49 Ru -0.00091 0.00102 -0.37785 50 Ru 0.00007 0.01188 0.00268 51 Ru 0.00653 0.00099 -0.00897 52 Ru -0.00549 -0.05542 0.00553 53 Ru 0.00425 -0.00283 0.05863 54 Ru -0.00001 0.01667 1.61909 55 Ru -0.00027 0.00240 -2.49377 56 Ru 0.00130 -0.06892 0.42972 57 Ru -0.00046 0.07641 -0.37128 58 Ru -0.00057 -0.00850 -0.00245 59 Ru 0.01747 -0.01018 -0.03954 60 Ru -0.00890 0.05944 0.00460 61 Ru -0.00033 0.00849 -0.04673 62 Ru -0.00005 0.00005 1.63365 63 Ru -0.00039 -0.00250 -2.49377 64 Ru 0.00062 -0.00099 0.44689 65 Ru -0.00032 -0.07478 -0.37073 66 Ru -0.00274 0.00221 -0.03638 67 Ru 0.01521 0.01045 -0.04037 68 Ru -0.00854 -0.03114 -0.05312 69 O -0.03465 0.01626 0.03271 70 O -0.02274 -0.02265 0.03016 71 Ni 0.00142 0.00421 -0.02736 72 O 0.00959 -0.01131 0.02806 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ORu O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197570 0.002544 20.171072 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.002284 -0.001956 23.340055 ( 0.0000, 0.0000, 0.0000) 9 O 3.198075 -0.024719 22.762904 ( 0.0000, 0.0000, 0.0000) 10 O 1.253414 1.552544 21.417625 ( 0.0000, 0.0000, 0.0000) 11 O 5.140955 1.552459 21.417255 ( 0.0000, 0.0000, 0.0000) 12 O -0.000324 0.039219 25.791807 ( 0.0000, 0.0000, 0.0000) 13 O 4.408988 1.552487 24.658785 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197644 3.104427 20.171300 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002373 3.106994 23.339499 ( 0.0000, 0.0000, 0.0000) 23 O 3.198136 3.130471 22.763055 ( 0.0000, 0.0000, 0.0000) 24 O 1.237160 4.666955 21.410294 ( 0.0000, 0.0000, 0.0000) 25 O 5.158071 4.667421 21.409786 ( 0.0000, 0.0000, 0.0000) 26 O -0.001233 3.062794 25.793241 ( 0.0000, 0.0000, 0.0000) 27 O 4.451917 4.685658 24.754699 ( 0.0000, 0.0000, 0.0000) 28 O 1.941579 4.688130 24.752741 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197384 6.216734 20.169193 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001182 6.215640 23.394827 ( 0.0000, 0.0000, 0.0000) 38 O 3.197459 6.216404 22.564521 ( 0.0000, 0.0000, 0.0000) 39 O 1.237289 7.765819 21.410370 ( 0.0000, 0.0000, 0.0000) 40 O 5.157921 7.765416 21.409864 ( 0.0000, 0.0000, 0.0000) 41 O 4.451949 7.744112 24.754541 ( 0.0000, 0.0000, 0.0000) 42 O 1.941210 7.744444 24.754005 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000501 -0.007240 21.394098 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196789 1.553130 21.493321 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195475 -0.035112 24.926307 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002729 1.552515 24.700649 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000494 3.113545 21.394123 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196887 4.630865 21.449503 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195593 3.139205 24.926022 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000505 4.605421 24.609407 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000237 6.216333 21.416477 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197004 7.801990 21.449572 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000099 7.825672 24.609759 ( 0.0000, 0.0000, 0.0000) 69 O 3.183905 3.037141 26.617585 ( 0.0000, 0.0000, 0.0000) 70 O 3.184401 0.069836 26.617727 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.196981 6.215382 24.499531 ( 0.0000, 0.0000, 1.1000) 72 O 1.979871 1.551214 24.640059 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 02:24:18 -3.12 +inf -520.676442 3 1 -3.6019 iter: 2 02:25:13 -2.00 -1.94 -543.739869 3 1 -0.9940 iter: 3 02:26:07 -2.24 -1.43 -519.134367 4 1 -3.3299 iter: 4 02:27:01 -3.02 -2.65 -519.110043 3 1 -3.3421 iter: 5 02:27:56 -3.23 -2.90 -519.085963 2 1 -3.4151 iter: 6 02:28:50 -4.06 -3.30 -519.087375 2 1 -3.3981 iter: 7 02:29:45 -4.07 -3.32 -519.085941 3 1 -3.4236 iter: 8 02:30:39 -4.98 -3.35 -519.083406 2 1 -3.4116 iter: 9 02:31:34 -5.02 -3.61 -519.083024 2 1 -3.3940 iter: 10 02:32:28 -5.22 -3.78 -519.083658 2 1 -3.3675 iter: 11 02:33:22 -5.52 -3.95 -519.083948 2 1 -3.3452 iter: 12 02:34:17 -5.91 -4.06 -519.084271 2 1 -3.3262 iter: 13 02:35:12 -6.10 -4.09 -519.084483 2 1 -3.3019 Converged after 13 iterations. Dipole moment: (-56.524483, -51.225747, -0.193446) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -3.314098) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009245) 1 O ( 0.000000, 0.000000, -0.027778) 2 O ( 0.000000, 0.000000, 0.021972) 3 O ( 0.000000, 0.000000, 0.021982) 4 O ( 0.000000, 0.000000, 0.017343) 5 O ( 0.000000, 0.000000, -0.006332) 6 O ( 0.000000, 0.000000, -0.000423) 7 O ( 0.000000, 0.000000, -0.000381) 8 O ( 0.000000, 0.000000, 0.003723) 9 O ( 0.000000, 0.000000, 0.007519) 10 O ( 0.000000, 0.000000, 0.001205) 11 O ( 0.000000, 0.000000, 0.001343) 12 O ( 0.000000, 0.000000, -0.158772) 13 O ( 0.000000, 0.000000, -0.020272) 14 O ( 0.000000, 0.000000, 0.009253) 15 O ( 0.000000, 0.000000, -0.027771) 16 O ( 0.000000, 0.000000, 0.022648) 17 O ( 0.000000, 0.000000, 0.022648) 18 O ( 0.000000, 0.000000, 0.017237) 19 O ( 0.000000, 0.000000, -0.006269) 20 O ( 0.000000, 0.000000, 0.000635) 21 O ( 0.000000, 0.000000, 0.000651) 22 O ( 0.000000, 0.000000, 0.003402) 23 O ( 0.000000, 0.000000, 0.007369) 24 O ( 0.000000, 0.000000, -0.000864) 25 O ( 0.000000, 0.000000, -0.000870) 26 O ( 0.000000, 0.000000, -0.160167) 27 O ( 0.000000, 0.000000, -0.032101) 28 O ( 0.000000, 0.000000, -0.031759) 29 O ( 0.000000, 0.000000, 0.018057) 30 O ( 0.000000, 0.000000, -0.023439) 31 O ( 0.000000, 0.000000, 0.022627) 32 O ( 0.000000, 0.000000, 0.022618) 33 O ( 0.000000, 0.000000, 0.011277) 34 O ( 0.000000, 0.000000, -0.002673) 35 O ( 0.000000, 0.000000, 0.000627) 36 O ( 0.000000, 0.000000, 0.000644) 37 O ( 0.000000, 0.000000, -0.001078) 38 O ( 0.000000, 0.000000, -0.033475) 39 O ( 0.000000, 0.000000, -0.000840) 40 O ( 0.000000, 0.000000, -0.000821) 41 O ( 0.000000, 0.000000, -0.032241) 42 O ( 0.000000, 0.000000, -0.031919) 43 O ( 0.000000, 0.000000, -0.161524) 44 O ( 0.000000, 0.000000, -0.161524) 45 O ( 0.000000, 0.000000, -0.159474) 46 Ru ( 0.000000, 0.000000, 0.307857) 47 Ru ( 0.000000, 0.000000, -0.663457) 48 Ru ( 0.000000, 0.000000, 0.077766) 49 Ru ( 0.000000, 0.000000, -0.083897) 50 Ru ( 0.000000, 0.000000, 0.093493) 51 Ru ( 0.000000, 0.000000, 0.010549) 52 Ru ( 0.000000, 0.000000, 0.042578) 53 Ru ( 0.000000, 0.000000, -1.162761) 54 Ru ( 0.000000, 0.000000, 0.308391) 55 Ru ( 0.000000, 0.000000, -0.631535) 56 Ru ( 0.000000, 0.000000, 0.077903) 57 Ru ( 0.000000, 0.000000, -0.011698) 58 Ru ( 0.000000, 0.000000, 0.092726) 59 Ru ( 0.000000, 0.000000, 0.195041) 60 Ru ( 0.000000, 0.000000, 0.042285) 61 Ru ( 0.000000, 0.000000, 0.264451) 62 Ru ( 0.000000, 0.000000, 0.328941) 63 Ru ( 0.000000, 0.000000, -0.631327) 64 Ru ( 0.000000, 0.000000, 0.058761) 65 Ru ( 0.000000, 0.000000, -0.011801) 66 Ru ( 0.000000, 0.000000, -0.166303) 67 Ru ( 0.000000, 0.000000, 0.196790) 68 Ru ( 0.000000, 0.000000, 0.261015) 69 O ( 0.000000, 0.000000, 0.036936) 70 O ( 0.000000, 0.000000, 0.036794) 71 Ni ( 0.000000, 0.000000, -1.162824) 72 O ( 0.000000, 0.000000, -0.020591) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +395.004836 Potential: -553.497342 External: +0.000000 XC: -383.269536 Entropy (-ST): -0.318315 Local: +22.836716 -------------------------- Free energy: -519.243641 Extrapolated: -519.084483 Dipole-layer corrected work functions: 5.634630, 6.221529 eV Spin contamination: 3.064757 electrons Fermi level: -5.92808 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.89275 0.11012 -6.10643 0.32418 0 338 -5.86612 0.07486 -6.06911 0.31459 0 339 -5.79562 0.02201 -5.99508 0.26416 0 340 -5.78286 0.01731 -5.95353 0.20819 1 337 -5.94173 0.18928 -6.10224 0.32340 1 338 -5.86795 0.07701 -6.03847 0.30032 1 339 -5.78421 0.01776 -5.99642 0.26562 1 340 -5.73100 0.00635 -5.89641 0.11558 No gap Forces in eV/Ang: 0 O 0.00015 -0.03154 -0.33071 1 O -0.00006 -0.02584 0.42794 2 O -0.47365 -0.00001 -0.67463 3 O 0.47350 0.00002 -0.67472 4 O -0.00417 -0.01004 0.03107 5 O 0.00001 0.16187 0.17754 6 O 0.03439 -0.00047 -0.07732 7 O -0.03430 -0.00045 -0.07766 8 O -0.00205 -0.01479 0.03543 9 O 0.00391 -0.01239 0.01133 10 O -0.02472 -0.00392 0.00982 11 O 0.01769 -0.00171 0.00902 12 O -0.00805 -0.02876 0.00842 13 O 0.02046 0.01645 0.08173 14 O 0.00018 0.03014 -0.33045 15 O -0.00017 0.02680 0.42784 16 O -0.47682 -0.01700 -0.67683 17 O 0.47693 -0.01699 -0.67684 18 O -0.00516 0.00613 0.03310 19 O 0.00026 -0.16973 0.17855 20 O -0.02943 0.01111 -0.06899 21 O 0.02930 0.01088 -0.06920 22 O 0.00056 0.01392 0.04431 23 O -0.00100 0.00856 0.01293 24 O 0.00236 -0.01174 0.01898 25 O -0.01297 -0.00818 0.01818 26 O 0.00035 0.03164 0.00279 27 O 0.00518 -0.04658 0.06021 28 O -0.02152 -0.03604 0.06494 29 O -0.00004 -0.00036 -0.35182 30 O -0.00005 0.00009 0.35084 31 O -0.47682 0.01694 -0.67687 32 O 0.47705 0.01697 -0.67688 33 O -0.00538 -0.00098 0.03908 34 O 0.00142 -0.00259 0.13789 35 O -0.02928 -0.01245 -0.06927 36 O 0.02906 -0.01237 -0.06963 37 O 0.00235 -0.00725 0.07270 38 O -0.00419 -0.00030 0.02032 39 O -0.00024 0.00355 0.01920 40 O -0.01016 0.00058 0.01746 41 O -0.01169 0.03566 0.06754 42 O -0.00235 0.03119 0.05949 43 O 0.00007 0.00377 1.61220 44 O 0.00007 -0.00340 1.61208 45 O 0.00004 0.00004 1.65058 46 Ru 0.00006 -0.01780 1.61791 47 Ru 0.00023 -0.00004 -2.52612 48 Ru 0.00033 0.06883 0.42984 49 Ru -0.00070 0.00121 -0.38105 50 Ru 0.00173 0.00965 0.00703 51 Ru 0.00469 0.00060 -0.01671 52 Ru -0.01062 -0.05308 -0.02408 53 Ru 0.00693 -0.00445 0.04367 54 Ru 0.00001 0.01763 1.61757 55 Ru -0.00035 0.00459 -2.49576 56 Ru 0.00058 -0.07316 0.43095 57 Ru -0.00025 0.08045 -0.37438 58 Ru 0.00082 -0.00722 0.00200 59 Ru 0.01438 -0.00908 -0.03581 60 Ru -0.00519 0.05323 -0.02659 61 Ru 0.00037 0.01652 -0.04772 62 Ru 0.00000 0.00016 1.63158 63 Ru -0.00050 -0.00473 -2.49579 64 Ru 0.00021 -0.00107 0.44823 65 Ru -0.00009 -0.07900 -0.37401 66 Ru -0.00166 0.00096 -0.03614 67 Ru 0.01233 0.00909 -0.03743 68 Ru -0.00871 -0.03858 -0.05146 69 O -0.04536 -0.00532 0.06161 70 O -0.02454 -0.00486 0.05907 71 Ni 0.00189 0.00141 -0.02553 72 O 0.00102 -0.02026 0.04420 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ORu O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197328 0.002319 20.173500 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.002107 -0.002925 23.342604 ( 0.0000, 0.0000, 0.0000) 9 O 3.197983 -0.025472 22.764859 ( 0.0000, 0.0000, 0.0000) 10 O 1.252168 1.552281 21.419055 ( 0.0000, 0.0000, 0.0000) 11 O 5.141583 1.552339 21.418477 ( 0.0000, 0.0000, 0.0000) 12 O -0.000719 0.037955 25.792619 ( 0.0000, 0.0000, 0.0000) 13 O 4.409302 1.553645 24.664927 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197311 3.104394 20.173775 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002116 3.107749 23.342285 ( 0.0000, 0.0000, 0.0000) 23 O 3.197849 3.130911 22.765399 ( 0.0000, 0.0000, 0.0000) 24 O 1.236971 4.666534 21.412104 ( 0.0000, 0.0000, 0.0000) 25 O 5.157583 4.667274 21.411596 ( 0.0000, 0.0000, 0.0000) 26 O -0.001527 3.063215 25.794026 ( 0.0000, 0.0000, 0.0000) 27 O 4.451068 4.684078 24.760202 ( 0.0000, 0.0000, 0.0000) 28 O 1.941563 4.687266 24.759038 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197052 6.216569 20.171541 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001142 6.215208 23.399776 ( 0.0000, 0.0000, 0.0000) 38 O 3.197083 6.216263 22.566616 ( 0.0000, 0.0000, 0.0000) 39 O 1.237031 7.765827 21.412181 ( 0.0000, 0.0000, 0.0000) 40 O 5.157485 7.765181 21.411594 ( 0.0000, 0.0000, 0.0000) 41 O 4.450550 7.744634 24.760204 ( 0.0000, 0.0000, 0.0000) 42 O 1.941859 7.745891 24.760447 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000430 -0.007404 21.394605 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196586 1.553026 21.493825 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194476 -0.034722 24.928601 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002440 1.552283 24.700559 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000464 3.113604 21.394674 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196816 4.630515 21.451138 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195803 3.139278 24.928311 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000686 4.606329 24.609412 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000525 6.216178 21.418062 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196965 7.802329 21.451057 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000138 7.824681 24.610389 ( 0.0000, 0.0000, 0.0000) 69 O 3.181227 3.033046 26.623271 ( 0.0000, 0.0000, 0.0000) 70 O 3.183809 0.072887 26.623310 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197032 6.215453 24.501050 ( 0.0000, 0.0000, 1.1000) 72 O 1.980132 1.549728 24.643307 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 02:37:35 -3.02 +inf -519.658291 3 1 -3.4917 iter: 2 02:38:29 -2.51 -2.20 -525.264507 3 1 -2.2860 iter: 3 02:39:23 -2.66 -1.70 -519.093749 3 1 -3.4151 iter: 4 02:40:18 -3.61 -3.06 -519.087285 3 1 -3.3981 iter: 5 02:41:12 -3.97 -3.28 -519.085901 2 1 -3.3892 iter: 6 02:42:07 -4.51 -3.46 -519.084320 2 1 -3.3706 iter: 7 02:43:01 -4.85 -3.63 -519.084640 2 1 -3.3587 iter: 8 02:43:56 -5.43 -3.58 -519.083844 2 1 -3.3383 iter: 9 02:44:50 -5.70 -3.76 -519.083789 2 1 -3.3340 iter: 10 02:45:44 -5.81 -3.80 -519.083814 2 1 -3.3181 iter: 11 02:46:39 -6.06 -3.86 -519.084015 2 1 -3.3086 iter: 12 02:47:34 -6.20 -3.91 -519.084259 2 1 -3.2922 iter: 13 02:48:28 -6.38 -3.89 -519.084360 2 1 -3.2884 iter: 14 02:49:23 -6.51 -3.99 -519.084495 2 1 -3.2824 iter: 15 02:50:17 -6.24 -3.97 -519.084636 2 1 -3.2793 iter: 16 02:51:12 -6.12 -4.11 -519.084674 2 1 -3.2750 Converged after 16 iterations. Dipole moment: (-56.510260, -51.148203, -0.199870) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -3.281249) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009617) 1 O ( 0.000000, 0.000000, -0.027778) 2 O ( 0.000000, 0.000000, 0.022694) 3 O ( 0.000000, 0.000000, 0.022706) 4 O ( 0.000000, 0.000000, 0.017313) 5 O ( 0.000000, 0.000000, -0.006633) 6 O ( 0.000000, 0.000000, -0.000317) 7 O ( 0.000000, 0.000000, -0.000281) 8 O ( 0.000000, 0.000000, 0.004306) 9 O ( 0.000000, 0.000000, 0.007557) 10 O ( 0.000000, 0.000000, 0.001248) 11 O ( 0.000000, 0.000000, 0.001358) 12 O ( 0.000000, 0.000000, -0.159115) 13 O ( 0.000000, 0.000000, -0.020628) 14 O ( 0.000000, 0.000000, 0.009631) 15 O ( 0.000000, 0.000000, -0.027765) 16 O ( 0.000000, 0.000000, 0.023387) 17 O ( 0.000000, 0.000000, 0.023389) 18 O ( 0.000000, 0.000000, 0.017198) 19 O ( 0.000000, 0.000000, -0.006559) 20 O ( 0.000000, 0.000000, 0.000712) 21 O ( 0.000000, 0.000000, 0.000722) 22 O ( 0.000000, 0.000000, 0.003982) 23 O ( 0.000000, 0.000000, 0.007366) 24 O ( 0.000000, 0.000000, -0.000943) 25 O ( 0.000000, 0.000000, -0.000956) 26 O ( 0.000000, 0.000000, -0.161398) 27 O ( 0.000000, 0.000000, -0.032082) 28 O ( 0.000000, 0.000000, -0.031526) 29 O ( 0.000000, 0.000000, 0.018519) 30 O ( 0.000000, 0.000000, -0.023481) 31 O ( 0.000000, 0.000000, 0.023370) 32 O ( 0.000000, 0.000000, 0.023349) 33 O ( 0.000000, 0.000000, 0.011378) 34 O ( 0.000000, 0.000000, -0.002993) 35 O ( 0.000000, 0.000000, 0.000703) 36 O ( 0.000000, 0.000000, 0.000725) 37 O ( 0.000000, 0.000000, -0.000871) 38 O ( 0.000000, 0.000000, -0.033097) 39 O ( 0.000000, 0.000000, -0.000930) 40 O ( 0.000000, 0.000000, -0.000906) 41 O ( 0.000000, 0.000000, -0.032262) 42 O ( 0.000000, 0.000000, -0.031855) 43 O ( 0.000000, 0.000000, -0.161567) 44 O ( 0.000000, 0.000000, -0.161557) 45 O ( 0.000000, 0.000000, -0.159546) 46 Ru ( 0.000000, 0.000000, 0.316837) 47 Ru ( 0.000000, 0.000000, -0.665228) 48 Ru ( 0.000000, 0.000000, 0.079880) 49 Ru ( 0.000000, 0.000000, -0.086353) 50 Ru ( 0.000000, 0.000000, 0.094930) 51 Ru ( 0.000000, 0.000000, 0.008377) 52 Ru ( 0.000000, 0.000000, 0.042878) 53 Ru ( 0.000000, 0.000000, -1.161164) 54 Ru ( 0.000000, 0.000000, 0.317409) 55 Ru ( 0.000000, 0.000000, -0.634415) 56 Ru ( 0.000000, 0.000000, 0.079969) 57 Ru ( 0.000000, 0.000000, -0.013411) 58 Ru ( 0.000000, 0.000000, 0.094017) 59 Ru ( 0.000000, 0.000000, 0.197352) 60 Ru ( 0.000000, 0.000000, 0.042734) 61 Ru ( 0.000000, 0.000000, 0.263003) 62 Ru ( 0.000000, 0.000000, 0.338231) 63 Ru ( 0.000000, 0.000000, -0.634346) 64 Ru ( 0.000000, 0.000000, 0.060800) 65 Ru ( 0.000000, 0.000000, -0.013617) 66 Ru ( 0.000000, 0.000000, -0.169710) 67 Ru ( 0.000000, 0.000000, 0.199263) 68 Ru ( 0.000000, 0.000000, 0.260006) 69 O ( 0.000000, 0.000000, 0.037417) 70 O ( 0.000000, 0.000000, 0.037228) 71 Ni ( 0.000000, 0.000000, -1.159716) 72 O ( 0.000000, 0.000000, -0.020925) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +393.788533 Potential: -552.471597 External: +0.000000 XC: -383.089183 Entropy (-ST): -0.318195 Local: +22.846671 -------------------------- Free energy: -519.243771 Extrapolated: -519.084674 Dipole-layer corrected work functions: 5.631157, 6.237546 eV Spin contamination: 3.114850 electrons Fermi level: -5.93435 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.90233 0.11505 -6.11213 0.32408 0 338 -5.87100 0.07326 -6.07407 0.31412 0 339 -5.80149 0.02185 -5.99978 0.26243 0 340 -5.78960 0.01747 -5.95945 0.20764 1 337 -5.94902 0.19094 -6.10794 0.32329 1 338 -5.87487 0.07778 -6.04363 0.29965 1 339 -5.79048 0.01776 -6.00191 0.26478 1 340 -5.73704 0.00632 -5.90178 0.11422 No gap Forces in eV/Ang: 0 O 0.00016 -0.03309 -0.31212 1 O 0.00006 -0.02537 0.42459 2 O -0.46923 -0.00003 -0.67436 3 O 0.46912 0.00007 -0.67446 4 O -0.00390 -0.01037 -0.00326 5 O -0.00036 0.15811 0.18577 6 O 0.03339 -0.00046 -0.07176 7 O -0.03330 -0.00062 -0.07288 8 O -0.00655 -0.04865 0.00395 9 O 0.00590 -0.00290 0.02284 10 O -0.00857 -0.00403 0.00462 11 O 0.00803 -0.00250 0.00863 12 O -0.00754 0.03275 -0.00642 13 O 0.05053 0.00342 0.01457 14 O 0.00014 0.03164 -0.31189 15 O 0.00001 0.02631 0.42446 16 O -0.47339 -0.01719 -0.67691 17 O 0.47347 -0.01717 -0.67691 18 O -0.00467 0.00794 -0.00053 19 O -0.00006 -0.16626 0.18774 20 O -0.03094 0.01025 -0.06333 21 O 0.03068 0.01011 -0.06458 22 O 0.00120 0.04201 0.00869 23 O -0.00071 0.00547 0.01763 24 O 0.01260 0.00444 0.00593 25 O -0.01898 0.00111 0.01159 26 O 0.00604 -0.00211 -0.01825 27 O 0.02535 -0.04177 0.02102 28 O -0.05001 -0.02616 0.01248 29 O -0.00001 -0.00047 -0.33405 30 O 0.00018 0.00019 0.34948 31 O -0.47337 0.01705 -0.67698 32 O 0.47369 0.01718 -0.67696 33 O -0.00673 -0.00213 0.04582 34 O 0.00052 -0.00351 0.16346 35 O -0.03084 -0.01188 -0.06361 36 O 0.03042 -0.01173 -0.06479 37 O -0.00094 -0.00186 0.02273 38 O -0.00525 0.00082 0.05214 39 O 0.00962 -0.01075 0.00714 40 O -0.01509 -0.00783 0.01188 41 O 0.02872 0.04123 0.02480 42 O -0.04273 0.01028 0.00360 43 O 0.00009 0.00361 1.62014 44 O 0.00017 -0.00324 1.62011 45 O -0.00002 0.00014 1.65796 46 Ru 0.00004 -0.01764 1.63764 47 Ru 0.00008 -0.00023 -2.52802 48 Ru -0.00006 0.06653 0.44902 49 Ru -0.00102 0.00118 -0.37218 50 Ru -0.01189 0.00698 0.02574 51 Ru 0.00546 0.00357 0.03403 52 Ru 0.02369 -0.02855 0.16450 53 Ru -0.00270 -0.00568 0.10956 54 Ru -0.00008 0.01749 1.63726 55 Ru -0.00040 0.00507 -2.49791 56 Ru 0.00004 -0.07136 0.45131 57 Ru -0.00005 0.08014 -0.36239 58 Ru -0.00945 -0.01356 0.02064 59 Ru 0.00774 0.00565 -0.01820 60 Ru -0.01995 0.01832 0.16644 61 Ru 0.00787 -0.02368 0.02743 62 Ru 0.00006 0.00016 1.65067 63 Ru -0.00063 -0.00501 -2.49803 64 Ru -0.00029 -0.00176 0.47018 65 Ru 0.00030 -0.07861 -0.36188 66 Ru 0.00176 0.00128 -0.02152 67 Ru 0.00881 -0.01806 -0.01706 68 Ru -0.02216 -0.00908 0.00752 69 O -0.03029 0.00626 -0.09385 70 O -0.01433 -0.01383 -0.08831 71 Ni -0.00445 -0.00201 -0.01687 72 O -0.00396 -0.00151 0.03633 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni ORu O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197119 0.001778 20.174859 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.002065 -0.003945 23.344186 ( 0.0000, 0.0000, 0.0000) 9 O 3.197828 -0.025952 22.766888 ( 0.0000, 0.0000, 0.0000) 10 O 1.251258 1.551989 21.419942 ( 0.0000, 0.0000, 0.0000) 11 O 5.142018 1.552189 21.419378 ( 0.0000, 0.0000, 0.0000) 12 O -0.001087 0.038177 25.793592 ( 0.0000, 0.0000, 0.0000) 13 O 4.410580 1.554593 24.669064 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197024 3.104695 20.175276 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001882 3.108571 23.344136 ( 0.0000, 0.0000, 0.0000) 23 O 3.197448 3.131247 22.767449 ( 0.0000, 0.0000, 0.0000) 24 O 1.236993 4.666459 21.413468 ( 0.0000, 0.0000, 0.0000) 25 O 5.156925 4.667322 21.413208 ( 0.0000, 0.0000, 0.0000) 26 O -0.001691 3.063029 25.794732 ( 0.0000, 0.0000, 0.0000) 27 O 4.451381 4.681872 24.765579 ( 0.0000, 0.0000, 0.0000) 28 O 1.940132 4.685831 24.765018 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196716 6.216448 20.174592 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001024 6.214895 23.403504 ( 0.0000, 0.0000, 0.0000) 38 O 3.196704 6.216229 22.569534 ( 0.0000, 0.0000, 0.0000) 39 O 1.236959 7.765523 21.413553 ( 0.0000, 0.0000, 0.0000) 40 O 5.156909 7.764744 21.413133 ( 0.0000, 0.0000, 0.0000) 41 O 4.450627 7.746280 24.765823 ( 0.0000, 0.0000, 0.0000) 42 O 1.941059 7.747510 24.766338 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000570 -0.007195 21.395491 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196468 1.553012 21.494792 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194071 -0.034829 24.933022 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002216 1.552043 24.701210 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000575 3.113158 21.395537 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196727 4.630007 21.452281 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195697 3.139516 24.932717 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000657 4.606338 24.610144 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000659 6.216068 21.418894 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196938 7.802649 21.452122 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000444 7.824310 24.611335 ( 0.0000, 0.0000, 0.0000) 69 O 3.178937 3.028674 26.626232 ( 0.0000, 0.0000, 0.0000) 70 O 3.183738 0.076400 26.626350 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.196992 6.215385 24.502533 ( 0.0000, 0.0000, 1.1000) 72 O 1.980124 1.548662 24.646609 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 02:53:35 -2.95 +inf -519.996601 3 1 -3.5084 iter: 2 02:54:29 -2.29 -2.09 -530.583292 4 1 -1.6368 iter: 3 02:55:23 -2.52 -1.58 -519.094311 3 1 -3.3352 iter: 4 02:56:18 -3.38 -2.92 -519.092555 3 1 -3.3371 iter: 5 02:57:12 -3.59 -3.12 -519.085896 2 1 -3.3698 iter: 6 02:58:07 -4.39 -3.43 -519.085495 2 1 -3.3593 iter: 7 02:59:01 -4.48 -3.52 -519.085809 2 1 -3.3633 iter: 8 02:59:55 -5.29 -3.47 -519.084755 2 1 -3.3546 iter: 9 03:00:50 -5.36 -3.62 -519.084513 2 1 -3.3413 iter: 10 03:01:44 -5.43 -3.73 -519.084513 2 1 -3.3214 iter: 11 03:02:39 -5.98 -3.89 -519.084708 2 1 -3.3146 iter: 12 03:03:33 -6.04 -3.92 -519.084834 2 1 -3.2998 iter: 13 03:04:27 -6.72 -3.92 -519.084845 2 1 -3.3040 iter: 14 03:05:22 -6.61 -4.01 -519.084949 2 1 -3.2996 Converged after 14 iterations. Dipole moment: (-56.485577, -51.170072, -0.198867) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -3.308094) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009340) 1 O ( 0.000000, 0.000000, -0.027746) 2 O ( 0.000000, 0.000000, 0.022218) 3 O ( 0.000000, 0.000000, 0.022231) 4 O ( 0.000000, 0.000000, 0.017278) 5 O ( 0.000000, 0.000000, -0.006490) 6 O ( 0.000000, 0.000000, -0.000306) 7 O ( 0.000000, 0.000000, -0.000274) 8 O ( 0.000000, 0.000000, 0.004141) 9 O ( 0.000000, 0.000000, 0.007695) 10 O ( 0.000000, 0.000000, 0.001266) 11 O ( 0.000000, 0.000000, 0.001351) 12 O ( 0.000000, 0.000000, -0.159641) 13 O ( 0.000000, 0.000000, -0.020961) 14 O ( 0.000000, 0.000000, 0.009350) 15 O ( 0.000000, 0.000000, -0.027733) 16 O ( 0.000000, 0.000000, 0.022950) 17 O ( 0.000000, 0.000000, 0.022955) 18 O ( 0.000000, 0.000000, 0.017152) 19 O ( 0.000000, 0.000000, -0.006426) 20 O ( 0.000000, 0.000000, 0.000701) 21 O ( 0.000000, 0.000000, 0.000709) 22 O ( 0.000000, 0.000000, 0.003902) 23 O ( 0.000000, 0.000000, 0.007499) 24 O ( 0.000000, 0.000000, -0.000990) 25 O ( 0.000000, 0.000000, -0.001006) 26 O ( 0.000000, 0.000000, -0.161887) 27 O ( 0.000000, 0.000000, -0.032154) 28 O ( 0.000000, 0.000000, -0.031455) 29 O ( 0.000000, 0.000000, 0.017921) 30 O ( 0.000000, 0.000000, -0.023334) 31 O ( 0.000000, 0.000000, 0.022938) 32 O ( 0.000000, 0.000000, 0.022908) 33 O ( 0.000000, 0.000000, 0.011533) 34 O ( 0.000000, 0.000000, -0.002973) 35 O ( 0.000000, 0.000000, 0.000691) 36 O ( 0.000000, 0.000000, 0.000712) 37 O ( 0.000000, 0.000000, -0.000599) 38 O ( 0.000000, 0.000000, -0.033610) 39 O ( 0.000000, 0.000000, -0.000990) 40 O ( 0.000000, 0.000000, -0.000958) 41 O ( 0.000000, 0.000000, -0.032295) 42 O ( 0.000000, 0.000000, -0.031878) 43 O ( 0.000000, 0.000000, -0.161517) 44 O ( 0.000000, 0.000000, -0.161527) 45 O ( 0.000000, 0.000000, -0.159448) 46 Ru ( 0.000000, 0.000000, 0.311871) 47 Ru ( 0.000000, 0.000000, -0.663939) 48 Ru ( 0.000000, 0.000000, 0.079534) 49 Ru ( 0.000000, 0.000000, -0.085637) 50 Ru ( 0.000000, 0.000000, 0.094598) 51 Ru ( 0.000000, 0.000000, 0.009094) 52 Ru ( 0.000000, 0.000000, 0.043173) 53 Ru ( 0.000000, 0.000000, -1.161471) 54 Ru ( 0.000000, 0.000000, 0.312430) 55 Ru ( 0.000000, 0.000000, -0.632301) 56 Ru ( 0.000000, 0.000000, 0.079570) 57 Ru ( 0.000000, 0.000000, -0.014117) 58 Ru ( 0.000000, 0.000000, 0.093693) 59 Ru ( 0.000000, 0.000000, 0.196493) 60 Ru ( 0.000000, 0.000000, 0.043208) 61 Ru ( 0.000000, 0.000000, 0.259589) 62 Ru ( 0.000000, 0.000000, 0.333387) 63 Ru ( 0.000000, 0.000000, -0.632152) 64 Ru ( 0.000000, 0.000000, 0.060895) 65 Ru ( 0.000000, 0.000000, -0.014387) 66 Ru ( 0.000000, 0.000000, -0.168180) 67 Ru ( 0.000000, 0.000000, 0.198534) 68 Ru ( 0.000000, 0.000000, 0.257300) 69 O ( 0.000000, 0.000000, 0.037054) 70 O ( 0.000000, 0.000000, 0.036852) 71 Ni ( 0.000000, 0.000000, -1.161633) 72 O ( 0.000000, 0.000000, -0.021161) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +393.622524 Potential: -552.362486 External: +0.000000 XC: -383.037001 Entropy (-ST): -0.318339 Local: +22.851184 -------------------------- Free energy: -519.244119 Extrapolated: -519.084949 Dipole-layer corrected work functions: 5.632913, 6.236258 eV Spin contamination: 3.084370 electrons Fermi level: -5.93459 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.90063 0.11215 -6.11231 0.32407 0 338 -5.87046 0.07238 -6.07421 0.31409 0 339 -5.80133 0.02169 -6.00021 0.26264 0 340 -5.78998 0.01752 -5.96009 0.20827 1 337 -5.94857 0.18983 -6.10921 0.32349 1 338 -5.87449 0.07705 -6.04381 0.29962 1 339 -5.79076 0.01777 -6.00234 0.26499 1 340 -5.73674 0.00625 -5.90319 0.11600 No gap Forces in eV/Ang: 0 O 0.00008 -0.03376 -0.31737 1 O 0.00028 -0.02538 0.43254 2 O -0.47041 -0.00008 -0.67518 3 O 0.47036 0.00007 -0.67525 4 O -0.00612 -0.01827 0.00502 5 O -0.00081 0.15823 0.18513 6 O 0.03209 -0.00045 -0.07230 7 O -0.03205 -0.00068 -0.07381 8 O -0.00303 -0.05211 0.00684 9 O 0.00394 0.00292 0.00293 10 O -0.01297 -0.00746 0.00936 11 O 0.01146 -0.00403 0.01360 12 O -0.00785 0.05754 0.00023 13 O 0.06807 0.00894 0.00621 14 O 0.00011 0.03217 -0.31709 15 O 0.00021 0.02632 0.43307 16 O -0.47428 -0.01724 -0.67786 17 O 0.47436 -0.01722 -0.67784 18 O -0.00742 0.01492 0.00963 19 O -0.00022 -0.16750 0.18804 20 O -0.03228 0.01119 -0.06331 21 O 0.03185 0.01102 -0.06513 22 O 0.00441 0.04814 0.01579 23 O -0.00392 0.00208 -0.00472 24 O 0.01978 0.01013 0.00682 25 O -0.02915 0.00449 0.01868 26 O 0.00602 -0.02219 -0.01619 27 O 0.03184 -0.06201 0.07585 28 O -0.08016 -0.02411 0.06852 29 O -0.00003 -0.00068 -0.33856 30 O 0.00034 0.00029 0.36073 31 O -0.47425 0.01708 -0.67793 32 O 0.47462 0.01727 -0.67793 33 O -0.01090 -0.00248 0.08391 34 O -0.00045 -0.00422 0.17298 35 O -0.03208 -0.01294 -0.06392 36 O 0.03150 -0.01276 -0.06548 37 O -0.00365 0.00437 0.04466 38 O -0.01052 0.00079 0.08804 39 O 0.01532 -0.01883 0.00936 40 O -0.02517 -0.01420 0.01819 41 O 0.04688 0.04301 0.07689 42 O -0.06817 0.01248 0.06177 43 O 0.00013 0.00271 1.61488 44 O 0.00024 -0.00222 1.61481 45 O -0.00004 0.00007 1.65260 46 Ru 0.00003 -0.01696 1.63109 47 Ru -0.00009 -0.00021 -2.52739 48 Ru -0.00101 0.06463 0.44706 49 Ru -0.00046 0.00091 -0.37272 50 Ru -0.00870 -0.01153 0.01424 51 Ru 0.00122 -0.00000 0.03507 52 Ru 0.02168 -0.00449 0.11013 53 Ru -0.00593 -0.00081 0.11140 54 Ru -0.00013 0.01690 1.63072 55 Ru -0.00048 0.00400 -2.49624 56 Ru -0.00113 -0.07000 0.44933 57 Ru 0.00057 0.07884 -0.36061 58 Ru -0.00848 0.00757 0.01031 59 Ru 0.00382 0.02221 -0.00439 60 Ru -0.00310 -0.01274 0.11139 61 Ru 0.00552 -0.02051 0.06540 62 Ru 0.00010 0.00008 1.64406 63 Ru -0.00069 -0.00396 -2.49621 64 Ru -0.00137 -0.00208 0.47425 65 Ru 0.00093 -0.07712 -0.36038 66 Ru -0.00061 -0.00079 -0.02086 67 Ru 0.00464 -0.03125 -0.00220 68 Ru -0.01523 -0.00682 0.04669 69 O -0.03755 -0.01617 -0.06877 70 O -0.01337 0.00909 -0.05925 71 Ni -0.00850 -0.00096 0.01891 72 O -0.00686 -0.00750 0.06272 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni ORu 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 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196776 -0.000547 20.176813 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.001976 -0.007442 23.345873 ( 0.0000, 0.0000, 0.0000) 9 O 3.197322 -0.026637 22.768688 ( 0.0000, 0.0000, 0.0000) 10 O 1.249274 1.551327 21.421173 ( 0.0000, 0.0000, 0.0000) 11 O 5.143364 1.551824 21.420878 ( 0.0000, 0.0000, 0.0000) 12 O -0.001449 0.041654 25.795320 ( 0.0000, 0.0000, 0.0000) 13 O 4.414027 1.556071 24.672094 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196561 3.106642 20.177642 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001480 3.111964 23.346475 ( 0.0000, 0.0000, 0.0000) 23 O 3.196487 3.132042 22.768909 ( 0.0000, 0.0000, 0.0000) 24 O 1.237445 4.667282 21.415105 ( 0.0000, 0.0000, 0.0000) 25 O 5.155161 4.668053 21.415843 ( 0.0000, 0.0000, 0.0000) 26 O -0.001825 3.060803 25.795645 ( 0.0000, 0.0000, 0.0000) 27 O 4.453072 4.676267 24.776090 ( 0.0000, 0.0000, 0.0000) 28 O 1.935433 4.682152 24.776605 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196076 6.216170 20.182301 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000814 6.214785 23.409487 ( 0.0000, 0.0000, 0.0000) 38 O 3.195982 6.216245 22.577096 ( 0.0000, 0.0000, 0.0000) 39 O 1.237168 7.764045 21.415241 ( 0.0000, 0.0000, 0.0000) 40 O 5.155322 7.763272 21.415599 ( 0.0000, 0.0000, 0.0000) 41 O 4.452678 7.750565 24.776660 ( 0.0000, 0.0000, 0.0000) 42 O 1.937729 7.751036 24.777574 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000719 -0.007743 21.396322 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196240 1.552802 21.495617 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193569 -0.033594 24.937747 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001803 1.551882 24.704156 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000738 3.113404 21.396275 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196533 4.630115 21.454272 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196070 3.137913 24.937352 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000746 4.605642 24.612465 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000940 6.215809 21.418934 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196797 7.802469 21.454064 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000879 7.824447 24.613723 ( 0.0000, 0.0000, 0.0000) 69 O 3.175952 3.020133 26.628556 ( 0.0000, 0.0000, 0.0000) 70 O 3.184563 0.083801 26.629181 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.196864 6.215062 24.505404 ( 0.0000, 0.0000, 1.1000) 72 O 1.979853 1.547062 24.652599 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:07:45 -2.64 +inf -519.253799 3 1 -3.4300 iter: 2 03:08:39 -3.01 -2.52 -520.082998 3 1 -2.0664 iter: 3 03:09:33 -3.36 -2.11 -519.086595 3 1 -3.3015 iter: 4 03:10:28 -4.26 -3.27 -519.084235 2 1 -3.2861 iter: 5 03:11:22 -4.57 -3.46 -519.084537 2 1 -3.2860 iter: 6 03:12:16 -4.97 -3.53 -519.084770 2 1 -3.2836 iter: 7 03:13:11 -5.23 -3.56 -519.084803 2 1 -3.2808 iter: 8 03:14:05 -5.26 -3.62 -519.085577 2 1 -3.2663 iter: 9 03:15:00 -5.65 -3.45 -519.084430 2 1 -3.2743 iter: 10 03:15:54 -5.79 -3.78 -519.084393 2 1 -3.2698 iter: 11 03:16:48 -5.74 -3.80 -519.084368 2 1 -3.2699 iter: 12 03:17:42 -5.85 -3.85 -519.084404 2 1 -3.2678 iter: 13 03:18:37 -5.90 -3.86 -519.085410 2 1 -3.2764 iter: 14 03:19:31 -5.73 -3.64 -519.084402 2 1 -3.2687 iter: 15 03:20:26 -6.07 -4.10 -519.084403 2 1 -3.2682 Converged after 15 iterations. Dipole moment: (-56.470805, -51.238886, -0.194808) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -3.269814) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009935) 1 O ( 0.000000, 0.000000, -0.027835) 2 O ( 0.000000, 0.000000, 0.022990) 3 O ( 0.000000, 0.000000, 0.023002) 4 O ( 0.000000, 0.000000, 0.017637) 5 O ( 0.000000, 0.000000, -0.006864) 6 O ( 0.000000, 0.000000, -0.000240) 7 O ( 0.000000, 0.000000, -0.000212) 8 O ( 0.000000, 0.000000, 0.004591) 9 O ( 0.000000, 0.000000, 0.007907) 10 O ( 0.000000, 0.000000, 0.001337) 11 O ( 0.000000, 0.000000, 0.001358) 12 O ( 0.000000, 0.000000, -0.161927) 13 O ( 0.000000, 0.000000, -0.021584) 14 O ( 0.000000, 0.000000, 0.009939) 15 O ( 0.000000, 0.000000, -0.027811) 16 O ( 0.000000, 0.000000, 0.023786) 17 O ( 0.000000, 0.000000, 0.023792) 18 O ( 0.000000, 0.000000, 0.017392) 19 O ( 0.000000, 0.000000, -0.006829) 20 O ( 0.000000, 0.000000, 0.000752) 21 O ( 0.000000, 0.000000, 0.000759) 22 O ( 0.000000, 0.000000, 0.004547) 23 O ( 0.000000, 0.000000, 0.007728) 24 O ( 0.000000, 0.000000, -0.001218) 25 O ( 0.000000, 0.000000, -0.001245) 26 O ( 0.000000, 0.000000, -0.163420) 27 O ( 0.000000, 0.000000, -0.031779) 28 O ( 0.000000, 0.000000, -0.030771) 29 O ( 0.000000, 0.000000, 0.018653) 30 O ( 0.000000, 0.000000, -0.023127) 31 O ( 0.000000, 0.000000, 0.023786) 32 O ( 0.000000, 0.000000, 0.023739) 33 O ( 0.000000, 0.000000, 0.012033) 34 O ( 0.000000, 0.000000, -0.003398) 35 O ( 0.000000, 0.000000, 0.000732) 36 O ( 0.000000, 0.000000, 0.000759) 37 O ( 0.000000, 0.000000, 0.000105) 38 O ( 0.000000, 0.000000, -0.034284) 39 O ( 0.000000, 0.000000, -0.001232) 40 O ( 0.000000, 0.000000, -0.001197) 41 O ( 0.000000, 0.000000, -0.031803) 42 O ( 0.000000, 0.000000, -0.031363) 43 O ( 0.000000, 0.000000, -0.161696) 44 O ( 0.000000, 0.000000, -0.161695) 45 O ( 0.000000, 0.000000, -0.159580) 46 Ru ( 0.000000, 0.000000, 0.322061) 47 Ru ( 0.000000, 0.000000, -0.667551) 48 Ru ( 0.000000, 0.000000, 0.081233) 49 Ru ( 0.000000, 0.000000, -0.087214) 50 Ru ( 0.000000, 0.000000, 0.094760) 51 Ru ( 0.000000, 0.000000, 0.007473) 52 Ru ( 0.000000, 0.000000, 0.044025) 53 Ru ( 0.000000, 0.000000, -1.173493) 54 Ru ( 0.000000, 0.000000, 0.322491) 55 Ru ( 0.000000, 0.000000, -0.633807) 56 Ru ( 0.000000, 0.000000, 0.081246) 57 Ru ( 0.000000, 0.000000, -0.014342) 58 Ru ( 0.000000, 0.000000, 0.093987) 59 Ru ( 0.000000, 0.000000, 0.201443) 60 Ru ( 0.000000, 0.000000, 0.044298) 61 Ru ( 0.000000, 0.000000, 0.269993) 62 Ru ( 0.000000, 0.000000, 0.343448) 63 Ru ( 0.000000, 0.000000, -0.633846) 64 Ru ( 0.000000, 0.000000, 0.063309) 65 Ru ( 0.000000, 0.000000, -0.014657) 66 Ru ( 0.000000, 0.000000, -0.177322) 67 Ru ( 0.000000, 0.000000, 0.204318) 68 Ru ( 0.000000, 0.000000, 0.268838) 69 O ( 0.000000, 0.000000, 0.037038) 70 O ( 0.000000, 0.000000, 0.036880) 71 Ni ( 0.000000, 0.000000, -1.170243) 72 O ( 0.000000, 0.000000, -0.021555) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +393.486195 Potential: -552.210649 External: +0.000000 XC: -383.059416 Entropy (-ST): -0.317955 Local: +22.858445 -------------------------- Free energy: -519.243381 Extrapolated: -519.084403 Dipole-layer corrected work functions: 5.632109, 6.223139 eV Spin contamination: 3.171595 electrons Fermi level: -5.92762 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.89641 0.11627 -6.10465 0.32394 0 338 -5.86217 0.07088 -6.06548 0.31344 0 339 -5.79577 0.02226 -5.99154 0.26072 0 340 -5.78387 0.01780 -5.95439 0.21025 1 337 -5.94330 0.19259 -6.10243 0.32353 1 338 -5.86925 0.07911 -6.03645 0.29937 1 339 -5.78465 0.01807 -5.99542 0.26503 1 340 -5.73042 0.00633 -5.89415 0.11287 No gap Forces in eV/Ang: 0 O 0.00003 -0.03488 -0.31673 1 O 0.00046 -0.02512 0.43109 2 O -0.46739 -0.00014 -0.67504 3 O 0.46753 0.00006 -0.67513 4 O -0.00134 0.03766 -0.05349 5 O -0.00296 0.15138 0.21051 6 O 0.02720 -0.00000 -0.06055 7 O -0.02702 -0.00048 -0.06357 8 O 0.00162 0.02066 -0.02963 9 O 0.00612 0.03145 0.01949 10 O 0.05183 0.00399 -0.00379 11 O -0.03648 0.00117 -0.00128 12 O -0.00774 -0.00544 0.03390 13 O -0.07202 -0.04557 -0.08128 14 O -0.00006 0.03315 -0.31642 15 O 0.00052 0.02624 0.43093 16 O -0.47178 -0.01736 -0.67773 17 O 0.47185 -0.01727 -0.67773 18 O -0.00203 -0.03439 -0.05912 19 O -0.00228 -0.16254 0.21219 20 O -0.03369 0.01799 -0.05505 21 O 0.03335 0.01762 -0.05914 22 O 0.00864 -0.03698 -0.04570 23 O 0.00768 -0.02940 0.01687 24 O 0.00143 0.00110 -0.02016 25 O 0.02092 -0.00549 -0.01615 26 O 0.00764 -0.01056 0.04000 27 O -0.03588 0.06559 -0.01851 28 O 0.08396 0.06897 -0.03295 29 O -0.00017 -0.00099 -0.33749 30 O 0.00070 0.00011 0.35432 31 O -0.47167 0.01715 -0.67784 32 O 0.47207 0.01742 -0.67782 33 O 0.00508 0.00484 -0.10784 34 O -0.00430 -0.00586 0.18422 35 O -0.03338 -0.02078 -0.05590 36 O 0.03286 -0.02012 -0.05939 37 O -0.01525 0.01033 -0.12156 38 O -0.00136 0.00122 0.01094 39 O 0.00618 0.00387 -0.01754 40 O 0.01974 0.01089 -0.01480 41 O -0.01929 -0.06587 -0.00772 42 O 0.03851 -0.08183 -0.03467 43 O 0.00007 0.00136 1.61621 44 O 0.00032 -0.00076 1.61605 45 O -0.00011 0.00005 1.65301 46 Ru 0.00005 -0.01674 1.62952 47 Ru -0.00048 0.00012 -2.52886 48 Ru -0.00136 0.06320 0.47103 49 Ru -0.00075 0.00106 -0.36606 50 Ru -0.01918 -0.05170 0.02921 51 Ru -0.00329 -0.00184 0.05594 52 Ru 0.04695 0.01440 0.05949 53 Ru 0.02201 -0.00271 0.00419 54 Ru -0.00018 0.01667 1.62927 55 Ru -0.00055 0.00298 -2.49469 56 Ru -0.00154 -0.06934 0.47730 57 Ru 0.00034 0.07604 -0.35323 58 Ru -0.01357 0.03306 0.03426 59 Ru -0.01029 0.06245 0.08137 60 Ru -0.02642 -0.03411 0.05097 61 Ru -0.01852 -0.02833 0.07947 62 Ru 0.00014 0.00011 1.64348 63 Ru -0.00072 -0.00323 -2.49486 64 Ru -0.00160 -0.00190 0.55276 65 Ru 0.00083 -0.07303 -0.35290 66 Ru -0.01072 -0.00553 0.05703 67 Ru -0.00759 -0.07208 0.08388 68 Ru -0.02579 0.02693 0.06621 69 O 0.00651 0.05934 0.03675 70 O -0.00523 -0.04433 0.00691 71 Ni -0.00930 -0.00255 0.05011 72 O 0.01561 0.05490 0.00922 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni ORu 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 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196793 0.000681 20.176094 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.002005 -0.005978 23.345711 ( 0.0000, 0.0000, 0.0000) 9 O 3.197653 -0.026129 22.768852 ( 0.0000, 0.0000, 0.0000) 10 O 1.250245 1.551515 21.420908 ( 0.0000, 0.0000, 0.0000) 11 O 5.142635 1.551932 21.420532 ( 0.0000, 0.0000, 0.0000) 12 O -0.001579 0.040232 25.795069 ( 0.0000, 0.0000, 0.0000) 13 O 4.412564 1.555362 24.671820 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196589 3.105505 20.176763 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001446 3.110327 23.346066 ( 0.0000, 0.0000, 0.0000) 23 O 3.196891 3.131464 22.769147 ( 0.0000, 0.0000, 0.0000) 24 O 1.237380 4.666819 21.414784 ( 0.0000, 0.0000, 0.0000) 25 O 5.155794 4.667584 21.415242 ( 0.0000, 0.0000, 0.0000) 26 O -0.001693 3.061685 25.795644 ( 0.0000, 0.0000, 0.0000) 27 O 4.452356 4.678322 24.773493 ( 0.0000, 0.0000, 0.0000) 28 O 1.937238 4.684073 24.773425 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196219 6.216328 20.179233 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001104 6.214882 23.407372 ( 0.0000, 0.0000, 0.0000) 38 O 3.196078 6.216244 22.575495 ( 0.0000, 0.0000, 0.0000) 39 O 1.237186 7.764645 21.414960 ( 0.0000, 0.0000, 0.0000) 40 O 5.155928 7.763911 21.415067 ( 0.0000, 0.0000, 0.0000) 41 O 4.451979 7.748613 24.774059 ( 0.0000, 0.0000, 0.0000) 42 O 1.938770 7.749122 24.774528 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000926 -0.007699 21.396500 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196301 1.552888 21.496281 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194256 -0.034737 24.938261 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001754 1.551841 24.704177 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000881 3.113264 21.396460 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196641 4.630247 21.454211 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195562 3.138981 24.937827 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000821 4.605577 24.612991 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000946 6.215859 21.419177 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196910 7.802163 21.454048 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.001121 7.824320 24.613969 ( 0.0000, 0.0000, 0.0000) 69 O 3.176112 3.023235 26.628915 ( 0.0000, 0.0000, 0.0000) 70 O 3.183826 0.081097 26.629138 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.196726 6.215241 24.505512 ( 0.0000, 0.0000, 1.1000) 72 O 1.980210 1.547873 24.651753 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:22:49 -3.34 +inf -519.703373 3 1 -3.3949 iter: 2 03:23:43 -2.53 -2.19 -525.589520 2 1 -2.2246 iter: 3 03:24:38 -2.73 -1.69 -519.090985 3 1 -3.3584 iter: 4 03:25:32 -3.61 -3.10 -519.090448 2 1 -3.3553 iter: 5 03:26:27 -3.81 -3.28 -519.086606 2 1 -3.3629 iter: 6 03:27:21 -4.63 -3.55 -519.085767 2 1 -3.3456 iter: 7 03:28:15 -4.74 -3.72 -519.086092 2 1 -3.3444 iter: 8 03:29:10 -5.44 -3.65 -519.085653 2 1 -3.3356 iter: 9 03:30:04 -5.67 -3.81 -519.085665 2 1 -3.3236 iter: 10 03:30:59 -5.73 -3.90 -519.085842 2 1 -3.3001 iter: 11 03:31:53 -6.22 -4.04 -519.085962 2 1 -3.2942 Converged after 11 iterations. Dipole moment: (-56.430341, -51.225262, -0.193543) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -3.301068) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009451) 1 O ( 0.000000, 0.000000, -0.027780) 2 O ( 0.000000, 0.000000, 0.022462) 3 O ( 0.000000, 0.000000, 0.022469) 4 O ( 0.000000, 0.000000, 0.017438) 5 O ( 0.000000, 0.000000, -0.006556) 6 O ( 0.000000, 0.000000, -0.000301) 7 O ( 0.000000, 0.000000, -0.000269) 8 O ( 0.000000, 0.000000, 0.004237) 9 O ( 0.000000, 0.000000, 0.007878) 10 O ( 0.000000, 0.000000, 0.001382) 11 O ( 0.000000, 0.000000, 0.001430) 12 O ( 0.000000, 0.000000, -0.160602) 13 O ( 0.000000, 0.000000, -0.021215) 14 O ( 0.000000, 0.000000, 0.009445) 15 O ( 0.000000, 0.000000, -0.027749) 16 O ( 0.000000, 0.000000, 0.023207) 17 O ( 0.000000, 0.000000, 0.023209) 18 O ( 0.000000, 0.000000, 0.017239) 19 O ( 0.000000, 0.000000, -0.006516) 20 O ( 0.000000, 0.000000, 0.000707) 21 O ( 0.000000, 0.000000, 0.000720) 22 O ( 0.000000, 0.000000, 0.004127) 23 O ( 0.000000, 0.000000, 0.007670) 24 O ( 0.000000, 0.000000, -0.001053) 25 O ( 0.000000, 0.000000, -0.001073) 26 O ( 0.000000, 0.000000, -0.161964) 27 O ( 0.000000, 0.000000, -0.031982) 28 O ( 0.000000, 0.000000, -0.031204) 29 O ( 0.000000, 0.000000, 0.017910) 30 O ( 0.000000, 0.000000, -0.023163) 31 O ( 0.000000, 0.000000, 0.023209) 32 O ( 0.000000, 0.000000, 0.023169) 33 O ( 0.000000, 0.000000, 0.011855) 34 O ( 0.000000, 0.000000, -0.003113) 35 O ( 0.000000, 0.000000, 0.000691) 36 O ( 0.000000, 0.000000, 0.000717) 37 O ( 0.000000, 0.000000, -0.000223) 38 O ( 0.000000, 0.000000, -0.034509) 39 O ( 0.000000, 0.000000, -0.001067) 40 O ( 0.000000, 0.000000, -0.001033) 41 O ( 0.000000, 0.000000, -0.032004) 42 O ( 0.000000, 0.000000, -0.031648) 43 O ( 0.000000, 0.000000, -0.161778) 44 O ( 0.000000, 0.000000, -0.161739) 45 O ( 0.000000, 0.000000, -0.159721) 46 Ru ( 0.000000, 0.000000, 0.315647) 47 Ru ( 0.000000, 0.000000, -0.664837) 48 Ru ( 0.000000, 0.000000, 0.080317) 49 Ru ( 0.000000, 0.000000, -0.086217) 50 Ru ( 0.000000, 0.000000, 0.095215) 51 Ru ( 0.000000, 0.000000, 0.008725) 52 Ru ( 0.000000, 0.000000, 0.043808) 53 Ru ( 0.000000, 0.000000, -1.169891) 54 Ru ( 0.000000, 0.000000, 0.315832) 55 Ru ( 0.000000, 0.000000, -0.632030) 56 Ru ( 0.000000, 0.000000, 0.080378) 57 Ru ( 0.000000, 0.000000, -0.015002) 58 Ru ( 0.000000, 0.000000, 0.094756) 59 Ru ( 0.000000, 0.000000, 0.197690) 60 Ru ( 0.000000, 0.000000, 0.044243) 61 Ru ( 0.000000, 0.000000, 0.262372) 62 Ru ( 0.000000, 0.000000, 0.336250) 63 Ru ( 0.000000, 0.000000, -0.632197) 64 Ru ( 0.000000, 0.000000, 0.062188) 65 Ru ( 0.000000, 0.000000, -0.015164) 66 Ru ( 0.000000, 0.000000, -0.170935) 67 Ru ( 0.000000, 0.000000, 0.200436) 68 Ru ( 0.000000, 0.000000, 0.261055) 69 O ( 0.000000, 0.000000, 0.036642) 70 O ( 0.000000, 0.000000, 0.036274) 71 Ni ( 0.000000, 0.000000, -1.166550) 72 O ( 0.000000, 0.000000, -0.021332) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +393.667879 Potential: -552.418783 External: +0.000000 XC: -383.033443 Entropy (-ST): -0.318210 Local: +22.857489 -------------------------- Free energy: -519.245067 Extrapolated: -519.085962 Dipole-layer corrected work functions: 5.634649, 6.221842 eV Spin contamination: 3.113741 electrons Fermi level: -5.92825 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.89343 0.11088 -6.10635 0.32413 0 338 -5.86372 0.07192 -6.06742 0.31392 0 339 -5.79701 0.02252 -5.99268 0.26131 0 340 -5.78370 0.01754 -5.95502 0.21025 1 337 -5.94237 0.19005 -6.10467 0.32383 1 338 -5.86883 0.07785 -6.03742 0.29959 1 339 -5.78394 0.01761 -5.99678 0.26583 1 340 -5.73177 0.00642 -5.89615 0.11493 No gap Forces in eV/Ang: 0 O 0.00008 -0.03401 -0.31944 1 O 0.00050 -0.02491 0.43336 2 O -0.47387 -0.00013 -0.67632 3 O 0.47399 0.00005 -0.67641 4 O -0.00228 0.05081 -0.06798 5 O -0.00069 0.15746 0.20436 6 O 0.02884 -0.00036 -0.07563 7 O -0.02909 -0.00076 -0.07710 8 O -0.00143 0.06162 -0.02964 9 O 0.00809 0.04734 -0.01472 10 O 0.06114 0.00947 -0.01590 11 O -0.03895 0.00420 -0.01329 12 O -0.00316 -0.03988 0.01257 13 O -0.06036 -0.07297 -0.03833 14 O -0.00003 0.03211 -0.31916 15 O 0.00058 0.02600 0.43348 16 O -0.47828 -0.01725 -0.67875 17 O 0.47834 -0.01720 -0.67873 18 O -0.00198 -0.04413 -0.07468 19 O -0.00034 -0.16798 0.20551 20 O -0.03596 0.01353 -0.06871 21 O 0.03505 0.01354 -0.07045 22 O -0.00043 -0.08033 -0.04376 23 O 0.02165 -0.04566 -0.01902 24 O 0.00839 -0.01003 -0.03293 25 O 0.02704 -0.02114 -0.03368 26 O 0.01024 0.02891 0.01344 27 O -0.01758 0.08981 -0.04340 28 O 0.08954 0.09422 -0.06561 29 O -0.00011 -0.00082 -0.34131 30 O 0.00058 0.00017 0.35429 31 O -0.47823 0.01706 -0.67885 32 O 0.47857 0.01732 -0.67880 33 O 0.00282 0.00859 -0.16150 34 O -0.00061 -0.00485 0.17470 35 O -0.03562 -0.01584 -0.06933 36 O 0.03456 -0.01568 -0.07082 37 O -0.01318 0.01778 -0.17006 38 O -0.00170 0.00334 -0.08233 39 O 0.01242 0.01626 -0.02914 40 O 0.02918 0.02988 -0.03111 41 O -0.01454 -0.08315 -0.03336 42 O 0.03569 -0.13117 -0.07303 43 O 0.00005 0.00243 1.61005 44 O 0.00026 -0.00193 1.60994 45 O -0.00013 0.00011 1.64741 46 Ru -0.00001 -0.01749 1.63341 47 Ru -0.00031 -0.00010 -2.52730 48 Ru -0.00242 0.06299 0.45792 49 Ru 0.00065 0.00103 -0.37119 50 Ru -0.00413 -0.03413 0.01441 51 Ru -0.00642 -0.00327 0.02758 52 Ru 0.01714 0.05679 0.05497 53 Ru 0.01306 0.00068 0.03955 54 Ru -0.00018 0.01739 1.63321 55 Ru -0.00045 0.00433 -2.49477 56 Ru -0.00262 -0.06873 0.46193 57 Ru 0.00167 0.07500 -0.36466 58 Ru -0.00411 0.02369 0.01547 59 Ru -0.01126 0.03272 0.02915 60 Ru -0.00779 -0.07165 0.05334 61 Ru -0.01055 -0.01617 0.07614 62 Ru 0.00007 0.00014 1.64741 63 Ru -0.00060 -0.00444 -2.49499 64 Ru -0.00280 -0.00169 0.51239 65 Ru 0.00207 -0.07214 -0.36468 66 Ru 0.00056 -0.00412 0.02054 67 Ru -0.01182 -0.03871 0.02931 68 Ru -0.00737 0.00371 0.06007 69 O 0.00594 0.10811 0.03086 70 O -0.02976 -0.09017 0.01398 71 Ni -0.01044 -0.00413 0.04046 72 O -0.01223 0.08719 0.04895 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ORu O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196698 0.003326 20.174434 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.002136 -0.003001 23.345851 ( 0.0000, 0.0000, 0.0000) 9 O 3.198348 -0.024717 22.768877 ( 0.0000, 0.0000, 0.0000) 10 O 1.252272 1.551962 21.420337 ( 0.0000, 0.0000, 0.0000) 11 O 5.141338 1.552168 21.419896 ( 0.0000, 0.0000, 0.0000) 12 O -0.001871 0.036987 25.794720 ( 0.0000, 0.0000, 0.0000) 13 O 4.409388 1.552685 24.672592 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196513 3.103106 20.174762 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001479 3.106707 23.345714 ( 0.0000, 0.0000, 0.0000) 23 O 3.198058 3.129928 22.769231 ( 0.0000, 0.0000, 0.0000) 24 O 1.237528 4.665783 21.413930 ( 0.0000, 0.0000, 0.0000) 25 O 5.157112 4.666275 21.413978 ( 0.0000, 0.0000, 0.0000) 26 O -0.001273 3.064000 25.795604 ( 0.0000, 0.0000, 0.0000) 27 O 4.451298 4.682440 24.769832 ( 0.0000, 0.0000, 0.0000) 28 O 1.941340 4.688450 24.768497 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196367 6.216726 20.171655 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001776 6.215413 23.401837 ( 0.0000, 0.0000, 0.0000) 38 O 3.196080 6.216290 22.571920 ( 0.0000, 0.0000, 0.0000) 39 O 1.237492 7.765886 21.414275 ( 0.0000, 0.0000, 0.0000) 40 O 5.157349 7.765555 21.413950 ( 0.0000, 0.0000, 0.0000) 41 O 4.450703 7.744346 24.770562 ( 0.0000, 0.0000, 0.0000) 42 O 1.940806 7.743639 24.769579 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001141 -0.008126 21.397297 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196256 1.552927 21.497861 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195056 -0.035027 24.941340 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001436 1.551791 24.706716 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001089 3.113462 21.397137 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196787 4.630561 21.454467 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194823 3.139028 24.940855 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.001071 4.605022 24.615392 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000916 6.215872 21.418997 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196971 7.801489 21.454285 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.001474 7.823792 24.615487 ( 0.0000, 0.0000, 0.0000) 69 O 3.175694 3.029585 26.631152 ( 0.0000, 0.0000, 0.0000) 70 O 3.181681 0.075580 26.630676 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.196302 6.215438 24.506896 ( 0.0000, 0.0000, 1.1000) 72 O 1.980478 1.550912 24.653106 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:34:16 -2.90 +inf -519.509584 3 1 -2.7294 iter: 2 03:35:11 -2.73 -2.31 -522.566542 3 1 -2.5716 iter: 3 03:36:05 -2.96 -1.77 -519.098283 3 1 -3.1662 iter: 4 03:36:59 -3.79 -3.02 -519.097437 3 1 -3.2269 iter: 5 03:37:53 -4.18 -3.07 -519.090441 2 1 -3.3299 iter: 6 03:38:48 -4.41 -3.25 -519.085669 3 1 -3.3625 iter: 7 03:39:42 -5.29 -3.54 -519.085373 2 1 -3.3509 iter: 8 03:40:37 -5.21 -3.62 -519.085548 2 1 -3.3441 iter: 9 03:41:31 -5.43 -3.66 -519.085897 2 1 -3.3346 iter: 10 03:42:25 -5.70 -3.76 -519.086090 2 1 -3.3258 iter: 11 03:43:19 -5.78 -3.80 -519.086191 2 1 -3.3063 iter: 12 03:44:14 -6.17 -3.78 -519.086070 2 1 -3.3061 iter: 13 03:45:09 -6.10 -3.89 -519.086080 2 1 -3.2976 iter: 14 03:46:03 -5.83 -3.90 -519.086037 2 1 -3.2919 iter: 15 03:46:57 -6.01 -4.05 -519.086003 2 1 -3.2896 Converged after 15 iterations. Dipole moment: (-56.359965, -51.304203, -0.192906) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -3.298998) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009414) 1 O ( 0.000000, 0.000000, -0.027798) 2 O ( 0.000000, 0.000000, 0.022084) 3 O ( 0.000000, 0.000000, 0.022078) 4 O ( 0.000000, 0.000000, 0.017460) 5 O ( 0.000000, 0.000000, -0.006490) 6 O ( 0.000000, 0.000000, -0.000484) 7 O ( 0.000000, 0.000000, -0.000437) 8 O ( 0.000000, 0.000000, 0.003930) 9 O ( 0.000000, 0.000000, 0.007810) 10 O ( 0.000000, 0.000000, 0.001403) 11 O ( 0.000000, 0.000000, 0.001516) 12 O ( 0.000000, 0.000000, -0.159672) 13 O ( 0.000000, 0.000000, -0.020421) 14 O ( 0.000000, 0.000000, 0.009389) 15 O ( 0.000000, 0.000000, -0.027781) 16 O ( 0.000000, 0.000000, 0.022820) 17 O ( 0.000000, 0.000000, 0.022815) 18 O ( 0.000000, 0.000000, 0.017402) 19 O ( 0.000000, 0.000000, -0.006446) 20 O ( 0.000000, 0.000000, 0.000607) 21 O ( 0.000000, 0.000000, 0.000637) 22 O ( 0.000000, 0.000000, 0.003706) 23 O ( 0.000000, 0.000000, 0.007673) 24 O ( 0.000000, 0.000000, -0.001007) 25 O ( 0.000000, 0.000000, -0.001019) 26 O ( 0.000000, 0.000000, -0.159826) 27 O ( 0.000000, 0.000000, -0.031370) 28 O ( 0.000000, 0.000000, -0.031219) 29 O ( 0.000000, 0.000000, 0.018262) 30 O ( 0.000000, 0.000000, -0.023518) 31 O ( 0.000000, 0.000000, 0.022818) 32 O ( 0.000000, 0.000000, 0.022796) 33 O ( 0.000000, 0.000000, 0.011485) 34 O ( 0.000000, 0.000000, -0.002791) 35 O ( 0.000000, 0.000000, 0.000596) 36 O ( 0.000000, 0.000000, 0.000630) 37 O ( 0.000000, 0.000000, -0.000912) 38 O ( 0.000000, 0.000000, -0.033569) 39 O ( 0.000000, 0.000000, -0.001002) 40 O ( 0.000000, 0.000000, -0.000993) 41 O ( 0.000000, 0.000000, -0.031597) 42 O ( 0.000000, 0.000000, -0.031522) 43 O ( 0.000000, 0.000000, -0.160997) 44 O ( 0.000000, 0.000000, -0.160984) 45 O ( 0.000000, 0.000000, -0.159017) 46 Ru ( 0.000000, 0.000000, 0.308799) 47 Ru ( 0.000000, 0.000000, -0.661289) 48 Ru ( 0.000000, 0.000000, 0.077989) 49 Ru ( 0.000000, 0.000000, -0.085168) 50 Ru ( 0.000000, 0.000000, 0.095803) 51 Ru ( 0.000000, 0.000000, 0.009787) 52 Ru ( 0.000000, 0.000000, 0.040776) 53 Ru ( 0.000000, 0.000000, -1.158874) 54 Ru ( 0.000000, 0.000000, 0.308929) 55 Ru ( 0.000000, 0.000000, -0.630822) 56 Ru ( 0.000000, 0.000000, 0.078157) 57 Ru ( 0.000000, 0.000000, -0.011556) 58 Ru ( 0.000000, 0.000000, 0.095359) 59 Ru ( 0.000000, 0.000000, 0.198867) 60 Ru ( 0.000000, 0.000000, 0.040639) 61 Ru ( 0.000000, 0.000000, 0.265824) 62 Ru ( 0.000000, 0.000000, 0.331480) 63 Ru ( 0.000000, 0.000000, -0.630987) 64 Ru ( 0.000000, 0.000000, 0.058558) 65 Ru ( 0.000000, 0.000000, -0.011596) 66 Ru ( 0.000000, 0.000000, -0.174533) 67 Ru ( 0.000000, 0.000000, 0.200824) 68 Ru ( 0.000000, 0.000000, 0.262299) 69 O ( 0.000000, 0.000000, 0.035388) 70 O ( 0.000000, 0.000000, 0.035177) 71 Ni ( 0.000000, 0.000000, -1.163584) 72 O ( 0.000000, 0.000000, -0.020953) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +392.861038 Potential: -551.731301 External: +0.000000 XC: -382.909632 Entropy (-ST): -0.319011 Local: +22.853396 -------------------------- Free energy: -519.245509 Extrapolated: -519.086003 Dipole-layer corrected work functions: 5.629961, 6.215221 eV Spin contamination: 3.081918 electrons Fermi level: -5.92259 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.88823 0.11155 -6.09893 0.32381 0 338 -5.86040 0.07459 -6.06204 0.31403 0 339 -5.78937 0.02170 -5.98917 0.26370 0 340 -5.77823 0.01760 -5.94800 0.20813 1 337 -5.93676 0.19012 -6.09768 0.32358 1 338 -5.86187 0.07631 -6.03245 0.30000 1 339 -5.77975 0.01811 -5.98975 0.26434 1 340 -5.72572 0.00638 -5.89060 0.11509 No gap Forces in eV/Ang: 0 O 0.00002 -0.03189 -0.31307 1 O 0.00046 -0.02549 0.42679 2 O -0.47112 -0.00008 -0.67287 3 O 0.47126 0.00001 -0.67298 4 O 0.00039 -0.02502 -0.00513 5 O -0.00103 0.15732 0.21378 6 O 0.03502 -0.00067 -0.08247 7 O -0.03527 -0.00096 -0.08496 8 O 0.00598 -0.02949 0.02219 9 O -0.00217 -0.00579 -0.01580 10 O -0.01244 -0.00358 -0.00335 11 O 0.01154 -0.00392 -0.00345 12 O 0.00761 0.01936 0.04639 13 O 0.03357 -0.00672 -0.00628 14 O 0.00003 0.02984 -0.31280 15 O 0.00058 0.02659 0.42727 16 O -0.47478 -0.01678 -0.67560 17 O 0.47483 -0.01682 -0.67555 18 O 0.00183 0.02460 -0.00793 19 O -0.00127 -0.16810 0.21413 20 O -0.03291 0.00770 -0.07055 21 O 0.03206 0.00790 -0.07330 22 O -0.00276 0.02493 0.01662 23 O 0.00811 0.00673 -0.02462 24 O 0.00942 0.00851 -0.01663 25 O -0.01873 0.00655 -0.01921 26 O 0.00136 0.00891 0.04259 27 O 0.02421 -0.01030 0.01562 28 O -0.03751 -0.00845 -0.00845 29 O -0.00012 -0.00079 -0.33444 30 O 0.00045 0.00023 0.35163 31 O -0.47481 0.01668 -0.67560 32 O 0.47501 0.01685 -0.67556 33 O 0.00237 -0.00317 0.02866 34 O -0.00071 -0.00407 0.18501 35 O -0.03245 -0.00910 -0.07156 36 O 0.03146 -0.00909 -0.07409 37 O -0.00618 -0.00584 -0.00195 38 O 0.00251 -0.00461 -0.01945 39 O 0.01282 -0.01068 -0.01855 40 O -0.02205 -0.01008 -0.02077 41 O 0.01445 0.01670 0.02077 42 O -0.03703 -0.00606 -0.00977 43 O 0.00016 0.00380 1.61717 44 O 0.00023 -0.00344 1.61720 45 O -0.00008 0.00015 1.65468 46 Ru -0.00001 -0.01732 1.64461 47 Ru -0.00039 -0.00008 -2.51905 48 Ru -0.00173 0.06491 0.45585 49 Ru 0.00067 0.00118 -0.35994 50 Ru 0.01807 0.04608 -0.00136 51 Ru 0.00232 -0.00182 -0.00648 52 Ru -0.02601 -0.02896 -0.04303 53 Ru -0.02347 -0.01312 0.03071 54 Ru -0.00010 0.01718 1.64448 55 Ru -0.00040 0.00549 -2.48961 56 Ru -0.00211 -0.06968 0.45614 57 Ru 0.00119 0.07982 -0.35959 58 Ru 0.01384 -0.03454 -0.00084 59 Ru 0.00143 -0.03449 -0.04470 60 Ru 0.01732 0.01395 -0.00105 61 Ru 0.01909 0.03408 -0.03335 62 Ru 0.00003 0.00015 1.65962 63 Ru -0.00048 -0.00573 -2.48969 64 Ru -0.00151 -0.00179 0.45118 65 Ru 0.00133 -0.07699 -0.35911 66 Ru 0.01534 -0.00234 -0.02205 67 Ru 0.00135 0.04290 -0.04214 68 Ru 0.01967 -0.03179 -0.03104 69 O 0.01949 0.04373 0.03331 70 O -0.01007 -0.04920 0.06669 71 Ni 0.00549 -0.00787 -0.00828 72 O 0.00976 0.01713 0.08676 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ORu O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196705 0.003007 20.174312 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.002052 -0.003503 23.346058 ( 0.0000, 0.0000, 0.0000) 9 O 3.198297 -0.024808 22.768416 ( 0.0000, 0.0000, 0.0000) 10 O 1.252092 1.551941 21.420312 ( 0.0000, 0.0000, 0.0000) 11 O 5.141548 1.552126 21.419862 ( 0.0000, 0.0000, 0.0000) 12 O -0.001711 0.037191 25.795224 ( 0.0000, 0.0000, 0.0000) 13 O 4.409829 1.552444 24.672446 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196544 3.103440 20.174593 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001561 3.107125 23.345812 ( 0.0000, 0.0000, 0.0000) 23 O 3.198214 3.130044 22.768668 ( 0.0000, 0.0000, 0.0000) 24 O 1.237677 4.665935 21.413615 ( 0.0000, 0.0000, 0.0000) 25 O 5.156876 4.666372 21.413619 ( 0.0000, 0.0000, 0.0000) 26 O -0.001251 3.064181 25.796055 ( 0.0000, 0.0000, 0.0000) 27 O 4.451580 4.682418 24.769817 ( 0.0000, 0.0000, 0.0000) 28 O 1.941001 4.688410 24.768164 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196394 6.216672 20.171806 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001849 6.215362 23.401557 ( 0.0000, 0.0000, 0.0000) 38 O 3.196118 6.216223 22.571358 ( 0.0000, 0.0000, 0.0000) 39 O 1.237691 7.765718 21.413932 ( 0.0000, 0.0000, 0.0000) 40 O 5.157075 7.765434 21.413570 ( 0.0000, 0.0000, 0.0000) 41 O 4.450815 7.744465 24.770621 ( 0.0000, 0.0000, 0.0000) 42 O 1.940403 7.743327 24.769189 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000833 -0.007702 21.397327 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196253 1.552884 21.497767 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194541 -0.034705 24.940844 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001794 1.551646 24.706976 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000864 3.113202 21.397194 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196724 4.630242 21.454095 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195196 3.138542 24.940951 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000815 4.605495 24.614996 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000706 6.215824 21.418892 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196903 7.801932 21.453918 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.001094 7.823396 24.615169 ( 0.0000, 0.0000, 0.0000) 69 O 3.176055 3.030316 26.631340 ( 0.0000, 0.0000, 0.0000) 70 O 3.181472 0.074764 26.631374 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.196384 6.215280 24.506669 ( 0.0000, 0.0000, 1.1000) 72 O 1.980514 1.551294 24.654300 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:49:21 -3.45 +inf -519.920431 3 1 -3.5751 iter: 2 03:50:16 -2.37 -2.11 -529.555904 3 1 -1.6875 iter: 3 03:51:11 -2.61 -1.60 -519.095615 3 1 -3.4243 iter: 4 03:52:05 -3.48 -2.99 -519.094636 3 1 -3.4130 iter: 5 03:53:00 -3.67 -3.17 -519.087952 2 1 -3.4227 iter: 6 03:53:54 -4.48 -3.47 -519.087310 2 1 -3.4023 iter: 7 03:54:49 -4.50 -3.58 -519.087212 2 1 -3.4029 iter: 8 03:55:44 -5.24 -3.52 -519.085886 2 1 -3.3903 iter: 9 03:56:38 -5.37 -3.76 -519.085797 2 1 -3.3725 iter: 10 03:57:33 -5.47 -3.88 -519.086015 2 1 -3.3418 iter: 11 03:58:28 -5.98 -4.07 -519.086303 2 1 -3.3301 iter: 12 03:59:22 -6.11 -4.09 -519.086371 2 1 -3.3133 Converged after 12 iterations. Dipole moment: (-56.408783, -51.249305, -0.193053) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -3.326348) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.008967) 1 O ( 0.000000, 0.000000, -0.027748) 2 O ( 0.000000, 0.000000, 0.021860) 3 O ( 0.000000, 0.000000, 0.021855) 4 O ( 0.000000, 0.000000, 0.017391) 5 O ( 0.000000, 0.000000, -0.006259) 6 O ( 0.000000, 0.000000, -0.000420) 7 O ( 0.000000, 0.000000, -0.000370) 8 O ( 0.000000, 0.000000, 0.003583) 9 O ( 0.000000, 0.000000, 0.007342) 10 O ( 0.000000, 0.000000, 0.001403) 11 O ( 0.000000, 0.000000, 0.001506) 12 O ( 0.000000, 0.000000, -0.159548) 13 O ( 0.000000, 0.000000, -0.020510) 14 O ( 0.000000, 0.000000, 0.008958) 15 O ( 0.000000, 0.000000, -0.027738) 16 O ( 0.000000, 0.000000, 0.022537) 17 O ( 0.000000, 0.000000, 0.022534) 18 O ( 0.000000, 0.000000, 0.017345) 19 O ( 0.000000, 0.000000, -0.006223) 20 O ( 0.000000, 0.000000, 0.000636) 21 O ( 0.000000, 0.000000, 0.000663) 22 O ( 0.000000, 0.000000, 0.003423) 23 O ( 0.000000, 0.000000, 0.007307) 24 O ( 0.000000, 0.000000, -0.000898) 25 O ( 0.000000, 0.000000, -0.000915) 26 O ( 0.000000, 0.000000, -0.159715) 27 O ( 0.000000, 0.000000, -0.032029) 28 O ( 0.000000, 0.000000, -0.031849) 29 O ( 0.000000, 0.000000, 0.017351) 30 O ( 0.000000, 0.000000, -0.023472) 31 O ( 0.000000, 0.000000, 0.022525) 32 O ( 0.000000, 0.000000, 0.022505) 33 O ( 0.000000, 0.000000, 0.011507) 34 O ( 0.000000, 0.000000, -0.002721) 35 O ( 0.000000, 0.000000, 0.000626) 36 O ( 0.000000, 0.000000, 0.000661) 37 O ( 0.000000, 0.000000, -0.000858) 38 O ( 0.000000, 0.000000, -0.034070) 39 O ( 0.000000, 0.000000, -0.000884) 40 O ( 0.000000, 0.000000, -0.000881) 41 O ( 0.000000, 0.000000, -0.032302) 42 O ( 0.000000, 0.000000, -0.032193) 43 O ( 0.000000, 0.000000, -0.161407) 44 O ( 0.000000, 0.000000, -0.161414) 45 O ( 0.000000, 0.000000, -0.159567) 46 Ru ( 0.000000, 0.000000, 0.307290) 47 Ru ( 0.000000, 0.000000, -0.661245) 48 Ru ( 0.000000, 0.000000, 0.078923) 49 Ru ( 0.000000, 0.000000, -0.085257) 50 Ru ( 0.000000, 0.000000, 0.095734) 51 Ru ( 0.000000, 0.000000, 0.010304) 52 Ru ( 0.000000, 0.000000, 0.044118) 53 Ru ( 0.000000, 0.000000, -1.157811) 54 Ru ( 0.000000, 0.000000, 0.307619) 55 Ru ( 0.000000, 0.000000, -0.631430) 56 Ru ( 0.000000, 0.000000, 0.078908) 57 Ru ( 0.000000, 0.000000, -0.013961) 58 Ru ( 0.000000, 0.000000, 0.094967) 59 Ru ( 0.000000, 0.000000, 0.193853) 60 Ru ( 0.000000, 0.000000, 0.043498) 61 Ru ( 0.000000, 0.000000, 0.257042) 62 Ru ( 0.000000, 0.000000, 0.328139) 63 Ru ( 0.000000, 0.000000, -0.631467) 64 Ru ( 0.000000, 0.000000, 0.059932) 65 Ru ( 0.000000, 0.000000, -0.014062) 66 Ru ( 0.000000, 0.000000, -0.166616) 67 Ru ( 0.000000, 0.000000, 0.195046) 68 Ru ( 0.000000, 0.000000, 0.253586) 69 O ( 0.000000, 0.000000, 0.036781) 70 O ( 0.000000, 0.000000, 0.037038) 71 Ni ( 0.000000, 0.000000, -1.162068) 72 O ( 0.000000, 0.000000, -0.020964) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +393.021281 Potential: -551.904246 External: +0.000000 XC: -382.893843 Entropy (-ST): -0.319173 Local: +22.850022 -------------------------- Free energy: -519.245958 Extrapolated: -519.086371 Dipole-layer corrected work functions: 5.632462, 6.218167 eV Spin contamination: 3.051410 electrons Fermi level: -5.92531 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.88992 0.11002 -6.10209 0.32389 0 338 -5.86213 0.07345 -6.06468 0.31399 0 339 -5.79276 0.02198 -5.99220 0.26404 0 340 -5.78004 0.01729 -5.95099 0.20854 1 337 -5.93897 0.18929 -6.10045 0.32359 1 338 -5.86412 0.07575 -6.03519 0.30001 1 339 -5.78251 0.01812 -5.99245 0.26431 1 340 -5.72862 0.00640 -5.89446 0.11682 No gap Forces in eV/Ang: 0 O 0.00019 -0.03273 -0.31850 1 O 0.00039 -0.02513 0.43053 2 O -0.47047 -0.00004 -0.67645 3 O 0.47058 0.00004 -0.67650 4 O -0.00014 -0.04592 -0.00085 5 O -0.00160 0.15592 0.21416 6 O 0.03197 -0.00058 -0.07596 7 O -0.03212 -0.00078 -0.07835 8 O 0.00337 -0.06257 0.01922 9 O 0.00003 -0.01173 -0.01097 10 O -0.02812 -0.00862 0.00180 11 O 0.02035 -0.00818 0.00292 12 O 0.00380 0.05201 0.05679 13 O 0.04628 0.01088 -0.03506 14 O 0.00021 0.03064 -0.31837 15 O 0.00051 0.02621 0.43061 16 O -0.47414 -0.01665 -0.67939 17 O 0.47420 -0.01668 -0.67932 18 O 0.00095 0.04196 -0.00447 19 O -0.00166 -0.16640 0.21340 20 O -0.03171 0.00998 -0.06601 21 O 0.03107 0.01007 -0.06879 22 O 0.00308 0.06108 0.00947 23 O 0.00065 0.01271 -0.03094 24 O 0.00527 0.01871 -0.01466 25 O -0.02509 0.01624 -0.01540 26 O 0.00557 -0.01285 0.05422 27 O 0.02856 -0.01749 0.02464 28 O -0.07420 -0.02272 -0.00243 29 O 0.00004 -0.00061 -0.34035 30 O 0.00039 0.00021 0.35586 31 O -0.47420 0.01655 -0.67940 32 O 0.47443 0.01668 -0.67934 33 O -0.00137 -0.00831 0.06418 34 O -0.00040 -0.00452 0.18499 35 O -0.03149 -0.01166 -0.06680 36 O 0.03077 -0.01158 -0.06935 37 O -0.00688 -0.01161 0.02846 38 O 0.00020 -0.00943 0.03388 39 O 0.00883 -0.02378 -0.01636 40 O -0.03125 -0.02455 -0.01501 41 O 0.02410 0.02671 0.02967 42 O -0.06580 0.01713 -0.00108 43 O 0.00016 0.00317 1.61327 44 O 0.00021 -0.00283 1.61340 45 O -0.00006 0.00016 1.65147 46 Ru -0.00001 -0.01708 1.62862 47 Ru -0.00041 -0.00032 -2.52166 48 Ru -0.00149 0.06781 0.46199 49 Ru -0.00017 0.00145 -0.36508 50 Ru -0.00019 0.01131 -0.00440 51 Ru 0.00830 0.00155 -0.00237 52 Ru 0.01430 -0.03961 -0.01204 53 Ru -0.00813 -0.00400 0.02024 54 Ru -0.00009 0.01698 1.62841 55 Ru -0.00041 0.00450 -2.49300 56 Ru -0.00196 -0.07297 0.46343 57 Ru 0.00039 0.07719 -0.35777 58 Ru 0.00194 -0.01093 -0.00428 59 Ru 0.00572 -0.01506 -0.02629 60 Ru -0.01264 0.02958 -0.00206 61 Ru 0.01225 0.01815 -0.02327 62 Ru 0.00002 0.00011 1.64134 63 Ru -0.00051 -0.00445 -2.49299 64 Ru -0.00138 -0.00139 0.47147 65 Ru 0.00045 -0.07429 -0.35662 66 Ru 0.00468 0.00254 -0.01421 67 Ru 0.00714 0.01433 -0.02542 68 Ru -0.00623 -0.02639 -0.02804 69 O 0.02325 0.03150 0.03424 70 O 0.00491 -0.04242 0.05885 71 Ni 0.00521 -0.00725 -0.00773 72 O 0.04295 0.00740 0.07388 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni ORu O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197076 -0.009854 20.170956 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.000272 -0.020926 23.350285 ( 0.0000, 0.0000, 0.0000) 9 O 3.196226 -0.028001 22.755750 ( 0.0000, 0.0000, 0.0000) 10 O 1.245250 1.550641 21.419621 ( 0.0000, 0.0000, 0.0000) 11 O 5.148471 1.550436 21.419332 ( 0.0000, 0.0000, 0.0000) 12 O 0.002936 0.049046 25.811771 ( 0.0000, 0.0000, 0.0000) 13 O 4.425226 1.548466 24.661362 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197590 3.116322 20.170171 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.003342 3.122901 23.346835 ( 0.0000, 0.0000, 0.0000) 23 O 3.200938 3.134265 22.751782 ( 0.0000, 0.0000, 0.0000) 24 O 1.241416 4.672201 21.404779 ( 0.0000, 0.0000, 0.0000) 25 O 5.149054 4.671129 21.404343 ( 0.0000, 0.0000, 0.0000) 26 O -0.000595 3.064978 25.811034 ( 0.0000, 0.0000, 0.0000) 27 O 4.461335 4.678329 24.772912 ( 0.0000, 0.0000, 0.0000) 28 O 1.925437 4.682951 24.762913 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197064 6.214643 20.183719 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003444 6.213324 23.396948 ( 0.0000, 0.0000, 0.0000) 38 O 3.197140 6.214104 22.563204 ( 0.0000, 0.0000, 0.0000) 39 O 1.242828 7.758840 21.404189 ( 0.0000, 0.0000, 0.0000) 40 O 5.147807 7.759548 21.403720 ( 0.0000, 0.0000, 0.0000) 41 O 4.456805 7.752243 24.775873 ( 0.0000, 0.0000, 0.0000) 42 O 1.924739 7.740200 24.762441 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.006630 0.002744 21.396332 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196677 1.551772 21.492688 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.182738 -0.027354 24.924492 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.010512 1.548177 24.711878 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.004799 3.106631 21.396996 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195098 4.621609 21.444459 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203834 3.126649 24.939083 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.005837 4.617642 24.602504 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004457 6.214739 21.415664 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195313 7.813957 21.444471 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.007793 7.813934 24.604917 ( 0.0000, 0.0000, 0.0000) 69 O 3.188134 3.044481 26.634849 ( 0.0000, 0.0000, 0.0000) 70 O 3.179710 0.057936 26.649137 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.199037 6.210535 24.499753 ( 0.0000, 0.0000, 1.1000) 72 O 1.983648 1.559906 24.685625 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:01:46 -1.50 +inf -526.633886 4 1 -2.0654 iter: 2 04:02:41 -1.32 -1.66 -606.734583 36 1 -0.9206 iter: 3 04:03:35 -1.56 -1.23 -519.586474 37 1 -2.0371 iter: 4 04:04:30 -2.27 -2.20 -519.065907 3 1 -2.7525 iter: 5 04:05:25 -2.67 -2.52 -518.982252 3 1 -3.1588 iter: 6 04:06:19 -3.21 -2.68 -519.004141 3 1 -3.3317 iter: 7 04:07:14 -3.21 -2.75 -519.036195 3 1 -3.6040 iter: 8 04:08:08 -3.75 -2.73 -519.024756 2 1 -3.6152 iter: 9 04:09:03 -3.89 -2.85 -519.017375 2 1 -3.5910 iter: 10 04:09:57 -3.94 -2.99 -519.017679 2 1 -3.5378 iter: 11 04:10:52 -4.62 -3.01 -519.020062 3 1 -3.5428 iter: 12 04:11:47 -4.41 -2.98 -519.015274 2 1 -3.5021 iter: 13 04:12:42 -4.45 -3.09 -519.012179 3 1 -3.4856 iter: 14 04:13:37 -4.60 -3.23 -519.011587 2 1 -3.4539 iter: 15 04:14:31 -4.53 -3.31 -519.011551 3 1 -3.3945 iter: 16 04:15:26 -4.91 -3.40 -519.014273 2 1 -3.4020 iter: 17 04:16:21 -4.84 -3.23 -519.010817 3 1 -3.3761 iter: 18 04:17:15 -4.89 -3.56 -519.010874 2 1 -3.3639 iter: 19 04:18:10 -5.19 -3.62 -519.011492 2 1 -3.3198 iter: 20 04:19:05 -5.38 -3.66 -519.012378 2 1 -3.2568 iter: 21 04:20:00 -6.05 -3.59 -519.012014 2 1 -3.2655 iter: 22 04:20:54 -6.38 -3.67 -519.012119 2 1 -3.2556 iter: 23 04:21:49 -5.89 -3.67 -519.012729 2 1 -3.2019 iter: 24 04:22:43 -5.87 -3.65 -519.013311 2 1 -3.1840 iter: 25 04:23:38 -6.25 -3.60 -519.012896 2 1 -3.2030 iter: 26 04:24:33 -5.88 -3.62 -519.012582 2 1 -3.2130 iter: 27 04:25:27 -5.64 -3.74 -519.012534 2 1 -3.2168 iter: 28 04:26:23 -5.86 -3.83 -519.012464 2 1 -3.2213 iter: 29 04:27:17 -6.01 -3.89 -519.012493 2 1 -3.2248 iter: 30 04:28:12 -6.34 -3.89 -519.012359 2 1 -3.2289 iter: 31 04:29:07 -6.54 -3.98 -519.012269 2 1 -3.2365 iter: 32 04:30:01 -6.59 -4.00 -519.012184 2 1 -3.2429 iter: 33 04:30:56 -7.07 -4.07 -519.012192 2 1 -3.2442 Converged after 33 iterations. Dipole moment: (-57.657956, -49.396074, -0.224248) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -3.239693) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010024) 1 O ( 0.000000, 0.000000, -0.027998) 2 O ( 0.000000, 0.000000, 0.023461) 3 O ( 0.000000, 0.000000, 0.023491) 4 O ( 0.000000, 0.000000, 0.018322) 5 O ( 0.000000, 0.000000, -0.006921) 6 O ( 0.000000, 0.000000, -0.000317) 7 O ( 0.000000, 0.000000, -0.000267) 8 O ( 0.000000, 0.000000, 0.005479) 9 O ( 0.000000, 0.000000, 0.004997) 10 O ( 0.000000, 0.000000, 0.001225) 11 O ( 0.000000, 0.000000, 0.000904) 12 O ( 0.000000, 0.000000, -0.179273) 13 O ( 0.000000, 0.000000, -0.022885) 14 O ( 0.000000, 0.000000, 0.010325) 15 O ( 0.000000, 0.000000, -0.028117) 16 O ( 0.000000, 0.000000, 0.024215) 17 O ( 0.000000, 0.000000, 0.024268) 18 O ( 0.000000, 0.000000, 0.018015) 19 O ( 0.000000, 0.000000, -0.006974) 20 O ( 0.000000, 0.000000, 0.000689) 21 O ( 0.000000, 0.000000, 0.000624) 22 O ( 0.000000, 0.000000, 0.006694) 23 O ( 0.000000, 0.000000, 0.007390) 24 O ( 0.000000, 0.000000, -0.001809) 25 O ( 0.000000, 0.000000, -0.001967) 26 O ( 0.000000, 0.000000, -0.176201) 27 O ( 0.000000, 0.000000, -0.030939) 28 O ( 0.000000, 0.000000, -0.028427) 29 O ( 0.000000, 0.000000, 0.019846) 30 O ( 0.000000, 0.000000, -0.022863) 31 O ( 0.000000, 0.000000, 0.024184) 32 O ( 0.000000, 0.000000, 0.024246) 33 O ( 0.000000, 0.000000, 0.011869) 34 O ( 0.000000, 0.000000, -0.003498) 35 O ( 0.000000, 0.000000, 0.000715) 36 O ( 0.000000, 0.000000, 0.000736) 37 O ( 0.000000, 0.000000, 0.001371) 38 O ( 0.000000, 0.000000, -0.033904) 39 O ( 0.000000, 0.000000, -0.001501) 40 O ( 0.000000, 0.000000, -0.001633) 41 O ( 0.000000, 0.000000, -0.032135) 42 O ( 0.000000, 0.000000, -0.030139) 43 O ( 0.000000, 0.000000, -0.163507) 44 O ( 0.000000, 0.000000, -0.163595) 45 O ( 0.000000, 0.000000, -0.160610) 46 Ru ( 0.000000, 0.000000, 0.328504) 47 Ru ( 0.000000, 0.000000, -0.676873) 48 Ru ( 0.000000, 0.000000, 0.079701) 49 Ru ( 0.000000, 0.000000, -0.089448) 50 Ru ( 0.000000, 0.000000, 0.094033) 51 Ru ( 0.000000, 0.000000, -0.006342) 52 Ru ( 0.000000, 0.000000, 0.074335) 53 Ru ( 0.000000, 0.000000, -1.213371) 54 Ru ( 0.000000, 0.000000, 0.330326) 55 Ru ( 0.000000, 0.000000, -0.636451) 56 Ru ( 0.000000, 0.000000, 0.077004) 57 Ru ( 0.000000, 0.000000, -0.009740) 58 Ru ( 0.000000, 0.000000, 0.092111) 59 Ru ( 0.000000, 0.000000, 0.214437) 60 Ru ( 0.000000, 0.000000, 0.057437) 61 Ru ( 0.000000, 0.000000, 0.273643) 62 Ru ( 0.000000, 0.000000, 0.349653) 63 Ru ( 0.000000, 0.000000, -0.638117) 64 Ru ( 0.000000, 0.000000, 0.067151) 65 Ru ( 0.000000, 0.000000, -0.011011) 66 Ru ( 0.000000, 0.000000, -0.194540) 67 Ru ( 0.000000, 0.000000, 0.208629) 68 Ru ( 0.000000, 0.000000, 0.277997) 69 O ( 0.000000, 0.000000, 0.044312) 70 O ( 0.000000, 0.000000, 0.060393) 71 Ni ( 0.000000, 0.000000, -1.154407) 72 O ( 0.000000, 0.000000, -0.020217) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +390.641358 Potential: -549.839993 External: +0.000000 XC: -382.554073 Entropy (-ST): -0.318529 Local: +22.899781 -------------------------- Free energy: -519.171456 Extrapolated: -519.012192 Dipole-layer corrected work functions: 5.637842, 6.318191 eV Spin contamination: 3.315348 electrons Fermi level: -5.97802 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.94710 0.11672 -6.15785 0.32444 0 338 -5.91535 0.07404 -6.11748 0.31403 0 339 -5.86573 0.03191 -6.04288 0.26179 0 340 -5.83187 0.01701 -6.01186 0.22101 1 337 -5.99259 0.19078 -6.14531 0.32199 1 338 -5.92712 0.08848 -6.08623 0.29900 1 339 -5.83295 0.01736 -6.04927 0.26871 1 340 -5.78832 0.00734 -5.94047 0.10688 No gap Forces in eV/Ang: 0 O 0.00095 -0.03700 -0.32414 1 O 0.00017 -0.01775 0.43677 2 O -0.46728 0.00011 -0.68148 3 O 0.46681 0.00035 -0.68114 4 O -0.01219 0.17454 -0.09104 5 O 0.01368 0.20040 0.19640 6 O 0.03395 -0.00079 -0.06360 7 O -0.03351 -0.00105 -0.06366 8 O 0.01694 0.11023 -0.12720 9 O -0.03547 0.12203 0.22415 10 O 0.21236 0.02610 0.02717 11 O -0.08126 0.01380 0.03305 12 O 0.00487 -0.05791 -0.12050 13 O -0.37925 0.03204 0.05093 14 O 0.00125 0.03377 -0.32504 15 O -0.00005 0.02075 0.43210 16 O -0.46991 -0.01931 -0.68352 17 O 0.47014 -0.01847 -0.68345 18 O -0.01547 -0.17030 -0.05428 19 O 0.00999 -0.20311 0.19661 20 O -0.03094 0.02766 -0.07395 21 O 0.03222 0.02768 -0.07257 22 O 0.01614 -0.11188 -0.08614 23 O -0.03128 -0.10849 0.15563 24 O -0.08378 -0.08535 0.06058 25 O 0.20940 -0.05927 0.05158 26 O -0.01282 -0.05997 -0.20878 27 O -0.05288 0.06512 -0.01877 28 O 0.30098 0.00335 0.04710 29 O 0.00013 0.00197 -0.34298 30 O -0.00015 -0.00120 0.35217 31 O -0.47027 0.01874 -0.68369 32 O 0.47065 0.01827 -0.68323 33 O -0.01764 0.03484 -0.24382 34 O 0.01432 -0.01175 0.13445 35 O -0.03080 -0.03029 -0.07172 36 O 0.03121 -0.03017 -0.07148 37 O 0.03328 0.02272 -0.09057 38 O -0.01197 0.04397 0.10600 39 O -0.10505 0.10896 0.05927 40 O 0.23747 0.09593 0.05623 41 O -0.01542 -0.10346 -0.04284 42 O 0.19659 0.01308 0.01690 43 O -0.00065 0.00303 1.61188 44 O -0.00002 -0.00353 1.61272 45 O 0.00020 0.00109 1.64255 46 Ru 0.00071 -0.01883 1.61805 47 Ru -0.00019 0.00113 -2.53997 48 Ru 0.00347 0.02585 0.37599 49 Ru -0.01145 0.00217 -0.37739 50 Ru -0.24005 -0.56282 -0.01828 51 Ru 0.07574 0.04444 -0.07871 52 Ru 0.32779 -0.20808 1.15356 53 Ru 0.30822 0.23490 0.25556 54 Ru 0.00074 0.01892 1.61666 55 Ru -0.00047 0.00826 -2.49117 56 Ru 0.00386 -0.03720 0.37834 57 Ru -0.00962 0.07522 -0.35800 58 Ru -0.19471 0.39686 -0.03516 59 Ru 0.08754 0.45702 0.09206 60 Ru -0.08938 0.26967 0.20371 61 Ru -0.17128 -0.29924 0.25123 62 Ru 0.00048 0.00021 1.63259 63 Ru -0.00068 -0.00922 -2.49377 64 Ru 0.00187 -0.00246 0.53206 65 Ru -0.00912 -0.07489 -0.35936 66 Ru -0.23123 0.05300 -0.12169 67 Ru 0.09313 -0.60548 0.09243 68 Ru -0.35921 0.18463 0.24506 69 O 0.04575 0.02996 -0.14147 70 O 0.01085 -0.06934 -1.02325 71 Ni 0.01572 0.03443 0.01084 72 O -0.07643 -0.07035 -0.19284 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ORu 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 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196717 0.001165 20.173801 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.001578 -0.006874 23.347109 ( 0.0000, 0.0000, 0.0000) 9 O 3.197977 -0.025409 22.766906 ( 0.0000, 0.0000, 0.0000) 10 O 1.251115 1.551737 21.420404 ( 0.0000, 0.0000, 0.0000) 11 O 5.142711 1.551832 21.419936 ( 0.0000, 0.0000, 0.0000) 12 O -0.000970 0.038899 25.798246 ( 0.0000, 0.0000, 0.0000) 13 O 4.411651 1.551770 24.671334 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196666 3.105268 20.173892 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001805 3.110105 23.346280 ( 0.0000, 0.0000, 0.0000) 23 O 3.198754 3.130791 22.766367 ( 0.0000, 0.0000, 0.0000) 24 O 1.238214 4.666809 21.412246 ( 0.0000, 0.0000, 0.0000) 25 O 5.155768 4.667061 21.412059 ( 0.0000, 0.0000, 0.0000) 26 O -0.001137 3.064432 25.798707 ( 0.0000, 0.0000, 0.0000) 27 O 4.452951 4.681934 24.770337 ( 0.0000, 0.0000, 0.0000) 28 O 1.939049 4.687637 24.767138 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196479 6.216329 20.173356 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002207 6.214933 23.401047 ( 0.0000, 0.0000, 0.0000) 38 O 3.196265 6.215840 22.570242 ( 0.0000, 0.0000, 0.0000) 39 O 1.238475 7.764726 21.412402 ( 0.0000, 0.0000, 0.0000) 40 O 5.155741 7.764564 21.411919 ( 0.0000, 0.0000, 0.0000) 41 O 4.451476 7.745359 24.771518 ( 0.0000, 0.0000, 0.0000) 42 O 1.938169 7.742623 24.767904 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000026 -0.006867 21.397758 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196485 1.552801 21.497673 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193136 -0.034155 24.940924 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002930 1.551319 24.708384 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000236 3.112742 21.397757 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196634 4.629754 21.452970 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196441 3.137232 24.942141 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000154 4.607135 24.613386 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000206 6.215713 21.418513 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196852 7.802658 21.452825 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000193 7.821889 24.613888 ( 0.0000, 0.0000, 0.0000) 69 O 3.177997 3.033507 26.632555 ( 0.0000, 0.0000, 0.0000) 70 O 3.180798 0.070907 26.633610 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.196863 6.214521 24.505685 ( 0.0000, 0.0000, 1.1000) 72 O 1.981345 1.552707 24.660076 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:33:20 -1.66 +inf -521.631816 3 1 -1.9581 iter: 2 04:34:14 -1.76 -1.92 -545.875976 4 1 +0.3889 iter: 3 04:35:09 -2.10 -1.40 -519.415418 4 1 -2.4082 iter: 4 04:36:03 -2.90 -2.35 -519.276700 3 1 -2.5933 iter: 5 04:36:58 -3.40 -2.46 -519.135066 3 1 -2.9152 iter: 6 04:37:53 -3.40 -2.64 -519.072504 3 1 -3.1289 iter: 7 04:38:48 -4.11 -2.76 -519.063854 3 1 -3.1777 iter: 8 04:39:42 -3.82 -2.91 -519.080201 2 1 -3.5567 iter: 9 04:40:37 -4.02 -2.92 -519.082904 2 1 -3.5535 iter: 10 04:41:32 -3.95 -3.02 -519.087338 2 1 -3.5400 iter: 11 04:42:27 -4.63 -3.08 -519.087664 2 1 -3.5505 iter: 12 04:43:21 -4.71 -3.12 -519.088646 2 1 -3.5251 iter: 13 04:44:16 -4.63 -3.09 -519.085569 2 1 -3.5239 iter: 14 04:45:11 -4.47 -3.30 -519.084924 2 1 -3.5165 iter: 15 04:46:06 -4.58 -3.44 -519.085266 2 1 -3.4937 iter: 16 04:47:01 -5.21 -3.52 -519.085514 2 1 -3.4688 iter: 17 04:47:56 -5.32 -3.49 -519.085255 2 1 -3.4484 iter: 18 04:48:50 -5.53 -3.61 -519.084847 2 1 -3.4505 iter: 19 04:49:45 -5.61 -3.66 -519.085098 2 1 -3.4354 iter: 20 04:50:40 -5.47 -3.69 -519.085984 2 1 -3.3829 iter: 21 04:51:34 -5.60 -3.67 -519.086533 2 1 -3.3475 iter: 22 04:52:29 -5.19 -3.64 -519.088289 2 1 -3.2274 iter: 23 04:53:24 -5.19 -3.57 -519.089161 2 1 -3.1815 iter: 24 04:54:19 -5.66 -3.55 -519.089531 2 1 -3.1835 iter: 25 04:55:14 -6.03 -3.53 -519.089085 2 1 -3.1851 iter: 26 04:56:08 -5.60 -3.59 -519.088576 2 1 -3.1861 iter: 27 04:57:03 -5.90 -3.70 -519.088340 2 1 -3.1904 iter: 28 04:57:58 -5.67 -3.76 -519.087962 2 1 -3.2058 iter: 29 04:58:52 -5.92 -3.91 -519.088080 2 1 -3.2189 iter: 30 04:59:47 -6.40 -3.91 -519.087872 2 1 -3.2188 iter: 31 05:00:41 -6.48 -4.02 -519.087873 2 1 -3.2262 Converged after 31 iterations. Dipole moment: (-56.558779, -50.783458, -0.192300) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -3.215515) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010313) 1 O ( 0.000000, 0.000000, -0.027667) 2 O ( 0.000000, 0.000000, 0.024408) 3 O ( 0.000000, 0.000000, 0.024403) 4 O ( 0.000000, 0.000000, 0.017597) 5 O ( 0.000000, 0.000000, -0.007085) 6 O ( 0.000000, 0.000000, -0.000274) 7 O ( 0.000000, 0.000000, -0.000223) 8 O ( 0.000000, 0.000000, 0.004363) 9 O ( 0.000000, 0.000000, 0.007256) 10 O ( 0.000000, 0.000000, 0.001437) 11 O ( 0.000000, 0.000000, 0.001477) 12 O ( 0.000000, 0.000000, -0.162713) 13 O ( 0.000000, 0.000000, -0.020689) 14 O ( 0.000000, 0.000000, 0.010338) 15 O ( 0.000000, 0.000000, -0.027652) 16 O ( 0.000000, 0.000000, 0.025251) 17 O ( 0.000000, 0.000000, 0.025252) 18 O ( 0.000000, 0.000000, 0.017520) 19 O ( 0.000000, 0.000000, -0.007068) 20 O ( 0.000000, 0.000000, 0.000753) 21 O ( 0.000000, 0.000000, 0.000770) 22 O ( 0.000000, 0.000000, 0.004370) 23 O ( 0.000000, 0.000000, 0.007478) 24 O ( 0.000000, 0.000000, -0.001121) 25 O ( 0.000000, 0.000000, -0.001165) 26 O ( 0.000000, 0.000000, -0.162403) 27 O ( 0.000000, 0.000000, -0.031611) 28 O ( 0.000000, 0.000000, -0.031117) 29 O ( 0.000000, 0.000000, 0.019672) 30 O ( 0.000000, 0.000000, -0.023134) 31 O ( 0.000000, 0.000000, 0.025239) 32 O ( 0.000000, 0.000000, 0.025231) 33 O ( 0.000000, 0.000000, 0.011372) 34 O ( 0.000000, 0.000000, -0.003670) 35 O ( 0.000000, 0.000000, 0.000753) 36 O ( 0.000000, 0.000000, 0.000787) 37 O ( 0.000000, 0.000000, -0.000197) 38 O ( 0.000000, 0.000000, -0.033749) 39 O ( 0.000000, 0.000000, -0.001094) 40 O ( 0.000000, 0.000000, -0.001122) 41 O ( 0.000000, 0.000000, -0.031904) 42 O ( 0.000000, 0.000000, -0.031524) 43 O ( 0.000000, 0.000000, -0.162914) 44 O ( 0.000000, 0.000000, -0.162854) 45 O ( 0.000000, 0.000000, -0.160383) 46 Ru ( 0.000000, 0.000000, 0.338071) 47 Ru ( 0.000000, 0.000000, -0.675969) 48 Ru ( 0.000000, 0.000000, 0.082502) 49 Ru ( 0.000000, 0.000000, -0.090212) 50 Ru ( 0.000000, 0.000000, 0.097770) 51 Ru ( 0.000000, 0.000000, 0.007968) 52 Ru ( 0.000000, 0.000000, 0.045547) 53 Ru ( 0.000000, 0.000000, -1.169638) 54 Ru ( 0.000000, 0.000000, 0.338368) 55 Ru ( 0.000000, 0.000000, -0.636336) 56 Ru ( 0.000000, 0.000000, 0.081935) 57 Ru ( 0.000000, 0.000000, -0.014515) 58 Ru ( 0.000000, 0.000000, 0.096975) 59 Ru ( 0.000000, 0.000000, 0.199048) 60 Ru ( 0.000000, 0.000000, 0.043842) 61 Ru ( 0.000000, 0.000000, 0.266650) 62 Ru ( 0.000000, 0.000000, 0.364330) 63 Ru ( 0.000000, 0.000000, -0.637608) 64 Ru ( 0.000000, 0.000000, 0.062254) 65 Ru ( 0.000000, 0.000000, -0.014670) 66 Ru ( 0.000000, 0.000000, -0.177983) 67 Ru ( 0.000000, 0.000000, 0.198710) 68 Ru ( 0.000000, 0.000000, 0.265014) 69 O ( 0.000000, 0.000000, 0.037143) 70 O ( 0.000000, 0.000000, 0.038568) 71 Ni ( 0.000000, 0.000000, -1.159965) 72 O ( 0.000000, 0.000000, -0.020766) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +392.125844 Potential: -551.054111 External: +0.000000 XC: -382.856139 Entropy (-ST): -0.317572 Local: +22.855319 -------------------------- Free energy: -519.246659 Extrapolated: -519.087873 Dipole-layer corrected work functions: 5.637146, 6.220567 eV Spin contamination: 3.233532 electrons Fermi level: -5.92886 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.89959 0.11924 -6.10788 0.32430 0 338 -5.86619 0.07404 -6.06786 0.31386 0 339 -5.79947 0.02331 -5.99092 0.25860 0 340 -5.78413 0.01747 -5.95578 0.21049 1 337 -5.94479 0.19299 -6.10388 0.32357 1 338 -5.87061 0.07926 -6.03725 0.29911 1 339 -5.78391 0.01740 -5.99628 0.26462 1 340 -5.73449 0.00670 -5.89440 0.11141 No gap Forces in eV/Ang: 0 O 0.00044 -0.03398 -0.32184 1 O 0.00044 -0.02631 0.43483 2 O -0.46182 -0.00011 -0.67971 3 O 0.46185 -0.00002 -0.67979 4 O -0.00473 0.00921 -0.01114 5 O 0.00161 0.15926 0.21288 6 O 0.02861 -0.00070 -0.07507 7 O -0.02932 -0.00078 -0.07608 8 O 0.00720 0.01093 -0.00522 9 O -0.00732 0.00781 0.04402 10 O 0.02984 -0.00041 0.01689 11 O -0.01753 -0.00287 0.01522 12 O -0.00235 -0.00893 0.01060 13 O -0.03427 0.01925 0.00126 14 O 0.00047 0.03152 -0.32184 15 O 0.00047 0.02798 0.43408 16 O -0.46530 -0.01636 -0.68407 17 O 0.46538 -0.01630 -0.68402 18 O -0.00526 -0.01136 -0.00666 19 O 0.00147 -0.17002 0.21382 20 O -0.02917 0.01324 -0.07425 21 O 0.02816 0.01311 -0.07524 22 O 0.00847 -0.00727 0.00900 23 O -0.00932 -0.00770 0.03755 24 O -0.02027 -0.00838 0.01284 25 O 0.03228 -0.00440 0.01789 26 O -0.00169 -0.01151 -0.00247 27 O 0.00053 -0.01481 0.01936 28 O 0.01513 -0.03307 0.00956 29 O 0.00002 -0.00019 -0.34397 30 O 0.00036 -0.00030 0.35522 31 O -0.46527 0.01630 -0.68399 32 O 0.46547 0.01636 -0.68388 33 O -0.00591 -0.00088 0.01961 34 O 0.00180 -0.00480 0.17385 35 O -0.02919 -0.01511 -0.07403 36 O 0.02799 -0.01493 -0.07522 37 O -0.00656 -0.00120 0.00553 38 O 0.00162 0.00210 0.05017 39 O -0.02866 0.00651 0.01436 40 O 0.03864 0.00393 0.02071 41 O 0.00506 0.01089 0.02681 42 O 0.01560 0.03902 0.01642 43 O 0.00007 0.00565 1.61172 44 O 0.00020 -0.00566 1.61239 45 O -0.00007 0.00055 1.65254 46 Ru 0.00006 -0.01408 1.62022 47 Ru -0.00037 -0.00007 -2.54313 48 Ru -0.00247 0.06732 0.44931 49 Ru 0.00039 0.00183 -0.37515 50 Ru -0.01290 -0.04755 -0.00962 51 Ru 0.00527 0.00208 -0.01747 52 Ru 0.03075 -0.06177 0.02990 53 Ru 0.02909 0.01747 0.05121 54 Ru -0.00000 0.01382 1.61992 55 Ru -0.00038 0.00437 -2.50239 56 Ru -0.00290 -0.07320 0.45040 57 Ru 0.00096 0.07604 -0.37115 58 Ru -0.00849 0.03245 -0.01350 59 Ru 0.00713 0.01039 -0.01957 60 Ru -0.01573 0.05457 -0.02806 61 Ru -0.01097 -0.02124 -0.00302 62 Ru 0.00007 0.00032 1.63195 63 Ru -0.00045 -0.00452 -2.50383 64 Ru -0.00197 -0.00183 0.46383 65 Ru 0.00098 -0.07389 -0.37068 66 Ru -0.01391 0.00753 -0.02756 67 Ru 0.00640 -0.02119 -0.01711 68 Ru -0.03529 0.00676 -0.00391 69 O 0.02540 0.00897 0.02954 70 O 0.02348 -0.02014 -0.04910 71 Ni 0.00753 -0.00113 -0.01269 72 O -0.00236 -0.01206 0.02600 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ORu O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196617 0.001886 20.173987 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.001533 -0.006189 23.347121 ( 0.0000, 0.0000, 0.0000) 9 O 3.197979 -0.025310 22.768075 ( 0.0000, 0.0000, 0.0000) 10 O 1.251722 1.551771 21.420834 ( 0.0000, 0.0000, 0.0000) 11 O 5.142186 1.551861 21.420284 ( 0.0000, 0.0000, 0.0000) 12 O -0.001217 0.038125 25.797783 ( 0.0000, 0.0000, 0.0000) 13 O 4.410750 1.552221 24.672352 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196526 3.104508 20.174159 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001614 3.109484 23.346616 ( 0.0000, 0.0000, 0.0000) 23 O 3.198555 3.130623 22.767784 ( 0.0000, 0.0000, 0.0000) 24 O 1.237843 4.666420 21.412882 ( 0.0000, 0.0000, 0.0000) 25 O 5.156392 4.666806 21.412761 ( 0.0000, 0.0000, 0.0000) 26 O -0.001226 3.064336 25.798167 ( 0.0000, 0.0000, 0.0000) 27 O 4.452379 4.681855 24.770684 ( 0.0000, 0.0000, 0.0000) 28 O 1.939971 4.687491 24.767667 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196361 6.216366 20.173356 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002294 6.214967 23.401677 ( 0.0000, 0.0000, 0.0000) 38 O 3.196233 6.215921 22.571154 ( 0.0000, 0.0000, 0.0000) 39 O 1.237937 7.765079 21.413096 ( 0.0000, 0.0000, 0.0000) 40 O 5.156510 7.764828 21.412669 ( 0.0000, 0.0000, 0.0000) 41 O 4.451090 7.745120 24.771898 ( 0.0000, 0.0000, 0.0000) 42 O 1.939143 7.743239 24.768640 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000247 -0.007622 21.397908 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196436 1.552837 21.498076 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193675 -0.034971 24.941698 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002502 1.551492 24.708620 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000431 3.113246 21.397870 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196655 4.630107 21.453332 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196102 3.138055 24.942303 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000109 4.606659 24.613906 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000446 6.215788 21.418771 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196876 7.802093 21.453219 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000711 7.822213 24.614401 ( 0.0000, 0.0000, 0.0000) 69 O 3.177645 3.033003 26.633111 ( 0.0000, 0.0000, 0.0000) 70 O 3.181011 0.071280 26.633032 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.196840 6.214678 24.505910 ( 0.0000, 0.0000, 1.1000) 72 O 1.981118 1.552114 24.659505 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:03:05 -3.59 +inf -519.454783 3 1 -2.7252 iter: 2 05:04:00 -2.84 -2.34 -522.238869 3 1 -2.7288 iter: 3 05:04:55 -3.00 -1.79 -519.097348 3 1 -3.1564 iter: 4 05:05:49 -3.82 -3.10 -519.098249 3 1 -3.2094 iter: 5 05:06:44 -4.32 -3.12 -519.091579 2 1 -3.2984 iter: 6 05:07:39 -4.57 -3.35 -519.087272 3 1 -3.3374 iter: 7 05:08:33 -5.42 -3.75 -519.087222 2 1 -3.3279 iter: 8 05:09:28 -5.44 -3.86 -519.087260 2 1 -3.3193 iter: 9 05:10:23 -5.59 -3.97 -519.087591 2 1 -3.3110 iter: 10 05:11:18 -5.79 -4.04 -519.087610 2 1 -3.3021 iter: 11 05:12:13 -6.41 -4.11 -519.087671 2 1 -3.3014 Converged after 11 iterations. Dipole moment: (-56.506989, -50.777931, -0.193284) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -3.304490) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009545) 1 O ( 0.000000, 0.000000, -0.027706) 2 O ( 0.000000, 0.000000, 0.021994) 3 O ( 0.000000, 0.000000, 0.021985) 4 O ( 0.000000, 0.000000, 0.017525) 5 O ( 0.000000, 0.000000, -0.006530) 6 O ( 0.000000, 0.000000, -0.000469) 7 O ( 0.000000, 0.000000, -0.000415) 8 O ( 0.000000, 0.000000, 0.004002) 9 O ( 0.000000, 0.000000, 0.007785) 10 O ( 0.000000, 0.000000, 0.001371) 11 O ( 0.000000, 0.000000, 0.001421) 12 O ( 0.000000, 0.000000, -0.162010) 13 O ( 0.000000, 0.000000, -0.020521) 14 O ( 0.000000, 0.000000, 0.009520) 15 O ( 0.000000, 0.000000, -0.027700) 16 O ( 0.000000, 0.000000, 0.022758) 17 O ( 0.000000, 0.000000, 0.022758) 18 O ( 0.000000, 0.000000, 0.017407) 19 O ( 0.000000, 0.000000, -0.006507) 20 O ( 0.000000, 0.000000, 0.000622) 21 O ( 0.000000, 0.000000, 0.000644) 22 O ( 0.000000, 0.000000, 0.003913) 23 O ( 0.000000, 0.000000, 0.007744) 24 O ( 0.000000, 0.000000, -0.001098) 25 O ( 0.000000, 0.000000, -0.001138) 26 O ( 0.000000, 0.000000, -0.161948) 27 O ( 0.000000, 0.000000, -0.031217) 28 O ( 0.000000, 0.000000, -0.030779) 29 O ( 0.000000, 0.000000, 0.018314) 30 O ( 0.000000, 0.000000, -0.023347) 31 O ( 0.000000, 0.000000, 0.022763) 32 O ( 0.000000, 0.000000, 0.022750) 33 O ( 0.000000, 0.000000, 0.011491) 34 O ( 0.000000, 0.000000, -0.002960) 35 O ( 0.000000, 0.000000, 0.000612) 36 O ( 0.000000, 0.000000, 0.000647) 37 O ( 0.000000, 0.000000, -0.000460) 38 O ( 0.000000, 0.000000, -0.033517) 39 O ( 0.000000, 0.000000, -0.001086) 40 O ( 0.000000, 0.000000, -0.001106) 41 O ( 0.000000, 0.000000, -0.031283) 42 O ( 0.000000, 0.000000, -0.031009) 43 O ( 0.000000, 0.000000, -0.161149) 44 O ( 0.000000, 0.000000, -0.161171) 45 O ( 0.000000, 0.000000, -0.159522) 46 Ru ( 0.000000, 0.000000, 0.309355) 47 Ru ( 0.000000, 0.000000, -0.660396) 48 Ru ( 0.000000, 0.000000, 0.078128) 49 Ru ( 0.000000, 0.000000, -0.085634) 50 Ru ( 0.000000, 0.000000, 0.095689) 51 Ru ( 0.000000, 0.000000, 0.007497) 52 Ru ( 0.000000, 0.000000, 0.042005) 53 Ru ( 0.000000, 0.000000, -1.167212) 54 Ru ( 0.000000, 0.000000, 0.309290) 55 Ru ( 0.000000, 0.000000, -0.632225) 56 Ru ( 0.000000, 0.000000, 0.077975) 57 Ru ( 0.000000, 0.000000, -0.011336) 58 Ru ( 0.000000, 0.000000, 0.095186) 59 Ru ( 0.000000, 0.000000, 0.200289) 60 Ru ( 0.000000, 0.000000, 0.041954) 61 Ru ( 0.000000, 0.000000, 0.268597) 62 Ru ( 0.000000, 0.000000, 0.330804) 63 Ru ( 0.000000, 0.000000, -0.632168) 64 Ru ( 0.000000, 0.000000, 0.059249) 65 Ru ( 0.000000, 0.000000, -0.011461) 66 Ru ( 0.000000, 0.000000, -0.177360) 67 Ru ( 0.000000, 0.000000, 0.201713) 68 Ru ( 0.000000, 0.000000, 0.267400) 69 O ( 0.000000, 0.000000, 0.035523) 70 O ( 0.000000, 0.000000, 0.035665) 71 Ni ( 0.000000, 0.000000, -1.162695) 72 O ( 0.000000, 0.000000, -0.020740) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +392.800090 Potential: -551.716764 External: +0.000000 XC: -382.868727 Entropy (-ST): -0.318807 Local: +22.857134 -------------------------- Free energy: -519.247074 Extrapolated: -519.087671 Dipole-layer corrected work functions: 5.633462, 6.219870 eV Spin contamination: 3.095675 electrons Fermi level: -5.92667 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.89028 0.10857 -6.10502 0.32418 0 338 -5.86435 0.07445 -6.06666 0.31422 0 339 -5.79541 0.02251 -5.99232 0.26268 0 340 -5.78148 0.01732 -5.95310 0.20972 1 337 -5.94002 0.18878 -6.10220 0.32366 1 338 -5.86654 0.07700 -6.03610 0.29975 1 339 -5.78199 0.01749 -5.99518 0.26581 1 340 -5.73100 0.00653 -5.89482 0.11532 No gap Forces in eV/Ang: 0 O -0.00006 -0.03289 -0.31527 1 O 0.00061 -0.02265 0.43439 2 O -0.47635 -0.00001 -0.67289 3 O 0.47646 0.00010 -0.67288 4 O -0.00386 0.02849 -0.00106 5 O 0.00017 0.15849 0.21928 6 O 0.03103 -0.00071 -0.07798 7 O -0.03125 -0.00098 -0.08044 8 O -0.00067 0.02854 -0.00923 9 O -0.00199 0.01529 0.05188 10 O 0.04400 0.00354 0.01468 11 O -0.03041 0.00024 0.01608 12 O -0.00498 -0.03592 0.00657 13 O -0.04083 0.01826 -0.00287 14 O -0.00010 0.03095 -0.31507 15 O 0.00064 0.02353 0.43486 16 O -0.47921 -0.01667 -0.67495 17 O 0.47929 -0.01661 -0.67485 18 O -0.00331 -0.02843 0.00934 19 O -0.00033 -0.16929 0.22265 20 O -0.03467 0.01173 -0.06681 21 O 0.03417 0.01196 -0.06934 22 O 0.00448 -0.02765 0.01414 23 O -0.00757 -0.01596 0.06326 24 O -0.02111 -0.01778 0.01659 25 O 0.03876 -0.01375 0.01921 26 O 0.00024 -0.00454 -0.00330 27 O -0.00014 -0.03142 0.03187 28 O 0.03051 -0.04242 0.02287 29 O -0.00026 -0.00074 -0.33599 30 O 0.00042 0.00047 0.36238 31 O -0.47935 0.01650 -0.67503 32 O 0.47958 0.01656 -0.67491 33 O -0.00528 0.00146 0.03821 34 O 0.00072 -0.00513 0.17686 35 O -0.03468 -0.01359 -0.06747 36 O 0.03391 -0.01360 -0.06990 37 O 0.00178 -0.00261 0.01704 38 O -0.00270 0.00865 0.04364 39 O -0.03193 0.01564 0.01724 40 O 0.04868 0.01514 0.02033 41 O 0.00847 0.02163 0.02694 42 O 0.03807 0.03952 0.01980 43 O 0.00004 0.00323 1.60861 44 O 0.00020 -0.00305 1.60866 45 O -0.00005 0.00037 1.64385 46 Ru 0.00007 -0.01922 1.64114 47 Ru -0.00045 -0.00013 -2.52188 48 Ru -0.00184 0.06613 0.45506 49 Ru -0.00045 0.00112 -0.35581 50 Ru -0.01022 -0.02287 -0.00560 51 Ru 0.00560 -0.00030 -0.02115 52 Ru 0.01123 -0.03013 0.01986 53 Ru 0.02693 0.01247 0.02799 54 Ru -0.00002 0.01929 1.64090 55 Ru -0.00044 0.00451 -2.49478 56 Ru -0.00211 -0.07169 0.45501 57 Ru 0.00021 0.07620 -0.35531 58 Ru -0.00766 0.01312 -0.01116 59 Ru 0.00243 -0.00295 -0.02143 60 Ru -0.00450 0.03275 -0.02288 61 Ru -0.01015 -0.00850 0.01387 62 Ru 0.00009 -0.00004 1.65452 63 Ru -0.00053 -0.00463 -2.49477 64 Ru -0.00174 -0.00154 0.47898 65 Ru 0.00039 -0.07358 -0.35591 66 Ru -0.00667 0.00213 -0.02559 67 Ru 0.00107 -0.00195 -0.01746 68 Ru -0.02626 -0.00116 0.01300 69 O 0.01733 -0.00340 0.03276 70 O 0.02259 -0.00186 -0.04028 71 Ni 0.00580 -0.00237 -0.00554 72 O -0.03958 -0.02003 0.03311 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ORu O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196268 0.003845 20.173063 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.000920 -0.004031 23.346409 ( 0.0000, 0.0000, 0.0000) 9 O 3.197498 -0.024811 22.771765 ( 0.0000, 0.0000, 0.0000) 10 O 1.254477 1.551878 21.422235 ( 0.0000, 0.0000, 0.0000) 11 O 5.140267 1.551828 21.421383 ( 0.0000, 0.0000, 0.0000) 12 O -0.001659 0.036476 25.797391 ( 0.0000, 0.0000, 0.0000) 13 O 4.407041 1.553334 24.673322 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196061 3.102446 20.173403 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000870 3.107598 23.346818 ( 0.0000, 0.0000, 0.0000) 23 O 3.197835 3.130052 22.771574 ( 0.0000, 0.0000, 0.0000) 24 O 1.236358 4.665551 21.414206 ( 0.0000, 0.0000, 0.0000) 25 O 5.159076 4.666319 21.414524 ( 0.0000, 0.0000, 0.0000) 26 O -0.001574 3.063493 25.797179 ( 0.0000, 0.0000, 0.0000) 27 O 4.450808 4.682118 24.770719 ( 0.0000, 0.0000, 0.0000) 28 O 1.943428 4.686606 24.767678 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196045 6.216437 20.172225 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002961 6.215198 23.401013 ( 0.0000, 0.0000, 0.0000) 38 O 3.196455 6.216105 22.574400 ( 0.0000, 0.0000, 0.0000) 39 O 1.235859 7.765959 21.414622 ( 0.0000, 0.0000, 0.0000) 40 O 5.159676 7.765452 21.414661 ( 0.0000, 0.0000, 0.0000) 41 O 4.450106 7.744339 24.772661 ( 0.0000, 0.0000, 0.0000) 42 O 1.942156 7.745335 24.769563 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001048 -0.011463 21.398090 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196339 1.552951 21.498772 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195949 -0.038827 24.943197 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000753 1.552406 24.710737 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000940 3.115993 21.397969 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196761 4.631763 21.454047 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194951 3.141167 24.941020 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.001050 4.604559 24.614515 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001446 6.216217 21.418854 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196974 7.799630 21.454101 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.002808 7.823829 24.615063 ( 0.0000, 0.0000, 0.0000) 69 O 3.178695 3.033113 26.634837 ( 0.0000, 0.0000, 0.0000) 70 O 3.182584 0.070669 26.629640 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197110 6.214881 24.505674 ( 0.0000, 0.0000, 1.1000) 72 O 1.980848 1.551139 24.658383 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:14:37 -2.90 +inf -519.530940 4 1 -2.6175 iter: 2 05:15:31 -2.66 -2.30 -523.127858 3 1 -2.5014 iter: 3 05:16:25 -2.89 -1.74 -519.100208 3 1 -3.1572 iter: 4 05:17:20 -3.71 -2.99 -519.098266 2 1 -3.2201 iter: 5 05:18:15 -4.13 -3.05 -519.085749 2 1 -3.3252 iter: 6 05:19:09 -4.38 -3.38 -519.084859 2 1 -3.3579 iter: 7 05:20:04 -4.81 -3.51 -519.085335 2 1 -3.3520 iter: 8 05:20:59 -5.07 -3.52 -519.084139 2 1 -3.3496 iter: 9 05:21:53 -5.42 -3.65 -519.083933 2 1 -3.3436 iter: 10 05:22:48 -5.65 -3.75 -519.084050 2 1 -3.3327 iter: 11 05:23:43 -5.77 -3.80 -519.084258 2 1 -3.3145 iter: 12 05:24:38 -6.01 -3.82 -519.084505 2 1 -3.3007 iter: 13 05:25:33 -6.39 -3.86 -519.084467 2 1 -3.2989 iter: 14 05:26:28 -6.14 -3.86 -519.084551 2 1 -3.2953 iter: 15 05:27:22 -5.87 -3.96 -519.084660 2 1 -3.2881 iter: 16 05:28:17 -5.96 -4.04 -519.085066 2 1 -3.2778 iter: 17 05:29:12 -6.38 -3.96 -519.084623 2 1 -3.2848 iter: 18 05:30:06 -6.59 -4.16 -519.084613 2 1 -3.2836 Converged after 18 iterations. Dipole moment: (-56.355598, -50.541704, -0.191885) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -3.287799) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009696) 1 O ( 0.000000, 0.000000, -0.027781) 2 O ( 0.000000, 0.000000, 0.022278) 3 O ( 0.000000, 0.000000, 0.022251) 4 O ( 0.000000, 0.000000, 0.017536) 5 O ( 0.000000, 0.000000, -0.006726) 6 O ( 0.000000, 0.000000, -0.000478) 7 O ( 0.000000, 0.000000, -0.000405) 8 O ( 0.000000, 0.000000, 0.004329) 9 O ( 0.000000, 0.000000, 0.008154) 10 O ( 0.000000, 0.000000, 0.001337) 11 O ( 0.000000, 0.000000, 0.001417) 12 O ( 0.000000, 0.000000, -0.159469) 13 O ( 0.000000, 0.000000, -0.020506) 14 O ( 0.000000, 0.000000, 0.009637) 15 O ( 0.000000, 0.000000, -0.027735) 16 O ( 0.000000, 0.000000, 0.023093) 17 O ( 0.000000, 0.000000, 0.023086) 18 O ( 0.000000, 0.000000, 0.017383) 19 O ( 0.000000, 0.000000, -0.006657) 20 O ( 0.000000, 0.000000, 0.000643) 21 O ( 0.000000, 0.000000, 0.000685) 22 O ( 0.000000, 0.000000, 0.003852) 23 O ( 0.000000, 0.000000, 0.007671) 24 O ( 0.000000, 0.000000, -0.000922) 25 O ( 0.000000, 0.000000, -0.000969) 26 O ( 0.000000, 0.000000, -0.160306) 27 O ( 0.000000, 0.000000, -0.031454) 28 O ( 0.000000, 0.000000, -0.031377) 29 O ( 0.000000, 0.000000, 0.018555) 30 O ( 0.000000, 0.000000, -0.023489) 31 O ( 0.000000, 0.000000, 0.023117) 32 O ( 0.000000, 0.000000, 0.023095) 33 O ( 0.000000, 0.000000, 0.011524) 34 O ( 0.000000, 0.000000, -0.003005) 35 O ( 0.000000, 0.000000, 0.000619) 36 O ( 0.000000, 0.000000, 0.000660) 37 O ( 0.000000, 0.000000, -0.000448) 38 O ( 0.000000, 0.000000, -0.033870) 39 O ( 0.000000, 0.000000, -0.000960) 40 O ( 0.000000, 0.000000, -0.000986) 41 O ( 0.000000, 0.000000, -0.031124) 42 O ( 0.000000, 0.000000, -0.031309) 43 O ( 0.000000, 0.000000, -0.161080) 44 O ( 0.000000, 0.000000, -0.161000) 45 O ( 0.000000, 0.000000, -0.159087) 46 Ru ( 0.000000, 0.000000, 0.311631) 47 Ru ( 0.000000, 0.000000, -0.661675) 48 Ru ( 0.000000, 0.000000, 0.078468) 49 Ru ( 0.000000, 0.000000, -0.084770) 50 Ru ( 0.000000, 0.000000, 0.095570) 51 Ru ( 0.000000, 0.000000, 0.010866) 52 Ru ( 0.000000, 0.000000, 0.037967) 53 Ru ( 0.000000, 0.000000, -1.166187) 54 Ru ( 0.000000, 0.000000, 0.311015) 55 Ru ( 0.000000, 0.000000, -0.631087) 56 Ru ( 0.000000, 0.000000, 0.078967) 57 Ru ( 0.000000, 0.000000, -0.011646) 58 Ru ( 0.000000, 0.000000, 0.095577) 59 Ru ( 0.000000, 0.000000, 0.196798) 60 Ru ( 0.000000, 0.000000, 0.040137) 61 Ru ( 0.000000, 0.000000, 0.272125) 62 Ru ( 0.000000, 0.000000, 0.335645) 63 Ru ( 0.000000, 0.000000, -0.631284) 64 Ru ( 0.000000, 0.000000, 0.058106) 65 Ru ( 0.000000, 0.000000, -0.011636) 66 Ru ( 0.000000, 0.000000, -0.174880) 67 Ru ( 0.000000, 0.000000, 0.200535) 68 Ru ( 0.000000, 0.000000, 0.269712) 69 O ( 0.000000, 0.000000, 0.035444) 70 O ( 0.000000, 0.000000, 0.033223) 71 Ni ( 0.000000, 0.000000, -1.163578) 72 O ( 0.000000, 0.000000, -0.021494) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +392.511703 Potential: -551.411759 External: +0.000000 XC: -382.878032 Entropy (-ST): -0.318510 Local: +22.852730 -------------------------- Free energy: -519.243868 Extrapolated: -519.084613 Dipole-layer corrected work functions: 5.632442, 6.214605 eV Spin contamination: 3.101935 electrons Fermi level: -5.92352 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.88874 0.11092 -6.10204 0.32421 0 338 -5.86097 0.07417 -6.06352 0.31422 0 339 -5.78887 0.02113 -5.98909 0.26258 0 340 -5.77919 0.01761 -5.94805 0.20675 1 337 -5.93762 0.19001 -6.09974 0.32379 1 338 -5.86320 0.07678 -6.03304 0.29979 1 339 -5.77952 0.01772 -5.99104 0.26472 1 340 -5.72682 0.00640 -5.89145 0.11497 No gap Forces in eV/Ang: 0 O -0.00019 -0.03059 -0.31490 1 O 0.00080 -0.02522 0.42689 2 O -0.47075 -0.00017 -0.67399 3 O 0.47102 -0.00009 -0.67406 4 O 0.00519 -0.05102 0.03440 5 O -0.00265 0.15137 0.22533 6 O 0.03569 -0.00057 -0.08489 7 O -0.03602 -0.00087 -0.08915 8 O -0.01583 -0.02016 0.02676 9 O 0.01619 -0.02042 -0.04793 10 O -0.07474 -0.00840 -0.01169 11 O 0.04650 -0.00822 -0.00286 12 O -0.00505 0.03554 0.03980 13 O 0.10404 -0.01776 -0.01064 14 O -0.00029 0.02904 -0.31453 15 O 0.00087 0.02619 0.42714 16 O -0.47455 -0.01657 -0.67722 17 O 0.47453 -0.01661 -0.67706 18 O 0.00825 0.04496 0.03306 19 O -0.00268 -0.16399 0.22749 20 O -0.03296 0.00899 -0.06463 21 O 0.03235 0.00917 -0.06962 22 O -0.00599 0.01595 0.00589 23 O 0.00598 0.01661 -0.04396 24 O 0.04828 0.03296 -0.01825 25 O -0.08702 0.02228 -0.02690 26 O 0.00400 0.00958 0.07040 27 O 0.05234 -0.00643 0.02394 28 O -0.09263 0.00434 0.00100 29 O -0.00010 -0.00141 -0.33737 30 O 0.00065 0.00037 0.35502 31 O -0.47437 0.01663 -0.67728 32 O 0.47450 0.01673 -0.67716 33 O 0.00419 -0.00408 0.07728 34 O -0.00232 -0.00338 0.18068 35 O -0.03279 -0.01095 -0.06545 36 O 0.03215 -0.01088 -0.07019 37 O 0.00937 -0.00819 0.04442 38 O 0.00262 -0.00398 -0.02190 39 O 0.06546 -0.04020 -0.02309 40 O -0.10337 -0.03115 -0.02830 41 O 0.03821 0.00809 0.02101 42 O -0.06593 -0.02992 -0.00338 43 O 0.00024 0.00310 1.61859 44 O 0.00023 -0.00262 1.61863 45 O -0.00000 0.00012 1.65602 46 Ru 0.00001 -0.01702 1.64293 47 Ru -0.00062 -0.00026 -2.52691 48 Ru -0.00202 0.06748 0.45380 49 Ru 0.00027 0.00122 -0.35649 50 Ru 0.02278 0.22553 0.00570 51 Ru 0.01282 -0.01099 0.02796 52 Ru -0.04648 0.10111 -0.16441 53 Ru -0.05571 -0.06541 -0.02712 54 Ru -0.00008 0.01708 1.64311 55 Ru -0.00049 0.00335 -2.49886 56 Ru -0.00224 -0.07238 0.45400 57 Ru 0.00091 0.07544 -0.36575 58 Ru 0.01545 -0.18591 0.00511 59 Ru 0.00407 -0.09289 -0.01080 60 Ru -0.00205 -0.08672 0.13991 61 Ru 0.03041 0.07165 0.00483 62 Ru 0.00004 -0.00010 1.65518 63 Ru -0.00061 -0.00347 -2.49870 64 Ru -0.00166 -0.00185 0.46251 65 Ru 0.00087 -0.07250 -0.36682 66 Ru 0.04451 -0.02717 -0.01007 67 Ru -0.00165 0.12048 -0.01139 68 Ru 0.06391 -0.04732 -0.00788 69 O 0.01636 0.01692 -0.11632 70 O 0.01613 0.00166 0.18337 71 Ni -0.01262 -0.00601 0.01889 72 O 0.01105 0.00060 0.07338 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ORu O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196463 0.002677 20.173960 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.001386 -0.005705 23.347113 ( 0.0000, 0.0000, 0.0000) 9 O 3.197864 -0.025124 22.769769 ( 0.0000, 0.0000, 0.0000) 10 O 1.252861 1.551819 21.421564 ( 0.0000, 0.0000, 0.0000) 11 O 5.141408 1.551806 21.420967 ( 0.0000, 0.0000, 0.0000) 12 O -0.001386 0.037166 25.798283 ( 0.0000, 0.0000, 0.0000) 13 O 4.409589 1.552718 24.672796 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196372 3.103667 20.174346 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001395 3.108981 23.347149 ( 0.0000, 0.0000, 0.0000) 23 O 3.198337 3.130388 22.769779 ( 0.0000, 0.0000, 0.0000) 24 O 1.237318 4.666028 21.413405 ( 0.0000, 0.0000, 0.0000) 25 O 5.157326 4.666549 21.413360 ( 0.0000, 0.0000, 0.0000) 26 O -0.001307 3.064159 25.798422 ( 0.0000, 0.0000, 0.0000) 27 O 4.452149 4.681218 24.771566 ( 0.0000, 0.0000, 0.0000) 28 O 1.941085 4.686442 24.768149 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196197 6.216345 20.174339 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002445 6.214872 23.402254 ( 0.0000, 0.0000, 0.0000) 38 O 3.196241 6.216067 22.572560 ( 0.0000, 0.0000, 0.0000) 39 O 1.237151 7.765374 21.413644 ( 0.0000, 0.0000, 0.0000) 40 O 5.157678 7.765086 21.413320 ( 0.0000, 0.0000, 0.0000) 41 O 4.451027 7.745376 24.772881 ( 0.0000, 0.0000, 0.0000) 42 O 1.940351 7.744285 24.769247 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000420 -0.008089 21.398214 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196546 1.552803 21.498365 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193985 -0.035756 24.942190 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002012 1.551609 24.709445 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000557 3.113458 21.398096 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196645 4.630216 21.453320 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195987 3.138671 24.942757 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000266 4.606496 24.614373 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000576 6.215778 21.418654 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196836 7.801803 21.453322 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.001283 7.822250 24.614912 ( 0.0000, 0.0000, 0.0000) 69 O 3.178334 3.033333 26.634043 ( 0.0000, 0.0000, 0.0000) 70 O 3.181667 0.070649 26.632603 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197004 6.214571 24.505836 ( 0.0000, 0.0000, 1.1000) 72 O 1.980348 1.551553 24.660895 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:32:30 -3.18 +inf -519.099891 2 1 -3.2461 iter: 2 05:33:24 -3.98 -3.08 -519.114947 3 1 -3.3046 iter: 3 05:34:19 -4.42 -2.95 -519.091550 2 1 -3.2659 iter: 4 05:35:14 -4.91 -3.35 -519.088678 2 1 -3.2808 iter: 5 05:36:08 -5.10 -3.61 -519.088149 2 1 -3.2836 iter: 6 05:37:03 -5.62 -3.71 -519.088443 2 1 -3.2885 iter: 7 05:37:57 -6.04 -3.66 -519.088090 2 1 -3.2825 iter: 8 05:38:52 -6.17 -3.74 -519.088065 2 1 -3.2838 iter: 9 05:39:47 -6.21 -3.84 -519.088046 2 1 -3.2824 iter: 10 05:40:41 -6.19 -3.88 -519.088176 2 1 -3.2791 iter: 11 05:41:36 -6.19 -3.89 -519.088172 2 1 -3.2707 iter: 12 05:42:30 -6.31 -3.81 -519.088071 2 1 -3.2736 iter: 13 05:43:25 -6.17 -4.05 -519.088053 2 1 -3.2713 Converged after 13 iterations. Dipole moment: (-56.476873, -50.724466, -0.193842) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -3.274297) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009725) 1 O ( 0.000000, 0.000000, -0.027706) 2 O ( 0.000000, 0.000000, 0.022730) 3 O ( 0.000000, 0.000000, 0.022713) 4 O ( 0.000000, 0.000000, 0.017533) 5 O ( 0.000000, 0.000000, -0.006737) 6 O ( 0.000000, 0.000000, -0.000421) 7 O ( 0.000000, 0.000000, -0.000362) 8 O ( 0.000000, 0.000000, 0.004205) 9 O ( 0.000000, 0.000000, 0.007654) 10 O ( 0.000000, 0.000000, 0.001355) 11 O ( 0.000000, 0.000000, 0.001420) 12 O ( 0.000000, 0.000000, -0.161187) 13 O ( 0.000000, 0.000000, -0.020630) 14 O ( 0.000000, 0.000000, 0.009739) 15 O ( 0.000000, 0.000000, -0.027703) 16 O ( 0.000000, 0.000000, 0.023551) 17 O ( 0.000000, 0.000000, 0.023552) 18 O ( 0.000000, 0.000000, 0.017430) 19 O ( 0.000000, 0.000000, -0.006702) 20 O ( 0.000000, 0.000000, 0.000673) 21 O ( 0.000000, 0.000000, 0.000698) 22 O ( 0.000000, 0.000000, 0.004072) 23 O ( 0.000000, 0.000000, 0.007683) 24 O ( 0.000000, 0.000000, -0.001098) 25 O ( 0.000000, 0.000000, -0.001136) 26 O ( 0.000000, 0.000000, -0.162017) 27 O ( 0.000000, 0.000000, -0.031401) 28 O ( 0.000000, 0.000000, -0.031114) 29 O ( 0.000000, 0.000000, 0.018623) 30 O ( 0.000000, 0.000000, -0.023338) 31 O ( 0.000000, 0.000000, 0.023529) 32 O ( 0.000000, 0.000000, 0.023515) 33 O ( 0.000000, 0.000000, 0.011607) 34 O ( 0.000000, 0.000000, -0.003208) 35 O ( 0.000000, 0.000000, 0.000657) 36 O ( 0.000000, 0.000000, 0.000694) 37 O ( 0.000000, 0.000000, -0.000330) 38 O ( 0.000000, 0.000000, -0.033852) 39 O ( 0.000000, 0.000000, -0.001069) 40 O ( 0.000000, 0.000000, -0.001086) 41 O ( 0.000000, 0.000000, -0.031603) 42 O ( 0.000000, 0.000000, -0.031552) 43 O ( 0.000000, 0.000000, -0.161613) 44 O ( 0.000000, 0.000000, -0.161662) 45 O ( 0.000000, 0.000000, -0.159887) 46 Ru ( 0.000000, 0.000000, 0.318083) 47 Ru ( 0.000000, 0.000000, -0.663722) 48 Ru ( 0.000000, 0.000000, 0.079436) 49 Ru ( 0.000000, 0.000000, -0.087616) 50 Ru ( 0.000000, 0.000000, 0.097118) 51 Ru ( 0.000000, 0.000000, 0.009168) 52 Ru ( 0.000000, 0.000000, 0.042785) 53 Ru ( 0.000000, 0.000000, -1.167162) 54 Ru ( 0.000000, 0.000000, 0.318686) 55 Ru ( 0.000000, 0.000000, -0.634504) 56 Ru ( 0.000000, 0.000000, 0.079462) 57 Ru ( 0.000000, 0.000000, -0.012721) 58 Ru ( 0.000000, 0.000000, 0.096006) 59 Ru ( 0.000000, 0.000000, 0.199625) 60 Ru ( 0.000000, 0.000000, 0.041603) 61 Ru ( 0.000000, 0.000000, 0.269760) 62 Ru ( 0.000000, 0.000000, 0.341753) 63 Ru ( 0.000000, 0.000000, -0.634360) 64 Ru ( 0.000000, 0.000000, 0.060383) 65 Ru ( 0.000000, 0.000000, -0.013105) 66 Ru ( 0.000000, 0.000000, -0.177764) 67 Ru ( 0.000000, 0.000000, 0.201716) 68 Ru ( 0.000000, 0.000000, 0.266143) 69 O ( 0.000000, 0.000000, 0.035765) 70 O ( 0.000000, 0.000000, 0.036437) 71 Ni ( 0.000000, 0.000000, -1.161745) 72 O ( 0.000000, 0.000000, -0.021221) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +392.413390 Potential: -551.350766 External: +0.000000 XC: -382.839919 Entropy (-ST): -0.318429 Local: +22.848457 -------------------------- Free energy: -519.247267 Extrapolated: -519.088053 Dipole-layer corrected work functions: 5.632372, 6.220470 eV Spin contamination: 3.141412 electrons Fermi level: -5.92642 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.89345 0.11363 -6.10465 0.32416 0 338 -5.86359 0.07386 -6.06591 0.31404 0 339 -5.79392 0.02200 -5.99146 0.26199 0 340 -5.78200 0.01758 -5.95243 0.20907 1 337 -5.94101 0.19081 -6.10121 0.32352 1 338 -5.86692 0.07775 -6.03519 0.29934 1 339 -5.78252 0.01775 -5.99372 0.26449 1 340 -5.73038 0.00648 -5.89349 0.11368 No gap Forces in eV/Ang: 0 O 0.00030 -0.03400 -0.31472 1 O 0.00064 -0.02549 0.43101 2 O -0.46909 -0.00009 -0.67427 3 O 0.46921 0.00001 -0.67429 4 O -0.00013 -0.05136 0.02316 5 O -0.00020 0.15685 0.21865 6 O 0.03013 -0.00052 -0.07455 7 O -0.03075 -0.00069 -0.07647 8 O -0.00006 -0.02441 0.02031 9 O 0.00301 -0.01174 -0.04117 10 O -0.07225 -0.01087 -0.00264 11 O 0.05188 -0.00817 0.00026 12 O -0.00286 0.03507 0.04308 13 O 0.06505 -0.00157 -0.01709 14 O 0.00033 0.03230 -0.31498 15 O 0.00068 0.02664 0.43119 16 O -0.47409 -0.01711 -0.67681 17 O 0.47411 -0.01707 -0.67668 18 O 0.00175 0.04267 0.02082 19 O -0.00039 -0.16784 0.21788 20 O -0.03217 0.01127 -0.06607 21 O 0.03128 0.01114 -0.06830 22 O 0.00347 0.02510 0.00459 23 O -0.00162 0.01054 -0.05758 24 O 0.02908 0.03153 -0.01036 25 O -0.06110 0.02050 -0.01361 26 O 0.00417 0.00578 0.05682 27 O 0.03925 -0.00918 0.02506 28 O -0.08674 0.00493 -0.00221 29 O 0.00021 -0.00096 -0.33532 30 O 0.00049 0.00017 0.35607 31 O -0.47401 0.01704 -0.67686 32 O 0.47418 0.01710 -0.67673 33 O -0.00208 -0.00454 0.04834 34 O 0.00041 -0.00460 0.18350 35 O -0.03203 -0.01336 -0.06605 36 O 0.03101 -0.01313 -0.06835 37 O -0.00121 -0.00410 0.03662 38 O 0.00056 -0.00845 -0.00222 39 O 0.04396 -0.03552 -0.01269 40 O -0.07563 -0.02895 -0.01395 41 O 0.03691 -0.00984 0.02882 42 O -0.08593 -0.02672 -0.00197 43 O 0.00015 0.00160 1.61906 44 O 0.00022 -0.00105 1.61918 45 O -0.00005 0.00002 1.65540 46 Ru 0.00006 -0.01799 1.63626 47 Ru -0.00058 -0.00027 -2.52616 48 Ru -0.00283 0.07011 0.45371 49 Ru 0.00031 0.00098 -0.37032 50 Ru -0.00580 -0.01041 -0.00519 51 Ru 0.00476 0.00337 0.00937 52 Ru 0.02646 -0.03587 -0.03783 53 Ru 0.00305 0.00407 0.04999 54 Ru -0.00003 0.01822 1.63592 55 Ru -0.00042 0.00305 -2.49766 56 Ru -0.00320 -0.07587 0.45470 57 Ru 0.00033 0.07220 -0.35747 58 Ru -0.00181 0.00057 -0.00140 59 Ru 0.01004 -0.00212 0.02937 60 Ru -0.02479 0.02312 0.01090 61 Ru -0.00323 -0.03989 0.00571 62 Ru 0.00006 -0.00021 1.64874 63 Ru -0.00053 -0.00304 -2.49769 64 Ru -0.00212 -0.00144 0.47429 65 Ru 0.00026 -0.06862 -0.35419 66 Ru -0.00852 0.00525 -0.00741 67 Ru 0.01054 -0.00382 0.02448 68 Ru -0.01956 0.02356 0.00238 69 O 0.01746 0.02224 -0.04452 70 O 0.01902 -0.02988 0.07830 71 Ni 0.00199 -0.00231 0.00278 72 O 0.04900 -0.00568 0.05304 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ORu 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 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196453 0.001604 20.174576 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.001263 -0.006355 23.348312 ( 0.0000, 0.0000, 0.0000) 9 O 3.197916 -0.025347 22.768491 ( 0.0000, 0.0000, 0.0000) 10 O 1.251183 1.551590 21.421460 ( 0.0000, 0.0000, 0.0000) 11 O 5.142650 1.551657 21.420869 ( 0.0000, 0.0000, 0.0000) 12 O -0.001248 0.037546 25.799630 ( 0.0000, 0.0000, 0.0000) 13 O 4.411737 1.552391 24.673938 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196420 3.104595 20.174866 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001494 3.109391 23.347895 ( 0.0000, 0.0000, 0.0000) 23 O 3.198650 3.130577 22.768120 ( 0.0000, 0.0000, 0.0000) 24 O 1.238210 4.666545 21.413070 ( 0.0000, 0.0000, 0.0000) 25 O 5.155684 4.666839 21.412779 ( 0.0000, 0.0000, 0.0000) 26 O -0.001242 3.065062 25.799919 ( 0.0000, 0.0000, 0.0000) 27 O 4.453252 4.681049 24.772818 ( 0.0000, 0.0000, 0.0000) 28 O 1.938875 4.687079 24.768570 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196178 6.216271 20.175341 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002507 6.214685 23.403178 ( 0.0000, 0.0000, 0.0000) 38 O 3.196154 6.215844 22.571143 ( 0.0000, 0.0000, 0.0000) 39 O 1.238435 7.764723 21.413209 ( 0.0000, 0.0000, 0.0000) 40 O 5.155696 7.764572 21.412643 ( 0.0000, 0.0000, 0.0000) 41 O 4.451750 7.745141 24.774186 ( 0.0000, 0.0000, 0.0000) 42 O 1.938018 7.742810 24.769494 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000052 -0.007282 21.398212 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196558 1.552840 21.498512 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193303 -0.036182 24.942360 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002627 1.551464 24.710301 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000278 3.112743 21.398235 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196704 4.629392 21.453317 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196414 3.138781 24.944167 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000115 4.606819 24.614324 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000430 6.215775 21.418723 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196939 7.802673 21.453222 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000935 7.821767 24.615099 ( 0.0000, 0.0000, 0.0000) 69 O 3.178104 3.034302 26.634345 ( 0.0000, 0.0000, 0.0000) 70 O 3.180924 0.069314 26.635692 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197070 6.214401 24.506150 ( 0.0000, 0.0000, 1.1000) 72 O 1.981096 1.551819 24.664164 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:45:49 -3.57 +inf -519.173287 3 1 -3.3200 iter: 2 05:46:43 -3.41 -2.68 -519.585286 4 1 -2.5809 iter: 3 05:47:38 -3.62 -2.26 -519.093190 3 1 -3.2847 iter: 4 05:48:33 -4.62 -3.30 -519.090024 2 1 -3.2775 iter: 5 05:49:28 -5.01 -3.53 -519.088795 2 1 -3.2776 iter: 6 05:50:22 -4.94 -3.71 -519.088011 2 1 -3.2747 iter: 7 05:51:17 -5.58 -3.88 -519.087998 2 1 -3.2702 iter: 8 05:52:12 -5.87 -3.93 -519.088309 2 1 -3.2744 iter: 9 05:53:07 -6.10 -3.85 -519.088242 2 1 -3.2717 iter: 10 05:54:02 -6.51 -4.09 -519.088288 2 1 -3.2709 Converged after 10 iterations. Dipole moment: (-56.523250, -50.542086, -0.194785) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -3.272359) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009622) 1 O ( 0.000000, 0.000000, -0.027632) 2 O ( 0.000000, 0.000000, 0.022979) 3 O ( 0.000000, 0.000000, 0.022967) 4 O ( 0.000000, 0.000000, 0.017534) 5 O ( 0.000000, 0.000000, -0.006637) 6 O ( 0.000000, 0.000000, -0.000365) 7 O ( 0.000000, 0.000000, -0.000312) 8 O ( 0.000000, 0.000000, 0.003942) 9 O ( 0.000000, 0.000000, 0.007201) 10 O ( 0.000000, 0.000000, 0.001434) 11 O ( 0.000000, 0.000000, 0.001453) 12 O ( 0.000000, 0.000000, -0.161796) 13 O ( 0.000000, 0.000000, -0.021088) 14 O ( 0.000000, 0.000000, 0.009643) 15 O ( 0.000000, 0.000000, -0.027636) 16 O ( 0.000000, 0.000000, 0.023809) 17 O ( 0.000000, 0.000000, 0.023812) 18 O ( 0.000000, 0.000000, 0.017500) 19 O ( 0.000000, 0.000000, -0.006622) 20 O ( 0.000000, 0.000000, 0.000699) 21 O ( 0.000000, 0.000000, 0.000716) 22 O ( 0.000000, 0.000000, 0.003970) 23 O ( 0.000000, 0.000000, 0.007454) 24 O ( 0.000000, 0.000000, -0.001139) 25 O ( 0.000000, 0.000000, -0.001178) 26 O ( 0.000000, 0.000000, -0.161403) 27 O ( 0.000000, 0.000000, -0.031723) 28 O ( 0.000000, 0.000000, -0.031296) 29 O ( 0.000000, 0.000000, 0.018426) 30 O ( 0.000000, 0.000000, -0.023217) 31 O ( 0.000000, 0.000000, 0.023793) 32 O ( 0.000000, 0.000000, 0.023781) 33 O ( 0.000000, 0.000000, 0.011641) 34 O ( 0.000000, 0.000000, -0.003217) 35 O ( 0.000000, 0.000000, 0.000694) 36 O ( 0.000000, 0.000000, 0.000726) 37 O ( 0.000000, 0.000000, -0.000292) 38 O ( 0.000000, 0.000000, -0.033998) 39 O ( 0.000000, 0.000000, -0.001110) 40 O ( 0.000000, 0.000000, -0.001129) 41 O ( 0.000000, 0.000000, -0.032032) 42 O ( 0.000000, 0.000000, -0.031872) 43 O ( 0.000000, 0.000000, -0.161928) 44 O ( 0.000000, 0.000000, -0.162003) 45 O ( 0.000000, 0.000000, -0.160077) 46 Ru ( 0.000000, 0.000000, 0.321357) 47 Ru ( 0.000000, 0.000000, -0.665045) 48 Ru ( 0.000000, 0.000000, 0.080123) 49 Ru ( 0.000000, 0.000000, -0.087578) 50 Ru ( 0.000000, 0.000000, 0.097156) 51 Ru ( 0.000000, 0.000000, 0.007187) 52 Ru ( 0.000000, 0.000000, 0.046944) 53 Ru ( 0.000000, 0.000000, -1.169981) 54 Ru ( 0.000000, 0.000000, 0.321703) 55 Ru ( 0.000000, 0.000000, -0.634845) 56 Ru ( 0.000000, 0.000000, 0.079534) 57 Ru ( 0.000000, 0.000000, -0.013761) 58 Ru ( 0.000000, 0.000000, 0.096005) 59 Ru ( 0.000000, 0.000000, 0.200300) 60 Ru ( 0.000000, 0.000000, 0.044559) 61 Ru ( 0.000000, 0.000000, 0.265249) 62 Ru ( 0.000000, 0.000000, 0.345130) 63 Ru ( 0.000000, 0.000000, -0.635244) 64 Ru ( 0.000000, 0.000000, 0.061815) 65 Ru ( 0.000000, 0.000000, -0.014167) 66 Ru ( 0.000000, 0.000000, -0.177648) 67 Ru ( 0.000000, 0.000000, 0.199620) 68 Ru ( 0.000000, 0.000000, 0.261868) 69 O ( 0.000000, 0.000000, 0.037584) 70 O ( 0.000000, 0.000000, 0.039027) 71 Ni ( 0.000000, 0.000000, -1.163068) 72 O ( 0.000000, 0.000000, -0.021287) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +392.206486 Potential: -551.199637 External: +0.000000 XC: -382.797709 Entropy (-ST): -0.318219 Local: +22.861682 -------------------------- Free energy: -519.247398 Extrapolated: -519.088288 Dipole-layer corrected work functions: 5.634157, 6.225119 eV Spin contamination: 3.156151 electrons Fermi level: -5.92964 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.89683 0.11387 -6.10808 0.32420 0 338 -5.86661 0.07363 -6.06902 0.31400 0 339 -5.79892 0.02274 -5.99414 0.26138 0 340 -5.78479 0.01743 -5.95653 0.21044 1 337 -5.94422 0.19080 -6.10485 0.32360 1 338 -5.87041 0.07808 -6.03855 0.29942 1 339 -5.78504 0.01752 -5.99750 0.26510 1 340 -5.73447 0.00659 -5.89672 0.11370 No gap Forces in eV/Ang: 0 O 0.00024 -0.03318 -0.31703 1 O 0.00068 -0.02454 0.43362 2 O -0.46966 -0.00009 -0.67575 3 O 0.46978 0.00002 -0.67576 4 O -0.00228 -0.05098 0.01368 5 O -0.00033 0.16041 0.22576 6 O 0.03162 -0.00056 -0.07642 7 O -0.03187 -0.00078 -0.07947 8 O 0.00261 -0.01920 0.03661 9 O -0.00102 -0.00165 -0.02509 10 O -0.06181 -0.01167 0.00447 11 O 0.04671 -0.00887 0.00674 12 O -0.00134 0.03903 0.04517 13 O 0.06213 0.00367 0.00018 14 O 0.00024 0.03103 -0.31675 15 O 0.00066 0.02602 0.43348 16 O -0.47480 -0.01691 -0.67880 17 O 0.47486 -0.01683 -0.67873 18 O -0.00063 0.03850 0.01150 19 O -0.00071 -0.17133 0.22231 20 O -0.03368 0.01231 -0.06658 21 O 0.03309 0.01235 -0.06948 22 O 0.00451 0.02250 0.01881 23 O 0.00069 -0.00061 -0.07307 24 O 0.01560 0.02315 -0.00187 25 O -0.04473 0.01681 -0.00162 26 O 0.00413 0.00258 0.04874 27 O 0.02216 -0.00015 0.04905 28 O -0.07254 0.01192 0.01966 29 O 0.00012 -0.00055 -0.33799 30 O 0.00055 -0.00003 0.35715 31 O -0.47475 0.01679 -0.67882 32 O 0.47495 0.01685 -0.67871 33 O -0.00461 0.00062 0.02354 34 O 0.00072 -0.00528 0.18085 35 O -0.03356 -0.01435 -0.06710 36 O 0.03278 -0.01425 -0.07005 37 O -0.00582 0.00036 0.02226 38 O -0.00090 -0.01074 -0.01154 39 O 0.02498 -0.02897 -0.00214 40 O -0.05620 -0.02753 -0.00077 41 O 0.01675 -0.01320 0.05242 42 O -0.08040 -0.02461 0.01499 43 O 0.00011 0.00224 1.61415 44 O 0.00024 -0.00195 1.61445 45 O -0.00003 0.00030 1.65028 46 Ru 0.00006 -0.01649 1.63477 47 Ru -0.00065 -0.00055 -2.52935 48 Ru -0.00225 0.06173 0.44988 49 Ru -0.00095 0.00124 -0.36548 50 Ru -0.02140 -0.02386 -0.01301 51 Ru 0.01274 0.00302 -0.00116 52 Ru 0.04185 0.01045 0.04491 53 Ru 0.01847 0.00610 0.04567 54 Ru -0.00001 0.01632 1.63437 55 Ru -0.00040 0.00398 -2.49793 56 Ru -0.00229 -0.06855 0.45125 57 Ru -0.00036 0.07433 -0.35878 58 Ru -0.01839 0.01520 -0.01483 59 Ru 0.00882 0.03080 0.00195 60 Ru -0.01854 -0.01050 -0.03075 61 Ru -0.00637 -0.01846 0.03060 62 Ru 0.00010 0.00021 1.64703 63 Ru -0.00051 -0.00363 -2.49852 64 Ru -0.00204 -0.00137 0.48097 65 Ru -0.00030 -0.07142 -0.35856 66 Ru -0.01196 -0.00152 -0.02360 67 Ru 0.00735 -0.04378 -0.00335 68 Ru -0.02141 0.00601 0.01955 69 O 0.01939 0.02739 0.00880 70 O 0.01728 -0.04458 0.00386 71 Ni -0.00310 -0.00400 0.00697 72 O 0.04760 0.01043 0.05805 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni ORu O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196023 -0.007216 20.179192 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.000342 -0.011485 23.360361 ( 0.0000, 0.0000, 0.0000) 9 O 3.198010 -0.026845 22.759994 ( 0.0000, 0.0000, 0.0000) 10 O 1.237958 1.549498 21.421926 ( 0.0000, 0.0000, 0.0000) 11 O 5.152610 1.550204 21.421091 ( 0.0000, 0.0000, 0.0000) 12 O -0.000154 0.040446 25.811009 ( 0.0000, 0.0000, 0.0000) 13 O 4.428926 1.550370 24.687002 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196398 3.111818 20.178584 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001861 3.112673 23.356083 ( 0.0000, 0.0000, 0.0000) 23 O 3.201370 3.131612 22.754071 ( 0.0000, 0.0000, 0.0000) 24 O 1.244403 4.670128 21.411458 ( 0.0000, 0.0000, 0.0000) 25 O 5.143468 4.668956 21.409346 ( 0.0000, 0.0000, 0.0000) 26 O -0.000815 3.072635 25.811728 ( 0.0000, 0.0000, 0.0000) 27 O 4.461147 4.680739 24.785349 ( 0.0000, 0.0000, 0.0000) 28 O 1.921433 4.693099 24.773432 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195634 6.215881 20.182067 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003964 6.213337 23.410680 ( 0.0000, 0.0000, 0.0000) 38 O 3.195411 6.213620 22.559659 ( 0.0000, 0.0000, 0.0000) 39 O 1.247449 7.759728 21.410983 ( 0.0000, 0.0000, 0.0000) 40 O 5.140887 7.760277 21.408606 ( 0.0000, 0.0000, 0.0000) 41 O 4.456075 7.742160 24.787670 ( 0.0000, 0.0000, 0.0000) 42 O 1.918858 7.730797 24.773218 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.002025 -0.001266 21.397707 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197195 1.553147 21.499679 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189027 -0.038617 24.949375 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.006684 1.550241 24.718190 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.001026 3.107424 21.398509 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197291 4.623936 21.451001 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199864 3.139138 24.954257 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.003157 4.611382 24.615539 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000548 6.215403 21.418229 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197730 7.807828 21.450073 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001548 7.815835 24.617852 ( 0.0000, 0.0000, 0.0000) 69 O 3.176307 3.043788 26.641798 ( 0.0000, 0.0000, 0.0000) 70 O 3.174367 0.055586 26.657952 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197355 6.212936 24.509210 ( 0.0000, 0.0000, 1.1000) 72 O 1.988413 1.555036 24.693848 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:56:26 -1.86 +inf -519.649335 4 1 -3.1204 iter: 2 05:57:21 -2.40 -2.26 -521.562449 4 1 -2.2429 iter: 3 05:58:16 -2.66 -1.91 -519.639472 3 1 -3.2253 iter: 4 05:59:10 -3.24 -2.20 -519.076879 3 1 -3.2931 iter: 5 06:00:05 -4.07 -2.76 -519.063395 2 1 -3.3206 iter: 6 06:01:00 -3.99 -2.86 -519.046863 3 1 -3.3150 iter: 7 06:01:54 -4.38 -3.00 -519.047882 2 1 -3.3001 iter: 8 06:02:49 -4.39 -2.99 -519.051241 3 1 -3.2958 iter: 9 06:03:43 -4.31 -2.93 -519.039442 2 1 -3.2889 iter: 10 06:04:38 -4.46 -3.15 -519.037621 2 1 -3.2794 iter: 11 06:05:32 -4.79 -3.26 -519.037597 2 1 -3.2760 iter: 12 06:06:27 -4.73 -3.28 -519.037265 2 1 -3.2684 iter: 13 06:07:22 -5.00 -3.34 -519.036612 2 1 -3.2692 iter: 14 06:08:17 -4.84 -3.42 -519.036160 2 1 -3.2616 iter: 15 06:09:11 -4.69 -3.53 -519.035532 2 1 -3.2646 iter: 16 06:10:06 -5.04 -3.67 -519.035328 2 1 -3.2661 iter: 17 06:11:01 -5.22 -3.66 -519.034894 2 1 -3.2770 iter: 18 06:11:56 -5.85 -3.69 -519.035076 2 1 -3.2710 iter: 19 06:12:50 -5.88 -3.75 -519.034908 2 1 -3.2682 iter: 20 06:13:45 -6.39 -3.78 -519.034989 2 1 -3.2698 iter: 21 06:14:40 -6.16 -3.79 -519.034835 2 1 -3.2688 iter: 22 06:15:34 -6.16 -3.93 -519.034858 2 1 -3.2684 iter: 23 06:16:29 -6.17 -3.96 -519.034953 2 1 -3.2658 iter: 24 06:17:24 -6.31 -4.00 -519.034972 2 1 -3.2675 iter: 25 06:18:18 -6.40 -3.99 -519.034970 2 1 -3.2663 iter: 26 06:19:13 -6.23 -4.12 -519.035003 2 1 -3.2657 Converged after 26 iterations. Dipole moment: (-56.833704, -48.914704, -0.206460) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -3.266340) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009204) 1 O ( 0.000000, 0.000000, -0.027897) 2 O ( 0.000000, 0.000000, 0.023140) 3 O ( 0.000000, 0.000000, 0.023152) 4 O ( 0.000000, 0.000000, 0.017984) 5 O ( 0.000000, 0.000000, -0.006493) 6 O ( 0.000000, 0.000000, -0.000285) 7 O ( 0.000000, 0.000000, -0.000286) 8 O ( 0.000000, 0.000000, 0.004133) 9 O ( 0.000000, 0.000000, 0.004989) 10 O ( 0.000000, 0.000000, 0.002030) 11 O ( 0.000000, 0.000000, 0.001663) 12 O ( 0.000000, 0.000000, -0.170099) 13 O ( 0.000000, 0.000000, -0.024029) 14 O ( 0.000000, 0.000000, 0.009355) 15 O ( 0.000000, 0.000000, -0.028030) 16 O ( 0.000000, 0.000000, 0.023794) 17 O ( 0.000000, 0.000000, 0.023806) 18 O ( 0.000000, 0.000000, 0.017883) 19 O ( 0.000000, 0.000000, -0.006525) 20 O ( 0.000000, 0.000000, 0.000705) 21 O ( 0.000000, 0.000000, 0.000668) 22 O ( 0.000000, 0.000000, 0.004743) 23 O ( 0.000000, 0.000000, 0.006786) 24 O ( 0.000000, 0.000000, -0.001778) 25 O ( 0.000000, 0.000000, -0.001803) 26 O ( 0.000000, 0.000000, -0.164352) 27 O ( 0.000000, 0.000000, -0.032213) 28 O ( 0.000000, 0.000000, -0.030508) 29 O ( 0.000000, 0.000000, 0.018328) 30 O ( 0.000000, 0.000000, -0.023181) 31 O ( 0.000000, 0.000000, 0.023754) 32 O ( 0.000000, 0.000000, 0.023763) 33 O ( 0.000000, 0.000000, 0.011974) 34 O ( 0.000000, 0.000000, -0.003264) 35 O ( 0.000000, 0.000000, 0.000729) 36 O ( 0.000000, 0.000000, 0.000737) 37 O ( 0.000000, 0.000000, -0.000200) 38 O ( 0.000000, 0.000000, -0.032894) 39 O ( 0.000000, 0.000000, -0.001660) 40 O ( 0.000000, 0.000000, -0.001690) 41 O ( 0.000000, 0.000000, -0.033196) 42 O ( 0.000000, 0.000000, -0.031843) 43 O ( 0.000000, 0.000000, -0.162479) 44 O ( 0.000000, 0.000000, -0.162625) 45 O ( 0.000000, 0.000000, -0.160360) 46 Ru ( 0.000000, 0.000000, 0.323342) 47 Ru ( 0.000000, 0.000000, -0.671075) 48 Ru ( 0.000000, 0.000000, 0.082231) 49 Ru ( 0.000000, 0.000000, -0.092504) 50 Ru ( 0.000000, 0.000000, 0.096736) 51 Ru ( 0.000000, 0.000000, -0.005637) 52 Ru ( 0.000000, 0.000000, 0.071272) 53 Ru ( 0.000000, 0.000000, -1.185928) 54 Ru ( 0.000000, 0.000000, 0.325003) 55 Ru ( 0.000000, 0.000000, -0.635860) 56 Ru ( 0.000000, 0.000000, 0.079649) 57 Ru ( 0.000000, 0.000000, -0.014228) 58 Ru ( 0.000000, 0.000000, 0.096235) 59 Ru ( 0.000000, 0.000000, 0.211271) 60 Ru ( 0.000000, 0.000000, 0.060150) 61 Ru ( 0.000000, 0.000000, 0.256061) 62 Ru ( 0.000000, 0.000000, 0.342623) 63 Ru ( 0.000000, 0.000000, -0.636809) 64 Ru ( 0.000000, 0.000000, 0.067344) 65 Ru ( 0.000000, 0.000000, -0.014335) 66 Ru ( 0.000000, 0.000000, -0.192666) 67 Ru ( 0.000000, 0.000000, 0.203771) 68 Ru ( 0.000000, 0.000000, 0.258514) 69 O ( 0.000000, 0.000000, 0.044546) 70 O ( 0.000000, 0.000000, 0.054962) 71 Ni ( 0.000000, 0.000000, -1.161526) 72 O ( 0.000000, 0.000000, -0.021053) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +390.557265 Potential: -549.875655 External: +0.000000 XC: -382.462465 Entropy (-ST): -0.319109 Local: +22.905407 -------------------------- Free energy: -519.194557 Extrapolated: -519.035003 Dipole-layer corrected work functions: 5.633968, 6.260349 eV Spin contamination: 3.241377 electrons Fermi level: -5.94716 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.91553 0.11564 -6.12249 0.32363 0 338 -5.88344 0.07284 -6.08542 0.31359 0 339 -5.83085 0.02966 -6.01188 0.26163 0 340 -5.80053 0.01685 -5.97923 0.21835 1 337 -5.96216 0.19148 -6.11978 0.32310 1 338 -5.89059 0.08131 -6.05732 0.30018 1 339 -5.80310 0.01770 -6.01681 0.26703 1 340 -5.75735 0.00732 -5.91261 0.11127 No gap Forces in eV/Ang: 0 O 0.00035 -0.03525 -0.31672 1 O 0.00138 -0.02038 0.44187 2 O -0.47151 0.00015 -0.67396 3 O 0.47178 0.00034 -0.67380 4 O -0.00171 0.15777 -0.13200 5 O 0.00243 0.16696 0.23371 6 O 0.02544 -0.00180 -0.05826 7 O -0.02503 -0.00207 -0.06151 8 O -0.01324 0.03992 -0.18902 9 O -0.01838 0.06707 0.25236 10 O 0.30549 0.02661 0.01934 11 O -0.18475 0.01162 0.01903 12 O 0.00658 -0.02253 -0.03811 13 O -0.45446 -0.00685 0.02480 14 O 0.00038 0.03163 -0.31664 15 O 0.00108 0.02353 0.44061 16 O -0.47679 -0.01840 -0.67675 17 O 0.47689 -0.01817 -0.67679 18 O -0.00814 -0.14273 -0.10563 19 O 0.00140 -0.18160 0.23466 20 O -0.03628 0.02093 -0.06702 21 O 0.03628 0.02128 -0.06937 22 O 0.00097 -0.05515 -0.12947 23 O -0.03165 -0.06436 0.26720 24 O -0.18311 -0.05986 0.05216 25 O 0.30182 -0.03621 0.05407 26 O 0.00744 -0.13188 -0.09373 27 O -0.18378 0.06077 -0.02285 28 O 0.39474 -0.08474 0.05174 29 O -0.00034 0.00018 -0.33724 30 O 0.00065 -0.00116 0.35587 31 O -0.47700 0.01788 -0.67687 32 O 0.47734 0.01791 -0.67673 33 O -0.00232 0.00804 -0.20216 34 O 0.00374 -0.00818 0.18492 35 O -0.03655 -0.02331 -0.06766 36 O 0.03590 -0.02344 -0.07088 37 O -0.01632 0.02058 -0.17811 38 O 0.01718 0.03662 0.32281 39 O -0.23140 0.08330 0.05515 40 O 0.35039 0.07277 0.05196 41 O -0.10582 0.00783 -0.04641 42 O 0.31194 0.13535 0.07295 43 O -0.00016 0.00295 1.61811 44 O 0.00020 -0.00273 1.61945 45 O -0.00032 0.00062 1.65150 46 Ru 0.00005 -0.01843 1.63442 47 Ru -0.00131 -0.00025 -2.52742 48 Ru -0.00337 0.03724 0.45518 49 Ru -0.00374 0.00356 -0.35512 50 Ru -0.11232 -0.48308 0.06126 51 Ru -0.00314 -0.03711 -0.11004 52 Ru 0.15887 0.02549 0.54503 53 Ru 0.30563 0.13023 0.22146 54 Ru 0.00003 0.01835 1.63283 55 Ru 0.00010 0.00876 -2.48811 56 Ru -0.00241 -0.05205 0.44812 57 Ru -0.00245 0.07885 -0.34435 58 Ru -0.08920 0.37580 0.01973 59 Ru -0.03267 0.28804 -0.02442 60 Ru -0.00422 -0.02036 -0.15459 61 Ru -0.14805 -0.13099 0.13168 62 Ru 0.00035 0.00031 1.65013 63 Ru -0.00014 -0.00856 -2.48894 64 Ru -0.00327 0.00078 0.53092 65 Ru -0.00228 -0.07728 -0.34575 66 Ru -0.10679 0.01398 -0.00839 67 Ru -0.03797 -0.33157 0.03122 68 Ru -0.22355 0.10999 0.11785 69 O 0.03978 0.06263 0.15989 70 O 0.03981 -0.05824 -0.58946 71 Ni -0.00992 -0.01016 -0.06439 72 O -0.09901 -0.03544 -0.14286 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ORu 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 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196286 -0.000093 20.175152 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.000735 -0.007348 23.350727 ( 0.0000, 0.0000, 0.0000) 9 O 3.197784 -0.025682 22.767553 ( 0.0000, 0.0000, 0.0000) 10 O 1.248886 1.551118 21.421901 ( 0.0000, 0.0000, 0.0000) 11 O 5.144534 1.551268 21.421180 ( 0.0000, 0.0000, 0.0000) 12 O -0.001056 0.038241 25.802375 ( 0.0000, 0.0000, 0.0000) 13 O 4.414248 1.551964 24.677080 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196313 3.105884 20.175235 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001397 3.110008 23.349521 ( 0.0000, 0.0000, 0.0000) 23 O 3.199089 3.130788 22.765752 ( 0.0000, 0.0000, 0.0000) 24 O 1.239136 4.667332 21.412908 ( 0.0000, 0.0000, 0.0000) 25 O 5.153674 4.667365 21.412296 ( 0.0000, 0.0000, 0.0000) 26 O -0.001216 3.066302 25.802635 ( 0.0000, 0.0000, 0.0000) 27 O 4.454481 4.681400 24.775391 ( 0.0000, 0.0000, 0.0000) 28 O 1.936134 4.688235 24.769365 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196014 6.216173 20.176039 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003127 6.214484 23.404207 ( 0.0000, 0.0000, 0.0000) 38 O 3.196172 6.215343 22.569830 ( 0.0000, 0.0000, 0.0000) 39 O 1.239892 7.763650 21.412951 ( 0.0000, 0.0000, 0.0000) 40 O 5.153186 7.763611 21.412085 ( 0.0000, 0.0000, 0.0000) 41 O 4.452321 7.744093 24.777258 ( 0.0000, 0.0000, 0.0000) 42 O 1.934544 7.740569 24.770385 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000106 -0.007220 21.398419 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196725 1.552832 21.499073 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193185 -0.037411 24.944675 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002755 1.551414 24.713340 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000207 3.112488 21.398535 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196869 4.629059 21.453024 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196829 3.139251 24.946281 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000412 4.607170 24.614816 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000552 6.215749 21.418513 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197108 7.802711 21.452866 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.001092 7.820996 24.615840 ( 0.0000, 0.0000, 0.0000) 69 O 3.178348 3.037153 26.636312 ( 0.0000, 0.0000, 0.0000) 70 O 3.179972 0.065415 26.639552 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197151 6.214053 24.506627 ( 0.0000, 0.0000, 1.1000) 72 O 1.983048 1.552490 24.670673 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 06:21:37 -2.02 +inf -520.677991 4 1 -2.0178 iter: 2 06:22:32 -2.03 -2.02 -535.081519 4 1 -0.8816 iter: 3 06:23:26 -2.34 -1.47 -519.307958 4 1 -2.6639 iter: 4 06:24:21 -3.19 -2.46 -519.229354 3 1 -2.8284 iter: 5 06:25:15 -3.50 -2.54 -519.099463 3 1 -3.1237 iter: 6 06:26:09 -3.68 -2.81 -519.072439 3 1 -3.2195 iter: 7 06:27:04 -4.34 -2.91 -519.075693 3 1 -3.3004 iter: 8 06:27:58 -3.98 -3.02 -519.080703 2 1 -3.5688 iter: 9 06:28:53 -4.17 -3.10 -519.083016 2 1 -3.5766 iter: 10 06:29:47 -4.21 -3.16 -519.085368 2 1 -3.5613 iter: 11 06:30:42 -4.76 -3.22 -519.086659 2 1 -3.5432 iter: 12 06:31:36 -4.80 -3.24 -519.088340 2 1 -3.5219 iter: 13 06:32:31 -4.73 -3.17 -519.085592 2 1 -3.5161 iter: 14 06:33:25 -4.90 -3.39 -519.084953 2 1 -3.5054 iter: 15 06:34:20 -5.07 -3.51 -519.083093 2 1 -3.5041 iter: 16 06:35:15 -5.33 -3.71 -519.083758 2 1 -3.4729 iter: 17 06:36:09 -5.38 -3.73 -519.084804 2 1 -3.4173 iter: 18 06:37:04 -5.47 -3.66 -519.085093 2 1 -3.3816 iter: 19 06:37:58 -6.03 -3.75 -519.085201 2 1 -3.3759 iter: 20 06:38:52 -5.87 -3.76 -519.085762 2 1 -3.3446 iter: 21 06:39:47 -5.50 -3.80 -519.086448 2 1 -3.2858 iter: 22 06:40:41 -5.36 -3.80 -519.087449 2 1 -3.2274 iter: 23 06:41:36 -6.16 -3.71 -519.087123 2 1 -3.2613 iter: 24 06:42:30 -5.96 -3.73 -519.087655 2 1 -3.2091 iter: 25 06:43:24 -5.57 -3.73 -519.087796 2 1 -3.1646 iter: 26 06:44:19 -5.88 -3.66 -519.087726 2 1 -3.1892 iter: 27 06:45:13 -5.81 -3.69 -519.087519 2 1 -3.1784 iter: 28 06:46:08 -5.92 -3.66 -519.087609 2 1 -3.1917 iter: 29 06:47:02 -6.23 -3.73 -519.087465 2 1 -3.1947 iter: 30 06:47:56 -6.12 -3.81 -519.087446 2 1 -3.2001 iter: 31 06:48:51 -6.21 -3.87 -519.087290 2 1 -3.1997 iter: 32 06:49:45 -6.26 -3.91 -519.087332 2 1 -3.2086 iter: 33 06:50:39 -6.23 -3.98 -519.087212 2 1 -3.2247 iter: 34 06:51:34 -6.32 -4.03 -519.087061 2 1 -3.2134 Converged after 34 iterations. Dipole moment: (-56.540676, -50.068986, -0.195393) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -3.202413) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010340) 1 O ( 0.000000, 0.000000, -0.027541) 2 O ( 0.000000, 0.000000, 0.024742) 3 O ( 0.000000, 0.000000, 0.024728) 4 O ( 0.000000, 0.000000, 0.017668) 5 O ( 0.000000, 0.000000, -0.007081) 6 O ( 0.000000, 0.000000, -0.000241) 7 O ( 0.000000, 0.000000, -0.000191) 8 O ( 0.000000, 0.000000, 0.004265) 9 O ( 0.000000, 0.000000, 0.006984) 10 O ( 0.000000, 0.000000, 0.001612) 11 O ( 0.000000, 0.000000, 0.001548) 12 O ( 0.000000, 0.000000, -0.163678) 13 O ( 0.000000, 0.000000, -0.021347) 14 O ( 0.000000, 0.000000, 0.010366) 15 O ( 0.000000, 0.000000, -0.027617) 16 O ( 0.000000, 0.000000, 0.025607) 17 O ( 0.000000, 0.000000, 0.025607) 18 O ( 0.000000, 0.000000, 0.017556) 19 O ( 0.000000, 0.000000, -0.007064) 20 O ( 0.000000, 0.000000, 0.000803) 21 O ( 0.000000, 0.000000, 0.000814) 22 O ( 0.000000, 0.000000, 0.004292) 23 O ( 0.000000, 0.000000, 0.007388) 24 O ( 0.000000, 0.000000, -0.001229) 25 O ( 0.000000, 0.000000, -0.001274) 26 O ( 0.000000, 0.000000, -0.162432) 27 O ( 0.000000, 0.000000, -0.031659) 28 O ( 0.000000, 0.000000, -0.031006) 29 O ( 0.000000, 0.000000, 0.019549) 30 O ( 0.000000, 0.000000, -0.023102) 31 O ( 0.000000, 0.000000, 0.025589) 32 O ( 0.000000, 0.000000, 0.025581) 33 O ( 0.000000, 0.000000, 0.011561) 34 O ( 0.000000, 0.000000, -0.003811) 35 O ( 0.000000, 0.000000, 0.000798) 36 O ( 0.000000, 0.000000, 0.000825) 37 O ( 0.000000, 0.000000, 0.000070) 38 O ( 0.000000, 0.000000, -0.033803) 39 O ( 0.000000, 0.000000, -0.001190) 40 O ( 0.000000, 0.000000, -0.001228) 41 O ( 0.000000, 0.000000, -0.031934) 42 O ( 0.000000, 0.000000, -0.031543) 43 O ( 0.000000, 0.000000, -0.162519) 44 O ( 0.000000, 0.000000, -0.162670) 45 O ( 0.000000, 0.000000, -0.160737) 46 Ru ( 0.000000, 0.000000, 0.342360) 47 Ru ( 0.000000, 0.000000, -0.672436) 48 Ru ( 0.000000, 0.000000, 0.082763) 49 Ru ( 0.000000, 0.000000, -0.091148) 50 Ru ( 0.000000, 0.000000, 0.098386) 51 Ru ( 0.000000, 0.000000, 0.006048) 52 Ru ( 0.000000, 0.000000, 0.049034) 53 Ru ( 0.000000, 0.000000, -1.174603) 54 Ru ( 0.000000, 0.000000, 0.343430) 55 Ru ( 0.000000, 0.000000, -0.640519) 56 Ru ( 0.000000, 0.000000, 0.082073) 57 Ru ( 0.000000, 0.000000, -0.014811) 58 Ru ( 0.000000, 0.000000, 0.097848) 59 Ru ( 0.000000, 0.000000, 0.200395) 60 Ru ( 0.000000, 0.000000, 0.046470) 61 Ru ( 0.000000, 0.000000, 0.266164) 62 Ru ( 0.000000, 0.000000, 0.367604) 63 Ru ( 0.000000, 0.000000, -0.639321) 64 Ru ( 0.000000, 0.000000, 0.063600) 65 Ru ( 0.000000, 0.000000, -0.014981) 66 Ru ( 0.000000, 0.000000, -0.180793) 67 Ru ( 0.000000, 0.000000, 0.199708) 68 Ru ( 0.000000, 0.000000, 0.264818) 69 O ( 0.000000, 0.000000, 0.038205) 70 O ( 0.000000, 0.000000, 0.040515) 71 Ni ( 0.000000, 0.000000, -1.162344) 72 O ( 0.000000, 0.000000, -0.021107) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +391.416321 Potential: -550.483584 External: +0.000000 XC: -382.729164 Entropy (-ST): -0.317534 Local: +22.868133 -------------------------- Free energy: -519.245828 Extrapolated: -519.087061 Dipole-layer corrected work functions: 5.635410, 6.228217 eV Spin contamination: 3.265168 electrons Fermi level: -5.93181 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.90434 0.12200 -6.10989 0.32413 0 338 -5.86828 0.07304 -6.07000 0.31356 0 339 -5.80295 0.02354 -5.99405 0.25879 0 340 -5.78700 0.01745 -5.95937 0.21147 1 337 -5.94856 0.19432 -6.10629 0.32346 1 338 -5.87416 0.07998 -6.04015 0.29908 1 339 -5.78788 0.01774 -5.99890 0.26426 1 340 -5.73776 0.00674 -5.89680 0.11058 No gap Forces in eV/Ang: 0 O 0.00024 -0.03379 -0.32001 1 O 0.00085 -0.02364 0.43082 2 O -0.45977 0.00004 -0.67966 3 O 0.45996 0.00014 -0.67967 4 O -0.00428 -0.00570 -0.00754 5 O 0.00055 0.15597 0.22787 6 O 0.02920 -0.00089 -0.07339 7 O -0.02954 -0.00096 -0.07583 8 O -0.00242 0.00922 -0.00866 9 O -0.00196 0.00619 0.03366 10 O 0.02426 -0.00366 0.00945 11 O -0.01331 -0.00577 0.01284 12 O -0.00123 0.01776 0.02354 13 O -0.05851 0.00382 -0.01924 14 O 0.00027 0.03102 -0.31973 15 O 0.00078 0.02545 0.43060 16 O -0.46348 -0.01704 -0.68302 17 O 0.46352 -0.01696 -0.68295 18 O -0.00406 0.00120 -0.00788 19 O 0.00054 -0.16862 0.22681 20 O -0.03142 0.01364 -0.06822 21 O 0.03068 0.01354 -0.07048 22 O 0.00669 0.00100 -0.00260 23 O -0.00898 -0.01049 0.01920 24 O -0.02938 0.00009 0.01436 25 O 0.04266 0.00048 0.02355 26 O 0.00607 -0.02278 0.02282 27 O -0.01665 0.01330 0.02741 28 O 0.02780 -0.01588 0.01971 29 O 0.00003 -0.00034 -0.34185 30 O 0.00064 -0.00014 0.35476 31 O -0.46362 0.01681 -0.68313 32 O 0.46379 0.01686 -0.68301 33 O -0.00426 -0.00050 -0.00543 34 O 0.00104 -0.00547 0.17959 35 O -0.03068 -0.01572 -0.06902 36 O 0.02978 -0.01562 -0.07163 37 O -0.00977 0.00353 -0.00796 38 O 0.00388 -0.00130 0.04793 39 O -0.03694 -0.00039 0.01804 40 O 0.04503 -0.00110 0.02768 41 O -0.01082 -0.00833 0.02579 42 O 0.03430 0.03736 0.02131 43 O 0.00011 0.00425 1.62316 44 O 0.00022 -0.00330 1.62296 45 O -0.00005 -0.00028 1.66065 46 Ru 0.00002 -0.01587 1.62043 47 Ru -0.00071 0.00124 -2.53721 48 Ru -0.00332 0.05856 0.45240 49 Ru -0.00022 0.00242 -0.37098 50 Ru -0.01974 -0.03852 -0.00423 51 Ru 0.00646 -0.00592 -0.01682 52 Ru 0.03312 0.02196 0.10046 53 Ru 0.03937 0.00815 0.05864 54 Ru -0.00003 0.01660 1.62001 55 Ru -0.00030 0.00557 -2.50348 56 Ru -0.00339 -0.06659 0.45196 57 Ru 0.00039 0.07305 -0.36740 58 Ru -0.01642 0.02728 -0.01159 59 Ru 0.00256 0.03333 -0.00424 60 Ru -0.01636 -0.02186 -0.01296 61 Ru -0.01354 -0.02147 0.02251 62 Ru 0.00009 -0.00066 1.63373 63 Ru -0.00042 -0.00709 -2.50230 64 Ru -0.00281 -0.00170 0.47753 65 Ru 0.00025 -0.07079 -0.36753 66 Ru -0.01504 -0.00273 -0.01393 67 Ru 0.00005 -0.04213 -0.00119 68 Ru -0.02319 0.01613 0.01199 69 O 0.02790 0.01999 0.03220 70 O 0.02230 -0.04171 -0.08365 71 Ni -0.00809 -0.00218 -0.00288 72 O -0.01832 -0.00282 -0.02910 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ORu 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 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196218 0.000358 20.174746 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.000746 -0.006810 23.349987 ( 0.0000, 0.0000, 0.0000) 9 O 3.197693 -0.025600 22.768613 ( 0.0000, 0.0000, 0.0000) 10 O 1.250006 1.551173 21.422144 ( 0.0000, 0.0000, 0.0000) 11 O 5.143758 1.551238 21.421457 ( 0.0000, 0.0000, 0.0000) 12 O -0.001152 0.038192 25.802290 ( 0.0000, 0.0000, 0.0000) 13 O 4.412457 1.552145 24.676020 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196227 3.105451 20.174856 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001219 3.109749 23.349121 ( 0.0000, 0.0000, 0.0000) 23 O 3.198784 3.130664 22.767016 ( 0.0000, 0.0000, 0.0000) 24 O 1.238437 4.667144 21.413177 ( 0.0000, 0.0000, 0.0000) 25 O 5.154927 4.667267 21.412841 ( 0.0000, 0.0000, 0.0000) 26 O -0.001217 3.065624 25.802533 ( 0.0000, 0.0000, 0.0000) 27 O 4.453940 4.681540 24.775015 ( 0.0000, 0.0000, 0.0000) 28 O 1.937521 4.687552 24.769163 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195980 6.216163 20.175757 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003266 6.214597 23.403687 ( 0.0000, 0.0000, 0.0000) 38 O 3.196321 6.215432 22.571119 ( 0.0000, 0.0000, 0.0000) 39 O 1.238932 7.763898 21.413314 ( 0.0000, 0.0000, 0.0000) 40 O 5.154611 7.763814 21.412746 ( 0.0000, 0.0000, 0.0000) 41 O 4.451997 7.744111 24.776968 ( 0.0000, 0.0000, 0.0000) 42 O 1.936171 7.741879 24.770366 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000090 -0.007630 21.398504 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196753 1.552757 21.499127 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193728 -0.037465 24.944782 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002306 1.551432 24.713706 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000340 3.112772 21.398534 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196892 4.629500 21.453237 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196403 3.139205 24.945888 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000231 4.606621 24.614800 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000707 6.215733 21.418394 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197086 7.802188 21.453146 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.001349 7.821599 24.615648 ( 0.0000, 0.0000, 0.0000) 69 O 3.179130 3.037088 26.636319 ( 0.0000, 0.0000, 0.0000) 70 O 3.180806 0.065362 26.637883 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197084 6.214090 24.506435 ( 0.0000, 0.0000, 1.1000) 72 O 1.982371 1.552259 24.668891 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 06:53:59 -3.97 +inf -519.094472 2 1 -3.2359 iter: 2 06:54:54 -4.81 -3.35 -519.090289 2 1 -3.2307 iter: 3 06:55:49 -5.15 -3.49 -519.090767 2 1 -3.2413 iter: 4 06:56:44 -5.41 -3.49 -519.090300 2 1 -3.2248 iter: 5 06:57:39 -5.52 -3.46 -519.089024 2 1 -3.2307 iter: 6 06:58:34 -5.69 -3.79 -519.088870 2 1 -3.2340 iter: 7 06:59:29 -5.71 -3.86 -519.088786 2 1 -3.2448 iter: 8 07:00:24 -6.35 -3.96 -519.088658 2 1 -3.2424 iter: 9 07:01:19 -6.31 -3.95 -519.088594 2 1 -3.2483 iter: 10 07:02:14 -6.45 -4.08 -519.088512 2 1 -3.2514 Converged after 10 iterations. Dipole moment: (-56.521079, -50.125102, -0.194905) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -3.246244) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010080) 1 O ( 0.000000, 0.000000, -0.027631) 2 O ( 0.000000, 0.000000, 0.023665) 3 O ( 0.000000, 0.000000, 0.023645) 4 O ( 0.000000, 0.000000, 0.017643) 5 O ( 0.000000, 0.000000, -0.006965) 6 O ( 0.000000, 0.000000, -0.000294) 7 O ( 0.000000, 0.000000, -0.000240) 8 O ( 0.000000, 0.000000, 0.004271) 9 O ( 0.000000, 0.000000, 0.007255) 10 O ( 0.000000, 0.000000, 0.001585) 11 O ( 0.000000, 0.000000, 0.001547) 12 O ( 0.000000, 0.000000, -0.163282) 13 O ( 0.000000, 0.000000, -0.021118) 14 O ( 0.000000, 0.000000, 0.010079) 15 O ( 0.000000, 0.000000, -0.027634) 16 O ( 0.000000, 0.000000, 0.024430) 17 O ( 0.000000, 0.000000, 0.024430) 18 O ( 0.000000, 0.000000, 0.017472) 19 O ( 0.000000, 0.000000, -0.006966) 20 O ( 0.000000, 0.000000, 0.000744) 21 O ( 0.000000, 0.000000, 0.000762) 22 O ( 0.000000, 0.000000, 0.004244) 23 O ( 0.000000, 0.000000, 0.007424) 24 O ( 0.000000, 0.000000, -0.001189) 25 O ( 0.000000, 0.000000, -0.001224) 26 O ( 0.000000, 0.000000, -0.162382) 27 O ( 0.000000, 0.000000, -0.031597) 28 O ( 0.000000, 0.000000, -0.031028) 29 O ( 0.000000, 0.000000, 0.019031) 30 O ( 0.000000, 0.000000, -0.023190) 31 O ( 0.000000, 0.000000, 0.024439) 32 O ( 0.000000, 0.000000, 0.024430) 33 O ( 0.000000, 0.000000, 0.011550) 34 O ( 0.000000, 0.000000, -0.003676) 35 O ( 0.000000, 0.000000, 0.000741) 36 O ( 0.000000, 0.000000, 0.000770) 37 O ( 0.000000, 0.000000, 0.000029) 38 O ( 0.000000, 0.000000, -0.033581) 39 O ( 0.000000, 0.000000, -0.001155) 40 O ( 0.000000, 0.000000, -0.001181) 41 O ( 0.000000, 0.000000, -0.031677) 42 O ( 0.000000, 0.000000, -0.031363) 43 O ( 0.000000, 0.000000, -0.162474) 44 O ( 0.000000, 0.000000, -0.162363) 45 O ( 0.000000, 0.000000, -0.160624) 46 Ru ( 0.000000, 0.000000, 0.331669) 47 Ru ( 0.000000, 0.000000, -0.670195) 48 Ru ( 0.000000, 0.000000, 0.082583) 49 Ru ( 0.000000, 0.000000, -0.091030) 50 Ru ( 0.000000, 0.000000, 0.098346) 51 Ru ( 0.000000, 0.000000, 0.004605) 52 Ru ( 0.000000, 0.000000, 0.046695) 53 Ru ( 0.000000, 0.000000, -1.174845) 54 Ru ( 0.000000, 0.000000, 0.330912) 55 Ru ( 0.000000, 0.000000, -0.639308) 56 Ru ( 0.000000, 0.000000, 0.081909) 57 Ru ( 0.000000, 0.000000, -0.015001) 58 Ru ( 0.000000, 0.000000, 0.097880) 59 Ru ( 0.000000, 0.000000, 0.200852) 60 Ru ( 0.000000, 0.000000, 0.045377) 61 Ru ( 0.000000, 0.000000, 0.267614) 62 Ru ( 0.000000, 0.000000, 0.354396) 63 Ru ( 0.000000, 0.000000, -0.638928) 64 Ru ( 0.000000, 0.000000, 0.063286) 65 Ru ( 0.000000, 0.000000, -0.015103) 66 Ru ( 0.000000, 0.000000, -0.180050) 67 Ru ( 0.000000, 0.000000, 0.201374) 68 Ru ( 0.000000, 0.000000, 0.266842) 69 O ( 0.000000, 0.000000, 0.037569) 70 O ( 0.000000, 0.000000, 0.038773) 71 Ni ( 0.000000, 0.000000, -1.161535) 72 O ( 0.000000, 0.000000, -0.021148) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +391.987776 Potential: -551.025944 External: +0.000000 XC: -382.761171 Entropy (-ST): -0.317976 Local: +22.869815 -------------------------- Free energy: -519.247501 Extrapolated: -519.088512 Dipole-layer corrected work functions: 5.633379, 6.224705 eV Spin contamination: 3.213579 electrons Fermi level: -5.92904 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.89826 0.11693 -6.10743 0.32418 0 338 -5.86560 0.07315 -6.06749 0.31366 0 339 -5.79891 0.02299 -5.99178 0.25937 0 340 -5.78376 0.01729 -5.95654 0.21137 1 337 -5.94447 0.19217 -6.10404 0.32356 1 338 -5.87055 0.07896 -6.03765 0.29924 1 339 -5.78429 0.01747 -5.99658 0.26475 1 340 -5.73438 0.00666 -5.89533 0.11251 No gap Forces in eV/Ang: 0 O -0.00001 -0.03419 -0.31705 1 O 0.00098 -0.02453 0.43189 2 O -0.47250 -0.00004 -0.67118 3 O 0.47272 0.00006 -0.67112 4 O -0.00420 0.05358 -0.04026 5 O 0.00016 0.15619 0.22416 6 O 0.02950 -0.00097 -0.07431 7 O -0.02983 -0.00118 -0.07717 8 O -0.00824 0.02564 -0.06162 9 O -0.00247 0.01880 0.08608 10 O 0.10900 0.00827 0.00639 11 O -0.07203 -0.00081 0.01155 12 O -0.00447 -0.01087 -0.00547 13 O -0.16949 0.00113 -0.04599 14 O -0.00010 0.03168 -0.31710 15 O 0.00095 0.02619 0.43246 16 O -0.47758 -0.01696 -0.67375 17 O 0.47759 -0.01688 -0.67360 18 O -0.00315 -0.04603 -0.03562 19 O -0.00025 -0.17000 0.22936 20 O -0.03407 0.01346 -0.06833 21 O 0.03343 0.01360 -0.07099 22 O 0.00312 -0.01680 -0.03335 23 O -0.01204 -0.02058 0.11327 24 O -0.05685 -0.02425 0.01242 25 O 0.11224 -0.01986 0.02489 26 O 0.00180 -0.05165 -0.00739 27 O -0.02774 0.00767 0.00766 28 O 0.11880 -0.05751 0.01358 29 O -0.00029 -0.00072 -0.33940 30 O 0.00072 -0.00013 0.35962 31 O -0.47667 0.01682 -0.67345 32 O 0.47683 0.01685 -0.67328 33 O -0.00279 -0.00252 -0.01313 34 O 0.00033 -0.00551 0.17846 35 O -0.03402 -0.01571 -0.06898 36 O 0.03307 -0.01568 -0.07183 37 O -0.00075 0.00484 -0.05593 38 O 0.00373 0.01144 0.11171 39 O -0.07826 0.02971 0.01754 40 O 0.13124 0.03132 0.03126 41 O -0.00724 0.02032 0.00122 42 O 0.13091 0.07795 0.01065 43 O 0.00002 0.00215 1.61579 44 O 0.00019 -0.00197 1.61569 45 O -0.00008 0.00049 1.65188 46 Ru 0.00002 -0.01864 1.63769 47 Ru -0.00069 -0.00058 -2.52851 48 Ru -0.00338 0.06402 0.46113 49 Ru -0.00009 0.00159 -0.36006 50 Ru -0.01584 -0.07471 0.01957 51 Ru -0.00521 -0.01006 -0.02688 52 Ru 0.00324 0.00785 0.08884 53 Ru 0.06302 0.02170 0.03326 54 Ru -0.00005 0.01755 1.63735 55 Ru -0.00031 0.00464 -2.49518 56 Ru -0.00343 -0.07146 0.46008 57 Ru 0.00057 0.07335 -0.35998 58 Ru -0.01069 0.05605 0.00718 59 Ru -0.01245 0.01925 -0.00399 60 Ru -0.00698 -0.00080 -0.03575 61 Ru -0.03773 -0.01795 0.02980 62 Ru 0.00009 0.00112 1.65129 63 Ru -0.00042 -0.00436 -2.49588 64 Ru -0.00298 -0.00135 0.48796 65 Ru 0.00060 -0.07037 -0.36086 66 Ru -0.01143 0.00117 0.00668 67 Ru -0.01460 -0.02146 0.00778 68 Ru -0.04205 0.01485 0.03200 69 O 0.04954 0.01136 0.03689 70 O 0.04514 -0.01895 -0.13710 71 Ni 0.00450 -0.00457 -0.01030 72 O -0.08709 -0.00232 -0.05501 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ORu O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196013 0.001283 20.173681 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.000585 -0.006405 23.349147 ( 0.0000, 0.0000, 0.0000) 9 O 3.197516 -0.025417 22.770867 ( 0.0000, 0.0000, 0.0000) 10 O 1.252289 1.551220 21.422728 ( 0.0000, 0.0000, 0.0000) 11 O 5.142298 1.551067 21.422028 ( 0.0000, 0.0000, 0.0000) 12 O -0.001255 0.038021 25.803130 ( 0.0000, 0.0000, 0.0000) 13 O 4.408868 1.552205 24.675763 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196022 3.104583 20.173759 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000925 3.109499 23.348758 ( 0.0000, 0.0000, 0.0000) 23 O 3.198511 3.130390 22.769578 ( 0.0000, 0.0000, 0.0000) 24 O 1.237216 4.666756 21.413484 ( 0.0000, 0.0000, 0.0000) 25 O 5.157270 4.666987 21.413439 ( 0.0000, 0.0000, 0.0000) 26 O -0.001230 3.064718 25.803242 ( 0.0000, 0.0000, 0.0000) 27 O 4.453438 4.682082 24.775339 ( 0.0000, 0.0000, 0.0000) 28 O 1.939850 4.686490 24.769059 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195844 6.216006 20.175419 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003727 6.214611 23.402551 ( 0.0000, 0.0000, 0.0000) 38 O 3.196535 6.215494 22.573812 ( 0.0000, 0.0000, 0.0000) 39 O 1.237299 7.764318 21.413752 ( 0.0000, 0.0000, 0.0000) 40 O 5.157272 7.764232 21.413542 ( 0.0000, 0.0000, 0.0000) 41 O 4.451726 7.744059 24.777636 ( 0.0000, 0.0000, 0.0000) 42 O 1.938600 7.743493 24.770585 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000272 -0.008991 21.399171 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196669 1.552566 21.499337 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194093 -0.038683 24.946817 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001256 1.551698 24.715365 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000407 3.113658 21.399023 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196740 4.629681 21.453262 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196005 3.140003 24.946590 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000268 4.606238 24.615072 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000955 6.215812 21.418697 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196900 7.801804 21.453425 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.002250 7.821807 24.615993 ( 0.0000, 0.0000, 0.0000) 69 O 3.180631 3.038559 26.637943 ( 0.0000, 0.0000, 0.0000) 70 O 3.181680 0.063335 26.636454 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197224 6.213935 24.506250 ( 0.0000, 0.0000, 1.1000) 72 O 1.981322 1.552334 24.669161 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:04:37 -3.47 +inf -519.166095 3 1 -3.1605 iter: 2 07:05:32 -3.47 -2.71 -519.481699 3 1 -3.5046 iter: 3 07:06:26 -3.68 -2.31 -519.092689 3 1 -3.2878 iter: 4 07:07:20 -4.51 -3.41 -519.090045 2 1 -3.2900 iter: 5 07:08:15 -4.96 -3.51 -519.089236 2 1 -3.2922 iter: 6 07:09:10 -5.15 -3.75 -519.089243 2 1 -3.2821 iter: 7 07:10:04 -5.69 -3.66 -519.089079 2 1 -3.2852 iter: 8 07:10:59 -6.02 -3.85 -519.088915 2 1 -3.2840 iter: 9 07:11:53 -6.10 -3.95 -519.088949 2 1 -3.2803 iter: 10 07:12:48 -6.07 -4.01 -519.089028 2 1 -3.2710 Converged after 10 iterations. Dipole moment: (-56.481637, -49.974152, -0.194542) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -3.276255) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009872) 1 O ( 0.000000, 0.000000, -0.027740) 2 O ( 0.000000, 0.000000, 0.022815) 3 O ( 0.000000, 0.000000, 0.022779) 4 O ( 0.000000, 0.000000, 0.017692) 5 O ( 0.000000, 0.000000, -0.006822) 6 O ( 0.000000, 0.000000, -0.000394) 7 O ( 0.000000, 0.000000, -0.000321) 8 O ( 0.000000, 0.000000, 0.004327) 9 O ( 0.000000, 0.000000, 0.007733) 10 O ( 0.000000, 0.000000, 0.001462) 11 O ( 0.000000, 0.000000, 0.001475) 12 O ( 0.000000, 0.000000, -0.162373) 13 O ( 0.000000, 0.000000, -0.020579) 14 O ( 0.000000, 0.000000, 0.009816) 15 O ( 0.000000, 0.000000, -0.027781) 16 O ( 0.000000, 0.000000, 0.023576) 17 O ( 0.000000, 0.000000, 0.023576) 18 O ( 0.000000, 0.000000, 0.017459) 19 O ( 0.000000, 0.000000, -0.006832) 20 O ( 0.000000, 0.000000, 0.000693) 21 O ( 0.000000, 0.000000, 0.000721) 22 O ( 0.000000, 0.000000, 0.004224) 23 O ( 0.000000, 0.000000, 0.007515) 24 O ( 0.000000, 0.000000, -0.001149) 25 O ( 0.000000, 0.000000, -0.001177) 26 O ( 0.000000, 0.000000, -0.161929) 27 O ( 0.000000, 0.000000, -0.031572) 28 O ( 0.000000, 0.000000, -0.031266) 29 O ( 0.000000, 0.000000, 0.018706) 30 O ( 0.000000, 0.000000, -0.023275) 31 O ( 0.000000, 0.000000, 0.023550) 32 O ( 0.000000, 0.000000, 0.023543) 33 O ( 0.000000, 0.000000, 0.011621) 34 O ( 0.000000, 0.000000, -0.003346) 35 O ( 0.000000, 0.000000, 0.000683) 36 O ( 0.000000, 0.000000, 0.000718) 37 O ( 0.000000, 0.000000, 0.000087) 38 O ( 0.000000, 0.000000, -0.033979) 39 O ( 0.000000, 0.000000, -0.001133) 40 O ( 0.000000, 0.000000, -0.001151) 41 O ( 0.000000, 0.000000, -0.031279) 42 O ( 0.000000, 0.000000, -0.031256) 43 O ( 0.000000, 0.000000, -0.161882) 44 O ( 0.000000, 0.000000, -0.162113) 45 O ( 0.000000, 0.000000, -0.159888) 46 Ru ( 0.000000, 0.000000, 0.318595) 47 Ru ( 0.000000, 0.000000, -0.666152) 48 Ru ( 0.000000, 0.000000, 0.080234) 49 Ru ( 0.000000, 0.000000, -0.087948) 50 Ru ( 0.000000, 0.000000, 0.097481) 51 Ru ( 0.000000, 0.000000, 0.006693) 52 Ru ( 0.000000, 0.000000, 0.043551) 53 Ru ( 0.000000, 0.000000, -1.180071) 54 Ru ( 0.000000, 0.000000, 0.320162) 55 Ru ( 0.000000, 0.000000, -0.635394) 56 Ru ( 0.000000, 0.000000, 0.080222) 57 Ru ( 0.000000, 0.000000, -0.013064) 58 Ru ( 0.000000, 0.000000, 0.097256) 59 Ru ( 0.000000, 0.000000, 0.199778) 60 Ru ( 0.000000, 0.000000, 0.044063) 61 Ru ( 0.000000, 0.000000, 0.271201) 62 Ru ( 0.000000, 0.000000, 0.341208) 63 Ru ( 0.000000, 0.000000, -0.632038) 64 Ru ( 0.000000, 0.000000, 0.061209) 65 Ru ( 0.000000, 0.000000, -0.013097) 66 Ru ( 0.000000, 0.000000, -0.179202) 67 Ru ( 0.000000, 0.000000, 0.202126) 68 Ru ( 0.000000, 0.000000, 0.271542) 69 O ( 0.000000, 0.000000, 0.037359) 70 O ( 0.000000, 0.000000, 0.036446) 71 Ni ( 0.000000, 0.000000, -1.162779) 72 O ( 0.000000, 0.000000, -0.021315) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +391.770337 Potential: -550.843132 External: +0.000000 XC: -382.727346 Entropy (-ST): -0.318467 Local: +22.870345 -------------------------- Free energy: -519.248262 Extrapolated: -519.089028 Dipole-layer corrected work functions: 5.632117, 6.222341 eV Spin contamination: 3.160961 electrons Fermi level: -5.92723 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.89483 0.11448 -6.10582 0.32422 0 338 -5.86409 0.07350 -6.06605 0.31380 0 339 -5.79470 0.02198 -5.99254 0.26229 0 340 -5.78288 0.01760 -5.95403 0.21029 1 337 -5.94219 0.19142 -6.10168 0.32346 1 338 -5.86815 0.07826 -6.03623 0.29948 1 339 -5.78417 0.01803 -5.99425 0.26419 1 340 -5.73156 0.00653 -5.89405 0.11332 No gap Forces in eV/Ang: 0 O -0.00006 -0.03272 -0.31137 1 O 0.00094 -0.02619 0.42725 2 O -0.47011 0.00029 -0.67528 3 O 0.47039 0.00037 -0.67529 4 O -0.00388 0.02759 -0.03240 5 O 0.00040 0.15473 0.21748 6 O 0.03149 -0.00092 -0.07521 7 O -0.03202 -0.00107 -0.07854 8 O -0.00949 0.00423 -0.04382 9 O 0.00067 0.01114 0.03390 10 O 0.09670 0.00469 0.01228 11 O -0.06279 -0.00585 0.01690 12 O -0.00695 0.00183 0.02328 13 O -0.09612 0.00134 -0.00171 14 O -0.00013 0.03042 -0.31107 15 O 0.00090 0.02667 0.42816 16 O -0.47447 -0.01718 -0.67803 17 O 0.47444 -0.01708 -0.67782 18 O -0.00118 -0.01852 -0.03106 19 O -0.00015 -0.16978 0.22356 20 O -0.03305 0.01271 -0.06469 21 O 0.03227 0.01275 -0.06822 22 O -0.00070 -0.00872 -0.02191 23 O -0.00438 -0.01373 0.07241 24 O -0.02470 -0.02807 0.00440 25 O 0.07093 -0.02471 0.00498 26 O -0.00018 -0.05309 0.02678 27 O 0.00839 0.01312 0.03621 28 O 0.07860 -0.05243 0.01882 29 O -0.00028 -0.00122 -0.33415 30 O 0.00075 0.00120 0.35745 31 O -0.47448 0.01675 -0.67829 32 O 0.47455 0.01673 -0.67808 33 O -0.00156 -0.00842 0.01587 34 O -0.00015 -0.00499 0.16825 35 O -0.03292 -0.01497 -0.06489 36 O 0.03195 -0.01491 -0.06861 37 O 0.00381 -0.00256 -0.03608 38 O 0.00609 0.00893 0.10385 39 O -0.04149 0.02758 0.00730 40 O 0.08844 0.03019 0.01035 41 O 0.02481 0.02330 0.02992 42 O 0.08452 0.05047 0.01551 43 O 0.00009 0.00230 1.61614 44 O 0.00020 -0.00152 1.61517 45 O 0.00000 -0.00010 1.65302 46 Ru 0.00007 -0.01630 1.63498 47 Ru -0.00067 -0.00016 -2.52961 48 Ru -0.00370 0.06462 0.46381 49 Ru 0.00031 0.00129 -0.34854 50 Ru -0.00261 0.02948 0.00644 51 Ru 0.00301 -0.00640 -0.00088 52 Ru -0.01141 0.05839 -0.05806 53 Ru 0.00242 0.00059 -0.00766 54 Ru 0.00001 0.01762 1.63503 55 Ru -0.00040 0.00401 -2.49708 56 Ru -0.00367 -0.07125 0.46262 57 Ru 0.00080 0.07278 -0.35349 58 Ru -0.00184 -0.02496 0.00043 59 Ru -0.00292 -0.00170 0.01801 60 Ru -0.01921 -0.04098 -0.01826 61 Ru -0.01500 -0.00865 0.01916 62 Ru 0.00009 -0.00133 1.64828 63 Ru -0.00051 -0.00423 -2.49472 64 Ru -0.00312 -0.00233 0.48950 65 Ru 0.00080 -0.06974 -0.35460 66 Ru 0.00871 -0.00706 0.00036 67 Ru -0.00707 0.00907 0.02095 68 Ru -0.00150 0.01848 0.01297 69 O 0.05577 0.04469 0.03629 70 O 0.03748 -0.03367 0.00164 71 Ni 0.00257 -0.00288 0.00529 72 O -0.09910 0.01271 0.01756 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ORu O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195492 0.002919 20.171117 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.000329 -0.006803 23.347207 ( 0.0000, 0.0000, 0.0000) 9 O 3.197088 -0.024884 22.775520 ( 0.0000, 0.0000, 0.0000) 10 O 1.258574 1.551310 21.424529 ( 0.0000, 0.0000, 0.0000) 11 O 5.138513 1.550435 21.423930 ( 0.0000, 0.0000, 0.0000) 12 O -0.001406 0.038107 25.806844 ( 0.0000, 0.0000, 0.0000) 13 O 4.400785 1.552329 24.674939 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.195640 3.103219 20.171249 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000422 3.109810 23.348225 ( 0.0000, 0.0000, 0.0000) 23 O 3.198066 3.129669 22.775549 ( 0.0000, 0.0000, 0.0000) 24 O 1.234595 4.665544 21.413877 ( 0.0000, 0.0000, 0.0000) 25 O 5.162859 4.665988 21.414242 ( 0.0000, 0.0000, 0.0000) 26 O -0.001201 3.061779 25.806629 ( 0.0000, 0.0000, 0.0000) 27 O 4.453536 4.682727 24.777827 ( 0.0000, 0.0000, 0.0000) 28 O 1.945185 4.682606 24.769282 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195528 6.215380 20.176699 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004625 6.214336 23.400126 ( 0.0000, 0.0000, 0.0000) 38 O 3.197103 6.215744 22.581744 ( 0.0000, 0.0000, 0.0000) 39 O 1.233566 7.765433 21.414373 ( 0.0000, 0.0000, 0.0000) 40 O 5.163846 7.765472 21.414787 ( 0.0000, 0.0000, 0.0000) 41 O 4.452558 7.744912 24.780599 ( 0.0000, 0.0000, 0.0000) 42 O 1.944056 7.747439 24.771178 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000508 -0.010145 21.400288 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196886 1.552063 21.499433 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194272 -0.039480 24.948771 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000329 1.552160 24.719683 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000480 3.114149 21.399701 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196554 4.629665 21.453655 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195040 3.140226 24.947881 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.001226 4.605502 24.615922 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001102 6.215712 21.418566 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196529 7.801662 21.454329 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.003815 7.822399 24.616815 ( 0.0000, 0.0000, 0.0000) 69 O 3.185799 3.043841 26.642671 ( 0.0000, 0.0000, 0.0000) 70 O 3.184242 0.057122 26.635321 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197772 6.213284 24.505952 ( 0.0000, 0.0000, 1.1000) 72 O 1.977021 1.553087 24.673619 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:15:11 -2.73 +inf -520.237219 3 1 -3.5098 iter: 2 07:16:06 -2.16 -2.03 -534.419148 3 1 -1.0696 iter: 3 07:17:00 -2.40 -1.53 -519.108750 4 1 -3.3587 iter: 4 07:17:54 -3.19 -2.73 -519.097675 3 1 -3.3705 iter: 5 07:18:49 -3.39 -2.96 -519.084982 2 1 -3.4147 iter: 6 07:19:44 -4.17 -3.23 -519.085793 2 1 -3.3918 iter: 7 07:20:38 -4.19 -3.25 -519.084100 3 1 -3.4069 iter: 8 07:21:33 -5.00 -3.28 -519.082124 2 1 -3.3947 iter: 9 07:22:27 -5.00 -3.42 -519.081595 2 1 -3.3745 iter: 10 07:23:22 -5.11 -3.54 -519.081937 2 1 -3.3438 iter: 11 07:24:16 -5.56 -3.63 -519.082133 2 1 -3.3304 iter: 12 07:25:11 -5.65 -3.65 -519.082037 2 1 -3.3125 iter: 13 07:26:05 -5.99 -3.65 -519.081961 2 1 -3.3168 iter: 14 07:27:00 -5.97 -3.75 -519.082019 2 1 -3.3088 iter: 15 07:27:54 -5.71 -3.79 -519.082064 2 1 -3.3032 iter: 16 07:28:49 -5.84 -3.93 -519.081956 2 1 -3.2971 iter: 17 07:29:43 -6.03 -3.96 -519.081993 2 1 -3.2937 iter: 18 07:30:38 -6.17 -4.06 -519.081878 2 1 -3.2899 Converged after 18 iterations. Dipole moment: (-56.411371, -49.651555, -0.194500) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -3.298778) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009685) 1 O ( 0.000000, 0.000000, -0.027919) 2 O ( 0.000000, 0.000000, 0.022217) 3 O ( 0.000000, 0.000000, 0.022143) 4 O ( 0.000000, 0.000000, 0.017934) 5 O ( 0.000000, 0.000000, -0.006722) 6 O ( 0.000000, 0.000000, -0.000467) 7 O ( 0.000000, 0.000000, -0.000365) 8 O ( 0.000000, 0.000000, 0.004045) 9 O ( 0.000000, 0.000000, 0.008203) 10 O ( 0.000000, 0.000000, 0.001257) 11 O ( 0.000000, 0.000000, 0.001391) 12 O ( 0.000000, 0.000000, -0.163185) 13 O ( 0.000000, 0.000000, -0.019895) 14 O ( 0.000000, 0.000000, 0.009615) 15 O ( 0.000000, 0.000000, -0.027856) 16 O ( 0.000000, 0.000000, 0.022928) 17 O ( 0.000000, 0.000000, 0.022935) 18 O ( 0.000000, 0.000000, 0.017605) 19 O ( 0.000000, 0.000000, -0.006644) 20 O ( 0.000000, 0.000000, 0.000640) 21 O ( 0.000000, 0.000000, 0.000683) 22 O ( 0.000000, 0.000000, 0.003571) 23 O ( 0.000000, 0.000000, 0.007629) 24 O ( 0.000000, 0.000000, -0.000892) 25 O ( 0.000000, 0.000000, -0.000873) 26 O ( 0.000000, 0.000000, -0.164508) 27 O ( 0.000000, 0.000000, -0.031015) 28 O ( 0.000000, 0.000000, -0.031489) 29 O ( 0.000000, 0.000000, 0.018052) 30 O ( 0.000000, 0.000000, -0.023323) 31 O ( 0.000000, 0.000000, 0.022972) 32 O ( 0.000000, 0.000000, 0.022979) 33 O ( 0.000000, 0.000000, 0.011815) 34 O ( 0.000000, 0.000000, -0.003203) 35 O ( 0.000000, 0.000000, 0.000619) 36 O ( 0.000000, 0.000000, 0.000660) 37 O ( 0.000000, 0.000000, 0.000644) 38 O ( 0.000000, 0.000000, -0.035145) 39 O ( 0.000000, 0.000000, -0.000892) 40 O ( 0.000000, 0.000000, -0.000866) 41 O ( 0.000000, 0.000000, -0.030348) 42 O ( 0.000000, 0.000000, -0.031190) 43 O ( 0.000000, 0.000000, -0.161454) 44 O ( 0.000000, 0.000000, -0.161289) 45 O ( 0.000000, 0.000000, -0.159392) 46 Ru ( 0.000000, 0.000000, 0.312287) 47 Ru ( 0.000000, 0.000000, -0.663857) 48 Ru ( 0.000000, 0.000000, 0.078186) 49 Ru ( 0.000000, 0.000000, -0.084697) 50 Ru ( 0.000000, 0.000000, 0.096924) 51 Ru ( 0.000000, 0.000000, 0.014319) 52 Ru ( 0.000000, 0.000000, 0.039806) 53 Ru ( 0.000000, 0.000000, -1.182022) 54 Ru ( 0.000000, 0.000000, 0.311139) 55 Ru ( 0.000000, 0.000000, -0.630927) 56 Ru ( 0.000000, 0.000000, 0.078462) 57 Ru ( 0.000000, 0.000000, -0.013055) 58 Ru ( 0.000000, 0.000000, 0.096734) 59 Ru ( 0.000000, 0.000000, 0.196092) 60 Ru ( 0.000000, 0.000000, 0.042902) 61 Ru ( 0.000000, 0.000000, 0.274125) 62 Ru ( 0.000000, 0.000000, 0.332669) 63 Ru ( 0.000000, 0.000000, -0.631619) 64 Ru ( 0.000000, 0.000000, 0.060449) 65 Ru ( 0.000000, 0.000000, -0.013386) 66 Ru ( 0.000000, 0.000000, -0.171867) 67 Ru ( 0.000000, 0.000000, 0.201229) 68 Ru ( 0.000000, 0.000000, 0.273651) 69 O ( 0.000000, 0.000000, 0.036800) 70 O ( 0.000000, 0.000000, 0.034302) 71 Ni ( 0.000000, 0.000000, -1.162701) 72 O ( 0.000000, 0.000000, -0.022229) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +391.001433 Potential: -550.201812 External: +0.000000 XC: -382.593293 Entropy (-ST): -0.319065 Local: +22.871326 -------------------------- Free energy: -519.241410 Extrapolated: -519.081878 Dipole-layer corrected work functions: 5.632277, 6.222375 eV Spin contamination: 3.118258 electrons Fermi level: -5.92733 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.89227 0.11052 -6.10929 0.32480 0 338 -5.86471 0.07410 -6.06717 0.31417 0 339 -5.79266 0.02112 -5.99356 0.26332 0 340 -5.78394 0.01792 -5.95391 0.20996 1 337 -5.94107 0.18943 -6.10212 0.32352 1 338 -5.86862 0.07871 -6.03551 0.29898 1 339 -5.78359 0.01781 -5.99268 0.26234 1 340 -5.73173 0.00654 -5.89548 0.11531 No gap Forces in eV/Ang: 0 O -0.00022 -0.03210 -0.31550 1 O 0.00129 -0.02526 0.42567 2 O -0.47334 -0.00017 -0.67357 3 O 0.47362 -0.00013 -0.67360 4 O 0.00922 -0.03800 0.04196 5 O -0.00004 0.16620 0.23538 6 O 0.03517 -0.00077 -0.08414 7 O -0.03649 -0.00075 -0.08911 8 O -0.01388 0.01353 0.05806 9 O 0.01036 -0.00936 -0.06957 10 O -0.08062 -0.00744 0.00887 11 O 0.04536 -0.00690 0.00451 12 O -0.01211 -0.00225 -0.00035 13 O 0.15354 -0.01523 0.03143 14 O -0.00029 0.03016 -0.31523 15 O 0.00119 0.02676 0.42430 16 O -0.47753 -0.01657 -0.67611 17 O 0.47739 -0.01645 -0.67576 18 O 0.01352 0.02735 0.05070 19 O -0.00134 -0.18173 0.23810 20 O -0.03299 0.01412 -0.06540 21 O 0.03192 0.01390 -0.07104 22 O -0.01193 -0.02169 0.03358 23 O 0.00491 0.00121 -0.06485 24 O 0.08343 0.01613 -0.01933 25 O -0.13647 0.00685 -0.03664 26 O -0.00873 0.01571 0.03867 27 O 0.05086 0.00104 0.03417 28 O -0.09010 0.01026 0.00762 29 O 0.00005 -0.00157 -0.33707 30 O 0.00094 0.00021 0.35525 31 O -0.47718 0.01668 -0.67621 32 O 0.47705 0.01655 -0.67589 33 O 0.00991 0.00449 0.06767 34 O -0.00042 -0.00491 0.17192 35 O -0.03368 -0.01680 -0.06293 36 O 0.03254 -0.01670 -0.06895 37 O 0.03286 -0.00375 0.07230 38 O 0.01242 0.00708 -0.13411 39 O 0.10568 -0.02923 -0.02408 40 O -0.15493 -0.02365 -0.03745 41 O 0.03355 0.00476 0.00184 42 O -0.07819 -0.05614 -0.01065 43 O 0.00018 0.00088 1.62136 44 O 0.00020 -0.00036 1.62181 45 O 0.00015 0.00030 1.65704 46 Ru 0.00023 -0.01672 1.64384 47 Ru -0.00080 0.00016 -2.53018 48 Ru -0.00411 0.06633 0.43829 49 Ru 0.00120 0.00076 -0.35707 50 Ru 0.03132 0.18780 -0.01781 51 Ru 0.02282 0.01527 0.05689 52 Ru -0.03405 0.10229 -0.17484 53 Ru -0.15331 -0.04863 -0.07114 54 Ru 0.00020 0.01702 1.64419 55 Ru -0.00058 0.00207 -2.49724 56 Ru -0.00384 -0.07276 0.43728 57 Ru 0.00047 0.07068 -0.36544 58 Ru 0.02309 -0.16128 -0.00094 59 Ru 0.02436 -0.02278 0.08652 60 Ru -0.01785 -0.06920 0.11307 61 Ru 0.04330 0.00062 0.01932 62 Ru 0.00004 -0.00036 1.65656 63 Ru -0.00065 -0.00268 -2.49811 64 Ru -0.00322 -0.00281 0.49297 65 Ru 0.00044 -0.06639 -0.36503 66 Ru 0.04511 -0.01642 -0.00917 67 Ru 0.01972 0.02048 0.06321 68 Ru 0.08727 0.01816 0.00626 69 O 0.04370 0.02600 -0.09545 70 O 0.01095 0.03694 0.19625 71 Ni -0.00249 0.01305 0.06802 72 O 0.04619 -0.01920 0.00876 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ORu O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195823 0.002033 20.172657 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.000744 -0.006710 23.348181 ( 0.0000, 0.0000, 0.0000) 9 O 3.197415 -0.025073 22.773013 ( 0.0000, 0.0000, 0.0000) 10 O 1.255495 1.551290 21.423645 ( 0.0000, 0.0000, 0.0000) 11 O 5.140375 1.550707 21.423082 ( 0.0000, 0.0000, 0.0000) 12 O -0.001405 0.038030 25.805074 ( 0.0000, 0.0000, 0.0000) 13 O 4.404840 1.552121 24.674825 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.195975 3.103977 20.172934 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000843 3.109715 23.348589 ( 0.0000, 0.0000, 0.0000) 23 O 3.198305 3.129905 22.772708 ( 0.0000, 0.0000, 0.0000) 24 O 1.236133 4.666080 21.413548 ( 0.0000, 0.0000, 0.0000) 25 O 5.159807 4.666347 21.413612 ( 0.0000, 0.0000, 0.0000) 26 O -0.001192 3.062931 25.805319 ( 0.0000, 0.0000, 0.0000) 27 O 4.453878 4.682055 24.777113 ( 0.0000, 0.0000, 0.0000) 28 O 1.942559 4.683902 24.769456 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195765 6.215704 20.176946 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003807 6.214442 23.401713 ( 0.0000, 0.0000, 0.0000) 38 O 3.196882 6.215795 22.577792 ( 0.0000, 0.0000, 0.0000) 39 O 1.235666 7.764881 21.413902 ( 0.0000, 0.0000, 0.0000) 40 O 5.160337 7.764954 21.413933 ( 0.0000, 0.0000, 0.0000) 41 O 4.452623 7.744973 24.779137 ( 0.0000, 0.0000, 0.0000) 42 O 1.941555 7.745589 24.770797 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000343 -0.008641 21.399626 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197002 1.552338 21.499243 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193842 -0.037710 24.946939 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001027 1.551807 24.717372 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000431 3.113108 21.399240 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196776 4.629657 21.454051 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195431 3.139230 24.947206 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000760 4.605651 24.615985 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000782 6.215605 21.418227 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196770 7.801804 21.454374 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.002701 7.822406 24.616723 ( 0.0000, 0.0000, 0.0000) 69 O 3.183953 3.041446 26.639936 ( 0.0000, 0.0000, 0.0000) 70 O 3.183422 0.060499 26.636309 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197532 6.213615 24.506508 ( 0.0000, 0.0000, 1.1000) 72 O 1.978557 1.552606 24.671488 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:33:01 -3.27 +inf -519.118220 2 1 -3.2310 iter: 2 07:33:56 -3.85 -2.92 -519.172833 3 1 -3.3343 iter: 3 07:34:50 -4.23 -2.69 -519.095296 3 1 -3.2668 iter: 4 07:35:45 -4.50 -3.26 -519.088856 2 1 -3.2730 iter: 5 07:36:40 -4.79 -3.44 -519.087891 2 1 -3.2790 iter: 6 07:37:34 -5.35 -3.63 -519.087685 2 1 -3.2781 iter: 7 07:38:29 -5.44 -3.69 -519.088267 2 1 -3.2835 iter: 8 07:39:24 -6.08 -3.66 -519.087712 2 1 -3.2785 iter: 9 07:40:18 -6.18 -3.87 -519.087771 2 1 -3.2777 iter: 10 07:41:13 -6.09 -3.86 -519.087782 2 1 -3.2741 iter: 11 07:42:08 -5.99 -3.93 -519.087773 2 1 -3.2707 iter: 12 07:43:03 -5.95 -3.97 -519.087892 2 1 -3.2616 iter: 13 07:43:57 -6.03 -3.75 -519.087591 2 1 -3.2674 iter: 14 07:44:52 -6.18 -4.19 -519.087592 2 1 -3.2657 Converged after 14 iterations. Dipole moment: (-56.437929, -49.958279, -0.195177) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -3.268612) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009898) 1 O ( 0.000000, 0.000000, -0.027709) 2 O ( 0.000000, 0.000000, 0.022889) 3 O ( 0.000000, 0.000000, 0.022839) 4 O ( 0.000000, 0.000000, 0.017781) 5 O ( 0.000000, 0.000000, -0.006833) 6 O ( 0.000000, 0.000000, -0.000426) 7 O ( 0.000000, 0.000000, -0.000350) 8 O ( 0.000000, 0.000000, 0.004221) 9 O ( 0.000000, 0.000000, 0.007811) 10 O ( 0.000000, 0.000000, 0.001268) 11 O ( 0.000000, 0.000000, 0.001358) 12 O ( 0.000000, 0.000000, -0.162796) 13 O ( 0.000000, 0.000000, -0.020101) 14 O ( 0.000000, 0.000000, 0.009898) 15 O ( 0.000000, 0.000000, -0.027695) 16 O ( 0.000000, 0.000000, 0.023666) 17 O ( 0.000000, 0.000000, 0.023671) 18 O ( 0.000000, 0.000000, 0.017565) 19 O ( 0.000000, 0.000000, -0.006781) 20 O ( 0.000000, 0.000000, 0.000689) 21 O ( 0.000000, 0.000000, 0.000717) 22 O ( 0.000000, 0.000000, 0.003961) 23 O ( 0.000000, 0.000000, 0.007693) 24 O ( 0.000000, 0.000000, -0.001133) 25 O ( 0.000000, 0.000000, -0.001126) 26 O ( 0.000000, 0.000000, -0.163607) 27 O ( 0.000000, 0.000000, -0.031009) 28 O ( 0.000000, 0.000000, -0.031232) 29 O ( 0.000000, 0.000000, 0.018648) 30 O ( 0.000000, 0.000000, -0.023194) 31 O ( 0.000000, 0.000000, 0.023653) 32 O ( 0.000000, 0.000000, 0.023655) 33 O ( 0.000000, 0.000000, 0.011790) 34 O ( 0.000000, 0.000000, -0.003389) 35 O ( 0.000000, 0.000000, 0.000678) 36 O ( 0.000000, 0.000000, 0.000710) 37 O ( 0.000000, 0.000000, 0.000405) 38 O ( 0.000000, 0.000000, -0.034742) 39 O ( 0.000000, 0.000000, -0.001092) 40 O ( 0.000000, 0.000000, -0.001078) 41 O ( 0.000000, 0.000000, -0.030925) 42 O ( 0.000000, 0.000000, -0.031467) 43 O ( 0.000000, 0.000000, -0.161845) 44 O ( 0.000000, 0.000000, -0.161831) 45 O ( 0.000000, 0.000000, -0.159889) 46 Ru ( 0.000000, 0.000000, 0.320315) 47 Ru ( 0.000000, 0.000000, -0.665858) 48 Ru ( 0.000000, 0.000000, 0.079253) 49 Ru ( 0.000000, 0.000000, -0.086982) 50 Ru ( 0.000000, 0.000000, 0.096869) 51 Ru ( 0.000000, 0.000000, 0.011212) 52 Ru ( 0.000000, 0.000000, 0.043063) 53 Ru ( 0.000000, 0.000000, -1.181792) 54 Ru ( 0.000000, 0.000000, 0.320610) 55 Ru ( 0.000000, 0.000000, -0.634112) 56 Ru ( 0.000000, 0.000000, 0.079277) 57 Ru ( 0.000000, 0.000000, -0.012496) 58 Ru ( 0.000000, 0.000000, 0.096170) 59 Ru ( 0.000000, 0.000000, 0.198648) 60 Ru ( 0.000000, 0.000000, 0.042673) 61 Ru ( 0.000000, 0.000000, 0.276645) 62 Ru ( 0.000000, 0.000000, 0.342503) 63 Ru ( 0.000000, 0.000000, -0.634217) 64 Ru ( 0.000000, 0.000000, 0.061263) 65 Ru ( 0.000000, 0.000000, -0.012936) 66 Ru ( 0.000000, 0.000000, -0.178681) 67 Ru ( 0.000000, 0.000000, 0.202264) 68 Ru ( 0.000000, 0.000000, 0.273917) 69 O ( 0.000000, 0.000000, 0.036557) 70 O ( 0.000000, 0.000000, 0.036595) 71 Ni ( 0.000000, 0.000000, -1.162676) 72 O ( 0.000000, 0.000000, -0.021636) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +391.251640 Potential: -550.381869 External: +0.000000 XC: -382.654359 Entropy (-ST): -0.318768 Local: +22.856380 -------------------------- Free energy: -519.246976 Extrapolated: -519.087592 Dipole-layer corrected work functions: 5.632242, 6.224392 eV Spin contamination: 3.168306 electrons Fermi level: -5.92832 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.89553 0.11391 -6.10793 0.32440 0 338 -5.86571 0.07411 -6.06746 0.31391 0 339 -5.79565 0.02193 -5.99349 0.26214 0 340 -5.78451 0.01778 -5.95501 0.21012 1 337 -5.94309 0.19112 -6.10270 0.32344 1 338 -5.87029 0.07952 -6.03648 0.29897 1 339 -5.78444 0.01776 -5.99470 0.26348 1 340 -5.73321 0.00660 -5.89518 0.11338 No gap Forces in eV/Ang: 0 O 0.00004 -0.03321 -0.31508 1 O 0.00116 -0.02533 0.42944 2 O -0.46903 -0.00018 -0.67403 3 O 0.46922 -0.00013 -0.67395 4 O 0.00194 -0.02661 0.03659 5 O 0.00011 0.15653 0.23445 6 O 0.03194 -0.00083 -0.07596 7 O -0.03304 -0.00077 -0.07869 8 O -0.00304 0.01734 0.05217 9 O 0.00435 -0.00686 -0.05739 10 O -0.08884 -0.00910 -0.00548 11 O 0.04696 -0.00253 -0.00762 12 O -0.00488 -0.00064 0.00014 13 O 0.17373 -0.00435 0.00576 14 O -0.00001 0.03082 -0.31489 15 O 0.00105 0.02653 0.42925 16 O -0.47335 -0.01672 -0.67654 17 O 0.47326 -0.01660 -0.67625 18 O 0.00378 0.01414 0.04011 19 O -0.00034 -0.17104 0.23400 20 O -0.03293 0.01303 -0.06605 21 O 0.03189 0.01269 -0.06874 22 O 0.00159 -0.01961 0.02792 23 O -0.00411 0.00348 -0.07069 24 O 0.04706 0.01386 -0.00978 25 O -0.10865 0.00708 -0.02029 26 O 0.00150 0.01746 0.02033 27 O 0.01104 0.00386 0.01751 28 O -0.09142 0.02477 -0.00043 29 O 0.00017 -0.00099 -0.33640 30 O 0.00094 0.00045 0.35609 31 O -0.47327 0.01680 -0.67659 32 O 0.47323 0.01670 -0.67630 33 O 0.00313 0.00769 0.01216 34 O 0.00048 -0.00507 0.17790 35 O -0.03231 -0.01554 -0.06664 36 O 0.03114 -0.01532 -0.06960 37 O 0.01091 0.00317 0.05197 38 O 0.00637 -0.00135 -0.09266 39 O 0.06337 -0.02045 -0.01097 40 O -0.12353 -0.01869 -0.01991 41 O 0.00376 -0.02012 0.00412 42 O -0.09461 -0.06148 -0.00352 43 O 0.00014 0.00143 1.61814 44 O 0.00019 -0.00102 1.61820 45 O 0.00004 0.00033 1.65412 46 Ru 0.00008 -0.01692 1.63878 47 Ru -0.00068 0.00020 -2.52779 48 Ru -0.00495 0.06837 0.45375 49 Ru 0.00136 0.00128 -0.36650 50 Ru 0.01210 0.02120 0.00485 51 Ru 0.00275 -0.00067 0.02482 52 Ru -0.00550 0.00727 -0.07086 53 Ru -0.04452 -0.01128 0.01664 54 Ru 0.00004 0.01711 1.63863 55 Ru -0.00037 0.00270 -2.49530 56 Ru -0.00488 -0.07368 0.45503 57 Ru 0.00085 0.06915 -0.35792 58 Ru 0.01326 -0.01998 0.00801 59 Ru 0.00402 -0.00593 0.04437 60 Ru -0.02071 -0.01143 0.06448 61 Ru 0.00568 -0.02320 -0.00187 62 Ru -0.00004 -0.00021 1.65173 63 Ru -0.00044 -0.00325 -2.49581 64 Ru -0.00402 -0.00362 0.49309 65 Ru 0.00076 -0.06495 -0.35691 66 Ru 0.01288 -0.00308 0.00920 67 Ru 0.00307 0.00851 0.03932 68 Ru 0.01718 0.02640 -0.00380 69 O 0.01491 -0.00094 -0.05689 70 O 0.01052 0.03328 0.11126 71 Ni 0.00543 0.00747 0.03843 72 O 0.07864 -0.02115 -0.03479 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni ORu 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 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196961 -0.001368 20.181114 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.002124 -0.004345 23.354474 ( 0.0000, 0.0000, 0.0000) 9 O 3.198921 -0.026279 22.761472 ( 0.0000, 0.0000, 0.0000) 10 O 1.239064 1.550918 21.419343 ( 0.0000, 0.0000, 0.0000) 11 O 5.149850 1.552138 21.418786 ( 0.0000, 0.0000, 0.0000) 12 O -0.001613 0.036540 25.796294 ( 0.0000, 0.0000, 0.0000) 13 O 4.427977 1.551947 24.677397 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196954 3.106404 20.181705 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001987 3.107486 23.351646 ( 0.0000, 0.0000, 0.0000) 23 O 3.198985 3.131271 22.759008 ( 0.0000, 0.0000, 0.0000) 24 O 1.243054 4.668321 21.413280 ( 0.0000, 0.0000, 0.0000) 25 O 5.144509 4.667921 21.411991 ( 0.0000, 0.0000, 0.0000) 26 O -0.000966 3.069432 25.798367 ( 0.0000, 0.0000, 0.0000) 27 O 4.453427 4.679736 24.773725 ( 0.0000, 0.0000, 0.0000) 28 O 1.929209 4.692366 24.770561 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196509 6.217507 20.174872 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000958 6.215272 23.410238 ( 0.0000, 0.0000, 0.0000) 38 O 3.195627 6.215560 22.559598 ( 0.0000, 0.0000, 0.0000) 39 O 1.245269 7.762603 21.413161 ( 0.0000, 0.0000, 0.0000) 40 O 5.142764 7.762561 21.411341 ( 0.0000, 0.0000, 0.0000) 41 O 4.450951 7.742621 24.773287 ( 0.0000, 0.0000, 0.0000) 42 O 1.928170 7.735301 24.770486 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000012 -0.006034 21.398062 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196596 1.553048 21.499590 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192882 -0.033539 24.940597 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004464 1.550711 24.709330 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000320 3.112028 21.398264 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197196 4.629797 21.455706 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196546 3.137056 24.945683 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000435 4.605354 24.615714 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000256 6.215430 21.418464 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197414 7.802470 21.454886 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000671 7.822981 24.616126 ( 0.0000, 0.0000, 0.0000) 69 O 3.172429 3.028457 26.628296 ( 0.0000, 0.0000, 0.0000) 70 O 3.178928 0.077120 26.642229 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.196397 6.215398 24.509220 ( 0.0000, 0.0000, 1.1000) 72 O 1.988123 1.549343 24.659113 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:47:16 -2.06 +inf -519.268087 2 1 -3.1142 iter: 2 07:48:10 -2.95 -2.52 -519.300870 3 1 -3.1656 iter: 3 07:49:05 -3.44 -2.45 -519.140021 3 1 -3.1699 iter: 4 07:50:00 -3.56 -2.69 -519.083070 2 1 -3.2368 iter: 5 07:50:54 -3.95 -2.89 -519.074502 2 1 -3.2639 iter: 6 07:51:49 -4.36 -3.01 -519.069000 2 1 -3.2726 iter: 7 07:52:44 -4.33 -3.08 -519.068505 3 1 -3.2976 iter: 8 07:53:39 -5.15 -3.10 -519.065333 2 1 -3.2840 iter: 9 07:54:33 -4.73 -3.21 -519.063861 2 1 -3.2898 iter: 10 07:55:28 -4.51 -3.25 -519.062590 2 1 -3.2888 iter: 11 07:56:22 -4.62 -3.35 -519.062709 2 1 -3.2926 iter: 12 07:57:17 -4.59 -3.37 -519.063372 2 1 -3.2748 iter: 13 07:58:12 -4.92 -3.33 -519.061231 2 1 -3.2821 iter: 14 07:59:06 -5.01 -3.58 -519.061076 2 1 -3.2800 iter: 15 08:00:01 -5.06 -3.60 -519.060957 2 1 -3.2805 iter: 16 08:00:55 -5.66 -3.69 -519.061067 2 1 -3.2769 iter: 17 08:01:50 -5.68 -3.61 -519.061092 2 1 -3.2798 iter: 18 08:02:44 -5.79 -3.71 -519.060964 1 1 -3.2780 iter: 19 08:03:39 -5.94 -3.78 -519.060995 2 1 -3.2758 iter: 20 08:04:34 -6.23 -3.79 -519.060927 2 1 -3.2751 iter: 21 08:05:28 -6.47 -3.79 -519.060908 2 1 -3.2748 iter: 22 08:06:23 -6.36 -3.86 -519.060839 2 1 -3.2747 iter: 23 08:07:18 -6.06 -3.91 -519.060843 2 1 -3.2747 iter: 24 08:08:12 -6.36 -3.95 -519.060743 2 1 -3.2745 iter: 25 08:09:07 -6.23 -4.00 -519.060790 2 1 -3.2759 iter: 26 08:10:02 -5.87 -4.02 -519.060725 2 1 -3.2762 iter: 27 08:10:57 -5.95 -4.13 -519.060724 2 1 -3.2774 iter: 28 08:11:51 -6.14 -4.13 -519.060743 2 1 -3.2732 Converged after 28 iterations. Dipole moment: (-56.542361, -50.940352, -0.195539) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -3.275159) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.009246) 1 O ( 0.000000, 0.000000, -0.027636) 2 O ( 0.000000, 0.000000, 0.022872) 3 O ( 0.000000, 0.000000, 0.022929) 4 O ( 0.000000, 0.000000, 0.017418) 5 O ( 0.000000, 0.000000, -0.006524) 6 O ( 0.000000, 0.000000, -0.000309) 7 O ( 0.000000, 0.000000, -0.000339) 8 O ( 0.000000, 0.000000, 0.003814) 9 O ( 0.000000, 0.000000, 0.005793) 10 O ( 0.000000, 0.000000, 0.002078) 11 O ( 0.000000, 0.000000, 0.001879) 12 O ( 0.000000, 0.000000, -0.161414) 13 O ( 0.000000, 0.000000, -0.022942) 14 O ( 0.000000, 0.000000, 0.009434) 15 O ( 0.000000, 0.000000, -0.027736) 16 O ( 0.000000, 0.000000, 0.023632) 17 O ( 0.000000, 0.000000, 0.023631) 18 O ( 0.000000, 0.000000, 0.017420) 19 O ( 0.000000, 0.000000, -0.006471) 20 O ( 0.000000, 0.000000, 0.000711) 21 O ( 0.000000, 0.000000, 0.000681) 22 O ( 0.000000, 0.000000, 0.004017) 23 O ( 0.000000, 0.000000, 0.007299) 24 O ( 0.000000, 0.000000, -0.001584) 25 O ( 0.000000, 0.000000, -0.001546) 26 O ( 0.000000, 0.000000, -0.158364) 27 O ( 0.000000, 0.000000, -0.031938) 28 O ( 0.000000, 0.000000, -0.030572) 29 O ( 0.000000, 0.000000, 0.018435) 30 O ( 0.000000, 0.000000, -0.023449) 31 O ( 0.000000, 0.000000, 0.023530) 32 O ( 0.000000, 0.000000, 0.023505) 33 O ( 0.000000, 0.000000, 0.011575) 34 O ( 0.000000, 0.000000, -0.003128) 35 O ( 0.000000, 0.000000, 0.000697) 36 O ( 0.000000, 0.000000, 0.000694) 37 O ( 0.000000, 0.000000, -0.001210) 38 O ( 0.000000, 0.000000, -0.031655) 39 O ( 0.000000, 0.000000, -0.001419) 40 O ( 0.000000, 0.000000, -0.001384) 41 O ( 0.000000, 0.000000, -0.033927) 42 O ( 0.000000, 0.000000, -0.032683) 43 O ( 0.000000, 0.000000, -0.161688) 44 O ( 0.000000, 0.000000, -0.161970) 45 O ( 0.000000, 0.000000, -0.160121) 46 Ru ( 0.000000, 0.000000, 0.317954) 47 Ru ( 0.000000, 0.000000, -0.664266) 48 Ru ( 0.000000, 0.000000, 0.081894) 49 Ru ( 0.000000, 0.000000, -0.090907) 50 Ru ( 0.000000, 0.000000, 0.097540) 51 Ru ( 0.000000, 0.000000, -0.002577) 52 Ru ( 0.000000, 0.000000, 0.057054) 53 Ru ( 0.000000, 0.000000, -1.154973) 54 Ru ( 0.000000, 0.000000, 0.320835) 55 Ru ( 0.000000, 0.000000, -0.635505) 56 Ru ( 0.000000, 0.000000, 0.080952) 57 Ru ( 0.000000, 0.000000, -0.012962) 58 Ru ( 0.000000, 0.000000, 0.095563) 59 Ru ( 0.000000, 0.000000, 0.204622) 60 Ru ( 0.000000, 0.000000, 0.045402) 61 Ru ( 0.000000, 0.000000, 0.259091) 62 Ru ( 0.000000, 0.000000, 0.341201) 63 Ru ( 0.000000, 0.000000, -0.635220) 64 Ru ( 0.000000, 0.000000, 0.062880) 65 Ru ( 0.000000, 0.000000, -0.013400) 66 Ru ( 0.000000, 0.000000, -0.187342) 67 Ru ( 0.000000, 0.000000, 0.201121) 68 Ru ( 0.000000, 0.000000, 0.250227) 69 O ( 0.000000, 0.000000, 0.037072) 70 O ( 0.000000, 0.000000, 0.046351) 71 Ni ( 0.000000, 0.000000, -1.164451) 72 O ( 0.000000, 0.000000, -0.019968) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +393.435321 Potential: -552.238371 External: +0.000000 XC: -382.969297 Entropy (-ST): -0.319270 Local: +22.871238 -------------------------- Free energy: -519.220378 Extrapolated: -519.060743 Dipole-layer corrected work functions: 5.630233, 6.223482 eV Spin contamination: 3.155289 electrons Fermi level: -5.92686 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.89642 0.11744 -6.09927 0.32306 0 338 -5.86375 0.07354 -6.06483 0.31348 0 339 -5.80169 0.02521 -5.99214 0.26226 0 340 -5.78097 0.01710 -5.95422 0.21117 1 337 -5.94246 0.19246 -6.10182 0.32356 1 338 -5.86571 0.07580 -6.03746 0.30044 1 339 -5.78516 0.01850 -5.99454 0.26491 1 340 -5.73209 0.00664 -5.89407 0.11390 No gap Forces in eV/Ang: 0 O 0.00001 -0.03396 -0.31515 1 O 0.00050 -0.02215 0.43706 2 O -0.46569 0.00022 -0.67241 3 O 0.46575 0.00039 -0.67248 4 O -0.00096 0.05582 -0.11442 5 O -0.00199 0.15843 0.23245 6 O 0.02709 -0.00078 -0.06794 7 O -0.02595 -0.00126 -0.07198 8 O -0.00704 -0.02212 -0.14396 9 O -0.01141 0.02406 0.19519 10 O 0.25981 0.01265 0.02625 11 O -0.12611 -0.00238 0.04321 12 O 0.01078 0.04314 0.07024 13 O -0.43298 0.01928 -0.03009 14 O 0.00001 0.03135 -0.31500 15 O 0.00051 0.02473 0.43848 16 O -0.47032 -0.01741 -0.67572 17 O 0.47063 -0.01744 -0.67600 18 O -0.00164 -0.02813 -0.11011 19 O -0.00273 -0.17100 0.23152 20 O -0.03546 0.01273 -0.06262 21 O 0.03596 0.01324 -0.06659 22 O -0.00746 0.02434 -0.08523 23 O -0.00181 -0.02665 0.19240 24 O -0.13891 -0.01751 0.03545 25 O 0.27988 -0.00319 0.04506 26 O 0.00974 -0.09660 0.04383 27 O -0.05981 -0.00006 0.03333 28 O 0.24251 -0.10085 0.05785 29 O -0.00071 -0.00070 -0.33641 30 O 0.00022 -0.00100 0.35813 31 O -0.47054 0.01680 -0.67584 32 O 0.47115 0.01715 -0.67604 33 O -0.00954 -0.01630 -0.02120 34 O -0.00201 -0.00670 0.18890 35 O -0.03562 -0.01444 -0.06401 36 O 0.03581 -0.01458 -0.06777 37 O -0.01492 -0.01002 -0.14934 38 O 0.00921 0.01451 0.37867 39 O -0.18744 0.02716 0.04065 40 O 0.31667 0.01851 0.04250 41 O -0.01026 0.06310 0.02900 42 O 0.21159 0.19112 0.05228 43 O -0.00005 0.00353 1.62066 44 O 0.00018 -0.00319 1.62118 45 O -0.00029 0.00012 1.65793 46 Ru -0.00005 -0.01817 1.63167 47 Ru -0.00057 -0.00060 -2.51546 48 Ru 0.00041 0.04824 0.48777 49 Ru -0.00315 0.00159 -0.33855 50 Ru -0.07587 -0.17231 -0.00635 51 Ru -0.00827 -0.00781 -0.09320 52 Ru 0.10969 -0.07827 0.38598 53 Ru 0.19804 0.06262 0.07273 54 Ru -0.00017 0.01775 1.63055 55 Ru -0.00030 0.00635 -2.48874 56 Ru 0.00095 -0.06157 0.48619 57 Ru -0.00165 0.08170 -0.35168 58 Ru -0.06922 0.12726 -0.02162 59 Ru -0.03092 0.03590 -0.14174 60 Ru 0.06250 0.05012 -0.29548 61 Ru -0.06222 0.03475 0.06580 62 Ru 0.00036 0.00057 1.64596 63 Ru -0.00048 -0.00587 -2.48893 64 Ru 0.00010 0.00475 0.49524 65 Ru -0.00124 -0.07869 -0.35055 66 Ru -0.06863 0.01947 0.00975 67 Ru -0.02756 -0.06045 -0.12046 68 Ru -0.11195 -0.07141 0.05205 69 O 0.03196 0.03062 0.32680 70 O 0.01109 -0.06702 -0.42206 71 Ni -0.02161 -0.03430 -0.08159 72 O -0.14237 0.05250 0.01163 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ORu O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196096 0.001439 20.175167 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.001246 -0.005568 23.349969 ( 0.0000, 0.0000, 0.0000) 9 O 3.197894 -0.025307 22.770646 ( 0.0000, 0.0000, 0.0000) 10 O 1.251503 1.551165 21.422740 ( 0.0000, 0.0000, 0.0000) 11 O 5.142638 1.551041 21.422244 ( 0.0000, 0.0000, 0.0000) 12 O -0.001599 0.037212 25.803178 ( 0.0000, 0.0000, 0.0000) 13 O 4.410659 1.552184 24.675917 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196238 3.104278 20.175675 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001129 3.108574 23.349724 ( 0.0000, 0.0000, 0.0000) 23 O 3.198396 3.130070 22.770002 ( 0.0000, 0.0000, 0.0000) 24 O 1.237842 4.666541 21.413793 ( 0.0000, 0.0000, 0.0000) 25 O 5.155925 4.666626 21.413418 ( 0.0000, 0.0000, 0.0000) 26 O -0.001080 3.064551 25.804109 ( 0.0000, 0.0000, 0.0000) 27 O 4.453655 4.681195 24.777119 ( 0.0000, 0.0000, 0.0000) 28 O 1.939386 4.685755 24.770417 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195922 6.216209 20.176955 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002964 6.214616 23.404507 ( 0.0000, 0.0000, 0.0000) 38 O 3.196612 6.215868 22.573878 ( 0.0000, 0.0000, 0.0000) 39 O 1.238012 7.764334 21.414035 ( 0.0000, 0.0000, 0.0000) 40 O 5.155906 7.764394 21.413477 ( 0.0000, 0.0000, 0.0000) 41 O 4.452267 7.744405 24.778201 ( 0.0000, 0.0000, 0.0000) 42 O 1.938392 7.743170 24.771280 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000384 -0.007948 21.399408 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196907 1.552451 21.499431 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193730 -0.036833 24.946039 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001646 1.551541 24.715936 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000512 3.112670 21.399122 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196821 4.629474 21.454689 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195742 3.138795 24.947022 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000642 4.605367 24.616552 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000716 6.215526 21.418443 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196855 7.802155 21.454762 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.002042 7.822641 24.617134 ( 0.0000, 0.0000, 0.0000) 69 O 3.181131 3.038097 26.637840 ( 0.0000, 0.0000, 0.0000) 70 O 3.182503 0.064960 26.638080 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.197181 6.214045 24.507609 ( 0.0000, 0.0000, 1.1000) 72 O 1.980708 1.551386 24.668388 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:14:15 -2.12 +inf -527.365117 3 1 -2.4034 iter: 2 08:15:10 -1.30 -1.61 -622.299755 36 1 -1.0707 iter: 3 08:16:05 -1.63 -1.20 -520.610401 35 1 -1.2653 iter: 4 08:16:59 -2.27 -2.04 -519.391671 4 1 -1.7748 iter: 5 08:17:54 -2.38 -2.32 -519.068052 3 1 -2.6403 iter: 6 08:18:49 -3.38 -2.50 -519.039923 3 1 -2.5630 iter: 7 08:19:44 -3.45 -2.65 -519.004836 3 1 -3.0856 iter: 8 08:20:39 -3.62 -2.92 -519.029442 3 1 -3.2802 iter: 9 08:21:34 -3.52 -2.98 -519.088795 2 1 -3.7031 iter: 10 08:22:28 -3.79 -3.05 -519.090580 2 1 -3.7371 iter: 11 08:23:23 -4.01 -3.11 -519.090930 2 1 -3.7223 iter: 12 08:24:18 -4.33 -3.16 -519.092960 2 1 -3.6893 iter: 13 08:25:12 -4.81 -3.12 -519.088785 2 1 -3.6597 iter: 14 08:26:07 -5.03 -3.22 -519.088194 2 1 -3.6246 iter: 15 08:27:02 -4.84 -3.26 -519.088048 2 1 -3.5569 iter: 16 08:27:56 -4.96 -3.33 -519.088526 2 1 -3.5086 iter: 17 08:28:51 -5.12 -3.39 -519.087622 2 1 -3.5206 iter: 18 08:29:46 -5.08 -3.40 -519.087157 2 1 -3.4961 iter: 19 08:30:40 -5.14 -3.51 -519.087093 2 1 -3.4682 iter: 20 08:31:35 -5.05 -3.60 -519.088991 3 1 -3.4376 iter: 21 08:32:30 -5.37 -3.48 -519.086907 2 1 -3.4521 iter: 22 08:33:24 -5.62 -3.68 -519.086772 2 1 -3.4413 iter: 23 08:34:19 -5.58 -3.83 -519.086979 2 1 -3.4384 iter: 24 08:35:14 -5.93 -3.84 -519.087521 2 1 -3.4096 iter: 25 08:36:08 -5.80 -3.87 -519.088236 2 1 -3.3608 iter: 26 08:37:03 -5.55 -3.84 -519.089150 2 1 -3.2993 iter: 27 08:37:57 -5.19 -3.76 -519.090554 2 1 -3.1828 iter: 28 08:38:52 -5.37 -3.67 -519.091130 2 1 -3.1572 iter: 29 08:39:47 -5.77 -3.67 -519.091495 2 1 -3.1644 iter: 30 08:40:41 -6.04 -3.63 -519.091028 2 1 -3.1595 iter: 31 08:41:36 -5.85 -3.65 -519.090594 2 1 -3.1553 iter: 32 08:42:31 -6.43 -3.64 -519.090559 2 1 -3.1603 iter: 33 08:43:25 -5.99 -3.70 -519.090370 2 1 -3.1705 iter: 34 08:44:20 -5.80 -3.80 -519.090262 2 1 -3.1741 iter: 35 08:45:15 -5.95 -3.93 -519.090068 2 1 -3.1859 iter: 36 08:46:09 -6.07 -4.01 -519.090026 2 1 -3.2032 Converged after 36 iterations. Dipole moment: (-56.440250, -50.271057, -0.191534) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -3.183281) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.010754) 1 O ( 0.000000, 0.000000, -0.027585) 2 O ( 0.000000, 0.000000, 0.025130) 3 O ( 0.000000, 0.000000, 0.025107) 4 O ( 0.000000, 0.000000, 0.017752) 5 O ( 0.000000, 0.000000, -0.007288) 6 O ( 0.000000, 0.000000, -0.000256) 7 O ( 0.000000, 0.000000, -0.000201) 8 O ( 0.000000, 0.000000, 0.004338) 9 O ( 0.000000, 0.000000, 0.007482) 10 O ( 0.000000, 0.000000, 0.001539) 11 O ( 0.000000, 0.000000, 0.001569) 12 O ( 0.000000, 0.000000, -0.162463) 13 O ( 0.000000, 0.000000, -0.020829) 14 O ( 0.000000, 0.000000, 0.010759) 15 O ( 0.000000, 0.000000, -0.027579) 16 O ( 0.000000, 0.000000, 0.025899) 17 O ( 0.000000, 0.000000, 0.025904) 18 O ( 0.000000, 0.000000, 0.017566) 19 O ( 0.000000, 0.000000, -0.007236) 20 O ( 0.000000, 0.000000, 0.000822) 21 O ( 0.000000, 0.000000, 0.000837) 22 O ( 0.000000, 0.000000, 0.004150) 23 O ( 0.000000, 0.000000, 0.007533) 24 O ( 0.000000, 0.000000, -0.001182) 25 O ( 0.000000, 0.000000, -0.001169) 26 O ( 0.000000, 0.000000, -0.162514) 27 O ( 0.000000, 0.000000, -0.031254) 28 O ( 0.000000, 0.000000, -0.031119) 29 O ( 0.000000, 0.000000, 0.019850) 30 O ( 0.000000, 0.000000, -0.023267) 31 O ( 0.000000, 0.000000, 0.025889) 32 O ( 0.000000, 0.000000, 0.025884) 33 O ( 0.000000, 0.000000, 0.011632) 34 O ( 0.000000, 0.000000, -0.003923) 35 O ( 0.000000, 0.000000, 0.000805) 36 O ( 0.000000, 0.000000, 0.000829) 37 O ( 0.000000, 0.000000, 0.000063) 38 O ( 0.000000, 0.000000, -0.033671) 39 O ( 0.000000, 0.000000, -0.001144) 40 O ( 0.000000, 0.000000, -0.001127) 41 O ( 0.000000, 0.000000, -0.031433) 42 O ( 0.000000, 0.000000, -0.031565) 43 O ( 0.000000, 0.000000, -0.162323) 44 O ( 0.000000, 0.000000, -0.162342) 45 O ( 0.000000, 0.000000, -0.160972) 46 Ru ( 0.000000, 0.000000, 0.345549) 47 Ru ( 0.000000, 0.000000, -0.669100) 48 Ru ( 0.000000, 0.000000, 0.082589) 49 Ru ( 0.000000, 0.000000, -0.091170) 50 Ru ( 0.000000, 0.000000, 0.098850) 51 Ru ( 0.000000, 0.000000, 0.008413) 52 Ru ( 0.000000, 0.000000, 0.044699) 53 Ru ( 0.000000, 0.000000, -1.174432) 54 Ru ( 0.000000, 0.000000, 0.345952) 55 Ru ( 0.000000, 0.000000, -0.641348) 56 Ru ( 0.000000, 0.000000, 0.082422) 57 Ru ( 0.000000, 0.000000, -0.014748) 58 Ru ( 0.000000, 0.000000, 0.098305) 59 Ru ( 0.000000, 0.000000, 0.200559) 60 Ru ( 0.000000, 0.000000, 0.043708) 61 Ru ( 0.000000, 0.000000, 0.271833) 62 Ru ( 0.000000, 0.000000, 0.369453) 63 Ru ( 0.000000, 0.000000, -0.641564) 64 Ru ( 0.000000, 0.000000, 0.064116) 65 Ru ( 0.000000, 0.000000, -0.014903) 66 Ru ( 0.000000, 0.000000, -0.181230) 67 Ru ( 0.000000, 0.000000, 0.202252) 68 Ru ( 0.000000, 0.000000, 0.269207) 69 O ( 0.000000, 0.000000, 0.037063) 70 O ( 0.000000, 0.000000, 0.037791) 71 Ni ( 0.000000, 0.000000, -1.163735) 72 O ( 0.000000, 0.000000, -0.021301) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +390.990004 Potential: -550.113897 External: +0.000000 XC: -382.675025 Entropy (-ST): -0.317313 Local: +22.867548 -------------------------- Free energy: -519.248683 Extrapolated: -519.090026 Dipole-layer corrected work functions: 5.638413, 6.219510 eV Spin contamination: 3.281628 electrons Fermi level: -5.92896 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.90146 0.12196 -6.10802 0.32430 0 338 -5.86568 0.07333 -6.06690 0.31347 0 339 -5.79902 0.02307 -5.98968 0.25702 0 340 -5.78447 0.01755 -5.95600 0.21066 1 337 -5.94572 0.19435 -6.10429 0.32362 1 338 -5.87173 0.08050 -6.03665 0.29867 1 339 -5.78304 0.01708 -5.99571 0.26388 1 340 -5.73485 0.00673 -5.89446 0.11135 No gap Forces in eV/Ang: 0 O 0.00009 -0.03277 -0.31972 1 O 0.00094 -0.02169 0.43412 2 O -0.45998 -0.00008 -0.68126 3 O 0.46013 -0.00001 -0.68124 4 O -0.00257 -0.00480 -0.00322 5 O 0.00033 0.15421 0.23614 6 O 0.03086 -0.00090 -0.07644 7 O -0.03173 -0.00081 -0.07888 8 O 0.00291 -0.00236 0.00582 9 O -0.00263 0.00031 0.01215 10 O 0.00865 -0.00355 -0.00022 11 O -0.00779 -0.00354 -0.00102 12 O -0.00085 0.00930 0.02732 13 O -0.00679 -0.00106 -0.00674 14 O 0.00010 0.02977 -0.31926 15 O 0.00082 0.02321 0.43395 16 O -0.46465 -0.01705 -0.68451 17 O 0.46463 -0.01696 -0.68438 18 O -0.00135 0.00168 -0.00545 19 O 0.00017 -0.16824 0.23600 20 O -0.03229 0.01308 -0.06684 21 O 0.03119 0.01281 -0.06918 22 O 0.00568 0.00331 -0.00028 23 O -0.00668 -0.00084 0.00395 24 O -0.00554 -0.00356 0.00187 25 O 0.00997 -0.00358 0.00731 26 O 0.00605 -0.01219 0.03277 27 O -0.00779 0.00888 0.01560 28 O -0.00958 -0.01256 0.01053 29 O 0.00008 -0.00047 -0.34131 30 O 0.00075 0.00014 0.36171 31 O -0.46469 0.01697 -0.68451 32 O 0.46478 0.01697 -0.68436 33 O -0.00145 -0.00215 0.00081 34 O 0.00072 -0.00577 0.17874 35 O -0.03120 -0.01529 -0.06815 36 O 0.02997 -0.01521 -0.07077 37 O -0.00421 -0.00023 -0.00059 38 O 0.00393 -0.00478 0.01610 39 O -0.00890 0.00090 0.00370 40 O 0.00990 0.00016 0.00915 41 O -0.00865 0.00263 0.01120 42 O -0.00524 0.00880 0.01007 43 O 0.00011 0.00477 1.61071 44 O 0.00020 -0.00435 1.61088 45 O 0.00000 0.00026 1.64567 46 Ru 0.00005 -0.01754 1.62058 47 Ru -0.00056 -0.00032 -2.54262 48 Ru -0.00380 0.06454 0.45098 49 Ru 0.00101 0.00168 -0.37271 50 Ru -0.00042 -0.00459 -0.01143 51 Ru 0.00138 0.00024 0.00326 52 Ru 0.01165 0.00916 0.00770 53 Ru -0.01636 -0.00689 0.00702 54 Ru -0.00001 0.01749 1.62003 55 Ru -0.00036 0.00184 -2.51059 56 Ru -0.00380 -0.07167 0.45285 57 Ru 0.00106 0.07331 -0.37011 58 Ru 0.00091 0.00139 -0.00754 59 Ru 0.00252 0.00801 0.00972 60 Ru -0.00895 -0.01416 -0.00167 61 Ru 0.00640 -0.00288 0.01110 62 Ru 0.00003 0.00006 1.63416 63 Ru -0.00047 -0.00185 -2.51091 64 Ru -0.00327 -0.00172 0.48960 65 Ru 0.00103 -0.06978 -0.37019 66 Ru -0.00084 -0.00113 0.00429 67 Ru 0.00403 -0.00956 0.00376 68 Ru 0.00781 -0.00343 0.00272 69 O 0.02178 0.00707 0.00657 70 O 0.02279 -0.01134 -0.01167 71 Ni 0.00036 -0.00104 0.01003 72 O 0.01698 0.00580 0.00179 Writing to Ni-B12-re-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 10.221 10.220 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 676.437 676.437 1.2% | Hamiltonian: 27.797 0.014 0.0% | Atomic: 2.993 0.023 0.0% | XC Correction: 2.970 2.970 0.0% | Calculate atomic Hamiltonians: 0.331 0.331 0.0% | Communicate: 10.247 10.247 0.0% | Hartree integrate/restrict: 0.238 0.238 0.0% | Initialize Hamiltonian: 0.001 0.001 0.0% | Poisson: 5.549 2.573 0.0% | Communicate bwd 0: 0.551 0.551 0.0% | Communicate bwd 1: 0.532 0.532 0.0% | Communicate fwd 0: 0.438 0.438 0.0% | Communicate fwd 1: 0.587 0.587 0.0% | fft: 0.390 0.390 0.0% | fft2: 0.477 0.477 0.0% | XC 3D grid: 8.400 8.400 0.0% | vbar: 0.024 0.024 0.0% | LCAO initialization: 11.265 0.666 0.0% | LCAO eigensolver: 2.460 0.003 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 1.793 1.793 0.0% | Orbital Layouts: 0.659 0.659 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.005 0.005 0.0% | LCAO to grid: 6.938 6.938 0.0% | Set positions (LCAO WFS): 1.201 0.975 0.0% | Basic WFS set positions: 0.002 0.002 0.0% | Basis functions set positions: 0.000 0.000 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.106 0.106 0.0% | mktci: 0.117 0.117 0.0% | Redistribute: 0.033 0.033 0.0% | SCF-cycle: 51859.266 337.218 0.6% | Davidson: 50492.816 9908.883 18.0% |------| Apply hamiltonian: 1392.996 1392.996 2.5% || Subspace diag: 7282.919 0.391 0.0% | calc_h_matrix: 2926.904 1913.280 3.5% || Apply hamiltonian: 1013.624 1013.624 1.8% || diagonalize: 425.770 425.770 0.8% | rotate_psi: 3929.854 3929.854 7.2% |--| calc. matrices: 21027.355 14023.583 25.5% |---------| Apply hamiltonian: 7003.772 7003.772 12.7% |----| diagonalize: 3170.764 3170.764 5.8% |-| rotate_psi: 7709.899 7709.899 14.0% |-----| Density: 131.430 0.021 0.0% | Atomic density matrices: 16.343 16.343 0.0% | Mix: 8.065 8.065 0.0% | Multipole moments: 0.534 0.534 0.0% | Pseudo density: 106.467 106.445 0.2% | Symmetrize density: 0.022 0.022 0.0% | Hamiltonian: 681.953 0.349 0.0% | Atomic: 73.727 0.594 0.0% | XC Correction: 73.133 73.133 0.1% | Calculate atomic Hamiltonians: 8.016 8.016 0.0% | Communicate: 252.620 252.620 0.5% | Hartree integrate/restrict: 6.070 6.070 0.0% | Poisson: 134.591 61.621 0.1% | Communicate bwd 0: 13.420 13.420 0.0% | Communicate bwd 1: 13.156 13.156 0.0% | Communicate fwd 0: 10.684 10.684 0.0% | Communicate fwd 1: 14.355 14.355 0.0% | fft: 9.584 9.584 0.0% | fft2: 11.772 11.772 0.0% | XC 3D grid: 206.006 206.006 0.4% | vbar: 0.573 0.573 0.0% | Orthonormalize: 215.849 0.024 0.0% | calc_s_matrix: 34.310 34.310 0.1% | inverse-cholesky: 105.919 105.919 0.2% | projections: 0.004 0.004 0.0% | rotate_psi_s: 75.592 75.592 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 2347.566 2347.566 4.3% |-| ------------------------------------------------------------------- Total: 54932.585 100.0% Memory usage: 719.14 MiB Date: Mon Sep 26 08:46:29 2022