___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node427.cluster Date: Tue Sep 27 10:10:37 2022 Arch: x86_64 Pid: 15106 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 40 Input parameters: convergence: {eigenstates: 1e-06} h: 0.2 kpts: [3 2 1] maxiter: 800 mixer: {backend: pulay, beta: 0.02, method: difference, nmaxold: 3, weight: 100.0} occupations: {name: fermi-dirac, width: 0.05} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} spinpol: True xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 Using partial waves for O as LCAO basis Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 Using partial waves for Ru as LCAO basis Ni-setup: name: Nickel id: 67af12844637c2bfa1919a3ee5b47106 Z: 28 valence: 16 core: 12 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ni.RPBE.gz compensation charges: gauss, rc=0.36, lmax=2 cutoffs: 2.14(filt), 1.98(core), valence states: energy radius 4s(2.00) -5.557 1.164 3p(6.00) -71.403 1.207 4p(0.00) -1.222 1.207 3d(8.00) -8.814 1.138 *s 21.654 1.164 *d 18.397 1.138 Using partial waves for Ni as LCAO basis H-setup: name: Hydrogen id: ea3f9156a1dc40d47a60fdce8f8bd75d Z: 1 valence: 1 core: 0 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/H.RPBE.gz compensation charges: gauss, rc=0.15, lmax=2 cutoffs: 0.85(filt), 0.53(core), valence states: energy radius 1s(1.00) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis Reference energy: -2812553.509502 Spin-polarized calculation. Magnetic moment: 3.300000 Occupation numbers: Fermi-Dirac: width=0.0500 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 1e-06 eV^2 Maximum number of iterations: 800 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: difference Backend: pulay Linear mixing parameter: 0.02 Mixing with 3 old densities Damping of long wave oscillations: 100 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 97.07 MiB Calculator: 434.44 MiB Density: 13.22 MiB Arrays: 4.20 MiB Localized functions: 7.85 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: 417.58 MiB Arrays psit_nG: 291.09 MiB Eigensolver: 124.37 MiB Projections: 1.02 MiB Projectors: 1.10 MiB Total number of cores used: 40 Parallelization over k-points and spin: 2 Domain decomposition: 1 x 2 x 10 Number of atoms: 74 Number of atomic orbitals: 506 Number of bands in calculation: 414 Bands to converge: occupied states only Number of valence electrons: 679 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 414 bands from LCAO basis set H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197745 0.001842 20.148732 ( 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 0.004016 0.102733 23.350366 ( 0.0000, 0.0000, 0.0000) 9 O 3.196871 0.004956 22.720851 ( 0.0000, 0.0000, 0.0000) 10 O 1.250454 1.568942 21.397556 ( 0.0000, 0.0000, 0.0000) 11 O 5.145195 1.568574 21.398576 ( 0.0000, 0.0000, 0.0000) 12 O 0.003657 0.096987 25.949199 ( 0.0000, 0.0000, 0.0000) 13 O 4.401856 1.488301 24.774655 ( 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 3.197976 3.115848 20.161002 ( 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 0.005717 3.075484 23.372640 ( 0.0000, 0.0000, 0.0000) 23 O 3.196635 3.105065 22.605799 ( 0.0000, 0.0000, 0.0000) 24 O 1.235328 4.668232 21.413071 ( 0.0000, 0.0000, 0.0000) 25 O 5.160505 4.667882 21.413643 ( 0.0000, 0.0000, 0.0000) 26 O 0.000945 3.049944 25.739173 ( 0.0000, 0.0000, 0.0000) 27 O 4.450477 4.674590 24.740088 ( 0.0000, 0.0000, 0.0000) 28 O 1.948405 4.677562 24.778020 ( 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 3.197945 6.224883 20.163893 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.002377 6.134816 23.395483 ( 0.0000, 0.0000, 0.0000) 38 O 3.197114 6.238141 22.588398 ( 0.0000, 0.0000, 0.0000) 39 O 1.240796 7.786763 21.438242 ( 0.0000, 0.0000, 0.0000) 40 O 5.155243 7.787164 21.440391 ( 0.0000, 0.0000, 0.0000) 41 O -0.067850 6.154662 26.050971 ( 0.0000, 0.0000, 0.0000) 42 O 4.417363 7.783526 24.766743 ( 0.0000, 0.0000, 0.0000) 43 O 1.984697 7.769031 24.780015 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000059 0.021335 21.435419 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196904 1.520589 21.458411 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.207275 -0.049136 25.124565 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008719 1.447899 24.745182 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000025 3.115933 21.415398 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197423 4.667843 21.419655 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.001310 4.642272 24.663879 ( 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 0.000423 6.229370 21.455087 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197710 7.825983 21.464280 ( 0.0000, 0.0000, 0.0000) 68 O 3.200199 -0.030058 26.800351 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.206216 6.214486 24.558428 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.202669 3.120112 24.564325 ( 0.0000, 0.0000, 1.1000) 71 O 2.008344 1.493546 24.780147 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.004774 7.789582 24.747525 ( 0.0000, 0.0000, 1.1000) 73 H 0.722727 6.130863 26.621308 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:11:51 +0.76 +inf -650.775029 4 1 +0.1282 iter: 2 10:12:46 -0.28 -1.00 -632.927189 37 1 +0.0833 iter: 3 10:13:41 -0.50 -1.02 -689.572049 37 1 +0.7219 iter: 4 10:14:36 -0.71 -0.98 -576.783638 38 1 +0.1657 iter: 5 10:15:31 -0.70 -1.12 -550.128045 38 1 +0.6054 iter: 6 10:16:26 -0.83 -1.24 -534.499043 4 1 +0.2431 iter: 7 10:17:21 -0.82 -1.32 -585.433056 3 1 -0.0048 iter: 8 10:18:15 -1.15 -1.20 -527.894032 34 1 +0.3549 iter: 9 10:19:10 -1.51 -1.42 -520.727986 4 1 +0.1837 iter: 10 10:20:05 -2.29 -1.50 -520.474583 4 1 +0.2746 iter: 11 10:21:00 -2.23 -1.50 -519.432641 3 1 +0.4086 iter: 12 10:21:55 -2.16 -1.54 -519.152872 4 1 +0.4287 iter: 13 10:22:50 -2.24 -1.57 -518.895760 3 1 +0.7533 iter: 14 10:23:45 -2.56 -1.61 -518.973452 4 1 +0.5302 iter: 15 10:24:40 -2.56 -1.63 -518.852096 4 1 +0.8286 iter: 16 10:25:35 -2.45 -1.68 -518.880471 3 1 +0.7963 iter: 17 10:26:30 -2.39 -1.74 -520.385959 4 1 +1.0713 iter: 18 10:27:25 -2.39 -1.77 -519.544119 3 1 +1.0189 iter: 19 10:28:20 -2.74 -1.91 -519.721290 4 1 +1.7882 iter: 20 10:29:15 -2.66 -1.97 -519.726514 3 1 +1.2632 iter: 21 10:30:10 -2.66 -2.05 -519.766819 3 1 +1.6438 iter: 22 10:31:05 -2.86 -2.02 -519.804084 3 1 +1.3459 iter: 23 10:31:59 -2.99 -2.01 -519.585750 3 1 +2.2414 iter: 24 10:32:54 -2.97 -2.02 -519.395781 3 1 +1.8078 iter: 25 10:33:49 -2.99 -2.04 -519.290130 3 1 +2.1388 iter: 26 10:34:44 -3.11 -2.05 -519.280773 3 1 +1.5955 iter: 27 10:35:39 -3.20 -2.05 -519.253329 3 1 +1.6460 iter: 28 10:36:34 -3.56 -2.07 -519.277097 3 1 +1.7590 iter: 29 10:37:29 -3.65 -2.08 -519.210418 3 1 +1.8706 iter: 30 10:38:24 -2.97 -2.10 -519.007721 4 1 +1.7525 iter: 31 10:39:19 -2.66 -2.25 -518.962046 4 1 +1.8767 iter: 32 10:40:14 -2.98 -2.36 -518.891206 3 1 +1.4931 iter: 33 10:41:09 -3.46 -2.41 -519.103467 3 1 +1.3971 iter: 34 10:42:04 -3.63 -2.27 -518.900685 3 1 +1.5691 iter: 35 10:42:59 -3.61 -2.47 -518.872964 3 1 +1.5446 iter: 36 10:43:54 -3.99 -2.58 -518.895239 3 1 +1.5723 iter: 37 10:44:49 -3.59 -2.56 -518.902801 3 1 +1.4415 iter: 38 10:45:44 -3.70 -2.64 -518.897839 3 1 +1.3031 iter: 39 10:46:39 -4.12 -2.73 -518.867940 3 1 +1.7151 iter: 40 10:47:33 -4.16 -2.81 -518.904933 3 1 +1.7959 iter: 41 10:48:28 -3.83 -2.65 -518.858554 3 1 +1.8092 iter: 42 10:49:23 -3.94 -2.88 -518.853838 3 1 +1.8686 iter: 43 10:50:18 -4.59 -2.91 -518.861390 3 1 +1.7669 iter: 44 10:51:13 -4.43 -2.92 -518.864089 3 1 +1.7605 iter: 45 10:52:08 -4.48 -2.97 -518.867233 3 1 +1.7300 iter: 46 10:53:03 -4.21 -3.06 -518.883986 3 1 +1.4992 iter: 47 10:53:58 -4.90 -3.09 -518.887345 3 1 +1.4794 iter: 48 10:54:53 -4.67 -3.03 -518.894031 3 1 +1.2881 iter: 49 10:55:48 -4.89 -3.16 -518.888469 3 1 +1.3755 iter: 50 10:56:43 -4.94 -3.27 -518.881802 2 1 +1.5016 iter: 51 10:57:38 -5.09 -3.30 -518.882314 2 1 +1.4547 iter: 52 10:58:33 -4.92 -3.30 -518.888695 2 1 +1.3393 iter: 53 10:59:28 -4.69 -3.43 -518.889804 2 1 +1.2998 iter: 54 11:00:23 -4.81 -3.47 -518.901441 2 1 +1.0479 iter: 55 11:01:18 -4.44 -3.43 -518.895628 2 1 +1.2806 iter: 56 11:02:13 -4.52 -3.47 -518.913841 2 1 +0.8010 iter: 57 11:03:08 -4.05 -3.46 -518.908465 2 1 +1.5455 iter: 58 11:04:03 -4.46 -3.33 -518.921582 2 1 +1.1335 iter: 59 11:04:58 -4.12 -3.38 -518.913653 2 1 +2.2658 iter: 60 11:05:53 -4.44 -3.34 -518.935118 2 1 +2.1736 iter: 61 11:06:48 -4.20 -3.26 -518.904075 2 1 +2.6177 iter: 62 11:07:43 -4.40 -3.38 -518.934174 2 1 +2.7419 iter: 63 11:08:38 -4.41 -3.37 -518.896682 2 1 +2.6569 iter: 64 11:09:33 -4.31 -3.45 -518.893201 2 1 +2.8467 iter: 65 11:10:28 -4.64 -3.46 -518.914801 2 1 +2.9376 iter: 66 11:11:23 -4.76 -3.44 -518.914544 2 1 +3.1747 iter: 67 11:12:18 -4.43 -3.39 -518.950193 2 1 +3.1795 iter: 68 11:13:13 -4.57 -3.18 -518.962055 2 1 +3.5523 iter: 69 11:14:08 -4.41 -3.33 -518.961205 2 1 +3.0362 iter: 70 11:15:03 -4.16 -3.22 -519.012230 3 1 +3.8543 iter: 71 11:15:58 -4.42 -3.05 -519.039951 2 1 +3.7230 iter: 72 11:16:53 -4.30 -3.00 -519.054159 2 1 +4.2516 iter: 73 11:17:48 -3.93 -3.04 -519.143834 3 1 +4.4359 iter: 74 11:18:43 -4.12 -2.73 -519.116651 3 1 +4.7295 iter: 75 11:19:38 -4.23 -3.07 -519.146374 3 1 +4.9880 iter: 76 11:20:33 -4.02 -3.01 -519.191575 2 1 +5.4533 iter: 77 11:21:28 -4.89 -2.94 -519.184231 2 1 +5.3316 iter: 78 11:22:23 -4.25 -2.90 -519.218268 2 1 +5.7348 iter: 79 11:23:18 -3.96 -2.89 -519.235580 3 1 +5.4959 iter: 80 11:24:13 -4.10 -2.75 -519.238147 2 1 +5.9328 iter: 81 11:25:08 -4.33 -2.90 -519.249259 3 1 +6.0099 iter: 82 11:26:03 -4.29 -2.81 -519.254386 2 1 +6.2708 iter: 83 11:26:58 -4.09 -2.90 -519.284043 3 1 +6.5058 iter: 84 11:27:53 -3.62 -2.91 -519.314813 3 1 +6.8057 iter: 85 11:28:48 -4.07 -2.82 -519.339853 3 1 +6.7073 iter: 86 11:29:42 -4.26 -2.72 -519.337693 3 1 +6.8468 iter: 87 11:30:37 -4.14 -2.83 -519.311158 3 1 +6.7978 iter: 88 11:31:32 -4.13 -2.87 -519.301165 3 1 +6.7272 iter: 89 11:32:27 -4.18 -2.86 -519.310290 2 1 +6.6878 iter: 90 11:33:22 -4.15 -2.84 -519.307957 3 1 +6.4899 iter: 91 11:34:17 -4.40 -2.74 -519.286984 2 1 +6.5296 iter: 92 11:35:12 -4.28 -2.93 -519.285985 2 1 +6.4249 iter: 93 11:36:07 -4.33 -2.95 -519.280953 2 1 +6.4000 iter: 94 11:37:02 -4.77 -3.07 -519.281902 2 1 +6.3267 iter: 95 11:37:57 -4.74 -3.05 -519.284420 2 1 +6.3841 iter: 96 11:38:52 -4.78 -3.09 -519.278516 2 1 +6.2862 iter: 97 11:39:47 -5.07 -3.13 -519.276822 2 1 +6.2531 iter: 98 11:40:42 -5.02 -3.18 -519.275272 2 1 +6.2006 iter: 99 11:41:37 -4.85 -3.19 -519.277436 2 1 +6.2056 iter: 100 11:42:32 -5.27 -3.17 -519.273808 2 1 +6.1567 iter: 101 11:43:27 -5.46 -3.22 -519.273321 2 1 +6.1287 iter: 102 11:44:22 -5.33 -3.24 -519.272759 2 1 +6.1313 iter: 103 11:45:17 -5.17 -3.25 -519.275365 2 1 +6.1208 iter: 104 11:46:11 -5.21 -3.19 -519.272696 2 1 +6.0844 iter: 105 11:47:06 -5.28 -3.22 -519.272045 2 1 +6.0805 iter: 106 11:48:01 -5.24 -3.29 -519.271997 2 1 +6.0800 iter: 107 11:48:56 -5.33 -3.31 -519.272557 2 1 +6.0887 iter: 108 11:49:51 -4.99 -3.33 -519.277802 2 1 +5.9603 iter: 109 11:50:46 -4.84 -3.11 -519.271903 2 1 +6.0354 iter: 110 11:51:41 -5.60 -3.50 -519.271761 2 1 +6.0111 iter: 111 11:52:36 -5.27 -3.54 -519.272569 2 1 +5.9290 iter: 112 11:53:31 -5.26 -3.54 -519.274331 2 1 +5.8877 iter: 113 11:54:26 -5.32 -3.44 -519.272408 2 1 +6.0086 iter: 114 11:55:21 -4.66 -3.50 -519.275522 2 1 +5.7710 iter: 115 11:56:16 -4.85 -3.42 -519.275472 2 1 +5.6927 iter: 116 11:57:11 -5.34 -3.30 -519.276174 2 1 +5.7593 iter: 117 11:58:06 -5.45 -3.40 -519.274007 2 1 +5.7338 iter: 118 11:59:01 -5.60 -3.50 -519.273453 2 1 +5.7439 iter: 119 11:59:56 -5.78 -3.54 -519.273422 2 1 +5.7398 iter: 120 12:00:51 -5.99 -3.55 -519.274358 2 1 +5.7701 iter: 121 12:01:46 -5.94 -3.52 -519.273526 2 1 +5.7520 iter: 122 12:02:41 -5.90 -3.61 -519.273555 2 1 +5.7652 iter: 123 12:03:36 -5.68 -3.70 -519.274006 2 1 +5.7835 iter: 124 12:04:31 -5.48 -3.75 -519.274469 2 1 +5.7971 iter: 125 12:05:26 -6.36 -3.74 -519.274272 2 1 +5.7864 iter: 126 12:06:21 -6.29 -3.73 -519.274551 2 1 +5.7966 iter: 127 12:07:16 -6.29 -3.73 -519.274921 2 1 +5.8068 iter: 128 12:08:11 -6.14 -3.69 -519.274282 2 1 +5.7918 iter: 129 12:09:06 -6.02 -3.78 -519.274224 2 1 +5.7886 iter: 130 12:10:01 -6.64 -3.80 -519.274181 2 1 +5.7864 iter: 131 12:10:56 -6.33 -3.81 -519.274808 2 1 +5.8014 iter: 132 12:11:51 -6.31 -3.74 -519.274258 2 1 +5.7955 iter: 133 12:12:45 -6.59 -3.92 -519.274203 2 1 +5.7968 iter: 134 12:13:40 -6.59 -3.97 -519.274252 2 1 +5.8051 iter: 135 12:14:35 -6.79 -4.07 -519.274148 2 1 +5.8046 Converged after 135 iterations. Dipole moment: (-57.744813, -57.670350, -0.141204) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.797898) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012458) 1 O ( 0.000000, 0.000000, 0.027722) 2 O ( 0.000000, 0.000000, -0.021755) 3 O ( 0.000000, 0.000000, -0.021766) 4 O ( 0.000000, 0.000000, -0.020673) 5 O ( 0.000000, 0.000000, 0.006733) 6 O ( 0.000000, 0.000000, -0.000876) 7 O ( 0.000000, 0.000000, -0.001058) 8 O ( 0.000000, 0.000000, 0.043389) 9 O ( 0.000000, 0.000000, -0.010757) 10 O ( 0.000000, 0.000000, -0.001007) 11 O ( 0.000000, 0.000000, -0.000905) 12 O ( 0.000000, 0.000000, 0.273794) 13 O ( 0.000000, 0.000000, 0.045087) 14 O ( 0.000000, 0.000000, -0.005574) 15 O ( 0.000000, 0.000000, 0.026748) 16 O ( 0.000000, 0.000000, -0.024032) 17 O ( 0.000000, 0.000000, -0.024137) 18 O ( 0.000000, 0.000000, -0.005821) 19 O ( 0.000000, 0.000000, 0.011385) 20 O ( 0.000000, 0.000000, -0.001097) 21 O ( 0.000000, 0.000000, -0.001403) 22 O ( 0.000000, 0.000000, -0.032555) 23 O ( 0.000000, 0.000000, 0.075276) 24 O ( 0.000000, 0.000000, -0.001488) 25 O ( 0.000000, 0.000000, -0.000795) 26 O ( 0.000000, 0.000000, 0.026668) 27 O ( 0.000000, 0.000000, 0.055234) 28 O ( 0.000000, 0.000000, 0.044100) 29 O ( 0.000000, 0.000000, -0.020166) 30 O ( 0.000000, 0.000000, 0.025671) 31 O ( 0.000000, 0.000000, -0.027537) 32 O ( 0.000000, 0.000000, -0.027576) 33 O ( 0.000000, 0.000000, -0.005608) 34 O ( 0.000000, 0.000000, 0.002493) 35 O ( 0.000000, 0.000000, -0.000845) 36 O ( 0.000000, 0.000000, -0.001012) 37 O ( 0.000000, 0.000000, 0.023296) 38 O ( 0.000000, 0.000000, 0.058695) 39 O ( 0.000000, 0.000000, 0.001484) 40 O ( 0.000000, 0.000000, 0.002196) 41 O ( 0.000000, 0.000000, 0.058754) 42 O ( 0.000000, 0.000000, 0.035476) 43 O ( 0.000000, 0.000000, 0.038195) 44 O ( 0.000000, 0.000000, 0.162924) 45 O ( 0.000000, 0.000000, 0.163490) 46 O ( 0.000000, 0.000000, 0.163584) 47 Ru ( 0.000000, 0.000000, -0.365701) 48 Ru ( 0.000000, 0.000000, 0.661860) 49 Ru ( 0.000000, 0.000000, -0.098456) 50 Ru ( 0.000000, 0.000000, 0.095454) 51 Ru ( 0.000000, 0.000000, -0.178725) 52 Ru ( 0.000000, 0.000000, 0.037376) 53 Ru ( 0.000000, 0.000000, -0.005537) 54 Ru ( 0.000000, 0.000000, 0.745287) 55 Ru ( 0.000000, 0.000000, -0.259630) 56 Ru ( 0.000000, 0.000000, 0.660571) 57 Ru ( 0.000000, 0.000000, -0.102104) 58 Ru ( 0.000000, 0.000000, 0.000523) 59 Ru ( 0.000000, 0.000000, -0.084637) 60 Ru ( 0.000000, 0.000000, -0.029974) 61 Ru ( 0.000000, 0.000000, -0.453779) 62 Ru ( 0.000000, 0.000000, -0.404333) 63 Ru ( 0.000000, 0.000000, 0.662967) 64 Ru ( 0.000000, 0.000000, -0.098079) 65 Ru ( 0.000000, 0.000000, 0.068183) 66 Ru ( 0.000000, 0.000000, 0.109828) 67 Ru ( 0.000000, 0.000000, -0.137212) 68 O ( 0.000000, 0.000000, -0.012389) 69 Ni ( 0.000000, 0.000000, 1.000421) 70 Ni ( 0.000000, 0.000000, 1.187238) 71 O ( 0.000000, 0.000000, 0.044909) 72 Ni ( 0.000000, 0.000000, 1.171951) 73 H ( 0.000000, 0.000000, -0.000658) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +391.595665 Potential: -544.838647 External: +0.000000 XC: -389.822215 Entropy (-ST): -0.359827 Local: +23.970962 -------------------------- Free energy: -519.454062 Extrapolated: -519.274148 Dipole-layer corrected work functions: 5.631727, 6.060128 eV Spin contamination: 2.886181 electrons Fermi level: -5.84593 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06000 0.32879 -5.80628 0.10384 0 338 -6.03429 0.32580 -5.75655 0.04779 0 339 -5.95625 0.30027 -5.69298 0.01494 0 340 -5.92053 0.27213 -5.69250 0.01481 1 337 -6.05088 0.32789 -5.78868 0.08047 1 338 -5.97536 0.31004 -5.73382 0.03201 1 339 -5.95177 0.29751 -5.68615 0.01311 1 340 -5.91423 0.26558 -5.61153 0.00304 No gap Forces in eV/Ang: 0 O 0.00116 0.00050 -0.32293 1 O 0.00000 -0.00055 0.36951 2 O -0.47740 -0.00720 -0.68252 3 O 0.47640 -0.00846 -0.68181 4 O -0.00010 -0.00826 -0.01582 5 O -0.00041 -0.01372 0.53114 6 O 0.01230 0.02538 -0.08817 7 O -0.01108 0.02645 -0.08916 8 O 0.00245 0.00293 -0.01061 9 O 0.00024 -0.00990 0.01192 10 O -0.00275 0.01455 -0.00174 11 O -0.00141 0.01784 -0.00189 12 O -0.00689 -0.03371 0.07352 13 O 0.00601 0.03159 0.00071 14 O -0.00056 0.00367 -0.30911 15 O -0.00058 0.02304 0.36752 16 O -0.48255 0.00774 -0.67833 17 O 0.48232 0.00810 -0.67783 18 O -0.00060 -0.00224 0.03195 19 O -0.00129 0.03173 0.22714 20 O -0.05477 0.00978 -0.08563 21 O 0.05357 0.00982 -0.08459 22 O -0.00324 -0.02294 0.00140 23 O -0.00222 -0.01186 -0.01202 24 O 0.02368 0.00401 -0.03233 25 O -0.02776 0.00844 -0.02852 26 O -0.00723 0.02188 -0.03350 27 O -0.01184 -0.00419 0.02573 28 O 0.00530 0.00936 0.04128 29 O -0.00189 0.00079 -0.33095 30 O -0.00030 -0.01233 0.32933 31 O -0.45324 0.00298 -0.68157 32 O 0.45362 0.00216 -0.68159 33 O 0.00026 0.01147 0.01724 34 O -0.00272 0.01968 0.58759 35 O 0.02316 -0.01793 -0.09703 36 O -0.02316 -0.01882 -0.09833 37 O 0.00126 -0.00118 -0.00528 38 O 0.00223 0.01167 0.00454 39 O -0.00558 -0.00231 -0.00186 40 O 0.00211 -0.00992 -0.00039 41 O 0.00514 -0.01899 0.01538 42 O -0.02071 -0.02607 -0.00130 43 O 0.02543 -0.02001 0.00525 44 O -0.00024 -0.00849 1.63676 45 O -0.00009 0.00138 1.63607 46 O 0.00047 0.00351 1.64184 47 Ru 0.00006 0.01879 1.62598 48 Ru 0.00133 -0.00432 -2.53235 49 Ru 0.00012 -0.00582 0.20912 50 Ru -0.00232 0.00630 -0.35434 51 Ru -0.00042 0.01746 0.02937 52 Ru 0.00172 0.06716 0.01598 53 Ru -0.02758 -0.06980 -0.00493 54 Ru 0.00449 0.04687 -0.01862 55 Ru 0.00040 0.00015 1.66862 56 Ru -0.00078 -0.00134 -2.50262 57 Ru 0.00210 -0.04081 0.37183 58 Ru 0.00442 0.04282 -0.25757 59 Ru 0.00201 -0.01688 0.00001 60 Ru 0.00432 -0.02375 0.00739 61 Ru -0.00765 -0.02252 0.04437 62 Ru -0.00005 -0.02029 1.62066 63 Ru -0.00017 -0.00012 -2.52697 64 Ru 0.00067 0.04634 0.42089 65 Ru 0.00145 -0.03941 -0.28893 66 Ru -0.00442 -0.00879 -0.00775 67 Ru -0.00043 -0.04416 0.01249 68 O 0.00148 -0.02656 -0.00482 69 Ni -0.00618 0.02287 0.01908 70 Ni -0.00457 0.01048 0.01243 71 O -0.00708 0.03355 -0.01034 72 Ni 0.00354 0.00015 0.00660 73 H 0.00131 0.00757 -0.01308 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197744 0.001724 20.148506 ( 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 0.004051 0.102775 23.350214 ( 0.0000, 0.0000, 0.0000) 9 O 3.196874 0.004814 22.721022 ( 0.0000, 0.0000, 0.0000) 10 O 1.250415 1.569150 21.397531 ( 0.0000, 0.0000, 0.0000) 11 O 5.145175 1.568829 21.398549 ( 0.0000, 0.0000, 0.0000) 12 O 0.003559 0.096505 25.950249 ( 0.0000, 0.0000, 0.0000) 13 O 4.401942 1.488753 24.774665 ( 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 3.197968 3.115816 20.161458 ( 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 0.005671 3.075157 23.372660 ( 0.0000, 0.0000, 0.0000) 23 O 3.196603 3.104895 22.605627 ( 0.0000, 0.0000, 0.0000) 24 O 1.235666 4.668289 21.412609 ( 0.0000, 0.0000, 0.0000) 25 O 5.160108 4.668003 21.413235 ( 0.0000, 0.0000, 0.0000) 26 O 0.000842 3.050257 25.738694 ( 0.0000, 0.0000, 0.0000) 27 O 4.450308 4.674530 24.740456 ( 0.0000, 0.0000, 0.0000) 28 O 1.948481 4.677695 24.778610 ( 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 3.197949 6.225046 20.164140 ( 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 0.002395 6.134799 23.395408 ( 0.0000, 0.0000, 0.0000) 38 O 3.197145 6.238308 22.588463 ( 0.0000, 0.0000, 0.0000) 39 O 1.240717 7.786730 21.438216 ( 0.0000, 0.0000, 0.0000) 40 O 5.155273 7.787023 21.440385 ( 0.0000, 0.0000, 0.0000) 41 O -0.067777 6.154391 26.051191 ( 0.0000, 0.0000, 0.0000) 42 O 4.417067 7.783154 24.766725 ( 0.0000, 0.0000, 0.0000) 43 O 1.985061 7.768745 24.780090 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000053 0.021585 21.435839 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196929 1.521549 21.458639 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206881 -0.050133 25.124495 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008783 1.448568 24.744916 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000054 3.115692 21.415398 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197484 4.667504 21.419760 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.001419 4.641950 24.664513 ( 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 0.000359 6.229245 21.454977 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197704 7.825352 21.464458 ( 0.0000, 0.0000, 0.0000) 68 O 3.200220 -0.030438 26.800282 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.206127 6.214813 24.558701 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.202604 3.120262 24.564502 ( 0.0000, 0.0000, 1.1000) 71 O 2.008243 1.494025 24.779999 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.004824 7.789584 24.747619 ( 0.0000, 0.0000, 1.1000) 73 H 0.722745 6.130971 26.621121 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 12:17:00 -4.24 +inf -519.287375 2 1 +5.7112 iter: 2 12:17:55 -4.19 -3.04 -519.375349 3 1 +5.9961 iter: 3 12:18:50 -4.33 -2.65 -519.275542 2 1 +5.7892 iter: 4 12:19:46 -5.09 -3.56 -519.274794 2 1 +5.7942 iter: 5 12:20:41 -5.48 -3.66 -519.274372 2 1 +5.8051 iter: 6 12:21:36 -5.66 -3.87 -519.274177 2 1 +5.8069 iter: 7 12:22:31 -5.78 -3.97 -519.274833 2 1 +5.8329 iter: 8 12:23:27 -6.50 -3.89 -519.274260 2 1 +5.8190 iter: 9 12:24:22 -6.95 -4.32 -519.274324 2 1 +5.8231 Converged after 9 iterations. Dipole moment: (-57.737986, -57.552261, -0.141490) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.806403) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012504) 1 O ( 0.000000, 0.000000, 0.027959) 2 O ( 0.000000, 0.000000, -0.021221) 3 O ( 0.000000, 0.000000, -0.021231) 4 O ( 0.000000, 0.000000, -0.020868) 5 O ( 0.000000, 0.000000, 0.006822) 6 O ( 0.000000, 0.000000, -0.000837) 7 O ( 0.000000, 0.000000, -0.001022) 8 O ( 0.000000, 0.000000, 0.042792) 9 O ( 0.000000, 0.000000, -0.010923) 10 O ( 0.000000, 0.000000, -0.001119) 11 O ( 0.000000, 0.000000, -0.001001) 12 O ( 0.000000, 0.000000, 0.273204) 13 O ( 0.000000, 0.000000, 0.044959) 14 O ( 0.000000, 0.000000, -0.005572) 15 O ( 0.000000, 0.000000, 0.027174) 16 O ( 0.000000, 0.000000, -0.023157) 17 O ( 0.000000, 0.000000, -0.023262) 18 O ( 0.000000, 0.000000, -0.005994) 19 O ( 0.000000, 0.000000, 0.011281) 20 O ( 0.000000, 0.000000, -0.001046) 21 O ( 0.000000, 0.000000, -0.001353) 22 O ( 0.000000, 0.000000, -0.032409) 23 O ( 0.000000, 0.000000, 0.075085) 24 O ( 0.000000, 0.000000, -0.001573) 25 O ( 0.000000, 0.000000, -0.000868) 26 O ( 0.000000, 0.000000, 0.025703) 27 O ( 0.000000, 0.000000, 0.056097) 28 O ( 0.000000, 0.000000, 0.044534) 29 O ( 0.000000, 0.000000, -0.019898) 30 O ( 0.000000, 0.000000, 0.025857) 31 O ( 0.000000, 0.000000, -0.026573) 32 O ( 0.000000, 0.000000, -0.026611) 33 O ( 0.000000, 0.000000, -0.005727) 34 O ( 0.000000, 0.000000, 0.002315) 35 O ( 0.000000, 0.000000, -0.000741) 36 O ( 0.000000, 0.000000, -0.000909) 37 O ( 0.000000, 0.000000, 0.023041) 38 O ( 0.000000, 0.000000, 0.058073) 39 O ( 0.000000, 0.000000, 0.001388) 40 O ( 0.000000, 0.000000, 0.002108) 41 O ( 0.000000, 0.000000, 0.058655) 42 O ( 0.000000, 0.000000, 0.035016) 43 O ( 0.000000, 0.000000, 0.037689) 44 O ( 0.000000, 0.000000, 0.161602) 45 O ( 0.000000, 0.000000, 0.163109) 46 O ( 0.000000, 0.000000, 0.162897) 47 Ru ( 0.000000, 0.000000, -0.359089) 48 Ru ( 0.000000, 0.000000, 0.663999) 49 Ru ( 0.000000, 0.000000, -0.097872) 50 Ru ( 0.000000, 0.000000, 0.095702) 51 Ru ( 0.000000, 0.000000, -0.179366) 52 Ru ( 0.000000, 0.000000, 0.037154) 53 Ru ( 0.000000, 0.000000, -0.006746) 54 Ru ( 0.000000, 0.000000, 0.742610) 55 Ru ( 0.000000, 0.000000, -0.257410) 56 Ru ( 0.000000, 0.000000, 0.658551) 57 Ru ( 0.000000, 0.000000, -0.102294) 58 Ru ( 0.000000, 0.000000, 0.000253) 59 Ru ( 0.000000, 0.000000, -0.086256) 60 Ru ( 0.000000, 0.000000, -0.031136) 61 Ru ( 0.000000, 0.000000, -0.451732) 62 Ru ( 0.000000, 0.000000, -0.382952) 63 Ru ( 0.000000, 0.000000, 0.655510) 64 Ru ( 0.000000, 0.000000, -0.096578) 65 Ru ( 0.000000, 0.000000, 0.066546) 66 Ru ( 0.000000, 0.000000, 0.110362) 67 Ru ( 0.000000, 0.000000, -0.141270) 68 O ( 0.000000, 0.000000, -0.012266) 69 Ni ( 0.000000, 0.000000, 0.997623) 70 Ni ( 0.000000, 0.000000, 1.186765) 71 O ( 0.000000, 0.000000, 0.044697) 72 Ni ( 0.000000, 0.000000, 1.170381) 73 H ( 0.000000, 0.000000, -0.000651) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +392.001822 Potential: -545.146146 External: +0.000000 XC: -389.855223 Entropy (-ST): -0.360431 Local: +23.905439 -------------------------- Free energy: -519.454540 Extrapolated: -519.274324 Dipole-layer corrected work functions: 5.630948, 6.060215 eV Spin contamination: 2.853019 electrons Fermi level: -5.84558 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.05957 0.32878 -5.80614 0.10414 0 338 -6.03398 0.32581 -5.75624 0.04782 0 339 -5.95626 0.30049 -5.69292 0.01503 0 340 -5.92059 0.27253 -5.69217 0.01481 1 337 -6.05058 0.32790 -5.78821 0.08032 1 338 -5.97507 0.31007 -5.73340 0.03197 1 339 -5.95129 0.29743 -5.68641 0.01327 1 340 -5.91384 0.26553 -5.61111 0.00304 No gap Forces in eV/Ang: 0 O 0.00112 0.00026 -0.31849 1 O 0.00002 -0.00019 0.36561 2 O -0.47940 -0.01057 -0.67911 3 O 0.47842 -0.01182 -0.67837 4 O -0.00011 -0.01662 -0.03992 5 O -0.00051 -0.01253 0.52405 6 O 0.01117 0.02585 -0.08719 7 O -0.00992 0.02693 -0.08813 8 O 0.00229 -0.00136 -0.02107 9 O 0.00049 -0.01785 0.03586 10 O -0.01152 0.02350 -0.00142 11 O 0.00325 0.02738 -0.00146 12 O -0.00780 -0.05215 0.08119 13 O 0.02044 0.05964 -0.00111 14 O -0.00064 0.00535 -0.30796 15 O -0.00054 0.01911 0.37325 16 O -0.48479 0.00659 -0.67513 17 O 0.48457 0.00697 -0.67464 18 O -0.00067 -0.01046 0.05774 19 O -0.00128 0.02913 0.22819 20 O -0.05579 0.00925 -0.08543 21 O 0.05459 0.00928 -0.08436 22 O -0.00320 -0.04499 0.01587 23 O -0.00270 -0.02602 -0.03761 24 O 0.02691 0.00645 -0.03556 25 O -0.03502 0.01535 -0.03086 26 O -0.00898 0.03674 -0.05292 27 O -0.01872 -0.01190 0.02959 28 O 0.01242 0.01233 0.04881 29 O -0.00186 -0.00028 -0.32995 30 O -0.00027 -0.00828 0.33107 31 O -0.45888 0.00755 -0.67701 32 O 0.45927 0.00672 -0.67706 33 O 0.00005 0.02808 0.02896 34 O -0.00287 0.02113 0.59023 35 O 0.02131 -0.01788 -0.09727 36 O -0.02135 -0.01879 -0.09852 37 O 0.00169 0.00995 -0.00846 38 O 0.00202 0.03042 -0.00942 39 O -0.00746 -0.00550 -0.00094 40 O 0.00243 -0.01778 0.00109 41 O 0.00915 -0.02837 0.01871 42 O -0.04090 -0.03295 -0.00011 43 O 0.04521 -0.01517 0.00896 44 O -0.00023 -0.00580 1.64209 45 O -0.00005 -0.00205 1.63790 46 O 0.00049 0.00427 1.64620 47 Ru 0.00013 0.01517 1.63168 48 Ru 0.00130 -0.00145 -2.53069 49 Ru 0.00000 -0.00585 0.21803 50 Ru -0.00237 0.00830 -0.34791 51 Ru -0.00009 0.00777 0.01952 52 Ru 0.00145 0.03973 0.00651 53 Ru -0.01213 -0.04558 -0.00239 54 Ru -0.00280 0.02396 -0.01566 55 Ru 0.00040 0.01062 1.68111 56 Ru -0.00076 -0.00471 -2.50076 57 Ru 0.00190 -0.04332 0.36952 58 Ru 0.00449 0.04136 -0.25603 59 Ru 0.00066 -0.00897 -0.00469 60 Ru 0.00300 -0.01035 0.00088 61 Ru -0.00533 -0.00723 0.03271 62 Ru -0.00007 -0.02677 1.63449 63 Ru -0.00018 0.00064 -2.52113 64 Ru 0.00056 0.04858 0.41988 65 Ru 0.00152 -0.03994 -0.28023 66 Ru -0.00302 -0.00418 -0.00353 67 Ru 0.00005 -0.02669 0.00693 68 O 0.00407 -0.02424 -0.00434 69 Ni -0.00614 0.02336 0.00891 70 Ni -0.00368 0.00675 0.01148 71 O -0.02246 0.05444 -0.01342 72 Ni 0.00083 0.00018 0.01135 73 H 0.01074 0.00781 -0.00758 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197692 -0.001799 20.142365 ( 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 0.005297 0.104573 23.345662 ( 0.0000, 0.0000, 0.0000) 9 O 3.196979 0.000430 22.725215 ( 0.0000, 0.0000, 0.0000) 10 O 1.249692 1.575799 21.396633 ( 0.0000, 0.0000, 0.0000) 11 O 5.144115 1.577090 21.397565 ( 0.0000, 0.0000, 0.0000) 12 O 0.000158 0.080929 25.986676 ( 0.0000, 0.0000, 0.0000) 13 O 4.403880 1.502536 24.775160 ( 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 3.197672 3.115312 20.175595 ( 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 0.004039 3.065273 23.372272 ( 0.0000, 0.0000, 0.0000) 23 O 3.195520 3.099994 22.601509 ( 0.0000, 0.0000, 0.0000) 24 O 1.247345 4.670123 21.396581 ( 0.0000, 0.0000, 0.0000) 25 O 5.146681 4.671729 21.399055 ( 0.0000, 0.0000, 0.0000) 26 O -0.002668 3.060148 25.723296 ( 0.0000, 0.0000, 0.0000) 27 O 4.444871 4.673002 24.753118 ( 0.0000, 0.0000, 0.0000) 28 O 1.950611 4.682186 24.798820 ( 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 3.198099 6.229567 20.171932 ( 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 0.002997 6.133363 23.392992 ( 0.0000, 0.0000, 0.0000) 38 O 3.198283 6.242769 22.591801 ( 0.0000, 0.0000, 0.0000) 39 O 1.238048 7.785807 21.437208 ( 0.0000, 0.0000, 0.0000) 40 O 5.156309 7.782623 21.440078 ( 0.0000, 0.0000, 0.0000) 41 O -0.065493 6.145540 26.058680 ( 0.0000, 0.0000, 0.0000) 42 O 4.408165 7.770551 24.765983 ( 0.0000, 0.0000, 0.0000) 43 O 1.996368 7.758307 24.782453 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000185 0.031106 21.451365 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197814 1.557426 21.467398 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191831 -0.087098 25.121822 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.011596 1.473895 24.735318 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.001170 3.106600 21.415759 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199761 4.654535 21.423974 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.005446 4.629461 24.687726 ( 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 -0.001974 6.224473 21.450757 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197449 7.801801 21.471164 ( 0.0000, 0.0000, 0.0000) 68 O 3.200772 -0.043984 26.797821 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.203012 6.226290 24.569075 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.200236 3.125818 24.570833 ( 0.0000, 0.0000, 1.1000) 71 O 2.005840 1.509335 24.775027 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.006808 7.789656 24.750583 ( 0.0000, 0.0000, 1.1000) 73 H 0.722690 6.134763 26.614123 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 12:26:44 -1.27 +inf -519.934445 4 1 +5.7246 iter: 2 12:27:39 -2.04 -2.23 -521.893407 3 1 +3.4914 iter: 3 12:28:34 -2.61 -1.90 -519.474498 3 1 +5.6754 iter: 4 12:29:29 -3.01 -2.38 -519.265575 3 1 +5.6104 iter: 5 12:30:24 -3.03 -2.54 -519.177919 3 1 +5.5239 iter: 6 12:31:19 -3.31 -2.75 -519.150798 3 1 +5.6136 iter: 7 12:32:14 -3.67 -2.84 -519.155876 3 1 +5.4954 iter: 8 12:33:09 -4.33 -2.77 -519.144899 2 1 +5.6168 iter: 9 12:34:04 -4.49 -2.93 -519.143772 3 1 +5.6108 iter: 10 12:34:59 -4.14 -2.93 -519.138336 3 1 +5.6384 iter: 11 12:35:54 -3.84 -3.01 -519.133818 3 1 +5.6749 iter: 12 12:36:49 -3.99 -3.14 -519.131822 2 1 +5.6532 iter: 13 12:37:44 -4.12 -3.18 -519.150143 2 1 +5.7731 iter: 14 12:38:39 -4.65 -2.96 -519.131211 2 1 +5.7012 iter: 15 12:39:34 -4.85 -3.34 -519.131121 2 1 +5.7046 iter: 16 12:40:29 -4.90 -3.38 -519.130724 2 1 +5.7037 iter: 17 12:41:24 -5.34 -3.50 -519.131654 2 1 +5.7172 iter: 18 12:42:19 -5.25 -3.45 -519.131562 2 1 +5.6649 iter: 19 12:43:14 -5.44 -3.34 -519.130424 2 1 +5.6972 iter: 20 12:44:09 -5.77 -3.62 -519.130461 2 1 +5.6969 iter: 21 12:45:04 -5.83 -3.64 -519.130566 2 1 +5.7015 iter: 22 12:45:59 -6.09 -3.71 -519.130513 2 1 +5.6945 iter: 23 12:46:54 -6.20 -3.66 -519.130817 2 1 +5.7082 iter: 24 12:47:49 -5.90 -3.75 -519.130680 2 1 +5.7015 iter: 25 12:48:44 -5.91 -3.86 -519.130854 2 1 +5.7040 iter: 26 12:49:39 -6.25 -3.90 -519.130730 2 1 +5.6968 iter: 27 12:50:34 -6.57 -3.88 -519.130984 2 1 +5.7042 iter: 28 12:51:29 -6.80 -3.95 -519.130961 2 1 +5.7023 iter: 29 12:52:24 -6.72 -4.02 -519.131104 2 1 +5.7037 Converged after 29 iterations. Dipole moment: (-57.448659, -53.254264, -0.149843) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.700977) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011791) 1 O ( 0.000000, 0.000000, 0.027629) 2 O ( 0.000000, 0.000000, -0.020932) 3 O ( 0.000000, 0.000000, -0.020955) 4 O ( 0.000000, 0.000000, -0.018170) 5 O ( 0.000000, 0.000000, 0.007774) 6 O ( 0.000000, 0.000000, -0.000970) 7 O ( 0.000000, 0.000000, -0.001128) 8 O ( 0.000000, 0.000000, 0.035908) 9 O ( 0.000000, 0.000000, -0.011370) 10 O ( 0.000000, 0.000000, -0.000696) 11 O ( 0.000000, 0.000000, -0.000238) 12 O ( 0.000000, 0.000000, 0.283635) 13 O ( 0.000000, 0.000000, 0.044915) 14 O ( 0.000000, 0.000000, -0.004761) 15 O ( 0.000000, 0.000000, 0.026350) 16 O ( 0.000000, 0.000000, -0.022769) 17 O ( 0.000000, 0.000000, -0.022865) 18 O ( 0.000000, 0.000000, -0.005197) 19 O ( 0.000000, 0.000000, 0.011214) 20 O ( 0.000000, 0.000000, -0.001649) 21 O ( 0.000000, 0.000000, -0.001924) 22 O ( 0.000000, 0.000000, -0.030578) 23 O ( 0.000000, 0.000000, 0.074604) 24 O ( 0.000000, 0.000000, -0.000640) 25 O ( 0.000000, 0.000000, -0.000060) 26 O ( 0.000000, 0.000000, 0.017798) 27 O ( 0.000000, 0.000000, 0.042774) 28 O ( 0.000000, 0.000000, 0.034265) 29 O ( 0.000000, 0.000000, -0.019706) 30 O ( 0.000000, 0.000000, 0.025077) 31 O ( 0.000000, 0.000000, -0.026452) 32 O ( 0.000000, 0.000000, -0.026501) 33 O ( 0.000000, 0.000000, -0.004859) 34 O ( 0.000000, 0.000000, 0.001797) 35 O ( 0.000000, 0.000000, -0.000588) 36 O ( 0.000000, 0.000000, -0.000671) 37 O ( 0.000000, 0.000000, 0.022072) 38 O ( 0.000000, 0.000000, 0.052045) 39 O ( 0.000000, 0.000000, 0.001969) 40 O ( 0.000000, 0.000000, 0.002962) 41 O ( 0.000000, 0.000000, 0.060967) 42 O ( 0.000000, 0.000000, 0.036104) 43 O ( 0.000000, 0.000000, 0.035802) 44 O ( 0.000000, 0.000000, 0.162320) 45 O ( 0.000000, 0.000000, 0.163060) 46 O ( 0.000000, 0.000000, 0.163045) 47 Ru ( 0.000000, 0.000000, -0.354452) 48 Ru ( 0.000000, 0.000000, 0.657775) 49 Ru ( 0.000000, 0.000000, -0.099492) 50 Ru ( 0.000000, 0.000000, 0.088271) 51 Ru ( 0.000000, 0.000000, -0.170178) 52 Ru ( 0.000000, 0.000000, 0.078940) 53 Ru ( 0.000000, 0.000000, -0.000625) 54 Ru ( 0.000000, 0.000000, 0.705030) 55 Ru ( 0.000000, 0.000000, -0.248761) 56 Ru ( 0.000000, 0.000000, 0.654510) 57 Ru ( 0.000000, 0.000000, -0.104730) 58 Ru ( 0.000000, 0.000000, 0.013169) 59 Ru ( 0.000000, 0.000000, -0.086888) 60 Ru ( 0.000000, 0.000000, -0.027119) 61 Ru ( 0.000000, 0.000000, -0.447045) 62 Ru ( 0.000000, 0.000000, -0.388744) 63 Ru ( 0.000000, 0.000000, 0.661354) 64 Ru ( 0.000000, 0.000000, -0.101252) 65 Ru ( 0.000000, 0.000000, 0.064438) 66 Ru ( 0.000000, 0.000000, 0.111846) 67 Ru ( 0.000000, 0.000000, -0.149814) 68 O ( 0.000000, 0.000000, -0.011271) 69 Ni ( 0.000000, 0.000000, 0.933889) 70 Ni ( 0.000000, 0.000000, 1.133656) 71 O ( 0.000000, 0.000000, 0.041952) 72 Ni ( 0.000000, 0.000000, 1.197873) 73 H ( 0.000000, 0.000000, -0.000687) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +390.290238 Potential: -543.691152 External: +0.000000 XC: -389.463299 Entropy (-ST): -0.363965 Local: +23.915092 -------------------------- Free energy: -519.313086 Extrapolated: -519.131104 Dipole-layer corrected work functions: 5.631476, 6.086086 eV Spin contamination: 2.812243 electrons Fermi level: -5.85878 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.05378 0.32672 -5.82655 0.11474 0 338 -6.04465 0.32543 -5.77482 0.05240 0 339 -5.98141 0.30691 -5.70918 0.01593 0 340 -5.94593 0.28369 -5.70791 0.01555 1 337 -6.05826 0.32728 -5.81214 0.09412 1 338 -5.98339 0.30786 -5.74831 0.03297 1 339 -5.95657 0.29203 -5.70117 0.01367 1 340 -5.92282 0.26086 -5.62225 0.00291 No gap Forces in eV/Ang: 0 O 0.00152 0.00593 -0.32329 1 O 0.00028 0.00312 0.34664 2 O -0.47959 -0.01010 -0.68262 3 O 0.47848 -0.01133 -0.68194 4 O 0.00295 0.02379 0.20580 5 O -0.00386 0.02695 0.55816 6 O 0.00766 0.02796 -0.08973 7 O -0.00531 0.03046 -0.09019 8 O 0.01245 0.11759 0.24325 9 O -0.01921 0.04175 -0.13867 10 O 0.04267 -0.07255 0.06108 11 O -0.02118 -0.08870 0.05599 12 O 0.04885 0.53503 -0.80585 13 O -0.06738 -0.12476 0.05073 14 O -0.00109 0.00981 -0.31398 15 O 0.00033 0.01729 0.40649 16 O -0.48329 0.00674 -0.67782 17 O 0.48330 0.00725 -0.67757 18 O 0.00529 0.03254 -0.24137 19 O 0.00057 0.01128 0.23564 20 O -0.06027 0.01010 -0.07007 21 O 0.05933 0.00925 -0.07031 22 O 0.02086 0.11966 0.11373 23 O 0.00200 0.22164 0.35612 24 O -0.21491 -0.08714 0.09860 25 O 0.25193 -0.10409 0.10345 26 O -0.00011 0.02099 0.35504 27 O -0.11085 -0.01374 0.03543 28 O 0.05418 -0.01041 0.00342 29 O -0.00168 -0.00689 -0.33328 30 O 0.00022 -0.00967 0.34765 31 O -0.45959 0.00666 -0.68007 32 O 0.45977 0.00576 -0.68017 33 O -0.00145 -0.06224 -0.09557 34 O -0.01086 0.03205 0.56790 35 O 0.01560 -0.02117 -0.11086 36 O -0.01466 -0.02191 -0.11219 37 O -0.01025 -0.11607 0.05685 38 O -0.01613 -0.16605 0.12172 39 O -0.04003 -0.02042 0.06517 40 O 0.03936 0.02677 0.05407 41 O -0.43577 0.02183 -0.23544 42 O 0.05658 -0.08188 -0.01802 43 O -0.29201 -0.12984 -0.02933 44 O -0.00034 -0.00577 1.63589 45 O 0.00013 0.00715 1.64076 46 O 0.00051 -0.00487 1.64133 47 Ru 0.00032 0.01569 1.62868 48 Ru 0.00171 -0.01058 -2.52930 49 Ru -0.00154 -0.02368 0.33768 50 Ru -0.00449 -0.05258 -0.32552 51 Ru -0.01176 -0.31374 -0.35162 52 Ru -0.01732 -1.24162 -0.29048 53 Ru 0.44064 1.03604 -0.06617 54 Ru -0.16645 -1.30026 0.48291 55 Ru -0.00002 0.00634 1.67686 56 Ru -0.00126 -0.00021 -2.51006 57 Ru -0.00206 -0.04078 0.37191 58 Ru 0.00673 0.05116 -0.26384 59 Ru -0.03070 0.43138 -0.19581 60 Ru -0.05673 0.54066 -0.10473 61 Ru 0.04834 0.61295 -0.51043 62 Ru -0.00009 -0.02348 1.62980 63 Ru 0.00013 0.00522 -2.52345 64 Ru -0.00108 0.06547 0.47329 65 Ru 0.00266 0.00402 -0.24546 66 Ru 0.05606 0.08571 0.03361 67 Ru -0.00004 0.73428 -0.17987 68 O -0.02638 -0.02159 -0.04512 69 Ni 0.06672 -0.39908 -0.04149 70 Ni 0.04655 -0.13864 0.02656 71 O -0.04032 -0.14507 0.06621 72 Ni -0.06799 0.08117 0.10397 73 H 0.42988 -0.01983 0.31457 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197741 0.001243 20.147725 ( 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 0.004204 0.103051 23.349830 ( 0.0000, 0.0000, 0.0000) 9 O 3.196868 0.004261 22.721654 ( 0.0000, 0.0000, 0.0000) 10 O 1.250266 1.569938 21.397501 ( 0.0000, 0.0000, 0.0000) 11 O 5.145093 1.569789 21.398504 ( 0.0000, 0.0000, 0.0000) 12 O 0.003216 0.095091 25.953583 ( 0.0000, 0.0000, 0.0000) 13 O 4.402274 1.490538 24.774753 ( 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 3.197939 3.115688 20.163126 ( 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 0.005510 3.073884 23.372928 ( 0.0000, 0.0000, 0.0000) 23 O 3.196477 3.104400 22.605219 ( 0.0000, 0.0000, 0.0000) 24 O 1.236793 4.668432 21.410864 ( 0.0000, 0.0000, 0.0000) 25 O 5.158772 4.668399 21.411716 ( 0.0000, 0.0000, 0.0000) 26 O 0.000422 3.051590 25.737091 ( 0.0000, 0.0000, 0.0000) 27 O 4.449483 4.674242 24.741975 ( 0.0000, 0.0000, 0.0000) 28 O 1.948873 4.678230 24.780995 ( 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 3.197962 6.225705 20.165068 ( 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 0.002457 6.134654 23.395156 ( 0.0000, 0.0000, 0.0000) 38 O 3.197254 6.238874 22.588792 ( 0.0000, 0.0000, 0.0000) 39 O 1.240347 7.786562 21.438185 ( 0.0000, 0.0000, 0.0000) 40 O 5.155438 7.786453 21.440429 ( 0.0000, 0.0000, 0.0000) 41 O -0.067943 6.153293 26.051823 ( 0.0000, 0.0000, 0.0000) 42 O 4.415861 7.781551 24.766637 ( 0.0000, 0.0000, 0.0000) 43 O 1.986276 7.767486 24.780373 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000017 0.022192 21.437081 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197007 1.523889 21.459188 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205863 -0.052863 25.124153 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008824 1.449710 24.744399 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000129 3.115239 21.415163 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197662 4.666804 21.420037 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.001791 4.641408 24.666426 ( 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 0.000175 6.228859 21.454591 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197681 7.823721 21.464947 ( 0.0000, 0.0000, 0.0000) 68 O 3.200287 -0.031962 26.799961 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.205849 6.215680 24.559696 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.202399 3.120690 24.565234 ( 0.0000, 0.0000, 1.1000) 71 O 2.007728 1.495868 24.779470 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.004939 7.789681 24.748129 ( 0.0000, 0.0000, 1.1000) 73 H 0.723332 6.131381 26.620746 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 12:54:46 -1.35 +inf -522.667434 3 1 +3.1768 iter: 2 12:55:41 -1.59 -1.88 -552.542464 4 1 +0.4458 iter: 3 12:56:36 -1.99 -1.38 -519.632960 4 1 +2.6566 iter: 4 12:57:31 -2.70 -2.22 -519.382410 3 1 +3.1745 iter: 5 12:58:26 -3.05 -2.33 -519.157187 2 1 +4.5047 iter: 6 12:59:21 -3.78 -2.59 -519.116793 2 1 +4.2138 iter: 7 13:00:16 -3.54 -2.66 -519.096060 2 1 +4.4592 iter: 8 13:01:11 -3.54 -2.73 -519.153180 2 1 +4.7056 iter: 9 13:02:06 -3.40 -2.84 -519.234132 3 1 +5.3448 iter: 10 13:03:01 -3.34 -2.82 -519.267490 2 1 +5.8494 iter: 11 13:03:56 -4.17 -2.88 -519.273050 3 1 +5.8290 iter: 12 13:04:51 -4.20 -2.89 -519.284271 2 1 +5.7950 iter: 13 13:05:46 -4.45 -2.82 -519.280709 2 1 +5.9445 iter: 14 13:06:41 -4.62 -2.91 -519.278172 2 1 +5.9543 iter: 15 13:07:36 -4.18 -2.97 -519.280489 2 1 +6.0099 iter: 16 13:08:31 -3.96 -3.02 -519.277998 2 1 +5.9960 iter: 17 13:09:26 -4.32 -3.10 -519.289275 2 1 +6.0804 iter: 18 13:10:21 -4.25 -2.97 -519.275613 2 1 +5.9569 iter: 19 13:11:16 -4.68 -3.21 -519.274623 2 1 +5.9505 iter: 20 13:12:11 -4.64 -3.28 -519.273769 2 1 +5.9326 iter: 21 13:13:06 -4.71 -3.41 -519.277264 2 1 +5.9723 iter: 22 13:14:01 -5.31 -3.30 -519.274035 2 1 +5.9052 iter: 23 13:14:56 -5.27 -3.37 -519.273851 2 1 +5.9228 iter: 24 13:15:51 -5.23 -3.58 -519.273904 2 1 +5.9192 iter: 25 13:16:46 -5.46 -3.62 -519.274348 2 1 +5.9176 iter: 26 13:17:41 -5.57 -3.64 -519.274892 2 1 +5.8526 iter: 27 13:18:36 -5.68 -3.43 -519.274151 2 1 +5.8878 iter: 28 13:19:31 -6.04 -3.75 -519.274220 2 1 +5.8758 iter: 29 13:20:26 -5.76 -3.79 -519.274597 2 1 +5.8225 iter: 30 13:21:21 -5.84 -3.83 -519.274575 2 1 +5.7948 iter: 31 13:22:16 -6.68 -3.82 -519.274677 2 1 +5.8023 iter: 32 13:23:11 -6.20 -3.85 -519.274614 2 1 +5.7943 iter: 33 13:24:06 -6.34 -3.94 -519.274705 2 1 +5.8008 iter: 34 13:25:02 -6.53 -4.06 -519.274643 2 1 +5.7988 Converged after 34 iterations. Dipole moment: (-57.670851, -57.145411, -0.143376) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.801665) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012328) 1 O ( 0.000000, 0.000000, 0.027777) 2 O ( 0.000000, 0.000000, -0.021423) 3 O ( 0.000000, 0.000000, -0.021434) 4 O ( 0.000000, 0.000000, -0.020657) 5 O ( 0.000000, 0.000000, 0.006707) 6 O ( 0.000000, 0.000000, -0.000829) 7 O ( 0.000000, 0.000000, -0.001014) 8 O ( 0.000000, 0.000000, 0.042905) 9 O ( 0.000000, 0.000000, -0.010989) 10 O ( 0.000000, 0.000000, -0.000896) 11 O ( 0.000000, 0.000000, -0.000757) 12 O ( 0.000000, 0.000000, 0.274315) 13 O ( 0.000000, 0.000000, 0.045171) 14 O ( 0.000000, 0.000000, -0.005395) 15 O ( 0.000000, 0.000000, 0.026728) 16 O ( 0.000000, 0.000000, -0.023482) 17 O ( 0.000000, 0.000000, -0.023585) 18 O ( 0.000000, 0.000000, -0.005778) 19 O ( 0.000000, 0.000000, 0.011252) 20 O ( 0.000000, 0.000000, -0.001138) 21 O ( 0.000000, 0.000000, -0.001440) 22 O ( 0.000000, 0.000000, -0.032443) 23 O ( 0.000000, 0.000000, 0.075103) 24 O ( 0.000000, 0.000000, -0.001326) 25 O ( 0.000000, 0.000000, -0.000632) 26 O ( 0.000000, 0.000000, 0.024703) 27 O ( 0.000000, 0.000000, 0.054771) 28 O ( 0.000000, 0.000000, 0.043551) 29 O ( 0.000000, 0.000000, -0.019892) 30 O ( 0.000000, 0.000000, 0.025749) 31 O ( 0.000000, 0.000000, -0.027008) 32 O ( 0.000000, 0.000000, -0.027046) 33 O ( 0.000000, 0.000000, -0.005533) 34 O ( 0.000000, 0.000000, 0.002307) 35 O ( 0.000000, 0.000000, -0.000768) 36 O ( 0.000000, 0.000000, -0.000929) 37 O ( 0.000000, 0.000000, 0.023185) 38 O ( 0.000000, 0.000000, 0.058134) 39 O ( 0.000000, 0.000000, 0.001598) 40 O ( 0.000000, 0.000000, 0.002341) 41 O ( 0.000000, 0.000000, 0.058972) 42 O ( 0.000000, 0.000000, 0.035422) 43 O ( 0.000000, 0.000000, 0.037871) 44 O ( 0.000000, 0.000000, 0.162480) 45 O ( 0.000000, 0.000000, 0.163117) 46 O ( 0.000000, 0.000000, 0.163006) 47 Ru ( 0.000000, 0.000000, -0.360280) 48 Ru ( 0.000000, 0.000000, 0.656855) 49 Ru ( 0.000000, 0.000000, -0.097225) 50 Ru ( 0.000000, 0.000000, 0.094111) 51 Ru ( 0.000000, 0.000000, -0.175145) 52 Ru ( 0.000000, 0.000000, 0.039395) 53 Ru ( 0.000000, 0.000000, -0.005172) 54 Ru ( 0.000000, 0.000000, 0.737949) 55 Ru ( 0.000000, 0.000000, -0.255391) 56 Ru ( 0.000000, 0.000000, 0.658569) 57 Ru ( 0.000000, 0.000000, -0.101941) 58 Ru ( 0.000000, 0.000000, 0.000506) 59 Ru ( 0.000000, 0.000000, -0.083673) 60 Ru ( 0.000000, 0.000000, -0.028684) 61 Ru ( 0.000000, 0.000000, -0.450116) 62 Ru ( 0.000000, 0.000000, -0.394785) 63 Ru ( 0.000000, 0.000000, 0.662828) 64 Ru ( 0.000000, 0.000000, -0.096759) 65 Ru ( 0.000000, 0.000000, 0.065822) 66 Ru ( 0.000000, 0.000000, 0.111901) 67 Ru ( 0.000000, 0.000000, -0.141453) 68 O ( 0.000000, 0.000000, -0.012381) 69 Ni ( 0.000000, 0.000000, 0.994235) 70 Ni ( 0.000000, 0.000000, 1.183629) 71 O ( 0.000000, 0.000000, 0.044737) 72 Ni ( 0.000000, 0.000000, 1.174004) 73 H ( 0.000000, 0.000000, -0.000664) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +391.073868 Potential: -544.285704 External: +0.000000 XC: -389.761134 Entropy (-ST): -0.360303 Local: +23.878478 -------------------------- Free energy: -519.454795 Extrapolated: -519.274643 Dipole-layer corrected work functions: 5.629841, 6.064831 eV Spin contamination: 2.851995 electrons Fermi level: -5.84734 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.05950 0.32861 -5.80807 0.10440 0 338 -6.03639 0.32590 -5.75865 0.04836 0 339 -5.95847 0.30076 -5.69584 0.01537 0 340 -5.92392 0.27409 -5.69469 0.01503 1 337 -6.05179 0.32784 -5.79064 0.08115 1 338 -5.97656 0.30995 -5.73556 0.03220 1 339 -5.95255 0.29711 -5.68901 0.01348 1 340 -5.91490 0.26478 -5.61240 0.00301 No gap Forces in eV/Ang: 0 O 0.00121 0.00161 -0.31949 1 O 0.00006 0.00198 0.36708 2 O -0.47401 -0.00892 -0.67990 3 O 0.47301 -0.01015 -0.67913 4 O 0.00031 -0.00020 0.01308 5 O -0.00098 -0.01103 0.53510 6 O 0.01225 0.02556 -0.08708 7 O -0.01085 0.02680 -0.08805 8 O -0.00000 -0.00669 0.02015 9 O -0.00096 0.00226 -0.00664 10 O 0.00339 -0.00457 0.00295 11 O -0.00385 -0.00528 0.00244 12 O 0.00424 0.04281 -0.05551 13 O -0.00998 -0.00374 0.01478 14 O -0.00063 0.00408 -0.30871 15 O -0.00047 0.01912 0.36967 16 O -0.47995 0.00521 -0.67523 17 O 0.47973 0.00558 -0.67471 18 O 0.00054 -0.00296 -0.01931 19 O -0.00133 0.02965 0.22283 20 O -0.05478 0.01004 -0.08519 21 O 0.05359 0.01011 -0.08411 22 O 0.00149 0.01280 0.00465 23 O -0.00181 0.01040 0.01272 24 O -0.02464 -0.00554 0.00301 25 O 0.02704 -0.00677 0.00497 26 O -0.00490 -0.00236 0.01583 27 O -0.02471 0.00476 0.00582 28 O 0.01807 0.01672 0.01201 29 O -0.00167 0.00036 -0.32810 30 O -0.00023 -0.01062 0.33241 31 O -0.45355 0.00717 -0.67761 32 O 0.45394 0.00635 -0.67759 33 O -0.00052 0.00580 -0.00507 34 O -0.00298 0.02161 0.58485 35 O 0.02346 -0.01865 -0.09862 36 O -0.02342 -0.01969 -0.09971 37 O -0.00227 -0.00948 0.00169 38 O -0.00075 -0.00778 0.00571 39 O -0.00367 -0.00117 0.00628 40 O 0.00291 0.00196 0.00665 41 O 0.00289 0.00293 0.01219 42 O -0.00405 -0.02524 -0.00344 43 O -0.01463 -0.01269 -0.00110 44 O -0.00029 -0.00768 1.63949 45 O -0.00008 0.00109 1.63866 46 O 0.00046 0.00314 1.63989 47 Ru 0.00006 0.01505 1.63110 48 Ru 0.00136 -0.00047 -2.52704 49 Ru -0.00006 -0.00881 0.22413 50 Ru -0.00252 0.00241 -0.34778 51 Ru 0.00015 0.00382 0.02125 52 Ru 0.00026 0.02210 0.00231 53 Ru -0.00071 -0.03281 -0.00828 54 Ru -0.00643 0.00629 0.01527 55 Ru 0.00037 0.00766 1.67630 56 Ru -0.00074 -0.00308 -2.50235 57 Ru 0.00168 -0.04469 0.36529 58 Ru 0.00455 0.04494 -0.26035 59 Ru -0.00011 -0.01183 -0.00468 60 Ru 0.00228 -0.00284 0.00148 61 Ru -0.00572 -0.02562 0.04411 62 Ru -0.00012 -0.02410 1.63295 63 Ru -0.00017 -0.00207 -2.52365 64 Ru 0.00035 0.05300 0.42104 65 Ru 0.00152 -0.03791 -0.28283 66 Ru -0.00304 0.00407 -0.00369 67 Ru -0.00005 -0.00897 0.00821 68 O -0.00059 -0.00436 -0.00445 69 Ni -0.00254 -0.00264 0.00911 70 Ni 0.00007 0.00054 0.00925 71 O 0.00557 -0.00630 0.00620 72 Ni -0.00101 0.00317 0.02157 73 H 0.00816 0.00187 -0.00022 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197745 0.001167 20.147727 ( 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 0.004210 0.102942 23.350032 ( 0.0000, 0.0000, 0.0000) 9 O 3.196856 0.004219 22.721734 ( 0.0000, 0.0000, 0.0000) 10 O 1.250255 1.569966 21.397542 ( 0.0000, 0.0000, 0.0000) 11 O 5.145061 1.569819 21.398538 ( 0.0000, 0.0000, 0.0000) 12 O 0.003253 0.095512 25.953021 ( 0.0000, 0.0000, 0.0000) 13 O 4.402234 1.490740 24.774956 ( 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 3.197945 3.115591 20.163090 ( 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 0.005523 3.073872 23.373090 ( 0.0000, 0.0000, 0.0000) 23 O 3.196442 3.104436 22.605224 ( 0.0000, 0.0000, 0.0000) 24 O 1.236522 4.668377 21.410798 ( 0.0000, 0.0000, 0.0000) 25 O 5.159043 4.668365 21.411694 ( 0.0000, 0.0000, 0.0000) 26 O 0.000321 3.051710 25.737115 ( 0.0000, 0.0000, 0.0000) 27 O 4.449052 4.674251 24.742156 ( 0.0000, 0.0000, 0.0000) 28 O 1.949191 4.678512 24.781330 ( 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 3.197954 6.225919 20.165113 ( 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 0.002431 6.134579 23.395147 ( 0.0000, 0.0000, 0.0000) 38 O 3.197247 6.238904 22.588806 ( 0.0000, 0.0000, 0.0000) 39 O 1.240266 7.786519 21.438277 ( 0.0000, 0.0000, 0.0000) 40 O 5.155488 7.786406 21.440533 ( 0.0000, 0.0000, 0.0000) 41 O -0.067878 6.153224 26.052052 ( 0.0000, 0.0000, 0.0000) 42 O 4.415624 7.781072 24.766590 ( 0.0000, 0.0000, 0.0000) 43 O 1.986249 7.767273 24.780394 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000020 0.022227 21.437396 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197013 1.524186 21.459199 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205882 -0.053347 25.124034 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008695 1.449750 24.744598 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000124 3.115085 21.415061 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197697 4.666795 21.420037 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.001879 4.641093 24.667093 ( 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 0.000130 6.228923 21.454543 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197682 7.823598 21.465060 ( 0.0000, 0.0000, 0.0000) 68 O 3.200298 -0.032087 26.799885 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.205797 6.215696 24.559817 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.202394 3.120700 24.565397 ( 0.0000, 0.0000, 1.1000) 71 O 2.007693 1.495995 24.779512 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.004916 7.789730 24.748488 ( 0.0000, 0.0000, 1.1000) 73 H 0.723524 6.131430 26.620750 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:27:24 -3.72 +inf -519.851750 3 1 +6.3159 iter: 2 13:28:19 -2.65 -2.24 -524.569606 3 1 +3.6484 iter: 3 13:29:14 -2.93 -1.75 -519.272539 3 1 +5.8116 iter: 4 13:30:09 -3.77 -3.27 -519.275089 3 1 +5.7885 iter: 5 13:31:04 -3.97 -3.48 -519.275318 2 1 +5.8194 iter: 6 13:31:59 -4.71 -3.74 -519.274349 2 1 +5.8156 iter: 7 13:32:54 -4.90 -3.91 -519.274656 2 1 +5.8342 iter: 8 13:33:49 -5.74 -3.83 -519.274179 2 1 +5.8244 iter: 9 13:34:44 -5.90 -4.07 -519.274288 2 1 +5.8279 iter: 10 13:35:39 -6.10 -4.06 -519.274202 2 1 +5.8239 Converged after 10 iterations. Dipole moment: (-57.661028, -57.104459, -0.141002) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.826069) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011607) 1 O ( 0.000000, 0.000000, 0.027686) 2 O ( 0.000000, 0.000000, -0.020108) 3 O ( 0.000000, 0.000000, -0.020121) 4 O ( 0.000000, 0.000000, -0.020437) 5 O ( 0.000000, 0.000000, 0.006279) 6 O ( 0.000000, 0.000000, -0.000893) 7 O ( 0.000000, 0.000000, -0.001067) 8 O ( 0.000000, 0.000000, 0.043810) 9 O ( 0.000000, 0.000000, -0.010412) 10 O ( 0.000000, 0.000000, -0.000846) 11 O ( 0.000000, 0.000000, -0.000723) 12 O ( 0.000000, 0.000000, 0.272338) 13 O ( 0.000000, 0.000000, 0.044918) 14 O ( 0.000000, 0.000000, -0.004772) 15 O ( 0.000000, 0.000000, 0.026669) 16 O ( 0.000000, 0.000000, -0.022242) 17 O ( 0.000000, 0.000000, -0.022345) 18 O ( 0.000000, 0.000000, -0.005773) 19 O ( 0.000000, 0.000000, 0.010796) 20 O ( 0.000000, 0.000000, -0.001158) 21 O ( 0.000000, 0.000000, -0.001449) 22 O ( 0.000000, 0.000000, -0.031859) 23 O ( 0.000000, 0.000000, 0.075284) 24 O ( 0.000000, 0.000000, -0.001399) 25 O ( 0.000000, 0.000000, -0.000735) 26 O ( 0.000000, 0.000000, 0.024372) 27 O ( 0.000000, 0.000000, 0.051692) 28 O ( 0.000000, 0.000000, 0.041479) 29 O ( 0.000000, 0.000000, -0.019135) 30 O ( 0.000000, 0.000000, 0.025788) 31 O ( 0.000000, 0.000000, -0.025972) 32 O ( 0.000000, 0.000000, -0.026011) 33 O ( 0.000000, 0.000000, -0.005534) 34 O ( 0.000000, 0.000000, 0.001976) 35 O ( 0.000000, 0.000000, -0.000797) 36 O ( 0.000000, 0.000000, -0.000948) 37 O ( 0.000000, 0.000000, 0.024244) 38 O ( 0.000000, 0.000000, 0.058165) 39 O ( 0.000000, 0.000000, 0.001652) 40 O ( 0.000000, 0.000000, 0.002385) 41 O ( 0.000000, 0.000000, 0.058890) 42 O ( 0.000000, 0.000000, 0.035835) 43 O ( 0.000000, 0.000000, 0.038222) 44 O ( 0.000000, 0.000000, 0.162155) 45 O ( 0.000000, 0.000000, 0.162955) 46 O ( 0.000000, 0.000000, 0.162712) 47 Ru ( 0.000000, 0.000000, -0.347428) 48 Ru ( 0.000000, 0.000000, 0.652301) 49 Ru ( 0.000000, 0.000000, -0.097225) 50 Ru ( 0.000000, 0.000000, 0.090290) 51 Ru ( 0.000000, 0.000000, -0.169128) 52 Ru ( 0.000000, 0.000000, 0.041247) 53 Ru ( 0.000000, 0.000000, -0.004639) 54 Ru ( 0.000000, 0.000000, 0.730844) 55 Ru ( 0.000000, 0.000000, -0.236875) 56 Ru ( 0.000000, 0.000000, 0.658427) 57 Ru ( 0.000000, 0.000000, -0.101083) 58 Ru ( 0.000000, 0.000000, 0.001053) 59 Ru ( 0.000000, 0.000000, -0.083087) 60 Ru ( 0.000000, 0.000000, -0.030952) 61 Ru ( 0.000000, 0.000000, -0.462755) 62 Ru ( 0.000000, 0.000000, -0.385652) 63 Ru ( 0.000000, 0.000000, 0.663274) 64 Ru ( 0.000000, 0.000000, -0.096967) 65 Ru ( 0.000000, 0.000000, 0.065964) 66 Ru ( 0.000000, 0.000000, 0.109503) 67 Ru ( 0.000000, 0.000000, -0.136876) 68 O ( 0.000000, 0.000000, -0.012967) 69 Ni ( 0.000000, 0.000000, 0.992113) 70 Ni ( 0.000000, 0.000000, 1.182702) 71 O ( 0.000000, 0.000000, 0.044442) 72 Ni ( 0.000000, 0.000000, 1.174339) 73 H ( 0.000000, 0.000000, -0.000687) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +391.776403 Potential: -544.986329 External: +0.000000 XC: -389.785647 Entropy (-ST): -0.361302 Local: +23.902023 -------------------------- Free energy: -519.454853 Extrapolated: -519.274202 Dipole-layer corrected work functions: 5.632529, 6.060317 eV Spin contamination: 2.797084 electrons Fermi level: -5.84642 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.05785 0.32855 -5.80907 0.10715 0 338 -6.03599 0.32598 -5.75898 0.04940 0 339 -5.95808 0.30106 -5.69348 0.01495 0 340 -5.92317 0.27425 -5.69317 0.01486 1 337 -6.05202 0.32796 -5.79140 0.08322 1 338 -5.97543 0.30986 -5.73411 0.03189 1 339 -5.95192 0.29729 -5.68713 0.01323 1 340 -5.91448 0.26531 -5.61142 0.00300 No gap Forces in eV/Ang: 0 O 0.00100 0.00041 -0.32709 1 O 0.00003 0.00297 0.36929 2 O -0.48269 -0.01035 -0.68317 3 O 0.48170 -0.01157 -0.68246 4 O 0.00035 0.00107 0.01479 5 O -0.00133 -0.01075 0.53474 6 O 0.01027 0.02649 -0.09013 7 O -0.00893 0.02762 -0.09103 8 O 0.00043 0.01710 0.02539 9 O -0.00153 0.00277 -0.00840 10 O -0.00042 -0.00302 0.00082 11 O -0.00164 -0.00261 0.00025 12 O 0.00510 0.06488 -0.08100 13 O -0.00644 -0.00948 0.01639 14 O -0.00065 0.00631 -0.31435 15 O -0.00047 0.01834 0.37054 16 O -0.48904 0.00784 -0.67849 17 O 0.48882 0.00822 -0.67801 18 O 0.00067 -0.00471 -0.02843 19 O -0.00142 0.02864 0.22808 20 O -0.05777 0.00978 -0.08505 21 O 0.05662 0.00969 -0.08415 22 O 0.00281 0.01500 0.00401 23 O -0.00251 0.01515 0.02218 24 O -0.03100 -0.01116 -0.00325 25 O 0.03265 -0.01149 -0.00134 26 O -0.00566 0.01219 0.02527 27 O -0.03246 0.00627 0.02150 28 O 0.01982 0.02966 0.03124 29 O -0.00179 -0.00120 -0.33549 30 O -0.00023 -0.01086 0.33527 31 O -0.46321 0.00590 -0.68134 32 O 0.46358 0.00508 -0.68142 33 O -0.00054 0.00466 -0.00835 34 O -0.00366 0.02318 0.58325 35 O 0.02113 -0.01901 -0.10259 36 O -0.02098 -0.01987 -0.10393 37 O 0.00005 -0.01431 -0.00128 38 O -0.00160 -0.01335 0.00992 39 O -0.01507 -0.00152 0.00519 40 O 0.01233 0.00055 0.00484 41 O -0.00993 -0.00890 0.01693 42 O 0.00335 -0.02748 -0.00234 43 O -0.03538 -0.00846 0.00198 44 O -0.00022 -0.00852 1.63286 45 O -0.00005 0.00174 1.63206 46 O 0.00047 0.00343 1.63197 47 Ru 0.00015 0.01615 1.62659 48 Ru 0.00133 -0.00035 -2.52393 49 Ru -0.00013 -0.00811 0.21810 50 Ru -0.00258 0.00268 -0.34843 51 Ru -0.00215 -0.00813 -0.01786 52 Ru -0.00202 -0.06323 -0.01655 53 Ru 0.00895 0.05523 -0.01968 54 Ru -0.00495 -0.09054 0.04228 55 Ru 0.00036 0.00769 1.67516 56 Ru -0.00076 -0.00172 -2.50227 57 Ru 0.00164 -0.04290 0.37758 58 Ru 0.00462 0.04306 -0.26012 59 Ru -0.00141 0.03655 -0.00766 60 Ru -0.00385 0.02505 0.00275 61 Ru 0.00092 0.03468 -0.04361 62 Ru -0.00006 -0.02486 1.62632 63 Ru -0.00017 -0.00342 -2.52391 64 Ru 0.00037 0.04976 0.42699 65 Ru 0.00154 -0.03716 -0.28235 66 Ru 0.00391 -0.00964 0.00098 67 Ru -0.00117 0.03793 -0.01519 68 O -0.00305 -0.00955 -0.00834 69 Ni -0.00136 -0.02937 0.00291 70 Ni -0.00139 0.00502 0.00313 71 O 0.00185 -0.01281 0.00752 72 Ni -0.00410 0.01153 0.01335 73 H 0.01467 0.00451 -0.00308 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197806 0.000456 20.148225 ( 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 0.004186 0.101684 23.353135 ( 0.0000, 0.0000, 0.0000) 9 O 3.196687 0.004010 22.722469 ( 0.0000, 0.0000, 0.0000) 10 O 1.250074 1.569854 21.398067 ( 0.0000, 0.0000, 0.0000) 11 O 5.144761 1.569642 21.398975 ( 0.0000, 0.0000, 0.0000) 12 O 0.004029 0.102707 25.942362 ( 0.0000, 0.0000, 0.0000) 13 O 4.401580 1.492230 24.777750 ( 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 3.198047 3.114240 20.161290 ( 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 0.005849 3.074594 23.375140 ( 0.0000, 0.0000, 0.0000) 23 O 3.196031 3.105286 22.605566 ( 0.0000, 0.0000, 0.0000) 24 O 1.231807 4.667402 21.411021 ( 0.0000, 0.0000, 0.0000) 25 O 5.163861 4.667543 21.412366 ( 0.0000, 0.0000, 0.0000) 26 O -0.000797 3.052740 25.738685 ( 0.0000, 0.0000, 0.0000) 27 O 4.443479 4.674608 24.743886 ( 0.0000, 0.0000, 0.0000) 28 O 1.953386 4.682379 24.784661 ( 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 3.197830 6.228473 20.165034 ( 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 0.002072 6.133617 23.395120 ( 0.0000, 0.0000, 0.0000) 38 O 3.197065 6.238906 22.588743 ( 0.0000, 0.0000, 0.0000) 39 O 1.239163 7.786030 21.439539 ( 0.0000, 0.0000, 0.0000) 40 O 5.156276 7.786111 21.441904 ( 0.0000, 0.0000, 0.0000) 41 O -0.066924 6.152792 26.055015 ( 0.0000, 0.0000, 0.0000) 42 O 4.413299 7.775551 24.766048 ( 0.0000, 0.0000, 0.0000) 43 O 1.984668 7.765424 24.780564 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000036 0.022077 21.440077 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196996 1.525048 21.458594 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.207025 -0.056385 25.122403 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006940 1.447691 24.748208 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000026 3.114226 21.413814 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197929 4.667666 21.419865 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.002681 4.638255 24.673139 ( 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 -0.000227 6.229776 21.454274 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197690 7.823949 21.465787 ( 0.0000, 0.0000, 0.0000) 68 O 3.200358 -0.032765 26.799001 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.205289 6.214829 24.560592 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.202429 3.120668 24.566957 ( 0.0000, 0.0000, 1.1000) 71 O 2.007471 1.496354 24.780505 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.004454 7.790493 24.752906 ( 0.0000, 0.0000, 1.1000) 73 H 0.725759 6.131874 26.620903 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:38:04 -2.73 +inf -520.206505 3 1 +3.9834 iter: 2 13:39:00 -2.38 -2.15 -528.490582 3 1 +4.3846 iter: 3 13:39:56 -2.58 -1.60 -519.285190 3 1 +5.0569 iter: 4 13:40:53 -3.43 -2.81 -519.266464 3 1 +5.2914 iter: 5 13:41:49 -3.79 -2.95 -519.256534 3 1 +5.6248 iter: 6 13:42:45 -4.05 -3.28 -519.262413 3 1 +5.8227 iter: 7 13:43:42 -4.18 -3.41 -519.266702 2 1 +5.9174 iter: 8 13:44:38 -4.84 -3.49 -519.266867 2 1 +5.9171 iter: 9 13:45:34 -5.05 -3.57 -519.267236 2 1 +5.9034 iter: 10 13:46:31 -5.19 -3.63 -519.268667 2 1 +5.8881 iter: 11 13:47:27 -5.28 -3.64 -519.268673 2 1 +5.8474 iter: 12 13:48:23 -5.81 -3.66 -519.268899 2 1 +5.8598 iter: 13 13:49:20 -5.79 -3.76 -519.268724 2 1 +5.8474 iter: 14 13:50:16 -5.52 -3.86 -519.268948 2 1 +5.8316 iter: 15 13:51:12 -5.37 -3.92 -519.269548 2 1 +5.7812 iter: 16 13:52:08 -5.86 -3.87 -519.270180 2 1 +5.7852 iter: 17 13:53:05 -6.77 -3.86 -519.269742 2 1 +5.7824 iter: 18 13:54:01 -6.98 -3.92 -519.269656 2 1 +5.7817 iter: 19 13:54:57 -6.61 -3.95 -519.269779 2 1 +5.7752 iter: 20 13:55:54 -6.44 -3.98 -519.269742 2 1 +5.7633 iter: 21 13:56:50 -6.80 -3.98 -519.269916 2 1 +5.7635 iter: 22 13:57:46 -6.94 -3.99 -519.269793 2 1 +5.7598 iter: 23 13:58:42 -6.67 -4.04 -519.269833 2 1 +5.7587 Converged after 23 iterations. Dipole moment: (-57.553320, -56.984395, -0.136936) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.760776) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012100) 1 O ( 0.000000, 0.000000, 0.027820) 2 O ( 0.000000, 0.000000, -0.021039) 3 O ( 0.000000, 0.000000, -0.021063) 4 O ( 0.000000, 0.000000, -0.020558) 5 O ( 0.000000, 0.000000, 0.006328) 6 O ( 0.000000, 0.000000, -0.000846) 7 O ( 0.000000, 0.000000, -0.001033) 8 O ( 0.000000, 0.000000, 0.045316) 9 O ( 0.000000, 0.000000, -0.010492) 10 O ( 0.000000, 0.000000, -0.000889) 11 O ( 0.000000, 0.000000, -0.000784) 12 O ( 0.000000, 0.000000, 0.266287) 13 O ( 0.000000, 0.000000, 0.045230) 14 O ( 0.000000, 0.000000, -0.005011) 15 O ( 0.000000, 0.000000, 0.026938) 16 O ( 0.000000, 0.000000, -0.023180) 17 O ( 0.000000, 0.000000, -0.023289) 18 O ( 0.000000, 0.000000, -0.005926) 19 O ( 0.000000, 0.000000, 0.011165) 20 O ( 0.000000, 0.000000, -0.001135) 21 O ( 0.000000, 0.000000, -0.001423) 22 O ( 0.000000, 0.000000, -0.033096) 23 O ( 0.000000, 0.000000, 0.075561) 24 O ( 0.000000, 0.000000, -0.001379) 25 O ( 0.000000, 0.000000, -0.000635) 26 O ( 0.000000, 0.000000, 0.019104) 27 O ( 0.000000, 0.000000, 0.052856) 28 O ( 0.000000, 0.000000, 0.041360) 29 O ( 0.000000, 0.000000, -0.019571) 30 O ( 0.000000, 0.000000, 0.025848) 31 O ( 0.000000, 0.000000, -0.026657) 32 O ( 0.000000, 0.000000, -0.026698) 33 O ( 0.000000, 0.000000, -0.005530) 34 O ( 0.000000, 0.000000, 0.002128) 35 O ( 0.000000, 0.000000, -0.000722) 36 O ( 0.000000, 0.000000, -0.000864) 37 O ( 0.000000, 0.000000, 0.025692) 38 O ( 0.000000, 0.000000, 0.057714) 39 O ( 0.000000, 0.000000, 0.001530) 40 O ( 0.000000, 0.000000, 0.002305) 41 O ( 0.000000, 0.000000, 0.057149) 42 O ( 0.000000, 0.000000, 0.034787) 43 O ( 0.000000, 0.000000, 0.037277) 44 O ( 0.000000, 0.000000, 0.161857) 45 O ( 0.000000, 0.000000, 0.163047) 46 O ( 0.000000, 0.000000, 0.162616) 47 Ru ( 0.000000, 0.000000, -0.355009) 48 Ru ( 0.000000, 0.000000, 0.656255) 49 Ru ( 0.000000, 0.000000, -0.096129) 50 Ru ( 0.000000, 0.000000, 0.089142) 51 Ru ( 0.000000, 0.000000, -0.164757) 52 Ru ( 0.000000, 0.000000, 0.038794) 53 Ru ( 0.000000, 0.000000, -0.005636) 54 Ru ( 0.000000, 0.000000, 0.723561) 55 Ru ( 0.000000, 0.000000, -0.249703) 56 Ru ( 0.000000, 0.000000, 0.657917) 57 Ru ( 0.000000, 0.000000, -0.100467) 58 Ru ( 0.000000, 0.000000, -0.000029) 59 Ru ( 0.000000, 0.000000, -0.078610) 60 Ru ( 0.000000, 0.000000, -0.030076) 61 Ru ( 0.000000, 0.000000, -0.465430) 62 Ru ( 0.000000, 0.000000, -0.390844) 63 Ru ( 0.000000, 0.000000, 0.660043) 64 Ru ( 0.000000, 0.000000, -0.096414) 65 Ru ( 0.000000, 0.000000, 0.065318) 66 Ru ( 0.000000, 0.000000, 0.112372) 67 Ru ( 0.000000, 0.000000, -0.139552) 68 O ( 0.000000, 0.000000, -0.013409) 69 Ni ( 0.000000, 0.000000, 0.978822) 70 Ni ( 0.000000, 0.000000, 1.181729) 71 O ( 0.000000, 0.000000, 0.044876) 72 Ni ( 0.000000, 0.000000, 1.179498) 73 H ( 0.000000, 0.000000, -0.000698) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +391.432357 Potential: -544.587976 External: +0.000000 XC: -389.826418 Entropy (-ST): -0.361831 Local: +23.893120 -------------------------- Free energy: -519.450748 Extrapolated: -519.269833 Dipole-layer corrected work functions: 5.631201, 6.046651 eV Spin contamination: 2.829809 electrons Fermi level: -5.83893 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.04766 0.32828 -5.80420 0.11100 0 338 -6.02908 0.32606 -5.75397 0.05152 0 339 -5.94861 0.29990 -5.68749 0.01538 0 340 -5.91602 0.27458 -5.68574 0.01488 1 337 -6.04346 0.32785 -5.78662 0.08666 1 338 -5.96801 0.30989 -5.72873 0.03314 1 339 -5.94426 0.29719 -5.67960 0.01322 1 340 -5.90651 0.26480 -5.60605 0.00313 No gap Forces in eV/Ang: 0 O 0.00105 0.00286 -0.31919 1 O -0.00000 0.00164 0.37086 2 O -0.47741 -0.00940 -0.68063 3 O 0.47643 -0.01059 -0.67995 4 O -0.00052 0.00178 0.02691 5 O -0.00190 -0.01650 0.54319 6 O 0.01206 0.02461 -0.08958 7 O -0.01051 0.02583 -0.09018 8 O -0.00947 0.00363 -0.00331 9 O 0.00123 0.00012 0.01284 10 O 0.01296 -0.00796 0.01274 11 O -0.01617 -0.00504 0.01423 12 O -0.00654 -0.09206 0.15232 13 O 0.01512 -0.01530 0.02947 14 O -0.00051 0.00492 -0.30790 15 O -0.00037 0.02002 0.36902 16 O -0.48278 0.00624 -0.67581 17 O 0.48251 0.00658 -0.67526 18 O 0.00086 -0.00238 -0.00342 19 O -0.00323 0.01817 0.22531 20 O -0.05757 0.01109 -0.08053 21 O 0.05639 0.01080 -0.07977 22 O -0.00555 0.01308 0.02435 23 O -0.00303 0.02490 0.00925 24 O 0.04057 -0.00691 -0.01926 25 O -0.04273 -0.00635 -0.02074 26 O -0.00959 0.05384 0.04305 27 O -0.02874 -0.00761 0.03089 28 O 0.00478 0.04211 0.04457 29 O -0.00169 -0.00243 -0.32597 30 O -0.00012 -0.01069 0.33479 31 O -0.45673 0.00642 -0.67752 32 O 0.45710 0.00555 -0.67756 33 O 0.00075 0.00521 0.01031 34 O -0.00487 0.03289 0.58131 35 O 0.02283 -0.01798 -0.10202 36 O -0.02270 -0.01874 -0.10341 37 O -0.00721 -0.04128 0.01419 38 O -0.00273 -0.02030 -0.01495 39 O -0.00485 0.00631 0.01889 40 O -0.00363 0.00586 0.01708 41 O -0.04186 -0.00620 0.02154 42 O -0.00493 -0.03485 0.01418 43 O -0.01094 -0.01341 0.01201 44 O -0.00020 -0.00885 1.63047 45 O -0.00006 0.00226 1.62857 46 O 0.00038 0.00287 1.63164 47 Ru 0.00010 0.01591 1.63755 48 Ru 0.00124 0.00033 -2.52810 49 Ru -0.00007 -0.01196 0.22486 50 Ru -0.00258 -0.00269 -0.34746 51 Ru -0.00212 0.01232 -0.03350 52 Ru -0.00701 -0.06997 0.00692 53 Ru -0.06530 0.09921 -0.00310 54 Ru 0.04000 0.18228 -0.20432 55 Ru 0.00030 0.00735 1.68326 56 Ru -0.00064 -0.00382 -2.50606 57 Ru 0.00168 -0.04885 0.36551 58 Ru 0.00485 0.04469 -0.26280 59 Ru 0.00667 0.04180 0.06472 60 Ru -0.01150 -0.00892 0.00986 61 Ru 0.01223 0.14096 -0.18277 62 Ru -0.00007 -0.02418 1.63754 63 Ru -0.00008 -0.00180 -2.52377 64 Ru -0.00024 0.05776 0.42581 65 Ru 0.00165 -0.03274 -0.27856 66 Ru 0.01363 -0.05271 0.05069 67 Ru -0.00560 0.03094 -0.01345 68 O 0.00097 -0.01983 -0.01937 69 Ni -0.02091 -0.03269 -0.00080 70 Ni -0.01485 0.01253 -0.01030 71 O 0.00545 -0.01446 0.01990 72 Ni -0.00758 -0.07270 -0.04742 73 H 0.04690 0.00341 0.01321 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197774 0.000808 20.148122 ( 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 0.004156 0.102339 23.351606 ( 0.0000, 0.0000, 0.0000) 9 O 3.196775 0.004105 22.722163 ( 0.0000, 0.0000, 0.0000) 10 O 1.250231 1.569883 21.397872 ( 0.0000, 0.0000, 0.0000) 11 O 5.144820 1.569722 21.398830 ( 0.0000, 0.0000, 0.0000) 12 O 0.003609 0.098721 25.948408 ( 0.0000, 0.0000, 0.0000) 13 O 4.401969 1.491444 24.776537 ( 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 3.198001 3.114894 20.162168 ( 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 0.005658 3.074295 23.374251 ( 0.0000, 0.0000, 0.0000) 23 O 3.196213 3.104999 22.605467 ( 0.0000, 0.0000, 0.0000) 24 O 1.234340 4.667843 21.410766 ( 0.0000, 0.0000, 0.0000) 25 O 5.161265 4.667915 21.411890 ( 0.0000, 0.0000, 0.0000) 26 O -0.000309 3.052532 25.738112 ( 0.0000, 0.0000, 0.0000) 27 O 4.446040 4.674397 24.743241 ( 0.0000, 0.0000, 0.0000) 28 O 1.951364 4.680716 24.783324 ( 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 3.197895 6.227250 20.165137 ( 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 0.002214 6.133862 23.395200 ( 0.0000, 0.0000, 0.0000) 38 O 3.197144 6.238796 22.588728 ( 0.0000, 0.0000, 0.0000) 39 O 1.239665 7.786299 21.439014 ( 0.0000, 0.0000, 0.0000) 40 O 5.155881 7.786276 21.441318 ( 0.0000, 0.0000, 0.0000) 41 O -0.067615 6.152947 26.053690 ( 0.0000, 0.0000, 0.0000) 42 O 4.414401 7.778034 24.766380 ( 0.0000, 0.0000, 0.0000) 43 O 1.985392 7.766218 24.780546 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000015 0.022236 21.438634 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196971 1.524347 21.458944 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206098 -0.054483 25.123167 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008006 1.449629 24.745418 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000084 3.114849 21.414743 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197763 4.667171 21.420014 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.002240 4.640332 24.669314 ( 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 0.000010 6.229075 21.454643 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197657 7.823881 21.465377 ( 0.0000, 0.0000, 0.0000) 68 O 3.200331 -0.032583 26.799325 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.205426 6.215105 24.560249 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.202330 3.120764 24.566164 ( 0.0000, 0.0000, 1.1000) 71 O 2.007607 1.496134 24.780107 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.004647 7.789764 24.750519 ( 0.0000, 0.0000, 1.1000) 73 H 0.724911 6.131687 26.620877 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:01:07 -3.22 +inf -519.385747 3 1 +5.4082 iter: 2 14:02:02 -3.26 -2.58 -520.118509 3 1 +6.4281 iter: 3 14:02:57 -3.48 -2.15 -519.277133 3 1 +5.7611 iter: 4 14:03:52 -4.30 -3.34 -519.275534 2 1 +5.7828 iter: 5 14:04:47 -4.55 -3.49 -519.274016 2 1 +5.8049 iter: 6 14:05:42 -4.83 -3.69 -519.274083 2 1 +5.7810 iter: 7 14:06:37 -5.45 -3.55 -519.274465 2 1 +5.8161 iter: 8 14:07:32 -5.72 -3.66 -519.273670 2 1 +5.8029 iter: 9 14:08:27 -6.09 -3.90 -519.273787 2 1 +5.8036 iter: 10 14:09:22 -6.16 -3.93 -519.273994 2 1 +5.8035 iter: 11 14:10:17 -6.20 -3.96 -519.274030 2 1 +5.8018 iter: 12 14:11:12 -5.97 -4.02 -519.273902 2 1 +5.7926 iter: 13 14:12:07 -6.55 -3.94 -519.274340 2 1 +5.8045 iter: 14 14:13:02 -6.70 -3.94 -519.274115 2 1 +5.7974 iter: 15 14:13:57 -6.44 -4.12 -519.274086 2 1 +5.7925 Converged after 15 iterations. Dipole moment: (-57.596836, -57.050844, -0.140843) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.792917) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011885) 1 O ( 0.000000, 0.000000, 0.027857) 2 O ( 0.000000, 0.000000, -0.020531) 3 O ( 0.000000, 0.000000, -0.020549) 4 O ( 0.000000, 0.000000, -0.020551) 5 O ( 0.000000, 0.000000, 0.006530) 6 O ( 0.000000, 0.000000, -0.000816) 7 O ( 0.000000, 0.000000, -0.001001) 8 O ( 0.000000, 0.000000, 0.043595) 9 O ( 0.000000, 0.000000, -0.010823) 10 O ( 0.000000, 0.000000, -0.000976) 11 O ( 0.000000, 0.000000, -0.000851) 12 O ( 0.000000, 0.000000, 0.270618) 13 O ( 0.000000, 0.000000, 0.044992) 14 O ( 0.000000, 0.000000, -0.005102) 15 O ( 0.000000, 0.000000, 0.026903) 16 O ( 0.000000, 0.000000, -0.022693) 17 O ( 0.000000, 0.000000, -0.022800) 18 O ( 0.000000, 0.000000, -0.005863) 19 O ( 0.000000, 0.000000, 0.011104) 20 O ( 0.000000, 0.000000, -0.001101) 21 O ( 0.000000, 0.000000, -0.001398) 22 O ( 0.000000, 0.000000, -0.032719) 23 O ( 0.000000, 0.000000, 0.075232) 24 O ( 0.000000, 0.000000, -0.001446) 25 O ( 0.000000, 0.000000, -0.000728) 26 O ( 0.000000, 0.000000, 0.021953) 27 O ( 0.000000, 0.000000, 0.053564) 28 O ( 0.000000, 0.000000, 0.042106) 29 O ( 0.000000, 0.000000, -0.019527) 30 O ( 0.000000, 0.000000, 0.025886) 31 O ( 0.000000, 0.000000, -0.026127) 32 O ( 0.000000, 0.000000, -0.026168) 33 O ( 0.000000, 0.000000, -0.005518) 34 O ( 0.000000, 0.000000, 0.002086) 35 O ( 0.000000, 0.000000, -0.000704) 36 O ( 0.000000, 0.000000, -0.000854) 37 O ( 0.000000, 0.000000, 0.024136) 38 O ( 0.000000, 0.000000, 0.057511) 39 O ( 0.000000, 0.000000, 0.001549) 40 O ( 0.000000, 0.000000, 0.002309) 41 O ( 0.000000, 0.000000, 0.058216) 42 O ( 0.000000, 0.000000, 0.034806) 43 O ( 0.000000, 0.000000, 0.037211) 44 O ( 0.000000, 0.000000, 0.161928) 45 O ( 0.000000, 0.000000, 0.162722) 46 O ( 0.000000, 0.000000, 0.162660) 47 Ru ( 0.000000, 0.000000, -0.347958) 48 Ru ( 0.000000, 0.000000, 0.654244) 49 Ru ( 0.000000, 0.000000, -0.095914) 50 Ru ( 0.000000, 0.000000, 0.091624) 51 Ru ( 0.000000, 0.000000, -0.171796) 52 Ru ( 0.000000, 0.000000, 0.039599) 53 Ru ( 0.000000, 0.000000, -0.005921) 54 Ru ( 0.000000, 0.000000, 0.732410) 55 Ru ( 0.000000, 0.000000, -0.246436) 56 Ru ( 0.000000, 0.000000, 0.656824) 57 Ru ( 0.000000, 0.000000, -0.100864) 58 Ru ( 0.000000, 0.000000, 0.000469) 59 Ru ( 0.000000, 0.000000, -0.083868) 60 Ru ( 0.000000, 0.000000, -0.030005) 61 Ru ( 0.000000, 0.000000, -0.459392) 62 Ru ( 0.000000, 0.000000, -0.384923) 63 Ru ( 0.000000, 0.000000, 0.660003) 64 Ru ( 0.000000, 0.000000, -0.095946) 65 Ru ( 0.000000, 0.000000, 0.065401) 66 Ru ( 0.000000, 0.000000, 0.112556) 67 Ru ( 0.000000, 0.000000, -0.141464) 68 O ( 0.000000, 0.000000, -0.012584) 69 Ni ( 0.000000, 0.000000, 0.983225) 70 Ni ( 0.000000, 0.000000, 1.180549) 71 O ( 0.000000, 0.000000, 0.044511) 72 Ni ( 0.000000, 0.000000, 1.176716) 73 H ( 0.000000, 0.000000, -0.000688) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +391.633511 Potential: -544.837287 External: +0.000000 XC: -389.783466 Entropy (-ST): -0.361365 Local: +23.893840 -------------------------- Free energy: -519.454768 Extrapolated: -519.274086 Dipole-layer corrected work functions: 5.630669, 6.057973 eV Spin contamination: 2.815666 electrons Fermi level: -5.84432 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.05480 0.32846 -5.80772 0.10826 0 338 -6.03400 0.32599 -5.75747 0.04989 0 339 -5.95586 0.30099 -5.69227 0.01520 0 340 -5.92149 0.27465 -5.69169 0.01504 1 337 -6.04944 0.32791 -5.79026 0.08443 1 338 -5.97353 0.30994 -5.73304 0.03249 1 339 -5.94957 0.29713 -5.68549 0.01335 1 340 -5.91180 0.26469 -5.61010 0.00305 No gap Forces in eV/Ang: 0 O 0.00116 0.00084 -0.32077 1 O -0.00001 0.00242 0.36766 2 O -0.47874 -0.00992 -0.68022 3 O 0.47777 -0.01115 -0.67955 4 O -0.00078 0.01715 0.01577 5 O -0.00099 -0.01098 0.56269 6 O 0.01137 0.02542 -0.08818 7 O -0.00988 0.02668 -0.08894 8 O -0.00366 -0.00478 -0.00856 9 O 0.00147 0.02020 -0.02882 10 O 0.01491 -0.00881 -0.00295 11 O -0.00505 -0.00768 -0.00148 12 O -0.01493 -0.17980 0.23429 13 O -0.01069 -0.05057 0.00157 14 O -0.00053 0.00436 -0.30837 15 O -0.00053 0.01875 0.37009 16 O -0.48423 0.00691 -0.67550 17 O 0.48399 0.00728 -0.67503 18 O -0.00066 0.04294 0.02315 19 O -0.00165 0.02687 0.20974 20 O -0.05680 0.01015 -0.08256 21 O 0.05560 0.00999 -0.08184 22 O -0.00806 -0.03649 -0.01811 23 O 0.00173 0.01496 0.02878 24 O 0.09798 0.01256 -0.01398 25 O -0.09722 0.00621 -0.01979 26 O 0.00179 -0.04209 0.04693 27 O 0.07121 -0.00872 0.02439 28 O -0.07340 -0.04246 0.02297 29 O -0.00188 0.00093 -0.32867 30 O -0.00025 -0.01039 0.33174 31 O -0.45923 0.00635 -0.67811 32 O 0.45959 0.00550 -0.67815 33 O 0.00157 -0.03529 0.00470 34 O -0.00402 0.02477 0.58134 35 O 0.02245 -0.01803 -0.10105 36 O -0.02233 -0.01897 -0.10241 37 O 0.00065 -0.04526 0.05433 38 O 0.00082 -0.00955 0.01157 39 O 0.01950 0.01273 -0.00107 40 O -0.01830 0.01540 -0.00380 41 O -0.01676 -0.00717 0.00926 42 O 0.06616 0.04629 0.00539 43 O -0.00891 0.00875 -0.00467 44 O -0.00021 -0.00810 1.64075 45 O -0.00002 0.00112 1.63917 46 O 0.00045 0.00333 1.64087 47 Ru 0.00012 0.01606 1.63501 48 Ru 0.00131 -0.00017 -2.52589 49 Ru -0.00001 -0.00912 0.22308 50 Ru -0.00277 0.00147 -0.34540 51 Ru -0.00304 -0.00674 -0.01629 52 Ru -0.00314 -0.04866 -0.00145 53 Ru -0.00414 0.04283 -0.01572 54 Ru -0.00518 0.07764 -0.10034 55 Ru 0.00033 0.00744 1.68155 56 Ru -0.00071 -0.00251 -2.50350 57 Ru 0.00179 -0.04536 0.36824 58 Ru 0.00449 0.04363 -0.26013 59 Ru -0.00192 0.00581 0.00839 60 Ru -0.00290 0.01489 -0.00507 61 Ru -0.00498 0.05559 -0.04267 62 Ru -0.00004 -0.02455 1.63415 63 Ru -0.00012 -0.00288 -2.52369 64 Ru 0.00029 0.05342 0.42614 65 Ru 0.00146 -0.03592 -0.27616 66 Ru 0.00285 -0.00891 0.00648 67 Ru -0.00159 0.03353 0.00685 68 O 0.00411 -0.01521 -0.01654 69 Ni -0.01105 -0.01443 0.00193 70 Ni -0.01147 0.01159 0.00065 71 O 0.00070 -0.04899 0.00659 72 Ni -0.01570 -0.05068 -0.02549 73 H 0.00780 0.00237 0.00124 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197597 0.002449 20.148477 ( 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 0.003755 0.106054 23.343549 ( 0.0000, 0.0000, 0.0000) 9 O 3.197257 0.004236 22.721300 ( 0.0000, 0.0000, 0.0000) 10 O 1.251391 1.569921 21.397356 ( 0.0000, 0.0000, 0.0000) 11 O 5.144540 1.570134 21.398603 ( 0.0000, 0.0000, 0.0000) 12 O 0.001360 0.077557 25.982276 ( 0.0000, 0.0000, 0.0000) 13 O 4.404612 1.487624 24.771119 ( 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 3.197791 3.117573 20.166242 ( 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 0.004551 3.073998 23.370564 ( 0.0000, 0.0000, 0.0000) 23 O 3.197032 3.104188 22.605011 ( 0.0000, 0.0000, 0.0000) 24 O 1.247615 4.669722 21.408725 ( 0.0000, 0.0000, 0.0000) 25 O 5.147590 4.669541 21.408761 ( 0.0000, 0.0000, 0.0000) 26 O 0.001868 3.054149 25.735623 ( 0.0000, 0.0000, 0.0000) 27 O 4.457269 4.673218 24.740568 ( 0.0000, 0.0000, 0.0000) 28 O 1.942134 4.674158 24.777564 ( 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 3.198243 6.221458 20.165974 ( 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 0.002687 6.134392 23.395078 ( 0.0000, 0.0000, 0.0000) 38 O 3.197479 6.237493 22.588156 ( 0.0000, 0.0000, 0.0000) 39 O 1.241814 7.787731 21.436901 ( 0.0000, 0.0000, 0.0000) 40 O 5.153970 7.787087 21.438878 ( 0.0000, 0.0000, 0.0000) 41 O -0.072556 6.153702 26.047209 ( 0.0000, 0.0000, 0.0000) 42 O 4.418839 7.788935 24.768517 ( 0.0000, 0.0000, 0.0000) 43 O 1.989080 7.769428 24.780950 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000109 0.024002 21.430666 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196680 1.520417 21.461468 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198362 -0.043009 25.127420 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015375 1.466183 24.724796 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000995 3.119079 21.421922 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196611 4.663398 21.421417 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000513 4.654745 24.644185 ( 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 0.001618 6.223536 21.458150 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197303 7.823099 21.462891 ( 0.0000, 0.0000, 0.0000) 68 O 3.200126 -0.032342 26.800636 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.205561 6.215998 24.558755 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.201451 3.121609 24.561746 ( 0.0000, 0.0000, 1.1000) 71 O 2.008692 1.495482 24.778506 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.005805 7.784213 24.736614 ( 0.0000, 0.0000, 1.1000) 73 H 0.721878 6.130822 26.621070 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:16:21 -1.66 +inf -520.003867 4 1 +5.7706 iter: 2 14:17:17 -2.27 -2.24 -523.393572 3 1 +3.5920 iter: 3 14:18:12 -2.63 -1.81 -519.477413 3 1 +5.8273 iter: 4 14:19:07 -3.35 -2.46 -519.304033 3 1 +5.7893 iter: 5 14:20:02 -3.40 -2.66 -519.223549 3 1 +5.7561 iter: 6 14:20:58 -3.59 -2.94 -519.217593 2 1 +5.6399 iter: 7 14:21:53 -4.28 -2.92 -519.227046 2 1 +5.8180 iter: 8 14:22:48 -4.32 -2.91 -519.208747 2 1 +5.7561 iter: 9 14:23:44 -4.74 -3.19 -519.210635 2 1 +5.7412 iter: 10 14:24:39 -3.98 -3.16 -519.209252 3 1 +5.8467 iter: 11 14:25:34 -4.65 -3.20 -519.215091 2 1 +5.8720 iter: 12 14:26:30 -4.69 -3.19 -519.215505 2 1 +5.8263 iter: 13 14:27:25 -5.25 -3.17 -519.214890 2 1 +5.8332 iter: 14 14:28:20 -4.54 -3.21 -519.214826 3 1 +5.8812 iter: 15 14:29:16 -5.06 -3.25 -519.211829 2 1 +5.8225 iter: 16 14:30:11 -4.94 -3.33 -519.211439 2 1 +5.8387 iter: 17 14:31:06 -4.81 -3.49 -519.210987 2 1 +5.8332 iter: 18 14:32:02 -4.93 -3.58 -519.211847 2 1 +5.8296 iter: 19 14:32:57 -5.36 -3.56 -519.211504 2 1 +5.7797 iter: 20 14:33:52 -5.29 -3.44 -519.211047 2 1 +5.8082 iter: 21 14:34:47 -5.30 -3.76 -519.211091 2 1 +5.7983 iter: 22 14:35:43 -5.68 -3.81 -519.211318 2 1 +5.7829 iter: 23 14:36:38 -5.84 -3.83 -519.211362 2 1 +5.7324 iter: 24 14:37:33 -6.11 -3.64 -519.211265 2 1 +5.7660 iter: 25 14:38:29 -6.24 -3.88 -519.211262 2 1 +5.7567 iter: 26 14:39:24 -6.14 -3.97 -519.211331 2 1 +5.7519 iter: 27 14:40:19 -6.38 -4.00 -519.211243 2 1 +5.7401 Converged after 27 iterations. Dipole moment: (-57.780126, -57.239542, -0.164258) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.747045) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012817) 1 O ( 0.000000, 0.000000, 0.027842) 2 O ( 0.000000, 0.000000, -0.021932) 3 O ( 0.000000, 0.000000, -0.021944) 4 O ( 0.000000, 0.000000, -0.020743) 5 O ( 0.000000, 0.000000, 0.007422) 6 O ( 0.000000, 0.000000, -0.000943) 7 O ( 0.000000, 0.000000, -0.001093) 8 O ( 0.000000, 0.000000, 0.035094) 9 O ( 0.000000, 0.000000, -0.012117) 10 O ( 0.000000, 0.000000, -0.001017) 11 O ( 0.000000, 0.000000, -0.000821) 12 O ( 0.000000, 0.000000, 0.300865) 13 O ( 0.000000, 0.000000, 0.042223) 14 O ( 0.000000, 0.000000, -0.006571) 15 O ( 0.000000, 0.000000, 0.026511) 16 O ( 0.000000, 0.000000, -0.023886) 17 O ( 0.000000, 0.000000, -0.023976) 18 O ( 0.000000, 0.000000, -0.005910) 19 O ( 0.000000, 0.000000, 0.011461) 20 O ( 0.000000, 0.000000, -0.001020) 21 O ( 0.000000, 0.000000, -0.001366) 22 O ( 0.000000, 0.000000, -0.031685) 23 O ( 0.000000, 0.000000, 0.072197) 24 O ( 0.000000, 0.000000, -0.001717) 25 O ( 0.000000, 0.000000, -0.001149) 26 O ( 0.000000, 0.000000, 0.039889) 27 O ( 0.000000, 0.000000, 0.052080) 28 O ( 0.000000, 0.000000, 0.041726) 29 O ( 0.000000, 0.000000, -0.020334) 30 O ( 0.000000, 0.000000, 0.025430) 31 O ( 0.000000, 0.000000, -0.027506) 32 O ( 0.000000, 0.000000, -0.027557) 33 O ( 0.000000, 0.000000, -0.005730) 34 O ( 0.000000, 0.000000, 0.002426) 35 O ( 0.000000, 0.000000, -0.000868) 36 O ( 0.000000, 0.000000, -0.001056) 37 O ( 0.000000, 0.000000, 0.015491) 38 O ( 0.000000, 0.000000, 0.056775) 39 O ( 0.000000, 0.000000, 0.001475) 40 O ( 0.000000, 0.000000, 0.002147) 41 O ( 0.000000, 0.000000, 0.063906) 42 O ( 0.000000, 0.000000, 0.035308) 43 O ( 0.000000, 0.000000, 0.036544) 44 O ( 0.000000, 0.000000, 0.163560) 45 O ( 0.000000, 0.000000, 0.162974) 46 O ( 0.000000, 0.000000, 0.163416) 47 Ru ( 0.000000, 0.000000, -0.367304) 48 Ru ( 0.000000, 0.000000, 0.660470) 49 Ru ( 0.000000, 0.000000, -0.097711) 50 Ru ( 0.000000, 0.000000, 0.097796) 51 Ru ( 0.000000, 0.000000, -0.198473) 52 Ru ( 0.000000, 0.000000, 0.036263) 53 Ru ( 0.000000, 0.000000, -0.008576) 54 Ru ( 0.000000, 0.000000, 0.756274) 55 Ru ( 0.000000, 0.000000, -0.264786) 56 Ru ( 0.000000, 0.000000, 0.657670) 57 Ru ( 0.000000, 0.000000, -0.103363) 58 Ru ( 0.000000, 0.000000, 0.004507) 59 Ru ( 0.000000, 0.000000, -0.098960) 60 Ru ( 0.000000, 0.000000, -0.033025) 61 Ru ( 0.000000, 0.000000, -0.441397) 62 Ru ( 0.000000, 0.000000, -0.401180) 63 Ru ( 0.000000, 0.000000, 0.665710) 64 Ru ( 0.000000, 0.000000, -0.098198) 65 Ru ( 0.000000, 0.000000, 0.067896) 66 Ru ( 0.000000, 0.000000, 0.095552) 67 Ru ( 0.000000, 0.000000, -0.143589) 68 O ( 0.000000, 0.000000, -0.010940) 69 Ni ( 0.000000, 0.000000, 1.003506) 70 Ni ( 0.000000, 0.000000, 1.172185) 71 O ( 0.000000, 0.000000, 0.040337) 72 Ni ( 0.000000, 0.000000, 1.157596) 73 H ( 0.000000, 0.000000, -0.000680) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +389.213702 Potential: -542.775596 External: +0.000000 XC: -389.389911 Entropy (-ST): -0.358509 Local: +23.919816 -------------------------- Free energy: -519.390498 Extrapolated: -519.211243 Dipole-layer corrected work functions: 5.627230, 6.125574 eV Spin contamination: 2.928702 electrons Fermi level: -5.87640 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.09574 0.32924 -5.83433 0.10041 0 338 -6.06138 0.32529 -5.78421 0.04554 0 339 -5.99578 0.30529 -5.72572 0.01560 0 340 -5.95093 0.27205 -5.72452 0.01525 1 337 -6.08167 0.32793 -5.81994 0.08143 1 338 -6.00511 0.30973 -5.76285 0.03118 1 339 -5.98043 0.29633 -5.71840 0.01357 1 340 -5.93847 0.25860 -5.64078 0.00297 No gap Forces in eV/Ang: 0 O 0.00127 0.00270 -0.31585 1 O 0.00015 0.00099 0.36809 2 O -0.47235 -0.00949 -0.67729 3 O 0.47112 -0.01075 -0.67634 4 O 0.00071 -0.03132 -0.00595 5 O 0.00033 0.01895 0.45954 6 O 0.00898 0.02847 -0.08301 7 O -0.00823 0.02989 -0.08431 8 O 0.05496 0.04985 0.07147 9 O -0.02315 -0.03046 0.00685 10 O -0.05387 0.03463 0.01874 11 O 0.04352 0.03220 0.00539 12 O 0.06748 0.83325 -1.19890 13 O -0.06089 0.10006 0.00534 14 O -0.00078 0.00688 -0.30555 15 O -0.00050 0.02021 0.37117 16 O -0.47819 0.00616 -0.67269 17 O 0.47815 0.00671 -0.67224 18 O -0.00334 -0.08949 -0.10836 19 O 0.00400 0.04909 0.27537 20 O -0.05502 0.00760 -0.08944 21 O 0.05378 0.00802 -0.08680 22 O 0.03913 0.13368 -0.01441 23 O -0.01334 -0.04684 0.05713 24 O -0.30624 -0.04098 0.10853 25 O 0.33123 -0.03588 0.12064 26 O 0.00727 0.09751 -0.20937 27 O -0.18750 0.05036 -0.04034 28 O 0.17618 0.11243 -0.01814 29 O -0.00187 -0.00175 -0.32787 30 O -0.00041 -0.01166 0.33143 31 O -0.45260 0.00727 -0.67530 32 O 0.45290 0.00663 -0.67530 33 O -0.00958 0.05385 -0.04922 34 O 0.00177 -0.00743 0.60213 35 O 0.02003 -0.01979 -0.09270 36 O -0.02014 -0.02106 -0.09322 37 O 0.01369 0.11089 -0.21042 38 O -0.00706 -0.00998 0.05327 39 O -0.07722 -0.04891 0.01994 40 O 0.08828 -0.04161 0.01785 41 O 0.24001 -0.00518 0.09110 42 O -0.13248 -0.04935 -0.04037 43 O -0.10139 -0.01537 -0.00675 44 O -0.00052 -0.00697 1.64334 45 O -0.00008 0.00068 1.64209 46 O 0.00058 0.00338 1.64383 47 Ru 0.00021 0.01197 1.63850 48 Ru 0.00165 0.00169 -2.52464 49 Ru 0.00016 0.00109 0.21898 50 Ru -0.00223 0.00959 -0.33787 51 Ru -0.01382 -0.13059 0.07897 52 Ru 0.02222 0.02848 -0.05314 53 Ru 0.31227 -0.19240 -0.08838 54 Ru -0.17949 -1.10596 1.09367 55 Ru 0.00041 0.00683 1.68060 56 Ru -0.00117 -0.00349 -2.49462 57 Ru 0.00218 -0.04003 0.41139 58 Ru 0.00401 0.04426 -0.23573 59 Ru -0.03776 -0.02895 -0.27314 60 Ru 0.03333 0.13191 -0.01523 61 Ru -0.05131 -0.36755 0.63533 62 Ru -0.00012 -0.02088 1.64137 63 Ru -0.00022 -0.00456 -2.52112 64 Ru 0.00142 0.04283 0.43871 65 Ru 0.00116 -0.04994 -0.28458 66 Ru -0.04542 0.20146 -0.19667 67 Ru 0.01723 0.00047 0.03046 68 O -0.03944 0.03874 0.06488 69 Ni 0.06191 0.01297 0.01063 70 Ni 0.07044 -0.02781 0.04235 71 O -0.03056 0.10566 -0.02057 72 Ni 0.00383 0.36289 0.24743 73 H -0.19428 0.00341 -0.16153 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197742 0.001116 20.148062 ( 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 0.004180 0.102702 23.350488 ( 0.0000, 0.0000, 0.0000) 9 O 3.196815 0.004284 22.721839 ( 0.0000, 0.0000, 0.0000) 10 O 1.250394 1.569947 21.397768 ( 0.0000, 0.0000, 0.0000) 11 O 5.144867 1.569846 21.398756 ( 0.0000, 0.0000, 0.0000) 12 O 0.003216 0.094797 25.953892 ( 0.0000, 0.0000, 0.0000) 13 O 4.402110 1.490757 24.775806 ( 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 3.197954 3.115659 20.163177 ( 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 0.005473 3.073636 23.373561 ( 0.0000, 0.0000, 0.0000) 23 O 3.196317 3.104806 22.605650 ( 0.0000, 0.0000, 0.0000) 24 O 1.236927 4.668261 21.410470 ( 0.0000, 0.0000, 0.0000) 25 O 5.158650 4.668259 21.411412 ( 0.0000, 0.0000, 0.0000) 26 O -0.000003 3.052251 25.737752 ( 0.0000, 0.0000, 0.0000) 27 O 4.448198 4.674144 24.743183 ( 0.0000, 0.0000, 0.0000) 28 O 1.949466 4.679351 24.782927 ( 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 3.197941 6.226256 20.165350 ( 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 0.002328 6.133652 23.395573 ( 0.0000, 0.0000, 0.0000) 38 O 3.197197 6.238741 22.588845 ( 0.0000, 0.0000, 0.0000) 39 O 1.240107 7.786532 21.438732 ( 0.0000, 0.0000, 0.0000) 40 O 5.155515 7.786433 21.440964 ( 0.0000, 0.0000, 0.0000) 41 O -0.067833 6.152838 26.053205 ( 0.0000, 0.0000, 0.0000) 42 O 4.415496 7.779991 24.766618 ( 0.0000, 0.0000, 0.0000) 43 O 1.985844 7.766751 24.780514 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000059 0.022048 21.437718 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196954 1.523468 21.459111 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205906 -0.053199 25.123330 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008321 1.450471 24.743826 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000072 3.115194 21.415032 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197684 4.667210 21.420002 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.002123 4.641829 24.667477 ( 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 0.000115 6.228839 21.454679 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197642 7.824167 21.465313 ( 0.0000, 0.0000, 0.0000) 68 O 3.200329 -0.032685 26.799405 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.205425 6.215230 24.560079 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.202217 3.120939 24.565773 ( 0.0000, 0.0000, 1.1000) 71 O 2.007529 1.495808 24.779867 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.004561 7.789140 24.749085 ( 0.0000, 0.0000, 1.1000) 73 H 0.724240 6.131626 26.620612 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:42:43 -1.77 +inf -519.852473 4 1 +6.0291 iter: 2 14:43:38 -2.40 -2.24 -522.673931 3 1 +3.2772 iter: 3 14:44:33 -2.86 -1.86 -519.335370 3 1 +5.5331 iter: 4 14:45:28 -3.44 -2.77 -519.312486 2 1 +5.5103 iter: 5 14:46:23 -3.48 -2.81 -519.282523 3 1 +5.6231 iter: 6 14:47:19 -3.94 -3.04 -519.279865 2 1 +5.6228 iter: 7 14:48:14 -4.11 -3.10 -519.290282 3 1 +5.7400 iter: 8 14:49:09 -4.69 -3.00 -519.277375 2 1 +5.6786 iter: 9 14:50:04 -5.00 -3.28 -519.277941 2 1 +5.7014 iter: 10 14:50:59 -5.07 -3.28 -519.277547 2 1 +5.7193 iter: 11 14:51:54 -5.19 -3.33 -519.277715 2 1 +5.7344 iter: 12 14:52:49 -4.79 -3.31 -519.281993 2 1 +5.6440 iter: 13 14:53:44 -4.70 -3.10 -519.274670 2 1 +5.7185 iter: 14 14:54:39 -5.24 -3.55 -519.274561 2 1 +5.7179 iter: 15 14:55:34 -5.33 -3.54 -519.274362 2 1 +5.7263 iter: 16 14:56:30 -5.17 -3.65 -519.274398 2 1 +5.7243 iter: 17 14:57:25 -5.64 -3.61 -519.274692 2 1 +5.7460 iter: 18 14:58:20 -5.73 -3.76 -519.274327 2 1 +5.7388 iter: 19 14:59:15 -5.56 -3.81 -519.274424 2 1 +5.7468 iter: 20 15:00:10 -5.80 -3.94 -519.274489 2 1 +5.7510 iter: 21 15:01:05 -6.07 -3.93 -519.275239 2 1 +5.7708 iter: 22 15:02:00 -6.43 -3.81 -519.274667 2 1 +5.7611 iter: 23 15:02:56 -6.81 -4.08 -519.274767 2 1 +5.7670 Converged after 23 iterations. Dipole moment: (-57.597942, -57.019106, -0.143760) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.757516) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012460) 1 O ( 0.000000, 0.000000, 0.027816) 2 O ( 0.000000, 0.000000, -0.021374) 3 O ( 0.000000, 0.000000, -0.021392) 4 O ( 0.000000, 0.000000, -0.020726) 5 O ( 0.000000, 0.000000, 0.006784) 6 O ( 0.000000, 0.000000, -0.000899) 7 O ( 0.000000, 0.000000, -0.001076) 8 O ( 0.000000, 0.000000, 0.043023) 9 O ( 0.000000, 0.000000, -0.010851) 10 O ( 0.000000, 0.000000, -0.001002) 11 O ( 0.000000, 0.000000, -0.000876) 12 O ( 0.000000, 0.000000, 0.274880) 13 O ( 0.000000, 0.000000, 0.044615) 14 O ( 0.000000, 0.000000, -0.005469) 15 O ( 0.000000, 0.000000, 0.026778) 16 O ( 0.000000, 0.000000, -0.023309) 17 O ( 0.000000, 0.000000, -0.023415) 18 O ( 0.000000, 0.000000, -0.005884) 19 O ( 0.000000, 0.000000, 0.011325) 20 O ( 0.000000, 0.000000, -0.001115) 21 O ( 0.000000, 0.000000, -0.001413) 22 O ( 0.000000, 0.000000, -0.032748) 23 O ( 0.000000, 0.000000, 0.074845) 24 O ( 0.000000, 0.000000, -0.001566) 25 O ( 0.000000, 0.000000, -0.000875) 26 O ( 0.000000, 0.000000, 0.023956) 27 O ( 0.000000, 0.000000, 0.052295) 28 O ( 0.000000, 0.000000, 0.041404) 29 O ( 0.000000, 0.000000, -0.019825) 30 O ( 0.000000, 0.000000, 0.025767) 31 O ( 0.000000, 0.000000, -0.026937) 32 O ( 0.000000, 0.000000, -0.026978) 33 O ( 0.000000, 0.000000, -0.005604) 34 O ( 0.000000, 0.000000, 0.002339) 35 O ( 0.000000, 0.000000, -0.000774) 36 O ( 0.000000, 0.000000, -0.000928) 37 O ( 0.000000, 0.000000, 0.022998) 38 O ( 0.000000, 0.000000, 0.057601) 39 O ( 0.000000, 0.000000, 0.001518) 40 O ( 0.000000, 0.000000, 0.002265) 41 O ( 0.000000, 0.000000, 0.058814) 42 O ( 0.000000, 0.000000, 0.035088) 43 O ( 0.000000, 0.000000, 0.037507) 44 O ( 0.000000, 0.000000, 0.162536) 45 O ( 0.000000, 0.000000, 0.163015) 46 O ( 0.000000, 0.000000, 0.163057) 47 Ru ( 0.000000, 0.000000, -0.361367) 48 Ru ( 0.000000, 0.000000, 0.657352) 49 Ru ( 0.000000, 0.000000, -0.097279) 50 Ru ( 0.000000, 0.000000, 0.092958) 51 Ru ( 0.000000, 0.000000, -0.173391) 52 Ru ( 0.000000, 0.000000, 0.037663) 53 Ru ( 0.000000, 0.000000, -0.006473) 54 Ru ( 0.000000, 0.000000, 0.731946) 55 Ru ( 0.000000, 0.000000, -0.254860) 56 Ru ( 0.000000, 0.000000, 0.658612) 57 Ru ( 0.000000, 0.000000, -0.102218) 58 Ru ( 0.000000, 0.000000, 0.002719) 59 Ru ( 0.000000, 0.000000, -0.086728) 60 Ru ( 0.000000, 0.000000, -0.030387) 61 Ru ( 0.000000, 0.000000, -0.463488) 62 Ru ( 0.000000, 0.000000, -0.393016) 63 Ru ( 0.000000, 0.000000, 0.663289) 64 Ru ( 0.000000, 0.000000, -0.098278) 65 Ru ( 0.000000, 0.000000, 0.067701) 66 Ru ( 0.000000, 0.000000, 0.108557) 67 Ru ( 0.000000, 0.000000, -0.140769) 68 O ( 0.000000, 0.000000, -0.012722) 69 Ni ( 0.000000, 0.000000, 0.988711) 70 Ni ( 0.000000, 0.000000, 1.182315) 71 O ( 0.000000, 0.000000, 0.044111) 72 Ni ( 0.000000, 0.000000, 1.173681) 73 H ( 0.000000, 0.000000, -0.000689) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +391.355569 Potential: -544.607094 External: +0.000000 XC: -389.746064 Entropy (-ST): -0.360662 Local: +23.903153 -------------------------- Free energy: -519.455098 Extrapolated: -519.274767 Dipole-layer corrected work functions: 5.630182, 6.066337 eV Spin contamination: 2.870151 electrons Fermi level: -5.84826 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.05952 0.32853 -5.81097 0.10725 0 338 -6.03679 0.32583 -5.76072 0.04932 0 339 -5.95961 0.30088 -5.69600 0.01514 0 340 -5.92412 0.27337 -5.69559 0.01502 1 337 -6.05331 0.32790 -5.79406 0.08425 1 338 -5.97681 0.30966 -5.73702 0.03251 1 339 -5.95308 0.29685 -5.68941 0.01335 1 340 -5.91507 0.26396 -5.61427 0.00307 No gap Forces in eV/Ang: 0 O 0.00123 0.00020 -0.32186 1 O -0.00004 0.00174 0.36618 2 O -0.47885 -0.01039 -0.67908 3 O 0.47788 -0.01163 -0.67838 4 O 0.00028 0.01414 0.02210 5 O -0.00107 -0.00987 0.56714 6 O 0.01140 0.02724 -0.08743 7 O -0.00982 0.02824 -0.08849 8 O -0.01343 0.00039 -0.01115 9 O 0.00504 0.02297 -0.01845 10 O 0.00524 -0.01859 -0.00384 11 O -0.00315 -0.01970 0.00217 12 O -0.01177 -0.08807 0.14376 13 O -0.00774 -0.03353 0.00620 14 O -0.00070 0.00302 -0.30427 15 O -0.00056 0.01848 0.36843 16 O -0.48500 0.00737 -0.67443 17 O 0.48479 0.00775 -0.67401 18 O 0.00112 0.03494 -0.00355 19 O -0.00206 0.02792 0.20104 20 O -0.05723 0.00944 -0.07803 21 O 0.05634 0.00912 -0.07825 22 O -0.00722 -0.05254 0.00964 23 O 0.00240 0.02233 0.01809 24 O 0.03307 0.00635 -0.01259 25 O -0.03370 0.00024 -0.01318 26 O -0.00354 -0.05283 0.03331 27 O 0.04466 0.00567 0.04609 28 O -0.05384 -0.01273 0.04150 29 O -0.00204 0.00361 -0.32585 30 O -0.00030 -0.00965 0.32976 31 O -0.45900 0.00642 -0.67710 32 O 0.45938 0.00559 -0.67716 33 O 0.00227 -0.01340 -0.00249 34 O -0.00468 0.02354 0.57993 35 O 0.02340 -0.01965 -0.09933 36 O -0.02307 -0.02018 -0.10132 37 O -0.00537 -0.03436 0.06101 38 O -0.00011 -0.00296 0.00896 39 O 0.01568 0.01020 -0.00650 40 O -0.01874 0.01589 -0.00452 41 O -0.05747 0.00431 -0.00539 42 O 0.06439 0.00028 0.00615 43 O -0.02969 -0.00580 -0.00272 44 O -0.00017 -0.00846 1.64524 45 O -0.00005 0.00153 1.64409 46 O 0.00046 0.00335 1.64577 47 Ru 0.00017 0.01664 1.63262 48 Ru 0.00131 -0.00047 -2.52540 49 Ru -0.00012 -0.00687 0.21833 50 Ru -0.00268 0.01232 -0.34451 51 Ru -0.00457 0.01452 -0.01463 52 Ru -0.00110 -0.04732 0.00556 53 Ru 0.00340 0.05155 0.00569 54 Ru -0.00379 0.07908 -0.06971 55 Ru 0.00039 0.00775 1.68190 56 Ru -0.00073 -0.00225 -2.50208 57 Ru 0.00208 -0.03783 0.37019 58 Ru 0.00397 0.04084 -0.25724 59 Ru -0.00285 -0.01978 0.01477 60 Ru -0.00251 0.00333 -0.01913 61 Ru -0.00655 0.07466 -0.05395 62 Ru -0.00005 -0.02550 1.63363 63 Ru -0.00014 -0.00291 -2.52355 64 Ru 0.00129 0.04615 0.42865 65 Ru 0.00114 -0.04415 -0.27646 66 Ru 0.00413 -0.00299 -0.01216 67 Ru 0.00050 0.03032 -0.00587 68 O 0.01162 -0.01562 -0.02485 69 Ni -0.00177 -0.00338 0.00722 70 Ni -0.01464 -0.00975 0.00244 71 O -0.00517 -0.04071 0.01013 72 Ni -0.02204 -0.05123 0.00812 73 H 0.02629 0.00352 0.00554 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197737 0.001280 20.148307 ( 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 0.004023 0.102889 23.349914 ( 0.0000, 0.0000, 0.0000) 9 O 3.196886 0.004468 22.721766 ( 0.0000, 0.0000, 0.0000) 10 O 1.250452 1.569778 21.397762 ( 0.0000, 0.0000, 0.0000) 11 O 5.144827 1.569688 21.398832 ( 0.0000, 0.0000, 0.0000) 12 O 0.003019 0.093408 25.956377 ( 0.0000, 0.0000, 0.0000) 13 O 4.402201 1.490440 24.775660 ( 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 3.197956 3.116021 20.163309 ( 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 0.005357 3.073127 23.373630 ( 0.0000, 0.0000, 0.0000) 23 O 3.196365 3.104958 22.605739 ( 0.0000, 0.0000, 0.0000) 24 O 1.237680 4.668384 21.410277 ( 0.0000, 0.0000, 0.0000) 25 O 5.157871 4.668326 21.411180 ( 0.0000, 0.0000, 0.0000) 26 O 0.000039 3.052043 25.737687 ( 0.0000, 0.0000, 0.0000) 27 O 4.448927 4.674177 24.743585 ( 0.0000, 0.0000, 0.0000) 28 O 1.948672 4.679150 24.783175 ( 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 3.197977 6.225991 20.165392 ( 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 0.002269 6.133410 23.396020 ( 0.0000, 0.0000, 0.0000) 38 O 3.197201 6.238673 22.588854 ( 0.0000, 0.0000, 0.0000) 39 O 1.240315 7.786667 21.438613 ( 0.0000, 0.0000, 0.0000) 40 O 5.155264 7.786589 21.440859 ( 0.0000, 0.0000, 0.0000) 41 O -0.068601 6.152936 26.052918 ( 0.0000, 0.0000, 0.0000) 42 O 4.416137 7.780291 24.766802 ( 0.0000, 0.0000, 0.0000) 43 O 1.985712 7.766759 24.780547 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000129 0.022292 21.437266 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196945 1.522928 21.459360 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205641 -0.052268 25.123632 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008608 1.451949 24.742485 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000074 3.115061 21.415508 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197621 4.667011 21.419844 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.002085 4.643260 24.665974 ( 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 0.000215 6.228630 21.454625 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197641 7.824330 21.465160 ( 0.0000, 0.0000, 0.0000) 68 O 3.200436 -0.032844 26.799228 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.205434 6.215327 24.560104 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.202044 3.120819 24.565600 ( 0.0000, 0.0000, 1.1000) 71 O 2.007470 1.495565 24.779904 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.004373 7.788442 24.748652 ( 0.0000, 0.0000, 1.1000) 73 H 0.724310 6.131627 26.620562 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 15:05:22 -3.89 +inf -519.275847 2 1 +5.7719 iter: 2 15:06:18 -4.77 -3.53 -519.275808 3 1 +5.7842 iter: 3 15:07:14 -5.13 -3.66 -519.276298 2 1 +5.7292 iter: 4 15:08:11 -5.34 -3.37 -519.274871 2 1 +5.7790 iter: 5 15:09:07 -5.56 -3.73 -519.273885 2 1 +5.7626 iter: 6 15:10:04 -5.85 -4.07 -519.273848 2 1 +5.7612 iter: 7 15:11:00 -6.05 -4.16 -519.273691 2 1 +5.7496 Converged after 7 iterations. Dipole moment: (-57.529309, -57.051697, -0.147499) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.761495) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012357) 1 O ( 0.000000, 0.000000, 0.027664) 2 O ( 0.000000, 0.000000, -0.021407) 3 O ( 0.000000, 0.000000, -0.021424) 4 O ( 0.000000, 0.000000, -0.020557) 5 O ( 0.000000, 0.000000, 0.006751) 6 O ( 0.000000, 0.000000, -0.000906) 7 O ( 0.000000, 0.000000, -0.001079) 8 O ( 0.000000, 0.000000, 0.042136) 9 O ( 0.000000, 0.000000, -0.011094) 10 O ( 0.000000, 0.000000, -0.001045) 11 O ( 0.000000, 0.000000, -0.000911) 12 O ( 0.000000, 0.000000, 0.275264) 13 O ( 0.000000, 0.000000, 0.044789) 14 O ( 0.000000, 0.000000, -0.005544) 15 O ( 0.000000, 0.000000, 0.026651) 16 O ( 0.000000, 0.000000, -0.023380) 17 O ( 0.000000, 0.000000, -0.023486) 18 O ( 0.000000, 0.000000, -0.005753) 19 O ( 0.000000, 0.000000, 0.011294) 20 O ( 0.000000, 0.000000, -0.001127) 21 O ( 0.000000, 0.000000, -0.001430) 22 O ( 0.000000, 0.000000, -0.032695) 23 O ( 0.000000, 0.000000, 0.074733) 24 O ( 0.000000, 0.000000, -0.001567) 25 O ( 0.000000, 0.000000, -0.000889) 26 O ( 0.000000, 0.000000, 0.025682) 27 O ( 0.000000, 0.000000, 0.052171) 28 O ( 0.000000, 0.000000, 0.041351) 29 O ( 0.000000, 0.000000, -0.019786) 30 O ( 0.000000, 0.000000, 0.025618) 31 O ( 0.000000, 0.000000, -0.027016) 32 O ( 0.000000, 0.000000, -0.027059) 33 O ( 0.000000, 0.000000, -0.005438) 34 O ( 0.000000, 0.000000, 0.002366) 35 O ( 0.000000, 0.000000, -0.000808) 36 O ( 0.000000, 0.000000, -0.000964) 37 O ( 0.000000, 0.000000, 0.022003) 38 O ( 0.000000, 0.000000, 0.057688) 39 O ( 0.000000, 0.000000, 0.001581) 40 O ( 0.000000, 0.000000, 0.002317) 41 O ( 0.000000, 0.000000, 0.059371) 42 O ( 0.000000, 0.000000, 0.034948) 43 O ( 0.000000, 0.000000, 0.037305) 44 O ( 0.000000, 0.000000, 0.162749) 45 O ( 0.000000, 0.000000, 0.163214) 46 O ( 0.000000, 0.000000, 0.163250) 47 Ru ( 0.000000, 0.000000, -0.362076) 48 Ru ( 0.000000, 0.000000, 0.658038) 49 Ru ( 0.000000, 0.000000, -0.097084) 50 Ru ( 0.000000, 0.000000, 0.094386) 51 Ru ( 0.000000, 0.000000, -0.176988) 52 Ru ( 0.000000, 0.000000, 0.038639) 53 Ru ( 0.000000, 0.000000, -0.005987) 54 Ru ( 0.000000, 0.000000, 0.742339) 55 Ru ( 0.000000, 0.000000, -0.256311) 56 Ru ( 0.000000, 0.000000, 0.659119) 57 Ru ( 0.000000, 0.000000, -0.102272) 58 Ru ( 0.000000, 0.000000, 0.002569) 59 Ru ( 0.000000, 0.000000, -0.090349) 60 Ru ( 0.000000, 0.000000, -0.029475) 61 Ru ( 0.000000, 0.000000, -0.460553) 62 Ru ( 0.000000, 0.000000, -0.395072) 63 Ru ( 0.000000, 0.000000, 0.664110) 64 Ru ( 0.000000, 0.000000, -0.097853) 65 Ru ( 0.000000, 0.000000, 0.067168) 66 Ru ( 0.000000, 0.000000, 0.109273) 67 Ru ( 0.000000, 0.000000, -0.141259) 68 O ( 0.000000, 0.000000, -0.012364) 69 Ni ( 0.000000, 0.000000, 0.988134) 70 Ni ( 0.000000, 0.000000, 1.178899) 71 O ( 0.000000, 0.000000, 0.044289) 72 Ni ( 0.000000, 0.000000, 1.172691) 73 H ( 0.000000, 0.000000, -0.000690) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +390.954749 Potential: -544.261530 External: +0.000000 XC: -389.687566 Entropy (-ST): -0.360819 Local: +23.901065 -------------------------- Free energy: -519.454100 Extrapolated: -519.273691 Dipole-layer corrected work functions: 5.627309, 6.074808 eV Spin contamination: 2.878048 electrons Fermi level: -5.85106 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06218 0.32852 -5.81280 0.10585 0 338 -6.03988 0.32587 -5.76326 0.04910 0 339 -5.96180 0.30053 -5.70113 0.01583 0 340 -5.92736 0.27381 -5.69933 0.01529 1 337 -6.05497 0.32778 -5.79630 0.08355 1 338 -5.98008 0.30986 -5.74014 0.03271 1 339 -5.95576 0.29677 -5.69417 0.01386 1 340 -5.91615 0.26205 -5.61629 0.00302 No gap Forces in eV/Ang: 0 O 0.00118 0.00150 -0.31574 1 O 0.00008 0.00144 0.36977 2 O -0.47361 -0.00960 -0.67784 3 O 0.47261 -0.01085 -0.67712 4 O -0.00027 0.00535 0.02275 5 O -0.00134 -0.00667 0.53341 6 O 0.01110 0.02675 -0.08406 7 O -0.00990 0.02809 -0.08488 8 O 0.00334 0.00627 0.02666 9 O -0.00298 0.00830 -0.00939 10 O -0.00477 -0.00373 0.00192 11 O 0.00427 -0.00475 -0.00022 12 O 0.01561 0.11783 -0.16208 13 O -0.02145 -0.01293 0.01059 14 O -0.00048 0.00538 -0.30739 15 O -0.00050 0.01965 0.36866 16 O -0.47961 0.00653 -0.67317 17 O 0.47940 0.00691 -0.67270 18 O -0.00030 0.01214 -0.03246 19 O -0.00115 0.03074 0.22820 20 O -0.05539 0.00911 -0.08376 21 O 0.05402 0.00919 -0.08232 22 O 0.00229 -0.00596 -0.00149 23 O -0.00299 0.01360 0.03726 24 O -0.04752 -0.00447 0.01472 25 O 0.05007 -0.00975 0.01566 26 O -0.00555 -0.02388 0.02005 27 O -0.02776 0.01783 0.02461 28 O 0.01010 0.03274 0.03236 29 O -0.00179 -0.00060 -0.32711 30 O -0.00027 -0.01056 0.33184 31 O -0.45422 0.00656 -0.67596 32 O 0.45457 0.00572 -0.67599 33 O -0.00077 0.00164 -0.01173 34 O -0.00304 0.02051 0.59748 35 O 0.02241 -0.01822 -0.09676 36 O -0.02243 -0.01943 -0.09769 37 O -0.00012 -0.03578 0.00941 38 O -0.00106 -0.00606 0.02434 39 O -0.00934 -0.00663 0.01129 40 O 0.00683 -0.00001 0.00954 41 O 0.00022 -0.00196 -0.00063 42 O 0.01792 -0.02601 -0.01333 43 O -0.03205 -0.02188 -0.00772 44 O -0.00029 -0.00885 1.63982 45 O -0.00004 0.00102 1.63872 46 O 0.00047 0.00428 1.64052 47 Ru 0.00009 0.01578 1.62921 48 Ru 0.00134 -0.00125 -2.52074 49 Ru -0.00013 -0.00708 0.22155 50 Ru -0.00233 0.00112 -0.34151 51 Ru 0.00165 -0.02228 -0.00267 52 Ru -0.00171 -0.00865 -0.00649 53 Ru 0.01506 0.00671 -0.01278 54 Ru -0.01163 -0.21679 0.18048 55 Ru 0.00038 0.00759 1.67649 56 Ru -0.00076 -0.00238 -2.49540 57 Ru 0.00164 -0.04359 0.38495 58 Ru 0.00481 0.04192 -0.24916 59 Ru -0.00052 0.03373 -0.02923 60 Ru -0.00108 0.02076 0.02305 61 Ru -0.00156 -0.04617 0.05338 62 Ru -0.00007 -0.02458 1.63050 63 Ru -0.00014 -0.00216 -2.51893 64 Ru 0.00018 0.05182 0.43080 65 Ru 0.00167 -0.03501 -0.27351 66 Ru -0.00128 -0.00262 -0.00649 67 Ru -0.00148 0.01419 0.01080 68 O -0.00421 -0.00750 -0.01331 69 Ni 0.00003 -0.01504 0.00703 70 Ni 0.00171 0.00905 0.01394 71 O 0.00279 -0.01691 0.00311 72 Ni 0.00053 0.04333 0.02845 73 H -0.00853 0.00306 -0.01691 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197743 0.001257 20.148403 ( 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 0.003977 0.102609 23.350318 ( 0.0000, 0.0000, 0.0000) 9 O 3.196879 0.004581 22.721812 ( 0.0000, 0.0000, 0.0000) 10 O 1.250389 1.569715 21.397789 ( 0.0000, 0.0000, 0.0000) 11 O 5.144837 1.569603 21.398862 ( 0.0000, 0.0000, 0.0000) 12 O 0.003124 0.094074 25.955280 ( 0.0000, 0.0000, 0.0000) 13 O 4.401994 1.490538 24.776034 ( 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 3.197968 3.116150 20.163167 ( 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 0.005359 3.072625 23.373936 ( 0.0000, 0.0000, 0.0000) 23 O 3.196315 3.105118 22.605896 ( 0.0000, 0.0000, 0.0000) 24 O 1.237154 4.668353 21.410302 ( 0.0000, 0.0000, 0.0000) 25 O 5.158392 4.668268 21.411265 ( 0.0000, 0.0000, 0.0000) 26 O -0.000152 3.051592 25.738054 ( 0.0000, 0.0000, 0.0000) 27 O 4.448451 4.674293 24.744147 ( 0.0000, 0.0000, 0.0000) 28 O 1.948886 4.679582 24.783959 ( 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 3.197969 6.226305 20.165401 ( 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 6.132949 23.396484 ( 0.0000, 0.0000, 0.0000) 38 O 3.197185 6.238816 22.588978 ( 0.0000, 0.0000, 0.0000) 39 O 1.240280 7.786608 21.438780 ( 0.0000, 0.0000, 0.0000) 40 O 5.155239 7.786594 21.441044 ( 0.0000, 0.0000, 0.0000) 41 O -0.068661 6.152855 26.053222 ( 0.0000, 0.0000, 0.0000) 42 O 4.416242 7.779522 24.766658 ( 0.0000, 0.0000, 0.0000) 43 O 1.985455 7.766401 24.780486 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000116 0.022202 21.437668 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196935 1.523093 21.459294 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205936 -0.052739 25.123433 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008219 1.450988 24.743627 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000037 3.114876 21.415176 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197659 4.667216 21.419845 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.002257 4.642632 24.667283 ( 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 6.228794 21.454484 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197643 7.824464 21.465404 ( 0.0000, 0.0000, 0.0000) 68 O 3.200515 -0.033031 26.798917 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.205349 6.215275 24.560257 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.201988 3.120816 24.565943 ( 0.0000, 0.0000, 1.1000) 71 O 2.007352 1.495412 24.780035 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.004215 7.788517 24.749477 ( 0.0000, 0.0000, 1.1000) 73 H 0.724668 6.131714 26.620561 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 15:13:25 -2.93 +inf -523.844778 4 1 +5.1741 iter: 2 15:14:20 -1.61 -1.76 -577.674232 36 1 +5.8214 iter: 3 15:15:15 -2.00 -1.31 -520.027599 35 1 +4.5892 iter: 4 15:16:10 -2.63 -2.16 -519.405617 4 1 +4.7978 iter: 5 15:17:05 -2.78 -2.50 -519.281676 3 1 +5.5980 iter: 6 15:18:00 -3.84 -2.80 -519.286905 3 1 +5.1835 iter: 7 15:18:55 -3.88 -2.78 -519.250988 3 1 +5.6488 iter: 8 15:19:50 -4.31 -3.20 -519.250979 3 1 +5.6764 iter: 9 15:20:45 -4.12 -3.36 -519.269202 3 1 +5.9239 iter: 10 15:21:41 -4.06 -3.46 -519.273589 2 1 +6.0247 iter: 11 15:22:36 -4.85 -3.54 -519.274377 2 1 +6.0267 iter: 12 15:23:31 -5.12 -3.52 -519.273500 2 1 +6.0014 iter: 13 15:24:26 -5.40 -3.63 -519.273955 2 1 +5.9915 iter: 14 15:25:21 -5.53 -3.68 -519.273908 2 1 +5.9664 iter: 15 15:26:16 -5.56 -3.75 -519.274372 2 1 +5.9343 iter: 16 15:27:11 -5.56 -3.82 -519.274092 2 1 +5.8987 iter: 17 15:28:07 -5.98 -3.81 -519.274026 2 1 +5.8960 iter: 18 15:29:02 -6.22 -3.93 -519.273975 2 1 +5.8808 iter: 19 15:29:57 -6.17 -3.93 -519.274147 2 1 +5.8537 iter: 20 15:30:52 -6.46 -4.01 -519.274183 2 1 +5.8441 Converged after 20 iterations. Dipole moment: (-57.481720, -57.027305, -0.144603) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.857189) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011451) 1 O ( 0.000000, 0.000000, 0.028054) 2 O ( 0.000000, 0.000000, -0.019431) 3 O ( 0.000000, 0.000000, -0.019445) 4 O ( 0.000000, 0.000000, -0.020788) 5 O ( 0.000000, 0.000000, 0.006256) 6 O ( 0.000000, 0.000000, -0.000723) 7 O ( 0.000000, 0.000000, -0.000908) 8 O ( 0.000000, 0.000000, 0.042948) 9 O ( 0.000000, 0.000000, -0.010790) 10 O ( 0.000000, 0.000000, -0.000895) 11 O ( 0.000000, 0.000000, -0.000774) 12 O ( 0.000000, 0.000000, 0.273657) 13 O ( 0.000000, 0.000000, 0.044823) 14 O ( 0.000000, 0.000000, -0.004784) 15 O ( 0.000000, 0.000000, 0.027046) 16 O ( 0.000000, 0.000000, -0.021549) 17 O ( 0.000000, 0.000000, -0.021655) 18 O ( 0.000000, 0.000000, -0.006012) 19 O ( 0.000000, 0.000000, 0.010775) 20 O ( 0.000000, 0.000000, -0.001019) 21 O ( 0.000000, 0.000000, -0.001321) 22 O ( 0.000000, 0.000000, -0.032226) 23 O ( 0.000000, 0.000000, 0.075026) 24 O ( 0.000000, 0.000000, -0.001362) 25 O ( 0.000000, 0.000000, -0.000652) 26 O ( 0.000000, 0.000000, 0.023908) 27 O ( 0.000000, 0.000000, 0.055421) 28 O ( 0.000000, 0.000000, 0.043855) 29 O ( 0.000000, 0.000000, -0.018921) 30 O ( 0.000000, 0.000000, 0.026013) 31 O ( 0.000000, 0.000000, -0.024968) 32 O ( 0.000000, 0.000000, -0.025003) 33 O ( 0.000000, 0.000000, -0.005685) 34 O ( 0.000000, 0.000000, 0.001784) 35 O ( 0.000000, 0.000000, -0.000643) 36 O ( 0.000000, 0.000000, -0.000801) 37 O ( 0.000000, 0.000000, 0.023187) 38 O ( 0.000000, 0.000000, 0.057840) 39 O ( 0.000000, 0.000000, 0.001645) 40 O ( 0.000000, 0.000000, 0.002377) 41 O ( 0.000000, 0.000000, 0.059287) 42 O ( 0.000000, 0.000000, 0.035207) 43 O ( 0.000000, 0.000000, 0.037576) 44 O ( 0.000000, 0.000000, 0.161241) 45 O ( 0.000000, 0.000000, 0.162080) 46 O ( 0.000000, 0.000000, 0.161640) 47 Ru ( 0.000000, 0.000000, -0.333508) 48 Ru ( 0.000000, 0.000000, 0.651144) 49 Ru ( 0.000000, 0.000000, -0.094813) 50 Ru ( 0.000000, 0.000000, 0.088624) 51 Ru ( 0.000000, 0.000000, -0.168399) 52 Ru ( 0.000000, 0.000000, 0.036437) 53 Ru ( 0.000000, 0.000000, -0.006799) 54 Ru ( 0.000000, 0.000000, 0.724705) 55 Ru ( 0.000000, 0.000000, -0.232938) 56 Ru ( 0.000000, 0.000000, 0.652318) 57 Ru ( 0.000000, 0.000000, -0.098232) 58 Ru ( 0.000000, 0.000000, -0.000532) 59 Ru ( 0.000000, 0.000000, -0.083645) 60 Ru ( 0.000000, 0.000000, -0.030116) 61 Ru ( 0.000000, 0.000000, -0.443671) 62 Ru ( 0.000000, 0.000000, -0.369402) 63 Ru ( 0.000000, 0.000000, 0.655629) 64 Ru ( 0.000000, 0.000000, -0.093624) 65 Ru ( 0.000000, 0.000000, 0.061714) 66 Ru ( 0.000000, 0.000000, 0.110496) 67 Ru ( 0.000000, 0.000000, -0.140666) 68 O ( 0.000000, 0.000000, -0.012522) 69 Ni ( 0.000000, 0.000000, 0.993892) 70 Ni ( 0.000000, 0.000000, 1.183091) 71 O ( 0.000000, 0.000000, 0.044342) 72 Ni ( 0.000000, 0.000000, 1.170069) 73 H ( 0.000000, 0.000000, -0.000675) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +391.261320 Potential: -544.595691 External: +0.000000 XC: -389.660019 Entropy (-ST): -0.360981 Local: +23.900697 -------------------------- Free energy: -519.454673 Extrapolated: -519.274183 Dipole-layer corrected work functions: 5.630582, 6.069296 eV Spin contamination: 2.732497 electrons Fermi level: -5.84994 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06416 0.32880 -5.81129 0.10527 0 338 -6.04098 0.32619 -5.76213 0.04909 0 339 -5.96169 0.30112 -5.69814 0.01527 0 340 -5.92803 0.27554 -5.69740 0.01506 1 337 -6.05507 0.32791 -5.79301 0.08086 1 338 -5.98050 0.31053 -5.73729 0.03170 1 339 -5.95585 0.29756 -5.69182 0.01354 1 340 -5.91784 0.26514 -5.61397 0.00295 No gap Forces in eV/Ang: 0 O 0.00117 0.00214 -0.33801 1 O -0.00002 0.00178 0.37297 2 O -0.48118 -0.00947 -0.67516 3 O 0.48019 -0.01066 -0.67447 4 O 0.00001 0.00074 0.00645 5 O -0.00157 -0.00875 0.53586 6 O 0.01110 0.02638 -0.08561 7 O -0.00977 0.02750 -0.08651 8 O -0.00246 0.02212 0.02338 9 O -0.00139 -0.00294 -0.00062 10 O -0.00576 -0.00023 0.00280 11 O 0.00320 0.00050 0.00179 12 O 0.00689 0.12257 -0.15774 13 O -0.00703 -0.00767 0.00296 14 O -0.00062 0.00551 -0.32316 15 O -0.00041 0.01914 0.37198 16 O -0.48660 0.00652 -0.67025 17 O 0.48638 0.00689 -0.66976 18 O 0.00019 -0.01073 -0.02564 19 O -0.00215 0.02697 0.22253 20 O -0.05721 0.01040 -0.08196 21 O 0.05610 0.01035 -0.08102 22 O 0.00362 0.03313 -0.00309 23 O -0.00242 0.00209 0.01743 24 O -0.04520 -0.01063 0.00898 25 O 0.04527 -0.01134 0.01023 26 O -0.00517 0.02403 -0.00738 27 O -0.01892 0.00006 0.02332 28 O 0.00301 0.01970 0.02792 29 O -0.00163 -0.00102 -0.34514 30 O -0.00026 -0.01058 0.33505 31 O -0.46214 0.00641 -0.67226 32 O 0.46251 0.00561 -0.67230 33 O -0.00037 0.00402 -0.01291 34 O -0.00361 0.02441 0.58439 35 O 0.02169 -0.01916 -0.09779 36 O -0.02160 -0.01994 -0.09914 37 O -0.00282 0.00165 -0.02706 38 O -0.00176 -0.00618 0.01685 39 O -0.01864 -0.00239 0.00765 40 O 0.01723 -0.00170 0.00747 41 O 0.02490 -0.00227 0.02596 42 O 0.00290 -0.00122 -0.00997 43 O -0.03332 0.00694 -0.00957 44 O -0.00022 -0.00834 1.61913 45 O -0.00005 0.00127 1.61960 46 O 0.00046 0.00341 1.62040 47 Ru 0.00015 0.01372 1.62076 48 Ru 0.00129 0.00079 -2.51896 49 Ru -0.00007 -0.00703 0.22030 50 Ru -0.00247 0.00163 -0.34492 51 Ru -0.00109 -0.01031 -0.00919 52 Ru -0.00164 -0.00957 0.00433 53 Ru 0.00313 0.01314 -0.03036 54 Ru 0.00002 -0.13974 0.11200 55 Ru 0.00032 0.00733 1.66376 56 Ru -0.00069 -0.00285 -2.49482 57 Ru 0.00185 -0.04199 0.37881 58 Ru 0.00448 0.04316 -0.25770 59 Ru 0.00081 0.02623 0.00683 60 Ru -0.00288 0.01442 0.01542 61 Ru 0.00022 -0.00946 0.00086 62 Ru -0.00011 -0.02230 1.62328 63 Ru -0.00016 -0.00360 -2.51682 64 Ru 0.00053 0.05083 0.43069 65 Ru 0.00141 -0.03687 -0.27787 66 Ru 0.00097 -0.00623 0.00861 67 Ru -0.00184 0.00926 -0.00270 68 O -0.00215 -0.00513 0.00951 69 Ni 0.00078 -0.01610 0.02143 70 Ni -0.00207 -0.00229 0.01593 71 O 0.00202 -0.00607 -0.00281 72 Ni 0.00186 0.03174 0.02631 73 H -0.01600 0.00413 -0.02512 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197762 0.001167 20.148127 ( 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 0.003758 0.102410 23.351340 ( 0.0000, 0.0000, 0.0000) 9 O 3.196885 0.004613 22.721961 ( 0.0000, 0.0000, 0.0000) 10 O 1.250156 1.569667 21.397811 ( 0.0000, 0.0000, 0.0000) 11 O 5.144959 1.569531 21.398898 ( 0.0000, 0.0000, 0.0000) 12 O 0.003218 0.096501 25.951462 ( 0.0000, 0.0000, 0.0000) 13 O 4.401687 1.490670 24.776483 ( 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 3.198000 3.115993 20.162954 ( 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 0.005432 3.072533 23.374303 ( 0.0000, 0.0000, 0.0000) 23 O 3.196229 3.105075 22.605926 ( 0.0000, 0.0000, 0.0000) 24 O 1.235807 4.668167 21.410494 ( 0.0000, 0.0000, 0.0000) 25 O 5.159682 4.668087 21.411572 ( 0.0000, 0.0000, 0.0000) 26 O -0.000522 3.051354 25.738128 ( 0.0000, 0.0000, 0.0000) 27 O 4.448007 4.674099 24.745319 ( 0.0000, 0.0000, 0.0000) 28 O 1.948837 4.679845 24.785445 ( 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 3.197958 6.226900 20.165229 ( 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 0.002026 6.132925 23.396540 ( 0.0000, 0.0000, 0.0000) 38 O 3.197137 6.239216 22.589316 ( 0.0000, 0.0000, 0.0000) 39 O 1.239977 7.786566 21.439037 ( 0.0000, 0.0000, 0.0000) 40 O 5.155500 7.786580 21.441368 ( 0.0000, 0.0000, 0.0000) 41 O -0.067679 6.152717 26.054587 ( 0.0000, 0.0000, 0.0000) 42 O 4.416439 7.778971 24.766240 ( 0.0000, 0.0000, 0.0000) 43 O 1.984702 7.766569 24.780082 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000132 0.022007 21.438455 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196922 1.523672 21.459391 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206731 -0.053993 25.122290 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007373 1.448587 24.746414 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000042 3.114307 21.415025 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197727 4.667775 21.419769 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.002655 4.641169 24.670014 ( 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 -0.000011 6.229326 21.454447 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197644 7.824667 21.465774 ( 0.0000, 0.0000, 0.0000) 68 O 3.200729 -0.033257 26.798964 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.205266 6.215139 24.561082 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.201822 3.120474 24.566958 ( 0.0000, 0.0000, 1.1000) 71 O 2.007072 1.495126 24.780053 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.003931 7.788941 24.751622 ( 0.0000, 0.0000, 1.1000) 73 H 0.724842 6.131919 26.620131 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 15:33:16 -3.23 +inf -520.012962 3 1 +6.5231 iter: 2 15:34:11 -2.50 -2.18 -526.460848 3 1 +3.7008 iter: 3 15:35:07 -2.73 -1.69 -519.276975 3 1 +5.8835 iter: 4 15:36:02 -3.58 -3.09 -519.276481 3 1 +5.8451 iter: 5 15:36:57 -3.85 -3.30 -519.276700 2 1 +5.8601 iter: 6 15:37:52 -4.64 -3.47 -519.276159 2 1 +5.8186 iter: 7 15:38:47 -4.58 -3.43 -519.276254 2 1 +5.8619 iter: 8 15:39:42 -5.43 -3.46 -519.274169 2 1 +5.8379 iter: 9 15:40:37 -5.46 -3.77 -519.274227 2 1 +5.8289 iter: 10 15:41:32 -5.59 -3.82 -519.274271 2 1 +5.8159 iter: 11 15:42:27 -5.98 -3.97 -519.274457 2 1 +5.8034 iter: 12 15:43:22 -6.25 -4.13 -519.274511 2 1 +5.7929 Converged after 12 iterations. Dipole moment: (-57.437032, -57.002312, -0.141897) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.802995) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011544) 1 O ( 0.000000, 0.000000, 0.027799) 2 O ( 0.000000, 0.000000, -0.020121) 3 O ( 0.000000, 0.000000, -0.020140) 4 O ( 0.000000, 0.000000, -0.020593) 5 O ( 0.000000, 0.000000, 0.006110) 6 O ( 0.000000, 0.000000, -0.000822) 7 O ( 0.000000, 0.000000, -0.000999) 8 O ( 0.000000, 0.000000, 0.044243) 9 O ( 0.000000, 0.000000, -0.010361) 10 O ( 0.000000, 0.000000, -0.000889) 11 O ( 0.000000, 0.000000, -0.000787) 12 O ( 0.000000, 0.000000, 0.270300) 13 O ( 0.000000, 0.000000, 0.044955) 14 O ( 0.000000, 0.000000, -0.004699) 15 O ( 0.000000, 0.000000, 0.026800) 16 O ( 0.000000, 0.000000, -0.022210) 17 O ( 0.000000, 0.000000, -0.022319) 18 O ( 0.000000, 0.000000, -0.005853) 19 O ( 0.000000, 0.000000, 0.010816) 20 O ( 0.000000, 0.000000, -0.001087) 21 O ( 0.000000, 0.000000, -0.001374) 22 O ( 0.000000, 0.000000, -0.032313) 23 O ( 0.000000, 0.000000, 0.075305) 24 O ( 0.000000, 0.000000, -0.001429) 25 O ( 0.000000, 0.000000, -0.000742) 26 O ( 0.000000, 0.000000, 0.022774) 27 O ( 0.000000, 0.000000, 0.051069) 28 O ( 0.000000, 0.000000, 0.040505) 29 O ( 0.000000, 0.000000, -0.018898) 30 O ( 0.000000, 0.000000, 0.025795) 31 O ( 0.000000, 0.000000, -0.025827) 32 O ( 0.000000, 0.000000, -0.025865) 33 O ( 0.000000, 0.000000, -0.005587) 34 O ( 0.000000, 0.000000, 0.001911) 35 O ( 0.000000, 0.000000, -0.000706) 36 O ( 0.000000, 0.000000, -0.000851) 37 O ( 0.000000, 0.000000, 0.024246) 38 O ( 0.000000, 0.000000, 0.058543) 39 O ( 0.000000, 0.000000, 0.001633) 40 O ( 0.000000, 0.000000, 0.002356) 41 O ( 0.000000, 0.000000, 0.058594) 42 O ( 0.000000, 0.000000, 0.035246) 43 O ( 0.000000, 0.000000, 0.037645) 44 O ( 0.000000, 0.000000, 0.161787) 45 O ( 0.000000, 0.000000, 0.162624) 46 O ( 0.000000, 0.000000, 0.162244) 47 Ru ( 0.000000, 0.000000, -0.345511) 48 Ru ( 0.000000, 0.000000, 0.652881) 49 Ru ( 0.000000, 0.000000, -0.095924) 50 Ru ( 0.000000, 0.000000, 0.088200) 51 Ru ( 0.000000, 0.000000, -0.165517) 52 Ru ( 0.000000, 0.000000, 0.037518) 53 Ru ( 0.000000, 0.000000, -0.006491) 54 Ru ( 0.000000, 0.000000, 0.723606) 55 Ru ( 0.000000, 0.000000, -0.237792) 56 Ru ( 0.000000, 0.000000, 0.653250) 57 Ru ( 0.000000, 0.000000, -0.099374) 58 Ru ( 0.000000, 0.000000, 0.000596) 59 Ru ( 0.000000, 0.000000, -0.083566) 60 Ru ( 0.000000, 0.000000, -0.029273) 61 Ru ( 0.000000, 0.000000, -0.459907) 62 Ru ( 0.000000, 0.000000, -0.380795) 63 Ru ( 0.000000, 0.000000, 0.658026) 64 Ru ( 0.000000, 0.000000, -0.095352) 65 Ru ( 0.000000, 0.000000, 0.064553) 66 Ru ( 0.000000, 0.000000, 0.109477) 67 Ru ( 0.000000, 0.000000, -0.135938) 68 O ( 0.000000, 0.000000, -0.013399) 69 Ni ( 0.000000, 0.000000, 0.986012) 70 Ni ( 0.000000, 0.000000, 1.182902) 71 O ( 0.000000, 0.000000, 0.044592) 72 Ni ( 0.000000, 0.000000, 1.175714) 73 H ( 0.000000, 0.000000, -0.000693) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +391.125662 Potential: -544.400382 External: +0.000000 XC: -389.727388 Entropy (-ST): -0.361394 Local: +23.908294 -------------------------- Free energy: -519.455208 Extrapolated: -519.274511 Dipole-layer corrected work functions: 5.629681, 6.060182 eV Spin contamination: 2.780787 electrons Fermi level: -5.84493 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.05617 0.32853 -5.80829 0.10819 0 338 -6.03623 0.32622 -5.75852 0.05027 0 339 -5.95598 0.30071 -5.69328 0.01532 0 340 -5.92303 0.27554 -5.69276 0.01517 1 337 -6.05015 0.32792 -5.79060 0.08409 1 338 -5.97453 0.31011 -5.73332 0.03230 1 339 -5.95065 0.29743 -5.68689 0.01356 1 340 -5.91226 0.26452 -5.61033 0.00303 No gap Forces in eV/Ang: 0 O 0.00104 0.00147 -0.31583 1 O 0.00003 0.00183 0.36329 2 O -0.47787 -0.00955 -0.68295 3 O 0.47689 -0.01075 -0.68223 4 O 0.00007 -0.00729 -0.00749 5 O -0.00196 -0.01383 0.53615 6 O 0.01168 0.02621 -0.08653 7 O -0.01033 0.02740 -0.08730 8 O -0.00464 0.03362 0.03448 9 O -0.00098 -0.01119 0.02765 10 O -0.00727 0.00228 0.00533 11 O 0.00272 0.00332 0.00390 12 O -0.00073 0.11338 -0.13019 13 O -0.00609 -0.00595 0.01614 14 O -0.00053 0.00588 -0.30444 15 O -0.00044 0.01946 0.36445 16 O -0.48233 0.00605 -0.67822 17 O 0.48209 0.00642 -0.67770 18 O 0.00050 -0.01763 -0.02240 19 O -0.00235 0.02449 0.22471 20 O -0.05694 0.01015 -0.08253 21 O 0.05570 0.01006 -0.08145 22 O 0.00274 0.07711 -0.01276 23 O -0.00439 -0.01144 -0.00493 24 O -0.04593 -0.01184 0.00562 25 O 0.04330 -0.01059 0.00654 26 O -0.01057 0.04956 0.00231 27 O -0.02465 0.00928 0.03398 28 O 0.00674 0.03512 0.03775 29 O -0.00177 -0.00197 -0.32424 30 O -0.00022 -0.01076 0.32733 31 O -0.45602 0.00686 -0.68076 32 O 0.45638 0.00603 -0.68080 33 O -0.00037 0.00362 -0.00620 34 O -0.00392 0.02861 0.58288 35 O 0.02246 -0.01808 -0.09967 36 O -0.02237 -0.01904 -0.10078 37 O -0.00481 0.00106 -0.04580 38 O -0.00200 -0.00031 0.00365 39 O -0.02302 -0.00141 0.01345 40 O 0.02061 -0.00270 0.01257 41 O 0.00902 -0.00151 0.04423 42 O -0.03178 -0.00831 0.01004 43 O 0.00277 -0.00147 0.00478 44 O -0.00027 -0.00840 1.64344 45 O -0.00008 0.00109 1.64254 46 O 0.00043 0.00357 1.64490 47 Ru 0.00010 0.01678 1.63309 48 Ru 0.00132 0.00027 -2.52749 49 Ru -0.00006 -0.00885 0.22744 50 Ru -0.00239 0.00007 -0.34450 51 Ru 0.00111 0.00546 -0.01623 52 Ru -0.00365 -0.02354 -0.01072 53 Ru -0.03743 0.04642 0.00347 54 Ru 0.02741 -0.02721 -0.00653 55 Ru 0.00034 0.00699 1.67997 56 Ru -0.00069 -0.00267 -2.50286 57 Ru 0.00174 -0.04429 0.38122 58 Ru 0.00478 0.04121 -0.25574 59 Ru 0.00513 0.05792 0.02008 60 Ru -0.00666 -0.00503 0.01973 61 Ru 0.01268 0.02125 -0.07965 62 Ru -0.00008 -0.02475 1.63292 63 Ru -0.00014 -0.00298 -2.52489 64 Ru 0.00026 0.05342 0.43223 65 Ru 0.00162 -0.03334 -0.27796 66 Ru 0.00634 -0.03809 0.02615 67 Ru -0.00426 0.01167 -0.01487 68 O -0.00237 -0.00643 -0.00830 69 Ni -0.00533 -0.02753 -0.00731 70 Ni -0.00494 0.00329 -0.00706 71 O 0.01166 0.00105 0.00578 72 Ni 0.00981 0.01186 -0.00533 73 H 0.05315 0.00188 0.02057 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197771 0.001025 20.147553 ( 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 0.003592 0.102613 23.352347 ( 0.0000, 0.0000, 0.0000) 9 O 3.196881 0.004503 22.722485 ( 0.0000, 0.0000, 0.0000) 10 O 1.249895 1.569703 21.397823 ( 0.0000, 0.0000, 0.0000) 11 O 5.145168 1.569547 21.398889 ( 0.0000, 0.0000, 0.0000) 12 O 0.003177 0.098743 25.948089 ( 0.0000, 0.0000, 0.0000) 13 O 4.401324 1.490559 24.776779 ( 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 3.198014 3.115853 20.162846 ( 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 0.005496 3.073524 23.374015 ( 0.0000, 0.0000, 0.0000) 23 O 3.196150 3.104603 22.605630 ( 0.0000, 0.0000, 0.0000) 24 O 1.234748 4.668065 21.410844 ( 0.0000, 0.0000, 0.0000) 25 O 5.160662 4.667981 21.411957 ( 0.0000, 0.0000, 0.0000) 26 O -0.000801 3.051402 25.738147 ( 0.0000, 0.0000, 0.0000) 27 O 4.448110 4.674129 24.746229 ( 0.0000, 0.0000, 0.0000) 28 O 1.948429 4.679898 24.786404 ( 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 3.197949 6.227069 20.165084 ( 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 0.001888 6.133061 23.396001 ( 0.0000, 0.0000, 0.0000) 38 O 3.197105 6.239675 22.589513 ( 0.0000, 0.0000, 0.0000) 39 O 1.239692 7.786554 21.439284 ( 0.0000, 0.0000, 0.0000) 40 O 5.155808 7.786567 21.441631 ( 0.0000, 0.0000, 0.0000) 41 O -0.066766 6.152716 26.055906 ( 0.0000, 0.0000, 0.0000) 42 O 4.416199 7.779179 24.766213 ( 0.0000, 0.0000, 0.0000) 43 O 1.984821 7.766841 24.779880 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000084 0.021930 21.438842 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196882 1.524086 21.459193 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206811 -0.054517 25.121977 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007170 1.447212 24.747755 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000031 3.114587 21.414969 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197721 4.667943 21.419929 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.002707 4.639902 24.671191 ( 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 -0.000071 6.229271 21.454686 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197603 7.824793 21.465922 ( 0.0000, 0.0000, 0.0000) 68 O 3.200850 -0.033278 26.798871 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.205188 6.214871 24.561182 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.201705 3.120294 24.567324 ( 0.0000, 0.0000, 1.1000) 71 O 2.007094 1.494904 24.780081 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.003958 7.789373 24.752664 ( 0.0000, 0.0000, 1.1000) 73 H 0.725801 6.131986 26.620476 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 15:45:47 -3.82 +inf -519.321495 3 1 +5.8853 iter: 2 15:46:42 -3.75 -2.82 -519.568062 3 1 +4.9097 iter: 3 15:47:37 -3.91 -2.38 -519.274189 2 1 +5.7435 iter: 4 15:48:32 -4.73 -3.58 -519.272912 3 1 +5.7343 iter: 5 15:49:27 -5.09 -3.64 -519.273059 2 1 +5.7490 iter: 6 15:50:22 -5.33 -3.84 -519.273541 2 1 +5.7674 iter: 7 15:51:17 -5.51 -4.08 -519.274037 2 1 +5.7868 iter: 8 15:52:12 -6.41 -4.05 -519.273666 2 1 +5.7757 Converged after 8 iterations. Dipole moment: (-57.454111, -57.034364, -0.141731) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.780868) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011888) 1 O ( 0.000000, 0.000000, 0.027699) 2 O ( 0.000000, 0.000000, -0.020884) 3 O ( 0.000000, 0.000000, -0.020902) 4 O ( 0.000000, 0.000000, -0.020808) 5 O ( 0.000000, 0.000000, 0.006370) 6 O ( 0.000000, 0.000000, -0.000867) 7 O ( 0.000000, 0.000000, -0.001043) 8 O ( 0.000000, 0.000000, 0.044751) 9 O ( 0.000000, 0.000000, -0.010551) 10 O ( 0.000000, 0.000000, -0.000876) 11 O ( 0.000000, 0.000000, -0.000772) 12 O ( 0.000000, 0.000000, 0.269519) 13 O ( 0.000000, 0.000000, 0.045134) 14 O ( 0.000000, 0.000000, -0.004938) 15 O ( 0.000000, 0.000000, 0.026676) 16 O ( 0.000000, 0.000000, -0.022980) 17 O ( 0.000000, 0.000000, -0.023089) 18 O ( 0.000000, 0.000000, -0.005898) 19 O ( 0.000000, 0.000000, 0.011047) 20 O ( 0.000000, 0.000000, -0.001128) 21 O ( 0.000000, 0.000000, -0.001413) 22 O ( 0.000000, 0.000000, -0.032510) 23 O ( 0.000000, 0.000000, 0.075323) 24 O ( 0.000000, 0.000000, -0.001396) 25 O ( 0.000000, 0.000000, -0.000712) 26 O ( 0.000000, 0.000000, 0.022485) 27 O ( 0.000000, 0.000000, 0.050791) 28 O ( 0.000000, 0.000000, 0.040309) 29 O ( 0.000000, 0.000000, -0.019346) 30 O ( 0.000000, 0.000000, 0.025692) 31 O ( 0.000000, 0.000000, -0.026648) 32 O ( 0.000000, 0.000000, -0.026689) 33 O ( 0.000000, 0.000000, -0.005614) 34 O ( 0.000000, 0.000000, 0.002161) 35 O ( 0.000000, 0.000000, -0.000736) 36 O ( 0.000000, 0.000000, -0.000880) 37 O ( 0.000000, 0.000000, 0.025258) 38 O ( 0.000000, 0.000000, 0.058180) 39 O ( 0.000000, 0.000000, 0.001602) 40 O ( 0.000000, 0.000000, 0.002333) 41 O ( 0.000000, 0.000000, 0.058437) 42 O ( 0.000000, 0.000000, 0.035761) 43 O ( 0.000000, 0.000000, 0.038184) 44 O ( 0.000000, 0.000000, 0.162252) 45 O ( 0.000000, 0.000000, 0.163086) 46 O ( 0.000000, 0.000000, 0.162811) 47 Ru ( 0.000000, 0.000000, -0.355834) 48 Ru ( 0.000000, 0.000000, 0.655471) 49 Ru ( 0.000000, 0.000000, -0.096580) 50 Ru ( 0.000000, 0.000000, 0.089777) 51 Ru ( 0.000000, 0.000000, -0.166809) 52 Ru ( 0.000000, 0.000000, 0.037061) 53 Ru ( 0.000000, 0.000000, -0.005810) 54 Ru ( 0.000000, 0.000000, 0.722979) 55 Ru ( 0.000000, 0.000000, -0.247075) 56 Ru ( 0.000000, 0.000000, 0.657345) 57 Ru ( 0.000000, 0.000000, -0.100361) 58 Ru ( 0.000000, 0.000000, 0.000983) 59 Ru ( 0.000000, 0.000000, -0.081312) 60 Ru ( 0.000000, 0.000000, -0.029976) 61 Ru ( 0.000000, 0.000000, -0.464695) 62 Ru ( 0.000000, 0.000000, -0.391262) 63 Ru ( 0.000000, 0.000000, 0.662076) 64 Ru ( 0.000000, 0.000000, -0.096527) 65 Ru ( 0.000000, 0.000000, 0.066555) 66 Ru ( 0.000000, 0.000000, 0.110415) 67 Ru ( 0.000000, 0.000000, -0.138204) 68 O ( 0.000000, 0.000000, -0.013439) 69 Ni ( 0.000000, 0.000000, 0.991573) 70 Ni ( 0.000000, 0.000000, 1.184471) 71 O ( 0.000000, 0.000000, 0.044797) 72 Ni ( 0.000000, 0.000000, 1.175646) 73 H ( 0.000000, 0.000000, -0.000691) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +391.418647 Potential: -544.606206 External: +0.000000 XC: -389.799308 Entropy (-ST): -0.361412 Local: +23.893906 -------------------------- Free energy: -519.454372 Extrapolated: -519.273666 Dipole-layer corrected work functions: 5.628494, 6.058495 eV Spin contamination: 2.830164 electrons Fermi level: -5.84349 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.05420 0.32848 -5.80608 0.10706 0 338 -6.03401 0.32611 -5.75735 0.05050 0 339 -5.95287 0.29971 -5.69195 0.01535 0 340 -5.92077 0.27476 -5.69162 0.01525 1 337 -6.04798 0.32784 -5.78881 0.08364 1 338 -5.97253 0.30987 -5.73253 0.03267 1 339 -5.94845 0.29694 -5.68527 0.01351 1 340 -5.91028 0.26392 -5.60956 0.00307 No gap Forces in eV/Ang: 0 O 0.00124 0.00097 -0.32039 1 O -0.00004 0.00192 0.36384 2 O -0.47497 -0.01023 -0.67772 3 O 0.47398 -0.01143 -0.67707 4 O -0.00004 -0.00092 -0.01013 5 O -0.00158 -0.01553 0.55202 6 O 0.01269 0.02689 -0.08752 7 O -0.01119 0.02807 -0.08841 8 O -0.00428 0.02302 0.02739 9 O 0.00094 -0.01109 0.02610 10 O 0.01037 -0.01075 0.00534 11 O -0.01149 -0.00968 0.00441 12 O -0.01170 -0.00915 0.05077 13 O -0.01153 -0.01618 0.01337 14 O -0.00059 0.00385 -0.30917 15 O -0.00053 0.01940 0.36812 16 O -0.48039 0.00675 -0.67297 17 O 0.48014 0.00711 -0.67248 18 O 0.00005 -0.00981 -0.00749 19 O -0.00258 0.02467 0.22207 20 O -0.05743 0.01027 -0.08192 21 O 0.05627 0.01014 -0.08125 22 O -0.00274 0.09164 -0.01396 23 O -0.00229 -0.00448 0.00539 24 O -0.01451 -0.00958 0.00122 25 O 0.01333 -0.00904 -0.00023 26 O -0.01088 0.03181 0.02553 27 O -0.00777 0.00403 0.04514 28 O -0.01476 0.01153 0.03643 29 O -0.00198 0.00028 -0.32727 30 O -0.00027 -0.01065 0.33057 31 O -0.45431 0.00681 -0.67522 32 O 0.45467 0.00595 -0.67528 33 O 0.00016 -0.00359 0.00077 34 O -0.00411 0.02899 0.57519 35 O 0.02374 -0.01864 -0.10050 36 O -0.02357 -0.01948 -0.10188 37 O -0.00509 -0.00567 -0.03662 38 O -0.00123 0.00461 0.02401 39 O -0.00255 0.00627 0.01295 40 O 0.00187 0.00498 0.01081 41 O -0.09296 0.01411 -0.01177 42 O -0.01740 0.01117 0.01850 43 O 0.00898 0.00651 0.00961 44 O -0.00019 -0.00918 1.63730 45 O -0.00006 0.00199 1.63592 46 O 0.00046 0.00336 1.63761 47 Ru 0.00013 0.01699 1.63077 48 Ru 0.00132 0.00046 -2.52385 49 Ru 0.00017 -0.00964 0.22387 50 Ru -0.00274 0.00366 -0.34227 51 Ru -0.00292 0.01502 -0.01826 52 Ru -0.00175 -0.03730 0.00141 53 Ru -0.03182 0.04764 0.02293 54 Ru 0.01935 0.09369 -0.11028 55 Ru 0.00035 0.00708 1.67882 56 Ru -0.00066 -0.00066 -2.50014 57 Ru 0.00202 -0.04335 0.37843 58 Ru 0.00450 0.04203 -0.25826 59 Ru 0.00220 0.03762 0.03185 60 Ru -0.00529 -0.00496 0.01452 61 Ru 0.00186 0.06596 -0.09699 62 Ru -0.00007 -0.02496 1.63142 63 Ru -0.00013 -0.00516 -2.52233 64 Ru 0.00059 0.05239 0.43062 65 Ru 0.00132 -0.03578 -0.27534 66 Ru 0.00494 -0.03116 0.02900 67 Ru -0.00167 0.01728 -0.00473 68 O 0.00371 -0.01066 -0.04396 69 Ni -0.00547 -0.01823 0.00430 70 Ni -0.00898 0.00675 -0.00441 71 O 0.00593 -0.01571 0.00917 72 Ni 0.00204 -0.02604 -0.02856 73 H 0.07737 0.00055 0.04075 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197764 0.000988 20.147240 ( 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 0.003580 0.102913 23.352544 ( 0.0000, 0.0000, 0.0000) 9 O 3.196883 0.004318 22.722943 ( 0.0000, 0.0000, 0.0000) 10 O 1.249938 1.569666 21.397875 ( 0.0000, 0.0000, 0.0000) 11 O 5.145135 1.569518 21.398913 ( 0.0000, 0.0000, 0.0000) 12 O 0.003044 0.098755 25.948369 ( 0.0000, 0.0000, 0.0000) 13 O 4.401193 1.490407 24.776756 ( 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 3.198002 3.115767 20.162931 ( 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 0.005469 3.074705 23.373640 ( 0.0000, 0.0000, 0.0000) 23 O 3.196133 3.104299 22.605504 ( 0.0000, 0.0000, 0.0000) 24 O 1.234674 4.668042 21.411010 ( 0.0000, 0.0000, 0.0000) 25 O 5.160707 4.667961 21.412074 ( 0.0000, 0.0000, 0.0000) 26 O -0.000861 3.051753 25.738158 ( 0.0000, 0.0000, 0.0000) 27 O 4.448320 4.674209 24.746541 ( 0.0000, 0.0000, 0.0000) 28 O 1.948074 4.679836 24.786508 ( 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 3.197950 6.226913 20.165116 ( 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 0.001854 6.133137 23.395368 ( 0.0000, 0.0000, 0.0000) 38 O 3.197101 6.239859 22.589721 ( 0.0000, 0.0000, 0.0000) 39 O 1.239699 7.786603 21.439417 ( 0.0000, 0.0000, 0.0000) 40 O 5.155829 7.786585 21.441722 ( 0.0000, 0.0000, 0.0000) 41 O -0.067503 6.152923 26.055734 ( 0.0000, 0.0000, 0.0000) 42 O 4.415873 7.779705 24.766467 ( 0.0000, 0.0000, 0.0000) 43 O 1.985302 7.767023 24.779980 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000080 0.022016 21.438597 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196866 1.523953 21.459178 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206395 -0.054101 25.122460 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007492 1.447880 24.746869 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000014 3.115144 21.415239 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197665 4.667778 21.420198 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.002596 4.640200 24.670274 ( 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 -0.000025 6.228894 21.455039 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197580 7.824813 21.465922 ( 0.0000, 0.0000, 0.0000) 68 O 3.200862 -0.033251 26.798466 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.205163 6.214773 24.561021 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.201659 3.120382 24.567137 ( 0.0000, 0.0000, 1.1000) 71 O 2.007194 1.494849 24.780103 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.004101 7.789298 24.752124 ( 0.0000, 0.0000, 1.1000) 73 H 0.726599 6.131933 26.621013 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 15:54:36 -3.25 +inf -521.142185 3 1 +6.4469 iter: 2 15:55:32 -2.07 -1.97 -540.052535 4 1 +4.7506 iter: 3 15:56:27 -2.36 -1.48 -519.335679 4 1 +5.7359 iter: 4 15:57:22 -3.14 -2.66 -519.292169 3 1 +5.6937 iter: 5 15:58:17 -3.38 -2.94 -519.277957 3 1 +5.7923 iter: 6 15:59:12 -4.09 -3.33 -519.279645 3 1 +5.7777 iter: 7 16:00:07 -4.11 -3.25 -519.280062 3 1 +5.8967 iter: 8 16:01:02 -5.03 -3.27 -519.273805 2 1 +5.8573 iter: 9 16:01:57 -5.13 -3.67 -519.273828 2 1 +5.8735 iter: 10 16:02:53 -5.21 -3.74 -519.274158 2 1 +5.8802 iter: 11 16:03:48 -5.36 -3.82 -519.274330 2 1 +5.8730 iter: 12 16:04:43 -5.97 -4.01 -519.274285 2 1 +5.8636 iter: 13 16:05:38 -6.14 -4.06 -519.274371 2 1 +5.8510 Converged after 13 iterations. Dipole moment: (-57.421203, -57.059105, -0.137811) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.844772) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011550) 1 O ( 0.000000, 0.000000, 0.027880) 2 O ( 0.000000, 0.000000, -0.019878) 3 O ( 0.000000, 0.000000, -0.019893) 4 O ( 0.000000, 0.000000, -0.020506) 5 O ( 0.000000, 0.000000, 0.006319) 6 O ( 0.000000, 0.000000, -0.000801) 7 O ( 0.000000, 0.000000, -0.000993) 8 O ( 0.000000, 0.000000, 0.044302) 9 O ( 0.000000, 0.000000, -0.009740) 10 O ( 0.000000, 0.000000, -0.000832) 11 O ( 0.000000, 0.000000, -0.000715) 12 O ( 0.000000, 0.000000, 0.267893) 13 O ( 0.000000, 0.000000, 0.045349) 14 O ( 0.000000, 0.000000, -0.004679) 15 O ( 0.000000, 0.000000, 0.026860) 16 O ( 0.000000, 0.000000, -0.021892) 17 O ( 0.000000, 0.000000, -0.021995) 18 O ( 0.000000, 0.000000, -0.005825) 19 O ( 0.000000, 0.000000, 0.010849) 20 O ( 0.000000, 0.000000, -0.001125) 21 O ( 0.000000, 0.000000, -0.001412) 22 O ( 0.000000, 0.000000, -0.031966) 23 O ( 0.000000, 0.000000, 0.075638) 24 O ( 0.000000, 0.000000, -0.001402) 25 O ( 0.000000, 0.000000, -0.000700) 26 O ( 0.000000, 0.000000, 0.021954) 27 O ( 0.000000, 0.000000, 0.054086) 28 O ( 0.000000, 0.000000, 0.042880) 29 O ( 0.000000, 0.000000, -0.018945) 30 O ( 0.000000, 0.000000, 0.025881) 31 O ( 0.000000, 0.000000, -0.025484) 32 O ( 0.000000, 0.000000, -0.025520) 33 O ( 0.000000, 0.000000, -0.005538) 34 O ( 0.000000, 0.000000, 0.001954) 35 O ( 0.000000, 0.000000, -0.000707) 36 O ( 0.000000, 0.000000, -0.000859) 37 O ( 0.000000, 0.000000, 0.025081) 38 O ( 0.000000, 0.000000, 0.058394) 39 O ( 0.000000, 0.000000, 0.001582) 40 O ( 0.000000, 0.000000, 0.002318) 41 O ( 0.000000, 0.000000, 0.058878) 42 O ( 0.000000, 0.000000, 0.035355) 43 O ( 0.000000, 0.000000, 0.037746) 44 O ( 0.000000, 0.000000, 0.161657) 45 O ( 0.000000, 0.000000, 0.162370) 46 O ( 0.000000, 0.000000, 0.161814) 47 Ru ( 0.000000, 0.000000, -0.341384) 48 Ru ( 0.000000, 0.000000, 0.653615) 49 Ru ( 0.000000, 0.000000, -0.097503) 50 Ru ( 0.000000, 0.000000, 0.088292) 51 Ru ( 0.000000, 0.000000, -0.163399) 52 Ru ( 0.000000, 0.000000, 0.041243) 53 Ru ( 0.000000, 0.000000, -0.005586) 54 Ru ( 0.000000, 0.000000, 0.715624) 55 Ru ( 0.000000, 0.000000, -0.235465) 56 Ru ( 0.000000, 0.000000, 0.651922) 57 Ru ( 0.000000, 0.000000, -0.098960) 58 Ru ( 0.000000, 0.000000, 0.001000) 59 Ru ( 0.000000, 0.000000, -0.080178) 60 Ru ( 0.000000, 0.000000, -0.030759) 61 Ru ( 0.000000, 0.000000, -0.440884) 62 Ru ( 0.000000, 0.000000, -0.375547) 63 Ru ( 0.000000, 0.000000, 0.658008) 64 Ru ( 0.000000, 0.000000, -0.095023) 65 Ru ( 0.000000, 0.000000, 0.064919) 66 Ru ( 0.000000, 0.000000, 0.107665) 67 Ru ( 0.000000, 0.000000, -0.132085) 68 O ( 0.000000, 0.000000, -0.012967) 69 Ni ( 0.000000, 0.000000, 0.988940) 70 Ni ( 0.000000, 0.000000, 1.181301) 71 O ( 0.000000, 0.000000, 0.044936) 72 Ni ( 0.000000, 0.000000, 1.172258) 73 H ( 0.000000, 0.000000, -0.000671) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +392.151000 Potential: -545.344794 External: +0.000000 XC: -389.787519 Entropy (-ST): -0.360755 Local: +23.887320 -------------------------- Free energy: -519.454748 Extrapolated: -519.274371 Dipole-layer corrected work functions: 5.636020, 6.054126 eV Spin contamination: 2.733034 electrons Fermi level: -5.84507 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.05903 0.32878 -5.80745 0.10677 0 338 -6.03621 0.32620 -5.75743 0.04923 0 339 -5.95590 0.30058 -5.69194 0.01489 0 340 -5.92251 0.27491 -5.69161 0.01480 1 337 -6.05143 0.32804 -5.78909 0.08203 1 338 -5.97542 0.31044 -5.73222 0.03158 1 339 -5.95166 0.29799 -5.68568 0.01321 1 340 -5.91447 0.26675 -5.61012 0.00301 No gap Forces in eV/Ang: 0 O 0.00096 0.00111 -0.33885 1 O -0.00004 0.00170 0.37254 2 O -0.48244 -0.00999 -0.68429 3 O 0.48146 -0.01120 -0.68361 4 O -0.00064 0.00902 0.02065 5 O -0.00108 -0.01449 0.55460 6 O 0.01197 0.02672 -0.09119 7 O -0.01061 0.02787 -0.09185 8 O 0.00097 -0.00036 -0.01601 9 O -0.00036 0.00799 -0.01715 10 O 0.01354 -0.01170 0.00158 11 O -0.01277 -0.01068 0.00085 12 O -0.00828 -0.12947 0.18485 13 O 0.00417 -0.02029 0.00464 14 O -0.00064 0.00394 -0.32599 15 O -0.00051 0.01977 0.37354 16 O -0.48717 0.00687 -0.67985 17 O 0.48696 0.00722 -0.67934 18 O -0.00076 0.00771 -0.00786 19 O -0.00203 0.02627 0.21795 20 O -0.05744 0.01012 -0.08601 21 O 0.05623 0.01007 -0.08508 22 O -0.00572 0.00656 0.00481 23 O -0.00045 0.02626 0.02562 24 O 0.03692 -0.00192 -0.01485 25 O -0.03326 -0.00326 -0.01709 26 O -0.00467 -0.01611 0.04971 27 O -0.01551 0.00712 0.01758 28 O -0.00305 0.02045 0.00978 29 O -0.00151 0.00048 -0.34708 30 O -0.00025 -0.01107 0.33548 31 O -0.46252 0.00647 -0.68237 32 O 0.46288 0.00565 -0.68243 33 O -0.00025 -0.00623 0.00642 34 O -0.00392 0.02595 0.58059 35 O 0.02294 -0.01885 -0.10420 36 O -0.02286 -0.01974 -0.10541 37 O -0.00011 -0.02975 0.01880 38 O -0.00058 -0.01265 0.01547 39 O 0.00651 0.00555 0.00531 40 O -0.01002 0.00734 0.00224 41 O -0.06459 -0.00096 -0.02684 42 O 0.00216 -0.00898 -0.00332 43 O -0.01149 -0.01087 -0.00388 44 O -0.00019 -0.00780 1.63104 45 O -0.00007 0.00076 1.63127 46 O 0.00045 0.00334 1.63376 47 Ru 0.00017 0.01660 1.60738 48 Ru 0.00132 -0.00079 -2.53175 49 Ru 0.00004 -0.00911 0.21446 50 Ru -0.00261 0.00386 -0.34875 51 Ru -0.00275 0.00331 -0.01653 52 Ru -0.00108 -0.04505 -0.01519 53 Ru -0.01435 0.03428 0.00020 54 Ru 0.00400 0.10215 -0.11109 55 Ru 0.00033 0.00690 1.65402 56 Ru -0.00070 -0.00294 -2.50584 57 Ru 0.00189 -0.04376 0.37439 58 Ru 0.00455 0.04275 -0.26393 59 Ru -0.00076 0.00755 -0.00064 60 Ru -0.00390 0.00795 -0.00639 61 Ru -0.00458 0.06051 -0.07059 62 Ru -0.00009 -0.02457 1.60686 63 Ru -0.00015 -0.00164 -2.52798 64 Ru 0.00046 0.05288 0.42677 65 Ru 0.00139 -0.03663 -0.27958 66 Ru 0.00252 -0.00410 0.00068 67 Ru -0.00023 0.01987 -0.01767 68 O -0.00016 -0.00893 -0.01905 69 Ni -0.00390 -0.01127 0.00648 70 Ni -0.00689 0.01426 0.00602 71 O -0.01134 -0.02342 0.00641 72 Ni -0.00201 -0.03363 -0.02882 73 H 0.01192 0.00291 -0.00341 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197684 0.001064 20.146698 ( 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 0.003855 0.104713 23.351557 ( 0.0000, 0.0000, 0.0000) 9 O 3.196852 0.003450 22.724663 ( 0.0000, 0.0000, 0.0000) 10 O 1.250643 1.569428 21.398227 ( 0.0000, 0.0000, 0.0000) 11 O 5.144559 1.569407 21.399081 ( 0.0000, 0.0000, 0.0000) 12 O 0.002229 0.093831 25.957576 ( 0.0000, 0.0000, 0.0000) 13 O 4.401236 1.489389 24.776090 ( 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 3.197879 3.115514 20.163389 ( 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 0.005134 3.080559 23.371674 ( 0.0000, 0.0000, 0.0000) 23 O 3.196122 3.103490 22.605489 ( 0.0000, 0.0000, 0.0000) 24 O 1.236683 4.668074 21.411177 ( 0.0000, 0.0000, 0.0000) 25 O 5.158705 4.668001 21.411833 ( 0.0000, 0.0000, 0.0000) 26 O -0.000793 3.054001 25.738627 ( 0.0000, 0.0000, 0.0000) 27 O 4.449029 4.674976 24.746919 ( 0.0000, 0.0000, 0.0000) 28 O 1.946727 4.680152 24.785450 ( 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 3.197956 6.225462 20.165671 ( 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 0.001903 6.132915 23.392326 ( 0.0000, 0.0000, 0.0000) 38 O 3.197122 6.239849 22.590608 ( 0.0000, 0.0000, 0.0000) 39 O 1.240059 7.786915 21.439939 ( 0.0000, 0.0000, 0.0000) 40 O 5.155520 7.786710 21.441890 ( 0.0000, 0.0000, 0.0000) 41 O -0.073144 6.153955 26.052715 ( 0.0000, 0.0000, 0.0000) 42 O 4.413767 7.782407 24.767972 ( 0.0000, 0.0000, 0.0000) 43 O 1.988213 7.767260 24.780814 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000092 0.022685 21.436093 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196781 1.522172 21.458909 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202795 -0.050146 25.125985 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.010406 1.455363 24.737778 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000364 3.118753 21.416845 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197214 4.666288 21.421683 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.001628 4.644600 24.661066 ( 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 0.000445 6.226245 21.456842 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197433 7.824635 21.465108 ( 0.0000, 0.0000, 0.0000) 68 O 3.200562 -0.033136 26.796382 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.205047 6.214371 24.559618 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.201516 3.121596 24.565240 ( 0.0000, 0.0000, 1.1000) 71 O 2.007711 1.494865 24.780190 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.005222 7.788028 24.746219 ( 0.0000, 0.0000, 1.1000) 73 H 0.729756 6.131524 26.623420 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:08:02 -2.46 +inf -519.820166 3 1 +4.6232 iter: 2 16:08:57 -2.56 -2.25 -524.083216 4 1 +4.6125 iter: 3 16:09:52 -2.83 -1.74 -519.270175 3 1 +5.4334 iter: 4 16:10:47 -3.69 -2.94 -519.268567 2 1 +5.6018 iter: 5 16:11:43 -3.75 -3.12 -519.267166 2 1 +5.8098 iter: 6 16:12:38 -4.18 -3.35 -519.266967 2 1 +5.8303 iter: 7 16:13:33 -4.36 -3.40 -519.272409 2 1 +5.7421 iter: 8 16:14:28 -4.91 -3.11 -519.265831 2 1 +5.8219 iter: 9 16:15:23 -5.43 -3.60 -519.266102 2 1 +5.8241 iter: 10 16:16:18 -5.25 -3.64 -519.266992 2 1 +5.8370 iter: 11 16:17:13 -5.64 -3.68 -519.266869 2 1 +5.8250 iter: 12 16:18:08 -5.72 -3.67 -519.267780 2 1 +5.8371 iter: 13 16:19:03 -5.56 -3.60 -519.266738 2 1 +5.8163 iter: 14 16:19:58 -5.45 -3.80 -519.266809 2 1 +5.8137 iter: 15 16:20:54 -5.86 -3.86 -519.266644 2 1 +5.8090 iter: 16 16:21:49 -6.17 -3.91 -519.266901 2 1 +5.8098 iter: 17 16:22:45 -6.13 -3.86 -519.266440 2 1 +5.8039 iter: 18 16:23:40 -6.06 -4.03 -519.266474 2 1 +5.8029 Converged after 18 iterations. Dipole moment: (-57.256637, -57.145606, -0.146851) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.805948) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011793) 1 O ( 0.000000, 0.000000, 0.027995) 2 O ( 0.000000, 0.000000, -0.020640) 3 O ( 0.000000, 0.000000, -0.020654) 4 O ( 0.000000, 0.000000, -0.020892) 5 O ( 0.000000, 0.000000, 0.006679) 6 O ( 0.000000, 0.000000, -0.000768) 7 O ( 0.000000, 0.000000, -0.000959) 8 O ( 0.000000, 0.000000, 0.041172) 9 O ( 0.000000, 0.000000, -0.011735) 10 O ( 0.000000, 0.000000, -0.000906) 11 O ( 0.000000, 0.000000, -0.000747) 12 O ( 0.000000, 0.000000, 0.282208) 13 O ( 0.000000, 0.000000, 0.044110) 14 O ( 0.000000, 0.000000, -0.005538) 15 O ( 0.000000, 0.000000, 0.026871) 16 O ( 0.000000, 0.000000, -0.022791) 17 O ( 0.000000, 0.000000, -0.022891) 18 O ( 0.000000, 0.000000, -0.005892) 19 O ( 0.000000, 0.000000, 0.010987) 20 O ( 0.000000, 0.000000, -0.000997) 21 O ( 0.000000, 0.000000, -0.001313) 22 O ( 0.000000, 0.000000, -0.031687) 23 O ( 0.000000, 0.000000, 0.073787) 24 O ( 0.000000, 0.000000, -0.001456) 25 O ( 0.000000, 0.000000, -0.000762) 26 O ( 0.000000, 0.000000, 0.027236) 27 O ( 0.000000, 0.000000, 0.053383) 28 O ( 0.000000, 0.000000, 0.041809) 29 O ( 0.000000, 0.000000, -0.019477) 30 O ( 0.000000, 0.000000, 0.025820) 31 O ( 0.000000, 0.000000, -0.026157) 32 O ( 0.000000, 0.000000, -0.026199) 33 O ( 0.000000, 0.000000, -0.005708) 34 O ( 0.000000, 0.000000, 0.002061) 35 O ( 0.000000, 0.000000, -0.000656) 36 O ( 0.000000, 0.000000, -0.000823) 37 O ( 0.000000, 0.000000, 0.021551) 38 O ( 0.000000, 0.000000, 0.057331) 39 O ( 0.000000, 0.000000, 0.001379) 40 O ( 0.000000, 0.000000, 0.002146) 41 O ( 0.000000, 0.000000, 0.060372) 42 O ( 0.000000, 0.000000, 0.034358) 43 O ( 0.000000, 0.000000, 0.036346) 44 O ( 0.000000, 0.000000, 0.162339) 45 O ( 0.000000, 0.000000, 0.162545) 46 O ( 0.000000, 0.000000, 0.162452) 47 Ru ( 0.000000, 0.000000, -0.347652) 48 Ru ( 0.000000, 0.000000, 0.655152) 49 Ru ( 0.000000, 0.000000, -0.094092) 50 Ru ( 0.000000, 0.000000, 0.090387) 51 Ru ( 0.000000, 0.000000, -0.178076) 52 Ru ( 0.000000, 0.000000, 0.031687) 53 Ru ( 0.000000, 0.000000, -0.006048) 54 Ru ( 0.000000, 0.000000, 0.742573) 55 Ru ( 0.000000, 0.000000, -0.249298) 56 Ru ( 0.000000, 0.000000, 0.655482) 57 Ru ( 0.000000, 0.000000, -0.099814) 58 Ru ( 0.000000, 0.000000, 0.000930) 59 Ru ( 0.000000, 0.000000, -0.079825) 60 Ru ( 0.000000, 0.000000, -0.030119) 61 Ru ( 0.000000, 0.000000, -0.447850) 62 Ru ( 0.000000, 0.000000, -0.384920) 63 Ru ( 0.000000, 0.000000, 0.660155) 64 Ru ( 0.000000, 0.000000, -0.095191) 65 Ru ( 0.000000, 0.000000, 0.065781) 66 Ru ( 0.000000, 0.000000, 0.101888) 67 Ru ( 0.000000, 0.000000, -0.141381) 68 O ( 0.000000, 0.000000, -0.011196) 69 Ni ( 0.000000, 0.000000, 0.986605) 70 Ni ( 0.000000, 0.000000, 1.178939) 71 O ( 0.000000, 0.000000, 0.042958) 72 Ni ( 0.000000, 0.000000, 1.172953) 73 H ( 0.000000, 0.000000, -0.000727) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +390.559713 Potential: -543.930022 External: +0.000000 XC: -389.588871 Entropy (-ST): -0.360587 Local: +23.873000 -------------------------- Free energy: -519.446767 Extrapolated: -519.266474 Dipole-layer corrected work functions: 5.631699, 6.077233 eV Spin contamination: 2.806570 electrons Fermi level: -5.85447 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.07043 0.32896 -5.81657 0.10636 0 338 -6.04390 0.32596 -5.76637 0.04885 0 339 -5.96979 0.30313 -5.70238 0.01519 0 340 -5.93109 0.27412 -5.70101 0.01480 1 337 -6.06033 0.32799 -5.80052 0.08456 1 338 -5.98386 0.31002 -5.74256 0.03213 1 339 -5.95939 0.29692 -5.69470 0.01311 1 340 -5.92166 0.26438 -5.61948 0.00301 No gap Forces in eV/Ang: 0 O 0.00127 0.00243 -0.32041 1 O 0.00005 0.00240 0.36710 2 O -0.47709 -0.00923 -0.68363 3 O 0.47597 -0.01051 -0.68286 4 O -0.00097 0.00097 0.02227 5 O -0.00007 -0.00350 0.53306 6 O 0.01132 0.02682 -0.08885 7 O -0.01014 0.02812 -0.08973 8 O 0.01371 -0.01578 -0.03337 9 O -0.00715 0.01874 -0.05367 10 O -0.01644 0.01460 0.00563 11 O 0.01778 0.01524 0.00336 12 O 0.02630 0.17876 -0.25205 13 O -0.00689 0.02349 -0.00708 14 O -0.00069 0.00241 -0.30794 15 O -0.00057 0.01931 0.37142 16 O -0.48270 0.00666 -0.67901 17 O 0.48253 0.00705 -0.67851 18 O -0.00191 -0.00352 -0.01361 19 O 0.00046 0.03559 0.22910 20 O -0.05735 0.00989 -0.08503 21 O 0.05612 0.00988 -0.08381 22 O -0.00225 -0.06082 0.00730 23 O -0.00245 0.01307 0.03533 24 O 0.00810 -0.00015 -0.00111 25 O -0.00042 -0.00204 0.00145 26 O 0.00397 0.00573 -0.05331 27 O -0.03743 -0.00412 -0.01466 28 O 0.01416 0.02857 0.00564 29 O -0.00163 0.00244 -0.33123 30 O -0.00031 -0.01114 0.33399 31 O -0.45833 0.00612 -0.68168 32 O 0.45866 0.00537 -0.68168 33 O -0.00283 0.00305 -0.00092 34 O -0.00162 0.01349 0.58909 35 O 0.02218 -0.01979 -0.10010 36 O -0.02218 -0.02081 -0.10124 37 O 0.00265 -0.02890 0.00163 38 O -0.00174 -0.01849 -0.00450 39 O -0.00945 -0.00832 0.00285 40 O 0.00916 -0.00449 0.00056 41 O 0.38662 -0.00921 0.22353 42 O 0.03293 -0.00827 -0.02095 43 O -0.10527 -0.00362 0.01012 44 O -0.00031 -0.00755 1.63652 45 O -0.00005 0.00048 1.63553 46 O 0.00052 0.00380 1.63728 47 Ru 0.00013 0.01496 1.63568 48 Ru 0.00147 -0.00073 -2.53061 49 Ru -0.00010 -0.00900 0.20429 50 Ru -0.00249 0.00375 -0.34532 51 Ru -0.00738 -0.03675 0.03572 52 Ru 0.00652 -0.01789 0.01748 53 Ru 0.11854 -0.05702 -0.24051 54 Ru -0.08616 -0.32603 0.34083 55 Ru 0.00036 0.00586 1.67763 56 Ru -0.00093 -0.00395 -2.50386 57 Ru 0.00199 -0.04251 0.38261 58 Ru 0.00436 0.04739 -0.25877 59 Ru -0.01686 -0.12864 -0.08727 60 Ru 0.01283 0.04992 -0.02789 61 Ru -0.03464 -0.02641 0.22807 62 Ru -0.00003 -0.02229 1.63444 63 Ru -0.00019 -0.00118 -2.52707 64 Ru 0.00057 0.04990 0.43586 65 Ru 0.00126 -0.04362 -0.28005 66 Ru -0.01410 0.12510 -0.10122 67 Ru 0.00720 0.00735 0.02836 68 O -0.01897 0.00556 0.22052 69 Ni 0.00930 0.01704 0.03633 70 Ni 0.01403 0.00009 0.02539 71 O -0.02793 0.02335 -0.00806 72 Ni -0.01713 0.07800 0.07063 73 H -0.37403 0.01424 -0.27907 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197737 0.001027 20.147057 ( 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 0.003689 0.103415 23.352259 ( 0.0000, 0.0000, 0.0000) 9 O 3.196858 0.004120 22.723336 ( 0.0000, 0.0000, 0.0000) 10 O 1.250165 1.569587 21.397993 ( 0.0000, 0.0000, 0.0000) 11 O 5.144954 1.569485 21.398966 ( 0.0000, 0.0000, 0.0000) 12 O 0.002771 0.097147 25.951372 ( 0.0000, 0.0000, 0.0000) 13 O 4.401093 1.490099 24.776626 ( 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 3.197957 3.115753 20.163137 ( 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 0.005319 3.076426 23.373024 ( 0.0000, 0.0000, 0.0000) 23 O 3.196108 3.104109 22.605685 ( 0.0000, 0.0000, 0.0000) 24 O 1.235464 4.668051 21.410947 ( 0.0000, 0.0000, 0.0000) 25 O 5.159937 4.667966 21.411897 ( 0.0000, 0.0000, 0.0000) 26 O -0.000921 3.052328 25.738380 ( 0.0000, 0.0000, 0.0000) 27 O 4.448462 4.674433 24.747009 ( 0.0000, 0.0000, 0.0000) 28 O 1.947512 4.680000 24.786594 ( 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 3.197944 6.226476 20.165353 ( 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 0.001858 6.132822 23.394518 ( 0.0000, 0.0000, 0.0000) 38 O 3.197104 6.239893 22.590172 ( 0.0000, 0.0000, 0.0000) 39 O 1.239827 7.786719 21.439634 ( 0.0000, 0.0000, 0.0000) 40 O 5.155707 7.786647 21.441816 ( 0.0000, 0.0000, 0.0000) 41 O -0.068496 6.153194 26.055523 ( 0.0000, 0.0000, 0.0000) 42 O 4.415368 7.780501 24.766894 ( 0.0000, 0.0000, 0.0000) 43 O 1.985899 7.767054 24.780269 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000132 0.022158 21.438010 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196862 1.523198 21.459095 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205690 -0.053103 25.122763 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007992 1.449709 24.744598 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000044 3.115813 21.415411 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197572 4.667565 21.420524 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.002514 4.641641 24.668211 ( 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 0.000056 6.228489 21.455259 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197562 7.824913 21.465794 ( 0.0000, 0.0000, 0.0000) 68 O 3.200768 -0.033348 26.798244 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.205112 6.214665 24.560814 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.201584 3.120806 24.566761 ( 0.0000, 0.0000, 1.1000) 71 O 2.007176 1.494784 24.780140 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.004325 7.788948 24.750611 ( 0.0000, 0.0000, 1.1000) 73 H 0.726787 6.131897 26.621014 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:26:05 -2.66 +inf -519.991102 3 1 +4.1364 iter: 2 16:27:00 -2.48 -2.20 -526.271580 3 1 +4.3942 iter: 3 16:27:55 -2.73 -1.66 -519.283690 3 1 +5.1024 iter: 4 16:28:50 -3.56 -2.86 -519.268669 3 1 +5.3280 iter: 5 16:29:45 -3.91 -3.00 -519.262604 2 1 +5.6370 iter: 6 16:30:40 -4.15 -3.38 -519.269008 2 1 +5.7861 iter: 7 16:31:35 -4.27 -3.48 -519.273528 2 1 +5.9241 iter: 8 16:32:30 -4.72 -3.52 -519.273803 2 1 +5.8989 iter: 9 16:33:25 -5.28 -3.50 -519.273909 2 1 +5.9138 iter: 10 16:34:20 -5.43 -3.60 -519.274058 2 1 +5.9033 iter: 11 16:35:15 -5.29 -3.67 -519.274274 2 1 +5.8770 iter: 12 16:36:11 -5.52 -3.80 -519.274649 2 1 +5.8655 iter: 13 16:37:06 -5.74 -3.81 -519.274319 2 1 +5.8466 iter: 14 16:38:01 -6.08 -3.78 -519.274357 2 1 +5.8496 iter: 15 16:38:56 -6.05 -3.92 -519.274299 2 1 +5.8421 iter: 16 16:39:51 -5.83 -3.95 -519.274469 2 1 +5.8367 iter: 17 16:40:46 -6.09 -4.04 -519.274430 2 1 +5.8248 Converged after 17 iterations. Dipole moment: (-57.366458, -57.060327, -0.144720) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.838480) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011464) 1 O ( 0.000000, 0.000000, 0.027987) 2 O ( 0.000000, 0.000000, -0.019977) 3 O ( 0.000000, 0.000000, -0.019993) 4 O ( 0.000000, 0.000000, -0.020993) 5 O ( 0.000000, 0.000000, 0.006113) 6 O ( 0.000000, 0.000000, -0.000707) 7 O ( 0.000000, 0.000000, -0.000896) 8 O ( 0.000000, 0.000000, 0.044093) 9 O ( 0.000000, 0.000000, -0.010946) 10 O ( 0.000000, 0.000000, -0.000744) 11 O ( 0.000000, 0.000000, -0.000626) 12 O ( 0.000000, 0.000000, 0.272494) 13 O ( 0.000000, 0.000000, 0.044774) 14 O ( 0.000000, 0.000000, -0.004891) 15 O ( 0.000000, 0.000000, 0.026977) 16 O ( 0.000000, 0.000000, -0.021985) 17 O ( 0.000000, 0.000000, -0.022089) 18 O ( 0.000000, 0.000000, -0.005948) 19 O ( 0.000000, 0.000000, 0.010689) 20 O ( 0.000000, 0.000000, -0.001025) 21 O ( 0.000000, 0.000000, -0.001319) 22 O ( 0.000000, 0.000000, -0.031834) 23 O ( 0.000000, 0.000000, 0.074757) 24 O ( 0.000000, 0.000000, -0.001249) 25 O ( 0.000000, 0.000000, -0.000549) 26 O ( 0.000000, 0.000000, 0.023152) 27 O ( 0.000000, 0.000000, 0.053015) 28 O ( 0.000000, 0.000000, 0.041748) 29 O ( 0.000000, 0.000000, -0.018780) 30 O ( 0.000000, 0.000000, 0.025987) 31 O ( 0.000000, 0.000000, -0.025327) 32 O ( 0.000000, 0.000000, -0.025363) 33 O ( 0.000000, 0.000000, -0.005752) 34 O ( 0.000000, 0.000000, 0.001756) 35 O ( 0.000000, 0.000000, -0.000602) 36 O ( 0.000000, 0.000000, -0.000758) 37 O ( 0.000000, 0.000000, 0.024156) 38 O ( 0.000000, 0.000000, 0.058121) 39 O ( 0.000000, 0.000000, 0.001570) 40 O ( 0.000000, 0.000000, 0.002317) 41 O ( 0.000000, 0.000000, 0.059145) 42 O ( 0.000000, 0.000000, 0.035230) 43 O ( 0.000000, 0.000000, 0.037584) 44 O ( 0.000000, 0.000000, 0.161387) 45 O ( 0.000000, 0.000000, 0.162331) 46 O ( 0.000000, 0.000000, 0.162018) 47 Ru ( 0.000000, 0.000000, -0.337856) 48 Ru ( 0.000000, 0.000000, 0.652428) 49 Ru ( 0.000000, 0.000000, -0.093410) 50 Ru ( 0.000000, 0.000000, 0.086800) 51 Ru ( 0.000000, 0.000000, -0.164770) 52 Ru ( 0.000000, 0.000000, 0.032081) 53 Ru ( 0.000000, 0.000000, -0.006644) 54 Ru ( 0.000000, 0.000000, 0.724493) 55 Ru ( 0.000000, 0.000000, -0.239204) 56 Ru ( 0.000000, 0.000000, 0.653133) 57 Ru ( 0.000000, 0.000000, -0.098265) 58 Ru ( 0.000000, 0.000000, -0.000801) 59 Ru ( 0.000000, 0.000000, -0.075734) 60 Ru ( 0.000000, 0.000000, -0.029154) 61 Ru ( 0.000000, 0.000000, -0.450174) 62 Ru ( 0.000000, 0.000000, -0.373464) 63 Ru ( 0.000000, 0.000000, 0.655861) 64 Ru ( 0.000000, 0.000000, -0.094050) 65 Ru ( 0.000000, 0.000000, 0.062916) 66 Ru ( 0.000000, 0.000000, 0.107641) 67 Ru ( 0.000000, 0.000000, -0.140141) 68 O ( 0.000000, 0.000000, -0.012738) 69 Ni ( 0.000000, 0.000000, 0.991286) 70 Ni ( 0.000000, 0.000000, 1.184082) 71 O ( 0.000000, 0.000000, 0.044232) 72 Ni ( 0.000000, 0.000000, 1.174810) 73 H ( 0.000000, 0.000000, -0.000688) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +391.076617 Potential: -544.364190 External: +0.000000 XC: -389.729171 Entropy (-ST): -0.361813 Local: +23.923220 -------------------------- Free energy: -519.455337 Extrapolated: -519.274430 Dipole-layer corrected work functions: 5.627997, 6.067065 eV Spin contamination: 2.744814 electrons Fermi level: -5.84753 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06120 0.32875 -5.80968 0.10643 0 338 -6.03968 0.32634 -5.76114 0.05029 0 339 -5.95924 0.30109 -5.69626 0.01543 0 340 -5.92589 0.27579 -5.69568 0.01526 1 337 -6.05261 0.32791 -5.79198 0.08256 1 338 -5.97749 0.31027 -5.73589 0.03228 1 339 -5.95283 0.29716 -5.68993 0.01367 1 340 -5.91525 0.26495 -5.61256 0.00301 No gap Forces in eV/Ang: 0 O 0.00109 0.00122 -0.31804 1 O 0.00003 0.00349 0.36624 2 O -0.47666 -0.00889 -0.67852 3 O 0.47562 -0.01012 -0.67779 4 O 0.00038 0.00287 0.02447 5 O -0.00173 -0.01246 0.53863 6 O 0.01182 0.02704 -0.08492 7 O -0.01039 0.02818 -0.08582 8 O 0.00146 -0.00769 -0.04129 9 O -0.00250 0.01271 -0.02210 10 O -0.01583 0.01775 0.00395 11 O 0.01283 0.01931 0.00408 12 O 0.00305 0.05717 -0.06712 13 O 0.01507 0.01199 0.01167 14 O -0.00057 0.00444 -0.30289 15 O -0.00037 0.01702 0.36803 16 O -0.48413 0.00697 -0.67392 17 O 0.48391 0.00736 -0.67339 18 O 0.00037 0.00182 -0.01495 19 O -0.00185 0.02532 0.23447 20 O -0.05743 0.01032 -0.08076 21 O 0.05633 0.01022 -0.07984 22 O -0.00229 -0.03323 0.01257 23 O -0.00235 0.01215 0.02437 24 O 0.01286 0.00416 -0.00218 25 O -0.01279 0.00315 -0.00006 26 O -0.00514 0.01021 -0.03086 27 O -0.02020 -0.01230 0.01411 28 O 0.02927 0.00214 0.01026 29 O -0.00180 -0.00026 -0.32581 30 O -0.00021 -0.00989 0.33101 31 O -0.45912 0.00534 -0.67603 32 O 0.45948 0.00453 -0.67605 33 O -0.00025 -0.00132 0.00081 34 O -0.00368 0.02525 0.59889 35 O 0.02272 -0.01981 -0.09840 36 O -0.02253 -0.02058 -0.09979 37 O -0.00365 -0.00437 0.03109 38 O -0.00205 -0.01226 -0.00986 39 O -0.01590 -0.00752 0.00524 40 O 0.01010 -0.00578 0.00540 41 O 0.13167 -0.02767 0.09740 42 O 0.02900 -0.02426 0.00142 43 O -0.04819 -0.00596 0.00081 44 O -0.00025 -0.00581 1.63686 45 O -0.00008 -0.00175 1.63602 46 O 0.00043 0.00392 1.63874 47 Ru 0.00015 0.01317 1.64210 48 Ru 0.00137 -0.00187 -2.52528 49 Ru -0.00005 -0.00912 0.21839 50 Ru -0.00248 0.00247 -0.34174 51 Ru -0.00114 0.00907 0.00081 52 Ru -0.00258 -0.04010 0.00482 53 Ru -0.00962 0.02613 -0.01686 54 Ru 0.00867 0.00065 0.03016 55 Ru 0.00030 0.00837 1.68456 56 Ru -0.00073 -0.00833 -2.49705 57 Ru 0.00186 -0.04318 0.38430 58 Ru 0.00454 0.04464 -0.24981 59 Ru 0.00113 0.01458 0.01181 60 Ru -0.00497 -0.00104 0.01665 61 Ru -0.01069 0.05970 -0.03742 62 Ru -0.00007 -0.02274 1.64381 63 Ru -0.00014 0.00471 -2.51907 64 Ru 0.00057 0.05160 0.43605 65 Ru 0.00135 -0.03953 -0.27608 66 Ru 0.00329 -0.00641 0.00922 67 Ru -0.00196 0.01384 -0.00216 68 O -0.00811 0.00049 0.05100 69 Ni 0.00629 -0.00392 0.00873 70 Ni -0.00125 -0.00275 0.00169 71 O -0.00107 0.02633 0.00505 72 Ni -0.00241 0.00220 0.01965 73 H -0.03758 0.00607 -0.04318 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197749 0.001091 20.147338 ( 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 0.003688 0.103078 23.351729 ( 0.0000, 0.0000, 0.0000) 9 O 3.196835 0.004398 22.722910 ( 0.0000, 0.0000, 0.0000) 10 O 1.249885 1.569871 21.397985 ( 0.0000, 0.0000, 0.0000) 11 O 5.145220 1.569772 21.398975 ( 0.0000, 0.0000, 0.0000) 12 O 0.002809 0.097922 25.950192 ( 0.0000, 0.0000, 0.0000) 13 O 4.401217 1.490272 24.776789 ( 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 3.197969 3.115965 20.163052 ( 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 0.005295 3.075441 23.373202 ( 0.0000, 0.0000, 0.0000) 23 O 3.196089 3.104226 22.606006 ( 0.0000, 0.0000, 0.0000) 24 O 1.235668 4.668209 21.410978 ( 0.0000, 0.0000, 0.0000) 25 O 5.159722 4.668085 21.411973 ( 0.0000, 0.0000, 0.0000) 26 O -0.000988 3.051973 25.737875 ( 0.0000, 0.0000, 0.0000) 27 O 4.448523 4.674183 24.747212 ( 0.0000, 0.0000, 0.0000) 28 O 1.947764 4.679627 24.786742 ( 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 3.197947 6.226439 20.165337 ( 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 0.001804 6.132810 23.395340 ( 0.0000, 0.0000, 0.0000) 38 O 3.197087 6.239849 22.590031 ( 0.0000, 0.0000, 0.0000) 39 O 1.239687 7.786602 21.439635 ( 0.0000, 0.0000, 0.0000) 40 O 5.155792 7.786577 21.441847 ( 0.0000, 0.0000, 0.0000) 41 O -0.066471 6.152746 26.056924 ( 0.0000, 0.0000, 0.0000) 42 O 4.416115 7.780221 24.766850 ( 0.0000, 0.0000, 0.0000) 43 O 1.985237 7.767004 24.780176 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000127 0.022278 21.438333 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196835 1.523046 21.459206 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205793 -0.053316 25.122665 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007899 1.449535 24.745553 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000041 3.115760 21.415439 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197552 4.667563 21.420713 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.002771 4.641823 24.668708 ( 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 0.000040 6.228551 21.455304 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197546 7.825012 21.465968 ( 0.0000, 0.0000, 0.0000) 68 O 3.200715 -0.033320 26.798852 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.205233 6.214757 24.560982 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.201572 3.120651 24.566915 ( 0.0000, 0.0000, 1.1000) 71 O 2.007167 1.495110 24.780186 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.004217 7.789019 24.751340 ( 0.0000, 0.0000, 1.1000) 73 H 0.726488 6.131982 26.620628 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:43:10 -3.39 +inf -520.414172 3 1 +6.5391 iter: 2 16:44:05 -2.31 -2.09 -531.111653 4 1 +4.0828 iter: 3 16:45:00 -2.60 -1.59 -519.295773 4 1 +5.8224 iter: 4 16:45:55 -3.39 -2.86 -519.286284 3 1 +5.7862 iter: 5 16:46:50 -3.58 -3.09 -519.277474 3 1 +5.8462 iter: 6 16:47:45 -4.38 -3.42 -519.276372 3 1 +5.8225 iter: 7 16:48:40 -4.37 -3.45 -519.275907 2 1 +5.8799 iter: 8 16:49:34 -5.30 -3.46 -519.273749 2 1 +5.8609 iter: 9 16:50:29 -5.38 -3.79 -519.274171 2 1 +5.8675 iter: 10 16:51:24 -5.47 -3.80 -519.274465 2 1 +5.8632 iter: 11 16:52:19 -5.58 -3.91 -519.274700 2 1 +5.8479 iter: 12 16:53:14 -6.11 -4.12 -519.274730 2 1 +5.8396 Converged after 12 iterations. Dipole moment: (-57.466965, -57.103643, -0.142891) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.854320) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011380) 1 O ( 0.000000, 0.000000, 0.027761) 2 O ( 0.000000, 0.000000, -0.019660) 3 O ( 0.000000, 0.000000, -0.019676) 4 O ( 0.000000, 0.000000, -0.020678) 5 O ( 0.000000, 0.000000, 0.006061) 6 O ( 0.000000, 0.000000, -0.000731) 7 O ( 0.000000, 0.000000, -0.000916) 8 O ( 0.000000, 0.000000, 0.044327) 9 O ( 0.000000, 0.000000, -0.010209) 10 O ( 0.000000, 0.000000, -0.000723) 11 O ( 0.000000, 0.000000, -0.000610) 12 O ( 0.000000, 0.000000, 0.271482) 13 O ( 0.000000, 0.000000, 0.044925) 14 O ( 0.000000, 0.000000, -0.004713) 15 O ( 0.000000, 0.000000, 0.026796) 16 O ( 0.000000, 0.000000, -0.021599) 17 O ( 0.000000, 0.000000, -0.021702) 18 O ( 0.000000, 0.000000, -0.005873) 19 O ( 0.000000, 0.000000, 0.010684) 20 O ( 0.000000, 0.000000, -0.001048) 21 O ( 0.000000, 0.000000, -0.001338) 22 O ( 0.000000, 0.000000, -0.031714) 23 O ( 0.000000, 0.000000, 0.075125) 24 O ( 0.000000, 0.000000, -0.001328) 25 O ( 0.000000, 0.000000, -0.000654) 26 O ( 0.000000, 0.000000, 0.023411) 27 O ( 0.000000, 0.000000, 0.051825) 28 O ( 0.000000, 0.000000, 0.041145) 29 O ( 0.000000, 0.000000, -0.018486) 30 O ( 0.000000, 0.000000, 0.025964) 31 O ( 0.000000, 0.000000, -0.025102) 32 O ( 0.000000, 0.000000, -0.025139) 33 O ( 0.000000, 0.000000, -0.005720) 34 O ( 0.000000, 0.000000, 0.001812) 35 O ( 0.000000, 0.000000, -0.000646) 36 O ( 0.000000, 0.000000, -0.000800) 37 O ( 0.000000, 0.000000, 0.024305) 38 O ( 0.000000, 0.000000, 0.058532) 39 O ( 0.000000, 0.000000, 0.001643) 40 O ( 0.000000, 0.000000, 0.002377) 41 O ( 0.000000, 0.000000, 0.059034) 42 O ( 0.000000, 0.000000, 0.035491) 43 O ( 0.000000, 0.000000, 0.037765) 44 O ( 0.000000, 0.000000, 0.161390) 45 O ( 0.000000, 0.000000, 0.162414) 46 O ( 0.000000, 0.000000, 0.163104) 47 Ru ( 0.000000, 0.000000, -0.336508) 48 Ru ( 0.000000, 0.000000, 0.649842) 49 Ru ( 0.000000, 0.000000, -0.094986) 50 Ru ( 0.000000, 0.000000, 0.087669) 51 Ru ( 0.000000, 0.000000, -0.164636) 52 Ru ( 0.000000, 0.000000, 0.038225) 53 Ru ( 0.000000, 0.000000, -0.006325) 54 Ru ( 0.000000, 0.000000, 0.723098) 55 Ru ( 0.000000, 0.000000, -0.233771) 56 Ru ( 0.000000, 0.000000, 0.654065) 57 Ru ( 0.000000, 0.000000, -0.098353) 58 Ru ( 0.000000, 0.000000, -0.000146) 59 Ru ( 0.000000, 0.000000, -0.079063) 60 Ru ( 0.000000, 0.000000, -0.031191) 61 Ru ( 0.000000, 0.000000, -0.451870) 62 Ru ( 0.000000, 0.000000, -0.373812) 63 Ru ( 0.000000, 0.000000, 0.657857) 64 Ru ( 0.000000, 0.000000, -0.095022) 65 Ru ( 0.000000, 0.000000, 0.064078) 66 Ru ( 0.000000, 0.000000, 0.108797) 67 Ru ( 0.000000, 0.000000, -0.135242) 68 O ( 0.000000, 0.000000, -0.013293) 69 Ni ( 0.000000, 0.000000, 0.990085) 70 Ni ( 0.000000, 0.000000, 1.184810) 71 O ( 0.000000, 0.000000, 0.044457) 72 Ni ( 0.000000, 0.000000, 1.175902) 73 H ( 0.000000, 0.000000, -0.000678) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +391.705212 Potential: -544.942135 External: +0.000000 XC: -389.769649 Entropy (-ST): -0.361067 Local: +23.912376 -------------------------- Free energy: -519.455263 Extrapolated: -519.274730 Dipole-layer corrected work functions: 5.633060, 6.066580 eV Spin contamination: 2.736032 electrons Fermi level: -5.84982 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06374 0.32878 -5.81250 0.10721 0 338 -6.04167 0.32630 -5.76259 0.04958 0 339 -5.96154 0.30110 -5.69711 0.01501 0 340 -5.92803 0.27565 -5.69681 0.01493 1 337 -6.05608 0.32803 -5.79487 0.08331 1 338 -5.98003 0.31038 -5.73724 0.03174 1 339 -5.95617 0.29784 -5.69083 0.01331 1 340 -5.91842 0.26590 -5.61432 0.00298 No gap Forces in eV/Ang: 0 O 0.00106 0.00081 -0.32678 1 O -0.00003 0.00314 0.37337 2 O -0.48090 -0.00939 -0.68535 3 O 0.47989 -0.01060 -0.68466 4 O -0.00011 0.00792 0.03318 5 O -0.00128 -0.01266 0.53937 6 O 0.01294 0.02667 -0.08917 7 O -0.01158 0.02785 -0.09001 8 O 0.00061 -0.00996 -0.04128 9 O -0.00146 0.01736 -0.03100 10 O -0.00580 0.00358 0.00097 11 O 0.00527 0.00425 0.00076 12 O -0.00025 -0.01731 0.02629 13 O 0.01159 -0.00325 0.00419 14 O -0.00057 0.00539 -0.31379 15 O -0.00053 0.01860 0.37228 16 O -0.48392 0.00653 -0.67926 17 O 0.48371 0.00689 -0.67875 18 O -0.00030 0.01216 -0.01602 19 O -0.00195 0.02862 0.22245 20 O -0.05700 0.01006 -0.08555 21 O 0.05581 0.01000 -0.08466 22 O -0.00569 -0.03287 0.00254 23 O -0.00122 0.02837 0.02540 24 O 0.02459 0.00370 -0.00753 25 O -0.02188 0.00130 -0.00707 26 O -0.00342 -0.02764 0.01030 27 O -0.01157 0.00625 0.01669 28 O 0.01593 0.01665 0.01083 29 O -0.00162 -0.00014 -0.33415 30 O -0.00028 -0.01116 0.33388 31 O -0.45876 0.00624 -0.68229 32 O 0.45911 0.00542 -0.68233 33 O -0.00037 -0.00238 -0.00002 34 O -0.00386 0.02495 0.58776 35 O 0.02360 -0.01907 -0.10202 36 O -0.02352 -0.01999 -0.10328 37 O -0.00112 -0.02797 0.04441 38 O -0.00075 -0.01648 0.00141 39 O -0.00492 -0.00304 0.00439 40 O -0.00085 0.00049 0.00287 41 O -0.00365 -0.02144 0.00915 42 O 0.02439 -0.02657 -0.00670 43 O -0.03805 -0.01120 -0.00306 44 O -0.00023 -0.00836 1.63167 45 O -0.00008 0.00168 1.63082 46 O 0.00045 0.00310 1.63220 47 Ru 0.00015 0.01336 1.62249 48 Ru 0.00136 -0.00010 -2.52705 49 Ru 0.00009 -0.00845 0.21450 50 Ru -0.00270 0.00329 -0.34619 51 Ru -0.00235 -0.00522 -0.01017 52 Ru -0.00008 -0.02437 -0.00837 53 Ru -0.00042 0.02764 -0.00099 54 Ru -0.00347 0.01141 -0.02300 55 Ru 0.00033 0.01040 1.66859 56 Ru -0.00074 -0.00416 -2.50520 57 Ru 0.00199 -0.04244 0.38073 58 Ru 0.00450 0.04229 -0.25977 59 Ru -0.00122 -0.00383 -0.00683 60 Ru -0.00179 0.00963 -0.00778 61 Ru 0.00814 0.02751 -0.01157 62 Ru -0.00008 -0.02490 1.62243 63 Ru -0.00017 -0.00113 -2.52686 64 Ru 0.00060 0.05113 0.43128 65 Ru 0.00140 -0.03637 -0.27793 66 Ru 0.00157 0.00748 -0.01149 67 Ru 0.00008 0.01081 -0.01394 68 O -0.00521 -0.00451 0.00305 69 Ni -0.00489 -0.01314 0.00813 70 Ni -0.00434 0.01090 0.00769 71 O -0.00969 0.00135 0.00324 72 Ni 0.00299 -0.00944 -0.00106 73 H 0.07975 -0.00011 0.04228 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197755 0.001200 20.147781 ( 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 0.003667 0.102797 23.350954 ( 0.0000, 0.0000, 0.0000) 9 O 3.196809 0.004735 22.722399 ( 0.0000, 0.0000, 0.0000) 10 O 1.249630 1.570082 21.398002 ( 0.0000, 0.0000, 0.0000) 11 O 5.145454 1.569997 21.398999 ( 0.0000, 0.0000, 0.0000) 12 O 0.002778 0.098307 25.949701 ( 0.0000, 0.0000, 0.0000) 13 O 4.401387 1.490363 24.776938 ( 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 3.197971 3.116216 20.162894 ( 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 0.005192 3.074682 23.373238 ( 0.0000, 0.0000, 0.0000) 23 O 3.196054 3.104546 22.606414 ( 0.0000, 0.0000, 0.0000) 24 O 1.236064 4.668346 21.410911 ( 0.0000, 0.0000, 0.0000) 25 O 5.159338 4.668177 21.411940 ( 0.0000, 0.0000, 0.0000) 26 O -0.001110 3.051479 25.737599 ( 0.0000, 0.0000, 0.0000) 27 O 4.448518 4.674121 24.747756 ( 0.0000, 0.0000, 0.0000) 28 O 1.947951 4.679595 24.787173 ( 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 3.197944 6.226409 20.165345 ( 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 0.001735 6.132477 23.396231 ( 0.0000, 0.0000, 0.0000) 38 O 3.197068 6.239718 22.590033 ( 0.0000, 0.0000, 0.0000) 39 O 1.239540 7.786513 21.439726 ( 0.0000, 0.0000, 0.0000) 40 O 5.155840 7.786542 21.441935 ( 0.0000, 0.0000, 0.0000) 41 O -0.065467 6.152240 26.057949 ( 0.0000, 0.0000, 0.0000) 42 O 4.416799 7.779831 24.766783 ( 0.0000, 0.0000, 0.0000) 43 O 1.984444 7.766917 24.780108 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000172 0.022290 21.438457 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196833 1.522840 21.459231 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205891 -0.053249 25.122544 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007727 1.449646 24.745771 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000009 3.115532 21.415390 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197541 4.667673 21.420682 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.002802 4.642141 24.669162 ( 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 0.000027 6.228755 21.455136 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197547 7.825130 21.465954 ( 0.0000, 0.0000, 0.0000) 68 O 3.200649 -0.033406 26.799174 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.205200 6.214665 24.561254 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.201475 3.120696 24.567157 ( 0.0000, 0.0000, 1.1000) 71 O 2.007003 1.495333 24.780234 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.004197 7.788937 24.751822 ( 0.0000, 0.0000, 1.1000) 73 H 0.727727 6.132028 26.621157 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:55:38 -4.23 +inf -519.339550 3 1 +5.5173 iter: 2 16:56:33 -3.54 -2.71 -519.818851 3 1 +6.3232 iter: 3 16:57:27 -3.68 -2.25 -519.273121 3 1 +5.7987 iter: 4 16:58:22 -4.42 -3.70 -519.273428 2 1 +5.7870 iter: 5 16:59:17 -4.92 -3.90 -519.274049 2 1 +5.7877 iter: 6 17:00:12 -5.29 -4.02 -519.274436 2 1 +5.7826 iter: 7 17:01:07 -6.04 -3.99 -519.275111 2 1 +5.7942 iter: 8 17:02:01 -6.20 -4.01 -519.274477 2 1 +5.7831 Converged after 8 iterations. Dipole moment: (-57.500237, -57.140634, -0.144565) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.783487) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011720) 1 O ( 0.000000, 0.000000, 0.028078) 2 O ( 0.000000, 0.000000, -0.020182) 3 O ( 0.000000, 0.000000, -0.020198) 4 O ( 0.000000, 0.000000, -0.020940) 5 O ( 0.000000, 0.000000, 0.006453) 6 O ( 0.000000, 0.000000, -0.000772) 7 O ( 0.000000, 0.000000, -0.000952) 8 O ( 0.000000, 0.000000, 0.043451) 9 O ( 0.000000, 0.000000, -0.010561) 10 O ( 0.000000, 0.000000, -0.000967) 11 O ( 0.000000, 0.000000, -0.000846) 12 O ( 0.000000, 0.000000, 0.269837) 13 O ( 0.000000, 0.000000, 0.044704) 14 O ( 0.000000, 0.000000, -0.005008) 15 O ( 0.000000, 0.000000, 0.027049) 16 O ( 0.000000, 0.000000, -0.022331) 17 O ( 0.000000, 0.000000, -0.022435) 18 O ( 0.000000, 0.000000, -0.006049) 19 O ( 0.000000, 0.000000, 0.010900) 20 O ( 0.000000, 0.000000, -0.001038) 21 O ( 0.000000, 0.000000, -0.001326) 22 O ( 0.000000, 0.000000, -0.032403) 23 O ( 0.000000, 0.000000, 0.074925) 24 O ( 0.000000, 0.000000, -0.001437) 25 O ( 0.000000, 0.000000, -0.000758) 26 O ( 0.000000, 0.000000, 0.022950) 27 O ( 0.000000, 0.000000, 0.052072) 28 O ( 0.000000, 0.000000, 0.041163) 29 O ( 0.000000, 0.000000, -0.019268) 30 O ( 0.000000, 0.000000, 0.026198) 31 O ( 0.000000, 0.000000, -0.025772) 32 O ( 0.000000, 0.000000, -0.025813) 33 O ( 0.000000, 0.000000, -0.005804) 34 O ( 0.000000, 0.000000, 0.001871) 35 O ( 0.000000, 0.000000, -0.000651) 36 O ( 0.000000, 0.000000, -0.000803) 37 O ( 0.000000, 0.000000, 0.023834) 38 O ( 0.000000, 0.000000, 0.057770) 39 O ( 0.000000, 0.000000, 0.001506) 40 O ( 0.000000, 0.000000, 0.002235) 41 O ( 0.000000, 0.000000, 0.058594) 42 O ( 0.000000, 0.000000, 0.035151) 43 O ( 0.000000, 0.000000, 0.037435) 44 O ( 0.000000, 0.000000, 0.161445) 45 O ( 0.000000, 0.000000, 0.162064) 46 O ( 0.000000, 0.000000, 0.161719) 47 Ru ( 0.000000, 0.000000, -0.341383) 48 Ru ( 0.000000, 0.000000, 0.647365) 49 Ru ( 0.000000, 0.000000, -0.095409) 50 Ru ( 0.000000, 0.000000, 0.089398) 51 Ru ( 0.000000, 0.000000, -0.169924) 52 Ru ( 0.000000, 0.000000, 0.034830) 53 Ru ( 0.000000, 0.000000, -0.007874) 54 Ru ( 0.000000, 0.000000, 0.719494) 55 Ru ( 0.000000, 0.000000, -0.240136) 56 Ru ( 0.000000, 0.000000, 0.655894) 57 Ru ( 0.000000, 0.000000, -0.099701) 58 Ru ( 0.000000, 0.000000, 0.000170) 59 Ru ( 0.000000, 0.000000, -0.082015) 60 Ru ( 0.000000, 0.000000, -0.031871) 61 Ru ( 0.000000, 0.000000, -0.457126) 62 Ru ( 0.000000, 0.000000, -0.380192) 63 Ru ( 0.000000, 0.000000, 0.658599) 64 Ru ( 0.000000, 0.000000, -0.095246) 65 Ru ( 0.000000, 0.000000, 0.064443) 66 Ru ( 0.000000, 0.000000, 0.110425) 67 Ru ( 0.000000, 0.000000, -0.139014) 68 O ( 0.000000, 0.000000, -0.013276) 69 Ni ( 0.000000, 0.000000, 0.988664) 70 Ni ( 0.000000, 0.000000, 1.179686) 71 O ( 0.000000, 0.000000, 0.044288) 72 Ni ( 0.000000, 0.000000, 1.173080) 73 H ( 0.000000, 0.000000, -0.000668) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +391.289254 Potential: -544.534536 External: +0.000000 XC: -389.744564 Entropy (-ST): -0.361567 Local: +23.896152 -------------------------- Free energy: -519.455260 Extrapolated: -519.274477 Dipole-layer corrected work functions: 5.626412, 6.065008 eV Spin contamination: 2.787455 electrons Fermi level: -5.84571 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.05856 0.32868 -5.80868 0.10763 0 338 -6.03674 0.32618 -5.75937 0.05033 0 339 -5.95604 0.30028 -5.69501 0.01560 0 340 -5.92349 0.27524 -5.69413 0.01534 1 337 -6.05073 0.32790 -5.79151 0.08426 1 338 -5.97529 0.31011 -5.73448 0.03252 1 339 -5.95085 0.29706 -5.68872 0.01383 1 340 -5.91237 0.26379 -5.61183 0.00307 No gap Forces in eV/Ang: 0 O 0.00116 0.00080 -0.31244 1 O 0.00003 0.00004 0.36463 2 O -0.47784 -0.00979 -0.67308 3 O 0.47682 -0.01100 -0.67235 4 O -0.00073 0.00974 0.04268 5 O -0.00136 -0.01242 0.54261 6 O 0.01139 0.02720 -0.08148 7 O -0.01007 0.02842 -0.08223 8 O 0.00061 0.00261 -0.02064 9 O -0.00192 0.01480 -0.01583 10 O -0.00125 0.00810 0.00700 11 O -0.00076 0.00880 0.00628 12 O -0.00194 -0.03399 0.05003 13 O 0.00293 -0.00250 0.00478 14 O -0.00055 0.00454 -0.29983 15 O -0.00048 0.02167 0.36376 16 O -0.48343 0.00625 -0.66934 17 O 0.48319 0.00664 -0.66885 18 O -0.00077 0.00764 -0.01210 19 O -0.00186 0.02822 0.22940 20 O -0.05766 0.00999 -0.07845 21 O 0.05646 0.00989 -0.07749 22 O -0.00504 -0.02636 0.01530 23 O -0.00221 0.02749 0.03674 24 O 0.02225 0.00268 0.00289 25 O -0.02018 -0.00032 0.00337 26 O -0.00749 -0.01783 0.01056 27 O -0.03373 0.00700 0.01985 28 O 0.03104 0.02359 0.00602 29 O -0.00187 0.00053 -0.32056 30 O -0.00023 -0.01118 0.32883 31 O -0.45870 0.00691 -0.67154 32 O 0.45906 0.00606 -0.67157 33 O -0.00049 -0.00350 0.00942 34 O -0.00370 0.02561 0.60165 35 O 0.02224 -0.01921 -0.09466 36 O -0.02215 -0.02006 -0.09587 37 O -0.00294 -0.03511 0.05167 38 O -0.00085 -0.02020 0.01347 39 O -0.00745 -0.00593 0.01305 40 O -0.00054 -0.00193 0.01105 41 O -0.14995 -0.01547 -0.10005 42 O 0.00725 -0.03384 0.00645 43 O -0.03003 -0.01867 0.00326 44 O -0.00024 -0.01186 1.64887 45 O -0.00007 0.00575 1.64692 46 O 0.00046 0.00235 1.64834 47 Ru 0.00014 0.01930 1.64864 48 Ru 0.00133 0.00240 -2.51790 49 Ru -0.00005 -0.00828 0.21943 50 Ru -0.00248 0.00317 -0.33897 51 Ru -0.00073 -0.00223 -0.00886 52 Ru -0.00118 -0.00974 0.00795 53 Ru -0.00390 0.02899 0.02287 54 Ru 0.00110 0.01960 -0.03756 55 Ru 0.00036 0.00259 1.69391 56 Ru -0.00071 0.00145 -2.49716 57 Ru 0.00186 -0.04094 0.38654 58 Ru 0.00453 0.04121 -0.24768 59 Ru 0.00005 0.01164 0.00505 60 Ru -0.00196 0.00582 0.01473 61 Ru 0.00166 0.02150 -0.01723 62 Ru -0.00009 -0.02293 1.64819 63 Ru -0.00018 -0.00951 -2.51797 64 Ru 0.00055 0.05023 0.43775 65 Ru 0.00151 -0.03542 -0.27004 66 Ru 0.00032 -0.00314 0.00217 67 Ru -0.00072 0.00635 0.00188 68 O -0.00518 -0.00782 -0.01826 69 Ni 0.00013 -0.01273 0.00444 70 Ni -0.00154 0.00871 -0.00015 71 O 0.00208 0.00444 0.00240 72 Ni -0.00051 -0.01900 -0.00170 73 H 0.09676 -0.00285 0.04732 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197748 0.001514 20.148927 ( 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 0.003649 0.102581 23.349169 ( 0.0000, 0.0000, 0.0000) 9 O 3.196730 0.005470 22.721464 ( 0.0000, 0.0000, 0.0000) 10 O 1.249068 1.570752 21.398154 ( 0.0000, 0.0000, 0.0000) 11 O 5.145962 1.570724 21.399143 ( 0.0000, 0.0000, 0.0000) 12 O 0.002564 0.098670 25.949536 ( 0.0000, 0.0000, 0.0000) 13 O 4.401681 1.490527 24.777141 ( 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 3.197948 3.116748 20.162715 ( 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 0.004904 3.073378 23.373245 ( 0.0000, 0.0000, 0.0000) 23 O 3.195949 3.105168 22.607607 ( 0.0000, 0.0000, 0.0000) 24 O 1.237379 4.668706 21.410900 ( 0.0000, 0.0000, 0.0000) 25 O 5.158035 4.668421 21.411974 ( 0.0000, 0.0000, 0.0000) 26 O -0.001461 3.050655 25.736698 ( 0.0000, 0.0000, 0.0000) 27 O 4.448383 4.674000 24.749238 ( 0.0000, 0.0000, 0.0000) 28 O 1.948384 4.679523 24.788079 ( 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 3.197936 6.226102 20.165592 ( 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 0.001549 6.131575 23.398252 ( 0.0000, 0.0000, 0.0000) 38 O 3.197026 6.239340 22.590340 ( 0.0000, 0.0000, 0.0000) 39 O 1.239119 7.786273 21.440103 ( 0.0000, 0.0000, 0.0000) 40 O 5.155989 7.786403 21.442265 ( 0.0000, 0.0000, 0.0000) 41 O -0.065438 6.151093 26.058677 ( 0.0000, 0.0000, 0.0000) 42 O 4.418112 7.779222 24.766977 ( 0.0000, 0.0000, 0.0000) 43 O 1.982774 7.766729 24.780119 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000275 0.022391 21.438564 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196814 1.522442 21.459586 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205918 -0.052767 25.122601 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007534 1.450250 24.745649 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000043 3.115389 21.415526 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197489 4.667817 21.421075 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.002932 4.643171 24.669625 ( 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 -0.000007 6.229017 21.454951 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197529 7.825310 21.466117 ( 0.0000, 0.0000, 0.0000) 68 O 3.200434 -0.033666 26.799812 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.205222 6.214441 24.561811 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.201274 3.120871 24.567478 ( 0.0000, 0.0000, 1.1000) 71 O 2.006795 1.496018 24.780262 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.004184 7.788590 24.752555 ( 0.0000, 0.0000, 1.1000) 73 H 0.730985 6.132076 26.622447 ( 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 17:04:27 -3.19 +inf -521.037821 3 1 +6.4337 iter: 2 17:05:22 -2.08 -1.98 -539.310486 4 1 +4.8001 iter: 3 17:06:17 -2.30 -1.49 -519.323241 3 1 +5.7938 iter: 4 17:07:12 -3.12 -2.70 -519.281403 3 1 +5.7639 iter: 5 17:08:07 -3.42 -3.06 -519.278644 3 1 +5.8264 iter: 6 17:09:02 -4.11 -3.33 -519.281089 3 1 +5.7883 iter: 7 17:09:57 -4.27 -3.25 -519.277204 2 1 +5.8636 iter: 8 17:10:52 -4.89 -3.45 -519.274938 2 1 +5.8539 iter: 9 17:11:47 -5.10 -3.62 -519.274812 2 1 +5.8544 iter: 10 17:12:42 -5.17 -3.69 -519.274438 2 1 +5.8309 iter: 11 17:13:37 -5.76 -3.76 -519.274963 2 1 +5.8437 iter: 12 17:14:33 -5.86 -3.76 -519.274487 2 1 +5.8298 iter: 13 17:15:28 -5.90 -3.91 -519.274522 2 1 +5.8199 iter: 14 17:16:23 -6.08 -4.00 -519.274539 2 1 +5.7994 iter: 15 17:17:18 -6.46 -4.00 -519.274863 2 1 +5.8031 Converged after 15 iterations. Dipole moment: (-57.421487, -57.244639, -0.140277) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.801906) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011892) 1 O ( 0.000000, 0.000000, 0.027911) 2 O ( 0.000000, 0.000000, -0.020083) 3 O ( 0.000000, 0.000000, -0.020103) 4 O ( 0.000000, 0.000000, -0.020679) 5 O ( 0.000000, 0.000000, 0.006413) 6 O ( 0.000000, 0.000000, -0.000822) 7 O ( 0.000000, 0.000000, -0.000999) 8 O ( 0.000000, 0.000000, 0.043392) 9 O ( 0.000000, 0.000000, -0.010151) 10 O ( 0.000000, 0.000000, -0.000877) 11 O ( 0.000000, 0.000000, -0.000754) 12 O ( 0.000000, 0.000000, 0.269501) 13 O ( 0.000000, 0.000000, 0.044969) 14 O ( 0.000000, 0.000000, -0.005048) 15 O ( 0.000000, 0.000000, 0.026811) 16 O ( 0.000000, 0.000000, -0.022037) 17 O ( 0.000000, 0.000000, -0.022143) 18 O ( 0.000000, 0.000000, -0.006028) 19 O ( 0.000000, 0.000000, 0.010979) 20 O ( 0.000000, 0.000000, -0.001024) 21 O ( 0.000000, 0.000000, -0.001312) 22 O ( 0.000000, 0.000000, -0.032486) 23 O ( 0.000000, 0.000000, 0.075112) 24 O ( 0.000000, 0.000000, -0.001480) 25 O ( 0.000000, 0.000000, -0.000817) 26 O ( 0.000000, 0.000000, 0.023268) 27 O ( 0.000000, 0.000000, 0.051821) 28 O ( 0.000000, 0.000000, 0.041454) 29 O ( 0.000000, 0.000000, -0.019222) 30 O ( 0.000000, 0.000000, 0.025781) 31 O ( 0.000000, 0.000000, -0.025733) 32 O ( 0.000000, 0.000000, -0.025777) 33 O ( 0.000000, 0.000000, -0.005745) 34 O ( 0.000000, 0.000000, 0.002064) 35 O ( 0.000000, 0.000000, -0.000712) 36 O ( 0.000000, 0.000000, -0.000865) 37 O ( 0.000000, 0.000000, 0.023462) 38 O ( 0.000000, 0.000000, 0.058019) 39 O ( 0.000000, 0.000000, 0.001780) 40 O ( 0.000000, 0.000000, 0.002504) 41 O ( 0.000000, 0.000000, 0.058667) 42 O ( 0.000000, 0.000000, 0.035496) 43 O ( 0.000000, 0.000000, 0.037703) 44 O ( 0.000000, 0.000000, 0.161959) 45 O ( 0.000000, 0.000000, 0.162377) 46 O ( 0.000000, 0.000000, 0.161867) 47 Ru ( 0.000000, 0.000000, -0.346154) 48 Ru ( 0.000000, 0.000000, 0.655132) 49 Ru ( 0.000000, 0.000000, -0.097090) 50 Ru ( 0.000000, 0.000000, 0.088971) 51 Ru ( 0.000000, 0.000000, -0.164395) 52 Ru ( 0.000000, 0.000000, 0.037883) 53 Ru ( 0.000000, 0.000000, -0.008284) 54 Ru ( 0.000000, 0.000000, 0.718677) 55 Ru ( 0.000000, 0.000000, -0.238151) 56 Ru ( 0.000000, 0.000000, 0.652480) 57 Ru ( 0.000000, 0.000000, -0.099065) 58 Ru ( 0.000000, 0.000000, 0.000962) 59 Ru ( 0.000000, 0.000000, -0.085782) 60 Ru ( 0.000000, 0.000000, -0.032603) 61 Ru ( 0.000000, 0.000000, -0.456926) 62 Ru ( 0.000000, 0.000000, -0.378215) 63 Ru ( 0.000000, 0.000000, 0.659411) 64 Ru ( 0.000000, 0.000000, -0.095196) 65 Ru ( 0.000000, 0.000000, 0.064206) 66 Ru ( 0.000000, 0.000000, 0.111042) 67 Ru ( 0.000000, 0.000000, -0.136221) 68 O ( 0.000000, 0.000000, -0.013816) 69 Ni ( 0.000000, 0.000000, 0.992224) 70 Ni ( 0.000000, 0.000000, 1.183656) 71 O ( 0.000000, 0.000000, 0.044700) 72 Ni ( 0.000000, 0.000000, 1.171293) 73 H ( 0.000000, 0.000000, -0.000701) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +391.598093 Potential: -544.885770 External: +0.000000 XC: -389.693881 Entropy (-ST): -0.360394 Local: +23.886892 -------------------------- Free energy: -519.455060 Extrapolated: -519.274863 Dipole-layer corrected work functions: 5.635547, 6.061134 eV Spin contamination: 2.783234 electrons Fermi level: -5.84834 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06336 0.32887 -5.81238 0.10919 0 338 -6.03815 0.32601 -5.76163 0.05001 0 339 -5.95939 0.30071 -5.69520 0.01489 0 340 -5.92485 0.27401 -5.69429 0.01463 1 337 -6.05571 0.32815 -5.79490 0.08521 1 338 -5.97817 0.31021 -5.73617 0.03197 1 339 -5.95442 0.29766 -5.68836 0.01306 1 340 -5.91688 0.26584 -5.61433 0.00306 No gap Forces in eV/Ang: 0 O 0.00102 0.00001 -0.33885 1 O -0.00003 0.00210 0.37716 2 O -0.48306 -0.00950 -0.68518 3 O 0.48206 -0.01069 -0.68446 4 O -0.00120 0.00844 0.03957 5 O -0.00170 -0.01220 0.53815 6 O 0.01083 0.02627 -0.09059 7 O -0.00957 0.02739 -0.09143 8 O -0.00014 0.01966 -0.00826 9 O -0.00241 0.01100 -0.01630 10 O 0.00202 0.00433 -0.00397 11 O -0.00496 0.00506 -0.00483 12 O -0.00154 -0.06430 0.06571 13 O -0.00567 -0.02166 0.00699 14 O -0.00065 0.00812 -0.32677 15 O -0.00048 0.01903 0.37082 16 O -0.48668 0.00736 -0.68093 17 O 0.48649 0.00773 -0.68044 18 O -0.00107 0.00591 -0.01155 19 O -0.00218 0.03130 0.22002 20 O -0.05725 0.01036 -0.08929 21 O 0.05613 0.01032 -0.08836 22 O -0.00441 -0.02632 -0.00314 23 O -0.00212 0.02626 0.03125 24 O 0.01096 0.00201 0.00140 25 O -0.01144 -0.00191 0.00158 26 O -0.00539 -0.01773 0.02628 27 O -0.02112 0.00257 0.03264 28 O 0.01581 0.02254 0.01837 29 O -0.00151 -0.00109 -0.34887 30 O -0.00023 -0.01088 0.33597 31 O -0.46181 0.00555 -0.68288 32 O 0.46216 0.00472 -0.68293 33 O -0.00050 -0.00046 0.00242 34 O -0.00413 0.02633 0.59938 35 O 0.02120 -0.01851 -0.10175 36 O -0.02117 -0.01935 -0.10302 37 O -0.00031 -0.03362 0.04570 38 O -0.00124 -0.02090 0.01301 39 O -0.00801 -0.00409 0.00885 40 O -0.00128 -0.00019 0.00566 41 O -0.08692 -0.01430 -0.05818 42 O 0.01061 -0.00564 -0.00071 43 O -0.03681 -0.00033 -0.00328 44 O -0.00021 -0.00794 1.63045 45 O -0.00010 0.00045 1.63112 46 O 0.00046 0.00370 1.63361 47 Ru 0.00018 0.01613 1.60668 48 Ru 0.00129 0.00032 -2.53048 49 Ru -0.00004 -0.00639 0.21734 50 Ru -0.00245 0.00183 -0.34976 51 Ru 0.00098 -0.01111 -0.02998 52 Ru -0.00177 0.03218 -0.01738 53 Ru -0.00527 0.01129 0.02802 54 Ru 0.00380 -0.00599 -0.06196 55 Ru 0.00035 0.00595 1.65317 56 Ru -0.00069 -0.00562 -2.50333 57 Ru 0.00194 -0.04006 0.37964 58 Ru 0.00448 0.04019 -0.25982 59 Ru 0.00134 0.03251 -0.00727 60 Ru -0.00135 0.00053 -0.01350 61 Ru 0.01394 -0.02186 -0.03068 62 Ru -0.00013 -0.02323 1.60729 63 Ru -0.00019 -0.00026 -2.52668 64 Ru 0.00054 0.04974 0.43199 65 Ru 0.00154 -0.03341 -0.28101 66 Ru 0.00073 -0.01973 -0.00044 67 Ru -0.00267 -0.01402 -0.02265 68 O -0.00590 -0.00963 -0.04115 69 Ni -0.00487 -0.00789 0.00986 70 Ni -0.00107 0.00931 0.01166 71 O 0.00861 -0.00987 0.00726 72 Ni -0.00147 -0.00651 -0.00617 73 H -0.00496 -0.00236 -0.03518 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197723 0.001778 20.150144 ( 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 0.003626 0.102865 23.347462 ( 0.0000, 0.0000, 0.0000) 9 O 3.196625 0.006084 22.720753 ( 0.0000, 0.0000, 0.0000) 10 O 1.248529 1.571498 21.398198 ( 0.0000, 0.0000, 0.0000) 11 O 5.146366 1.571552 21.399159 ( 0.0000, 0.0000, 0.0000) 12 O 0.002293 0.098291 25.950150 ( 0.0000, 0.0000, 0.0000) 13 O 4.401873 1.490543 24.777443 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197908 3.117168 20.162659 ( 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 0.004564 3.072200 23.372990 ( 0.0000, 0.0000, 0.0000) 23 O 3.195803 3.105810 22.608809 ( 0.0000, 0.0000, 0.0000) 24 O 1.238622 4.669057 21.410815 ( 0.0000, 0.0000, 0.0000) 25 O 5.156729 4.668655 21.411941 ( 0.0000, 0.0000, 0.0000) 26 O -0.001899 3.050132 25.735941 ( 0.0000, 0.0000, 0.0000) 27 O 4.448062 4.673846 24.751385 ( 0.0000, 0.0000, 0.0000) 28 O 1.948817 4.679792 24.789554 ( 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 3.197922 6.225936 20.165908 ( 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 0.001374 6.130452 23.400245 ( 0.0000, 0.0000, 0.0000) 38 O 3.196972 6.238924 22.590772 ( 0.0000, 0.0000, 0.0000) 39 O 1.238562 7.785998 21.440590 ( 0.0000, 0.0000, 0.0000) 40 O 5.156158 7.786201 21.442655 ( 0.0000, 0.0000, 0.0000) 41 O -0.065796 6.149825 26.059345 ( 0.0000, 0.0000, 0.0000) 42 O 4.419169 7.778826 24.767210 ( 0.0000, 0.0000, 0.0000) 43 O 1.981019 7.766706 24.780166 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000358 0.022330 21.438114 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196777 1.522832 21.459568 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205711 -0.052277 25.123075 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007513 1.450678 24.744389 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000051 3.115920 21.415572 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197424 4.667825 21.421122 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.002732 4.643732 24.669406 ( 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 -0.000014 6.228783 21.454839 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197461 7.825057 21.465832 ( 0.0000, 0.0000, 0.0000) 68 O 3.200165 -0.034134 26.799700 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.205095 6.214217 24.562496 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.201049 3.121187 24.567983 ( 0.0000, 0.0000, 1.1000) 71 O 2.006690 1.496730 24.780377 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.004209 7.788320 24.753002 ( 0.0000, 0.0000, 1.1000) 73 H 0.733506 6.132110 26.622739 ( 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 17:19:42 -3.12 +inf -521.484329 3 1 +3.3035 iter: 2 17:20:37 -2.07 -1.95 -542.699272 3 1 +1.1603 iter: 3 17:21:32 -2.29 -1.43 -519.222019 4 1 +4.2619 iter: 4 17:22:27 -3.22 -2.67 -519.198144 2 1 +4.7303 iter: 5 17:23:22 -3.72 -2.89 -519.204708 2 1 +4.9166 iter: 6 17:24:17 -3.75 -3.03 -519.273036 3 1 +5.6896 iter: 7 17:25:12 -3.86 -2.97 -519.270913 2 1 +5.7907 iter: 8 17:26:07 -3.97 -3.25 -519.274674 2 1 +5.9016 iter: 9 17:27:02 -4.25 -3.35 -519.272496 3 1 +5.8757 iter: 10 17:27:58 -5.12 -3.54 -519.273737 2 1 +5.9013 iter: 11 17:28:53 -5.27 -3.49 -519.271972 2 1 +5.8723 iter: 12 17:29:48 -5.42 -3.76 -519.271961 2 1 +5.8584 iter: 13 17:30:43 -5.41 -3.87 -519.272502 2 1 +5.8222 iter: 14 17:31:38 -5.39 -3.94 -519.273827 2 1 +5.8099 iter: 15 17:32:33 -6.19 -3.85 -519.272839 2 1 +5.8113 iter: 16 17:33:28 -6.46 -4.02 -519.273051 2 1 +5.8045 Converged after 16 iterations. Dipole moment: (-57.334068, -57.297382, -0.143258) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.815076) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.010698) 1 O ( 0.000000, 0.000000, 0.028229) 2 O ( 0.000000, 0.000000, -0.018537) 3 O ( 0.000000, 0.000000, -0.018562) 4 O ( 0.000000, 0.000000, -0.020772) 5 O ( 0.000000, 0.000000, 0.005726) 6 O ( 0.000000, 0.000000, -0.000632) 7 O ( 0.000000, 0.000000, -0.000804) 8 O ( 0.000000, 0.000000, 0.043708) 9 O ( 0.000000, 0.000000, -0.011292) 10 O ( 0.000000, 0.000000, -0.000675) 11 O ( 0.000000, 0.000000, -0.000572) 12 O ( 0.000000, 0.000000, 0.269040) 13 O ( 0.000000, 0.000000, 0.044335) 14 O ( 0.000000, 0.000000, -0.004578) 15 O ( 0.000000, 0.000000, 0.027153) 16 O ( 0.000000, 0.000000, -0.020700) 17 O ( 0.000000, 0.000000, -0.020808) 18 O ( 0.000000, 0.000000, -0.006182) 19 O ( 0.000000, 0.000000, 0.010248) 20 O ( 0.000000, 0.000000, -0.000830) 21 O ( 0.000000, 0.000000, -0.001112) 22 O ( 0.000000, 0.000000, -0.032153) 23 O ( 0.000000, 0.000000, 0.074587) 24 O ( 0.000000, 0.000000, -0.001217) 25 O ( 0.000000, 0.000000, -0.000587) 26 O ( 0.000000, 0.000000, 0.022159) 27 O ( 0.000000, 0.000000, 0.048988) 28 O ( 0.000000, 0.000000, 0.039313) 29 O ( 0.000000, 0.000000, -0.018050) 30 O ( 0.000000, 0.000000, 0.026164) 31 O ( 0.000000, 0.000000, -0.023980) 32 O ( 0.000000, 0.000000, -0.024025) 33 O ( 0.000000, 0.000000, -0.005859) 34 O ( 0.000000, 0.000000, 0.001356) 35 O ( 0.000000, 0.000000, -0.000505) 36 O ( 0.000000, 0.000000, -0.000653) 37 O ( 0.000000, 0.000000, 0.023667) 38 O ( 0.000000, 0.000000, 0.057358) 39 O ( 0.000000, 0.000000, 0.001977) 40 O ( 0.000000, 0.000000, 0.002688) 41 O ( 0.000000, 0.000000, 0.058935) 42 O ( 0.000000, 0.000000, 0.035405) 43 O ( 0.000000, 0.000000, 0.037548) 44 O ( 0.000000, 0.000000, 0.160185) 45 O ( 0.000000, 0.000000, 0.161237) 46 O ( 0.000000, 0.000000, 0.160876) 47 Ru ( 0.000000, 0.000000, -0.319474) 48 Ru ( 0.000000, 0.000000, 0.642962) 49 Ru ( 0.000000, 0.000000, -0.088633) 50 Ru ( 0.000000, 0.000000, 0.081431) 51 Ru ( 0.000000, 0.000000, -0.156688) 52 Ru ( 0.000000, 0.000000, 0.027470) 53 Ru ( 0.000000, 0.000000, -0.007802) 54 Ru ( 0.000000, 0.000000, 0.712526) 55 Ru ( 0.000000, 0.000000, -0.222965) 56 Ru ( 0.000000, 0.000000, 0.646920) 57 Ru ( 0.000000, 0.000000, -0.093642) 58 Ru ( 0.000000, 0.000000, -0.001670) 59 Ru ( 0.000000, 0.000000, -0.080129) 60 Ru ( 0.000000, 0.000000, -0.030885) 61 Ru ( 0.000000, 0.000000, -0.468367) 62 Ru ( 0.000000, 0.000000, -0.356328) 63 Ru ( 0.000000, 0.000000, 0.648447) 64 Ru ( 0.000000, 0.000000, -0.090235) 65 Ru ( 0.000000, 0.000000, 0.058489) 66 Ru ( 0.000000, 0.000000, 0.112018) 67 Ru ( 0.000000, 0.000000, -0.142790) 68 O ( 0.000000, 0.000000, -0.013772) 69 Ni ( 0.000000, 0.000000, 0.988900) 70 Ni ( 0.000000, 0.000000, 1.179980) 71 O ( 0.000000, 0.000000, 0.044131) 72 Ni ( 0.000000, 0.000000, 1.170402) 73 H ( 0.000000, 0.000000, -0.000740) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +390.905953 Potential: -544.284908 External: +0.000000 XC: -389.606659 Entropy (-ST): -0.361975 Local: +23.893551 -------------------------- Free energy: -519.454039 Extrapolated: -519.273051 Dipole-layer corrected work functions: 5.630245, 6.064878 eV Spin contamination: 2.687073 electrons Fermi level: -5.84756 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06121 0.32875 -5.81284 0.11101 0 338 -6.03963 0.32633 -5.76319 0.05204 0 339 -5.95944 0.30119 -5.69621 0.01541 0 340 -5.92702 0.27684 -5.69454 0.01492 1 337 -6.05413 0.32806 -5.79582 0.08738 1 338 -5.97809 0.31051 -5.73625 0.03247 1 339 -5.95334 0.29747 -5.68899 0.01342 1 340 -5.91525 0.26491 -5.61249 0.00300 No gap Forces in eV/Ang: 0 O 0.00105 0.00042 -0.31250 1 O 0.00001 0.00177 0.37866 2 O -0.47731 -0.00942 -0.67817 3 O 0.47630 -0.01058 -0.67747 4 O -0.00174 0.00018 0.02269 5 O -0.00196 -0.01303 0.54854 6 O 0.00835 0.02587 -0.08090 7 O -0.00710 0.02703 -0.08190 8 O 0.00304 0.05827 0.03622 9 O -0.00335 -0.00496 0.00739 10 O 0.01794 -0.00653 -0.00736 11 O -0.02413 -0.00650 -0.00843 12 O -0.00021 -0.06225 0.05414 13 O -0.00458 -0.02401 0.00369 14 O -0.00058 0.00824 -0.29926 15 O -0.00050 0.01755 0.37453 16 O -0.48355 0.00601 -0.67372 17 O 0.48332 0.00641 -0.67327 18 O -0.00155 -0.01094 0.00510 19 O -0.00169 0.03650 0.22660 20 O -0.05863 0.01067 -0.08053 21 O 0.05747 0.01062 -0.07974 22 O -0.00095 0.00743 0.01358 23 O -0.00206 0.01261 0.01632 24 O -0.03603 -0.00365 0.01417 25 O 0.03137 -0.00645 0.01505 26 O -0.00586 0.01101 0.02432 27 O -0.04389 -0.01021 0.02790 28 O 0.02080 0.02867 0.01102 29 O -0.00171 -0.00097 -0.32139 30 O -0.00030 -0.00939 0.33999 31 O -0.45968 0.00685 -0.67557 32 O 0.46002 0.00603 -0.67560 33 O -0.00084 0.01536 0.00199 34 O -0.00390 0.02622 0.60268 35 O 0.01829 -0.01796 -0.09228 36 O -0.01826 -0.01880 -0.09362 37 O 0.00067 -0.02671 0.00150 38 O -0.00075 -0.01436 0.02115 39 O -0.00306 0.00163 0.01174 40 O -0.00528 0.00393 0.00782 41 O 0.02794 -0.00090 0.04213 42 O -0.02921 0.00549 0.00673 43 O -0.00238 0.00270 0.00624 44 O -0.00016 -0.00868 1.60339 45 O -0.00003 0.00115 1.60313 46 O 0.00043 0.00370 1.60354 47 Ru 0.00017 0.01517 1.64722 48 Ru 0.00126 0.00205 -2.51932 49 Ru -0.00006 -0.00547 0.22674 50 Ru -0.00236 0.00472 -0.33409 51 Ru 0.00006 -0.00141 -0.02229 52 Ru -0.00117 0.04049 0.00672 53 Ru 0.00080 -0.01196 0.01351 54 Ru -0.00174 -0.04177 -0.03325 55 Ru 0.00032 0.00769 1.69342 56 Ru -0.00068 -0.00255 -2.49655 57 Ru 0.00190 -0.03880 0.38278 58 Ru 0.00442 0.03761 -0.24760 59 Ru -0.00080 0.02653 -0.00638 60 Ru 0.00103 -0.00015 0.01588 61 Ru 0.00324 -0.04303 0.00365 62 Ru -0.00010 -0.02393 1.65172 63 Ru -0.00019 -0.00510 -2.51743 64 Ru 0.00061 0.04858 0.43534 65 Ru 0.00148 -0.03503 -0.26662 66 Ru -0.00328 -0.01625 0.01657 67 Ru -0.00241 -0.01183 0.00752 68 O -0.00537 -0.00865 -0.04408 69 Ni -0.00344 -0.00750 0.00084 70 Ni 0.00532 0.01525 0.00970 71 O -0.00102 -0.01874 0.00534 72 Ni -0.00821 0.00005 -0.00534 73 H -0.08483 -0.00327 -0.09655 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197691 0.001785 20.150467 ( 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 0.003663 0.103904 23.347726 ( 0.0000, 0.0000, 0.0000) 9 O 3.196563 0.006011 22.720945 ( 0.0000, 0.0000, 0.0000) 10 O 1.248675 1.571593 21.398116 ( 0.0000, 0.0000, 0.0000) 11 O 5.146107 1.571684 21.399044 ( 0.0000, 0.0000, 0.0000) 12 O 0.002140 0.097264 25.951395 ( 0.0000, 0.0000, 0.0000) 13 O 4.401778 1.490256 24.777521 ( 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 3.197871 3.117060 20.162882 ( 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 0.004464 3.072524 23.372906 ( 0.0000, 0.0000, 0.0000) 23 O 3.195733 3.105932 22.609176 ( 0.0000, 0.0000, 0.0000) 24 O 1.238477 4.669060 21.410887 ( 0.0000, 0.0000, 0.0000) 25 O 5.156776 4.668623 21.412028 ( 0.0000, 0.0000, 0.0000) 26 O -0.002110 3.050438 25.736045 ( 0.0000, 0.0000, 0.0000) 27 O 4.447515 4.673722 24.752456 ( 0.0000, 0.0000, 0.0000) 28 O 1.948969 4.680238 24.790271 ( 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 3.197910 6.226061 20.166071 ( 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 0.001351 6.129899 23.400326 ( 0.0000, 0.0000, 0.0000) 38 O 3.196960 6.238760 22.591286 ( 0.0000, 0.0000, 0.0000) 39 O 1.238375 7.785984 21.440874 ( 0.0000, 0.0000, 0.0000) 40 O 5.156162 7.786180 21.442856 ( 0.0000, 0.0000, 0.0000) 41 O -0.066185 6.149574 26.059757 ( 0.0000, 0.0000, 0.0000) 42 O 4.418764 7.778997 24.767439 ( 0.0000, 0.0000, 0.0000) 43 O 1.980911 7.766761 24.780321 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000383 0.022316 21.437640 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196759 1.523514 21.459625 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205513 -0.052270 25.123451 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007576 1.450320 24.743297 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000049 3.116595 21.415536 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197421 4.667781 21.421374 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.002587 4.643338 24.669134 ( 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 -0.000051 6.228360 21.455076 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197408 7.824776 21.465834 ( 0.0000, 0.0000, 0.0000) 68 O 3.200056 -0.034477 26.798849 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.204978 6.214051 24.562667 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.201034 3.121523 24.568194 ( 0.0000, 0.0000, 1.1000) 71 O 2.006668 1.496686 24.780421 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.004172 7.788276 24.752808 ( 0.0000, 0.0000, 1.1000) 73 H 0.733345 6.132080 26.621774 ( 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 17:35:52 -3.97 +inf -519.449787 3 1 +6.0374 iter: 2 17:36:47 -3.19 -2.52 -520.596749 3 1 +3.7861 iter: 3 17:37:42 -3.32 -2.06 -519.274411 3 1 +5.7494 iter: 4 17:38:37 -4.19 -3.51 -519.274400 3 1 +5.7377 iter: 5 17:39:32 -4.56 -3.66 -519.274177 3 1 +5.7313 iter: 6 17:40:27 -5.32 -3.79 -519.273252 2 1 +5.7096 iter: 7 17:41:21 -5.49 -3.95 -519.273875 2 1 +5.7223 iter: 8 17:42:16 -6.05 -3.95 -519.273644 2 1 +5.7137 iter: 9 17:43:11 -6.40 -4.19 -519.273729 2 1 +5.7116 Converged after 9 iterations. Dipole moment: (-57.285364, -57.259742, -0.144282) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.717553) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011431) 1 O ( 0.000000, 0.000000, 0.027588) 2 O ( 0.000000, 0.000000, -0.020138) 3 O ( 0.000000, 0.000000, -0.020165) 4 O ( 0.000000, 0.000000, -0.020367) 5 O ( 0.000000, 0.000000, 0.006022) 6 O ( 0.000000, 0.000000, -0.000894) 7 O ( 0.000000, 0.000000, -0.001051) 8 O ( 0.000000, 0.000000, 0.043562) 9 O ( 0.000000, 0.000000, -0.011208) 10 O ( 0.000000, 0.000000, -0.000875) 11 O ( 0.000000, 0.000000, -0.000771) 12 O ( 0.000000, 0.000000, 0.269862) 13 O ( 0.000000, 0.000000, 0.044125) 14 O ( 0.000000, 0.000000, -0.005172) 15 O ( 0.000000, 0.000000, 0.026482) 16 O ( 0.000000, 0.000000, -0.022340) 17 O ( 0.000000, 0.000000, -0.022451) 18 O ( 0.000000, 0.000000, -0.005987) 19 O ( 0.000000, 0.000000, 0.010587) 20 O ( 0.000000, 0.000000, -0.000978) 21 O ( 0.000000, 0.000000, -0.001259) 22 O ( 0.000000, 0.000000, -0.032368) 23 O ( 0.000000, 0.000000, 0.074423) 24 O ( 0.000000, 0.000000, -0.001516) 25 O ( 0.000000, 0.000000, -0.000921) 26 O ( 0.000000, 0.000000, 0.023459) 27 O ( 0.000000, 0.000000, 0.044964) 28 O ( 0.000000, 0.000000, 0.036224) 29 O ( 0.000000, 0.000000, -0.019007) 30 O ( 0.000000, 0.000000, 0.025509) 31 O ( 0.000000, 0.000000, -0.026017) 32 O ( 0.000000, 0.000000, -0.026073) 33 O ( 0.000000, 0.000000, -0.005695) 34 O ( 0.000000, 0.000000, 0.001885) 35 O ( 0.000000, 0.000000, -0.000740) 36 O ( 0.000000, 0.000000, -0.000878) 37 O ( 0.000000, 0.000000, 0.023064) 38 O ( 0.000000, 0.000000, 0.057263) 39 O ( 0.000000, 0.000000, 0.001920) 40 O ( 0.000000, 0.000000, 0.002629) 41 O ( 0.000000, 0.000000, 0.059218) 42 O ( 0.000000, 0.000000, 0.035099) 43 O ( 0.000000, 0.000000, 0.037217) 44 O ( 0.000000, 0.000000, 0.161675) 45 O ( 0.000000, 0.000000, 0.162323) 46 O ( 0.000000, 0.000000, 0.162405) 47 Ru ( 0.000000, 0.000000, -0.344735) 48 Ru ( 0.000000, 0.000000, 0.649488) 49 Ru ( 0.000000, 0.000000, -0.093027) 50 Ru ( 0.000000, 0.000000, 0.085393) 51 Ru ( 0.000000, 0.000000, -0.162948) 52 Ru ( 0.000000, 0.000000, 0.033596) 53 Ru ( 0.000000, 0.000000, -0.007628) 54 Ru ( 0.000000, 0.000000, 0.725695) 55 Ru ( 0.000000, 0.000000, -0.238312) 56 Ru ( 0.000000, 0.000000, 0.652531) 57 Ru ( 0.000000, 0.000000, -0.097301) 58 Ru ( 0.000000, 0.000000, 0.000911) 59 Ru ( 0.000000, 0.000000, -0.088402) 60 Ru ( 0.000000, 0.000000, -0.031810) 61 Ru ( 0.000000, 0.000000, -0.488802) 62 Ru ( 0.000000, 0.000000, -0.384148) 63 Ru ( 0.000000, 0.000000, 0.657189) 64 Ru ( 0.000000, 0.000000, -0.094362) 65 Ru ( 0.000000, 0.000000, 0.063322) 66 Ru ( 0.000000, 0.000000, 0.111996) 67 Ru ( 0.000000, 0.000000, -0.141770) 68 O ( 0.000000, 0.000000, -0.013727) 69 Ni ( 0.000000, 0.000000, 0.983457) 70 Ni ( 0.000000, 0.000000, 1.177649) 71 O ( 0.000000, 0.000000, 0.043871) 72 Ni ( 0.000000, 0.000000, 1.171036) 73 H ( 0.000000, 0.000000, -0.000767) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +390.565712 Potential: -543.956374 External: +0.000000 XC: -389.615262 Entropy (-ST): -0.361668 Local: +23.913029 -------------------------- Free energy: -519.454562 Extrapolated: -519.273729 Dipole-layer corrected work functions: 5.630793, 6.068532 eV Spin contamination: 2.825314 electrons Fermi level: -5.84966 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06127 0.32856 -5.81667 0.11360 0 338 -6.03857 0.32588 -5.76590 0.05258 0 339 -5.96068 0.30069 -5.69884 0.01556 0 340 -5.92675 0.27457 -5.69810 0.01535 1 337 -6.05618 0.32806 -5.80125 0.09175 1 338 -5.97836 0.30972 -5.73948 0.03314 1 339 -5.95421 0.29667 -5.69218 0.01370 1 340 -5.91530 0.26265 -5.61629 0.00310 No gap Forces in eV/Ang: 0 O 0.00124 -0.00018 -0.32543 1 O 0.00005 0.00311 0.36342 2 O -0.47919 -0.00936 -0.68574 3 O 0.47815 -0.01057 -0.68500 4 O -0.00191 -0.01302 -0.02312 5 O -0.00188 -0.01226 0.55296 6 O 0.01047 0.02519 -0.08793 7 O -0.00918 0.02639 -0.08894 8 O 0.00383 0.07562 0.12577 9 O -0.00239 -0.03581 0.03596 10 O 0.04339 -0.03562 -0.01296 11 O -0.04959 -0.03687 -0.01410 12 O 0.00520 -0.04125 0.02068 13 O -0.03213 -0.02240 0.00280 14 O -0.00060 0.00752 -0.31442 15 O -0.00045 0.01726 0.36435 16 O -0.48343 0.00635 -0.68108 17 O 0.48322 0.00674 -0.68057 18 O -0.00155 -0.03129 0.01259 19 O -0.00175 0.03859 0.22440 20 O -0.05577 0.01133 -0.08722 21 O 0.05465 0.01121 -0.08643 22 O 0.00333 0.08441 0.02273 23 O -0.00071 -0.01146 -0.02070 24 O -0.08797 -0.01694 0.01207 25 O 0.08061 -0.01523 0.01238 26 O -0.00134 0.07010 0.04869 27 O -0.06647 -0.01652 0.01296 28 O 0.02144 0.03452 0.00433 29 O -0.00166 0.00062 -0.33397 30 O -0.00022 -0.01013 0.32790 31 O -0.45741 0.00644 -0.68324 32 O 0.45774 0.00562 -0.68326 33 O -0.00113 0.02391 -0.00881 34 O -0.00383 0.02418 0.58293 35 O 0.02102 -0.01746 -0.09890 36 O -0.02090 -0.01835 -0.10019 37 O 0.00226 0.01584 -0.09565 38 O -0.00049 -0.00027 0.02636 39 O 0.01579 0.01222 0.00544 40 O -0.01431 0.01030 0.00207 41 O 0.11079 0.03301 0.11621 42 O -0.10138 0.02302 0.00525 43 O 0.08134 0.00317 0.00600 44 O -0.00022 -0.00821 1.65048 45 O -0.00007 0.00075 1.64936 46 O 0.00046 0.00361 1.65041 47 Ru 0.00011 0.01531 1.62807 48 Ru 0.00128 0.00159 -2.53015 49 Ru -0.00020 -0.00567 0.23705 50 Ru -0.00232 0.00413 -0.34811 51 Ru -0.00140 0.00304 -0.02889 52 Ru -0.00146 0.03577 -0.00093 53 Ru 0.00334 -0.01834 -0.03449 54 Ru -0.00344 -0.06463 -0.01452 55 Ru 0.00033 0.00746 1.67474 56 Ru -0.00076 -0.00481 -2.50632 57 Ru 0.00179 -0.03987 0.38140 58 Ru 0.00449 0.03966 -0.26391 59 Ru -0.00135 0.02421 -0.01080 60 Ru 0.00067 -0.00146 0.01154 61 Ru 0.00388 -0.04189 0.01379 62 Ru -0.00008 -0.02384 1.62978 63 Ru -0.00017 -0.00231 -2.52861 64 Ru 0.00050 0.04870 0.43633 65 Ru 0.00139 -0.03702 -0.28270 66 Ru -0.00412 -0.01170 0.01690 67 Ru -0.00373 -0.00702 0.00886 68 O -0.00411 -0.00188 -0.02126 69 Ni -0.00546 0.00219 -0.00363 70 Ni 0.00735 0.01019 0.00190 71 O 0.01061 -0.03794 0.00817 72 Ni -0.01085 0.00892 0.00462 73 H -0.07810 -0.00419 -0.08361 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196926 0.001515 20.156426 ( 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 0.004625 0.129319 23.357398 ( 0.0000, 0.0000, 0.0000) 9 O 3.195187 0.003027 22.726905 ( 0.0000, 0.0000, 0.0000) 10 O 1.253315 1.572587 21.395954 ( 0.0000, 0.0000, 0.0000) 11 O 5.138871 1.573451 21.396087 ( 0.0000, 0.0000, 0.0000) 12 O -0.001211 0.071799 25.982058 ( 0.0000, 0.0000, 0.0000) 13 O 4.398714 1.482932 24.779022 ( 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 3.197009 3.113636 20.168383 ( 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 0.002453 3.083197 23.370927 ( 0.0000, 0.0000, 0.0000) 23 O 3.194199 3.107944 22.616302 ( 0.0000, 0.0000, 0.0000) 24 O 1.233008 4.668505 21.412639 ( 0.0000, 0.0000, 0.0000) 25 O 5.159893 4.667382 21.414047 ( 0.0000, 0.0000, 0.0000) 26 O -0.006646 3.059331 25.740342 ( 0.0000, 0.0000, 0.0000) 27 O 4.434255 4.671000 24.775904 ( 0.0000, 0.0000, 0.0000) 28 O 1.952020 4.691192 24.805920 ( 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 3.197622 6.229318 20.169537 ( 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 0.001076 6.118093 23.398583 ( 0.0000, 0.0000, 0.0000) 38 O 3.196741 6.235291 22.603489 ( 0.0000, 0.0000, 0.0000) 39 O 1.234732 7.786135 21.447172 ( 0.0000, 0.0000, 0.0000) 40 O 5.155915 7.786014 21.447182 ( 0.0000, 0.0000, 0.0000) 41 O -0.075934 6.145565 26.068513 ( 0.0000, 0.0000, 0.0000) 42 O 4.406494 7.784156 24.772709 ( 0.0000, 0.0000, 0.0000) 43 O 1.981487 7.768215 24.784002 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000864 0.021904 21.426043 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196333 1.540086 21.460449 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200649 -0.052584 25.131855 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009376 1.441153 24.717089 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000053 3.132961 21.414434 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197378 4.666551 21.427022 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.001019 4.632779 24.661878 ( 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 -0.000909 6.217984 21.460963 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196147 7.817965 21.465716 ( 0.0000, 0.0000, 0.0000) 68 O 3.197700 -0.042267 26.777903 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.202166 6.210376 24.565942 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.200972 3.129419 24.572611 ( 0.0000, 0.0000, 1.1000) 71 O 2.006608 1.494299 24.781470 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.003333 7.787606 24.747004 ( 0.0000, 0.0000, 1.1000) 73 H 0.725912 6.131260 26.597568 ( 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 17:45:35 -1.59 +inf -520.050143 4 1 +5.1386 iter: 2 17:46:30 -2.17 -2.22 -523.998986 4 1 +4.8730 iter: 3 17:47:25 -2.76 -1.75 -519.366593 3 1 +5.5713 iter: 4 17:48:20 -3.22 -2.56 -519.299358 3 1 +5.6025 iter: 5 17:49:16 -3.30 -2.67 -519.223379 4 1 +5.6381 iter: 6 17:50:11 -3.31 -2.79 -519.221771 3 1 +5.4361 iter: 7 17:51:06 -3.98 -2.74 -519.205601 2 1 +5.6111 iter: 8 17:52:01 -4.34 -2.89 -519.194149 3 1 +5.5639 iter: 9 17:52:56 -4.53 -3.04 -519.191495 3 1 +5.5503 iter: 10 17:53:51 -4.50 -3.10 -519.190238 3 1 +5.5079 iter: 11 17:54:46 -4.74 -3.04 -519.203256 3 1 +5.6031 iter: 12 17:55:41 -4.49 -2.93 -519.185087 3 1 +5.5287 iter: 13 17:56:36 -4.18 -3.20 -519.183016 3 1 +5.5238 iter: 14 17:57:31 -4.26 -3.30 -519.181812 3 1 +5.5159 iter: 15 17:58:26 -4.48 -3.38 -519.186965 3 1 +5.5597 iter: 16 17:59:21 -4.85 -3.23 -519.180832 2 1 +5.5078 iter: 17 18:00:16 -5.19 -3.49 -519.180952 2 1 +5.5196 iter: 18 18:01:12 -5.34 -3.65 -519.180996 2 1 +5.5189 iter: 19 18:02:07 -5.57 -3.71 -519.181544 2 1 +5.5146 iter: 20 18:03:02 -5.86 -3.72 -519.181108 2 1 +5.4915 iter: 21 18:03:57 -6.19 -3.68 -519.181365 2 1 +5.5010 iter: 22 18:04:52 -6.14 -3.81 -519.181278 2 1 +5.4953 iter: 23 18:05:47 -6.32 -3.86 -519.181321 2 1 +5.4945 iter: 24 18:06:42 -6.44 -3.88 -519.181020 2 1 +5.4857 iter: 25 18:07:38 -6.41 -3.77 -519.181355 2 1 +5.4927 iter: 26 18:08:33 -6.33 -3.94 -519.181187 2 1 +5.4890 iter: 27 18:09:28 -5.96 -4.03 -519.181172 2 1 +5.4854 iter: 28 18:10:23 -6.03 -4.11 -519.180960 2 1 +5.4791 Converged after 28 iterations. Dipole moment: (-56.342507, -55.782808, -0.166432) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.485475) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.010176) 1 O ( 0.000000, 0.000000, 0.028006) 2 O ( 0.000000, 0.000000, -0.020373) 3 O ( 0.000000, 0.000000, -0.020410) 4 O ( 0.000000, 0.000000, -0.018782) 5 O ( 0.000000, 0.000000, 0.005332) 6 O ( 0.000000, 0.000000, -0.001178) 7 O ( 0.000000, 0.000000, -0.001374) 8 O ( 0.000000, 0.000000, 0.049978) 9 O ( 0.000000, 0.000000, -0.014571) 10 O ( 0.000000, 0.000000, -0.001929) 11 O ( 0.000000, 0.000000, -0.001729) 12 O ( 0.000000, 0.000000, 0.295115) 13 O ( 0.000000, 0.000000, 0.037117) 14 O ( 0.000000, 0.000000, -0.005504) 15 O ( 0.000000, 0.000000, 0.026986) 16 O ( 0.000000, 0.000000, -0.023215) 17 O ( 0.000000, 0.000000, -0.023327) 18 O ( 0.000000, 0.000000, -0.006866) 19 O ( 0.000000, 0.000000, 0.010354) 20 O ( 0.000000, 0.000000, -0.000897) 21 O ( 0.000000, 0.000000, -0.001158) 22 O ( 0.000000, 0.000000, -0.032588) 23 O ( 0.000000, 0.000000, 0.070680) 24 O ( 0.000000, 0.000000, -0.002463) 25 O ( 0.000000, 0.000000, -0.001995) 26 O ( 0.000000, 0.000000, 0.012746) 27 O ( 0.000000, 0.000000, 0.034280) 28 O ( 0.000000, 0.000000, 0.023538) 29 O ( 0.000000, 0.000000, -0.018864) 30 O ( 0.000000, 0.000000, 0.025813) 31 O ( 0.000000, 0.000000, -0.026286) 32 O ( 0.000000, 0.000000, -0.026360) 33 O ( 0.000000, 0.000000, -0.006174) 34 O ( 0.000000, 0.000000, 0.001535) 35 O ( 0.000000, 0.000000, -0.000810) 36 O ( 0.000000, 0.000000, -0.000912) 37 O ( 0.000000, 0.000000, 0.018000) 38 O ( 0.000000, 0.000000, 0.052672) 39 O ( 0.000000, 0.000000, 0.000589) 40 O ( 0.000000, 0.000000, 0.001440) 41 O ( 0.000000, 0.000000, 0.066944) 42 O ( 0.000000, 0.000000, 0.028497) 43 O ( 0.000000, 0.000000, 0.030977) 44 O ( 0.000000, 0.000000, 0.161638) 45 O ( 0.000000, 0.000000, 0.161746) 46 O ( 0.000000, 0.000000, 0.163144) 47 Ru ( 0.000000, 0.000000, -0.338997) 48 Ru ( 0.000000, 0.000000, 0.649858) 49 Ru ( 0.000000, 0.000000, -0.094788) 50 Ru ( 0.000000, 0.000000, 0.084687) 51 Ru ( 0.000000, 0.000000, -0.178141) 52 Ru ( 0.000000, 0.000000, 0.040709) 53 Ru ( 0.000000, 0.000000, -0.007329) 54 Ru ( 0.000000, 0.000000, 0.742947) 55 Ru ( 0.000000, 0.000000, -0.251609) 56 Ru ( 0.000000, 0.000000, 0.658608) 57 Ru ( 0.000000, 0.000000, -0.100523) 58 Ru ( 0.000000, 0.000000, 0.009188) 59 Ru ( 0.000000, 0.000000, -0.096250) 60 Ru ( 0.000000, 0.000000, -0.043228) 61 Ru ( 0.000000, 0.000000, -0.561393) 62 Ru ( 0.000000, 0.000000, -0.395300) 63 Ru ( 0.000000, 0.000000, 0.660634) 64 Ru ( 0.000000, 0.000000, -0.098540) 65 Ru ( 0.000000, 0.000000, 0.072183) 66 Ru ( 0.000000, 0.000000, 0.104883) 67 Ru ( 0.000000, 0.000000, -0.146896) 68 O ( 0.000000, 0.000000, -0.009228) 69 Ni ( 0.000000, 0.000000, 0.932239) 70 Ni ( 0.000000, 0.000000, 1.147115) 71 O ( 0.000000, 0.000000, 0.035824) 72 Ni ( 0.000000, 0.000000, 1.174628) 73 H ( 0.000000, 0.000000, -0.000817) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +391.304684 Potential: -544.452549 External: +0.000000 XC: -389.727216 Entropy (-ST): -0.361824 Local: +23.875033 -------------------------- Free energy: -519.361871 Extrapolated: -519.180960 Dipole-layer corrected work functions: 5.626900, 6.131841 eV Spin contamination: 2.977840 electrons Fermi level: -5.87937 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.08784 0.32826 -5.85308 0.12383 0 338 -6.05940 0.32447 -5.79828 0.05498 0 339 -6.00013 0.30599 -5.73222 0.01669 0 340 -5.95732 0.27540 -5.73121 0.01637 1 337 -6.08694 0.32817 -5.84675 0.11414 1 338 -6.00414 0.30794 -5.77199 0.03485 1 339 -5.97266 0.28866 -5.72522 0.01460 1 340 -5.93396 0.24958 -5.64699 0.00316 No gap Forces in eV/Ang: 0 O 0.00070 0.00341 -0.32359 1 O 0.00056 0.00249 0.36225 2 O -0.47545 -0.00713 -0.67949 3 O 0.47447 -0.00866 -0.67884 4 O 0.00327 0.02728 -0.02557 5 O -0.00259 -0.01342 0.47246 6 O 0.00006 0.01800 -0.08198 7 O 0.00132 0.01928 -0.08400 8 O 0.02331 -0.38531 -0.63817 9 O -0.00406 0.08748 -0.29641 10 O -0.12312 0.05796 0.00051 11 O 0.16618 0.04534 0.00456 12 O 0.04582 0.63165 -0.86407 13 O 0.02443 0.07914 -0.02078 14 O -0.00055 0.00037 -0.30318 15 O 0.00020 0.01842 0.38044 16 O -0.47760 0.00636 -0.67420 17 O 0.47751 0.00687 -0.67359 18 O 0.00167 0.15348 -0.15859 19 O -0.00063 0.07973 0.22325 20 O -0.05319 0.00953 -0.07336 21 O 0.05227 0.00853 -0.07429 22 O 0.02980 -0.12935 -0.03699 23 O 0.00637 0.05587 0.02074 24 O 0.20140 0.04993 -0.01707 25 O -0.15842 0.05139 -0.02239 26 O 0.04818 -0.26584 -0.31937 27 O 0.14590 0.00976 -0.07760 28 O -0.01256 -0.15177 0.00190 29 O -0.00175 0.00769 -0.32839 30 O -0.00006 -0.01089 0.34156 31 O -0.45471 0.00409 -0.67636 32 O 0.45473 0.00344 -0.67654 33 O -0.00361 -0.05983 -0.06588 34 O -0.00519 0.00015 0.62528 35 O 0.01600 -0.00684 -0.09346 36 O -0.01495 -0.00797 -0.09565 37 O -0.00275 0.05086 -0.07034 38 O -0.00906 0.02888 -0.15394 39 O 0.04480 -0.05012 -0.02814 40 O 0.02268 -0.03219 -0.01050 41 O -0.60281 -0.01424 -0.62564 42 O 0.16594 -0.12148 -0.07291 43 O -0.03632 -0.10082 -0.02332 44 O -0.00021 -0.00920 1.64022 45 O 0.00003 0.00261 1.64191 46 O 0.00045 0.00310 1.64070 47 Ru 0.00004 0.01650 1.63938 48 Ru 0.00098 -0.00475 -2.51515 49 Ru -0.00204 -0.00463 0.31235 50 Ru -0.00081 0.01086 -0.34652 51 Ru -0.02379 0.12305 0.18941 52 Ru -0.00978 -0.45908 0.13325 53 Ru 0.04684 0.01420 -1.36613 54 Ru -0.10072 -0.18687 1.34538 55 Ru 0.00009 0.00261 1.67632 56 Ru -0.00129 -0.00285 -2.49829 57 Ru 0.00022 -0.04903 0.40016 58 Ru 0.00518 0.05482 -0.24937 59 Ru -0.02952 -0.62941 -0.06645 60 Ru -0.01414 0.07942 0.03901 61 Ru -0.20532 0.21750 0.51815 62 Ru 0.00027 -0.01979 1.62978 63 Ru 0.00017 0.00271 -2.51583 64 Ru -0.00010 0.04661 0.46181 65 Ru -0.00025 -0.07388 -0.27949 66 Ru -0.01820 0.39820 -0.11385 67 Ru -0.00731 0.18688 0.21969 68 O -0.02292 0.05816 1.46489 69 Ni 0.01403 0.12289 0.04240 70 Ni -0.00575 -0.09659 0.01428 71 O -0.02279 0.07342 -0.00647 72 Ni -0.07402 0.05332 0.28490 73 H 0.60411 -0.00232 0.43305 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197601 0.001768 20.151117 ( 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 0.003772 0.106878 23.348748 ( 0.0000, 0.0000, 0.0000) 9 O 3.196391 0.005740 22.721348 ( 0.0000, 0.0000, 0.0000) 10 O 1.249188 1.571720 21.397705 ( 0.0000, 0.0000, 0.0000) 11 O 5.145290 1.571874 21.398559 ( 0.0000, 0.0000, 0.0000) 12 O 0.001773 0.094463 25.954162 ( 0.0000, 0.0000, 0.0000) 13 O 4.401345 1.489281 24.777721 ( 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 3.197772 3.116806 20.163526 ( 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 0.004296 3.073308 23.372797 ( 0.0000, 0.0000, 0.0000) 23 O 3.195555 3.106230 22.610021 ( 0.0000, 0.0000, 0.0000) 24 O 1.237609 4.669041 21.411171 ( 0.0000, 0.0000, 0.0000) 25 O 5.157344 4.668508 21.412372 ( 0.0000, 0.0000, 0.0000) 26 O -0.002646 3.050995 25.736403 ( 0.0000, 0.0000, 0.0000) 27 O 4.446039 4.673206 24.755419 ( 0.0000, 0.0000, 0.0000) 28 O 1.949303 4.681265 24.792351 ( 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 3.197872 6.226571 20.166365 ( 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 0.001325 6.128542 23.400230 ( 0.0000, 0.0000, 0.0000) 38 O 3.196926 6.238424 22.592708 ( 0.0000, 0.0000, 0.0000) 39 O 1.237986 7.785981 21.441569 ( 0.0000, 0.0000, 0.0000) 40 O 5.156132 7.786169 21.443347 ( 0.0000, 0.0000, 0.0000) 41 O -0.067550 6.149004 26.060622 ( 0.0000, 0.0000, 0.0000) 42 O 4.417467 7.779579 24.767931 ( 0.0000, 0.0000, 0.0000) 43 O 1.980959 7.766969 24.780643 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000455 0.022382 21.436512 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196688 1.525452 21.459870 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205269 -0.052768 25.123006 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007436 1.448305 24.741911 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000100 3.117916 21.415190 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197439 4.667850 21.422094 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.002468 4.641468 24.669559 ( 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 -0.000239 6.227538 21.455746 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197238 7.824161 21.466181 ( 0.0000, 0.0000, 0.0000) 68 O 3.199805 -0.035418 26.797501 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.204659 6.213735 24.563173 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.201046 3.122315 24.568976 ( 0.0000, 0.0000, 1.1000) 71 O 2.006599 1.496209 24.780543 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.003811 7.788308 24.752947 ( 0.0000, 0.0000, 1.1000) 73 H 0.732533 6.131989 26.618699 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:12:46 -1.61 +inf -525.508741 4 1 +5.4163 iter: 2 18:13:41 -1.39 -1.70 -599.798666 37 1 +3.1040 iter: 3 18:14:36 -1.65 -1.26 -520.073795 35 1 +4.3392 iter: 4 18:15:31 -2.43 -2.15 -519.407963 4 1 +4.7925 iter: 5 18:16:26 -2.88 -2.52 -519.301956 3 1 +5.1406 iter: 6 18:17:21 -3.15 -2.69 -519.261150 3 1 +5.3852 iter: 7 18:18:16 -3.73 -2.87 -519.280138 2 1 +5.4363 iter: 8 18:19:10 -3.68 -2.84 -519.305572 2 1 +5.7898 iter: 9 18:20:05 -4.07 -2.78 -519.275683 3 1 +5.7204 iter: 10 18:21:00 -4.33 -3.01 -519.275752 3 1 +5.7541 iter: 11 18:21:55 -4.46 -3.09 -519.278977 2 1 +5.8257 iter: 12 18:22:50 -4.37 -3.12 -519.278986 2 1 +5.8331 iter: 13 18:23:45 -4.59 -3.16 -519.280936 2 1 +5.8579 iter: 14 18:24:39 -4.43 -3.16 -519.278408 3 1 +5.7828 iter: 15 18:25:34 -4.65 -3.20 -519.276589 2 1 +5.7796 iter: 16 18:26:29 -4.72 -3.27 -519.274314 2 1 +5.7785 iter: 17 18:27:24 -4.81 -3.38 -519.278447 2 1 +5.8391 iter: 18 18:28:19 -5.23 -3.27 -519.274131 2 1 +5.7774 iter: 19 18:29:14 -5.23 -3.42 -519.274118 2 1 +5.7996 iter: 20 18:30:08 -5.39 -3.63 -519.274063 2 1 +5.7930 iter: 21 18:31:03 -5.68 -3.70 -519.274420 2 1 +5.7782 iter: 22 18:31:58 -5.66 -3.74 -519.274529 2 1 +5.7276 iter: 23 18:32:53 -6.08 -3.60 -519.274485 2 1 +5.7544 iter: 24 18:33:48 -5.96 -3.79 -519.274450 2 1 +5.7389 iter: 25 18:34:42 -6.04 -3.87 -519.274440 2 1 +5.7348 iter: 26 18:35:37 -6.23 -3.96 -519.274270 2 1 +5.7232 iter: 27 18:36:32 -6.45 -4.00 -519.274739 2 1 +5.7309 Converged after 27 iterations. Dipole moment: (-57.126503, -57.115551, -0.144647) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.729508) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011818) 1 O ( 0.000000, 0.000000, 0.027910) 2 O ( 0.000000, 0.000000, -0.020613) 3 O ( 0.000000, 0.000000, -0.020637) 4 O ( 0.000000, 0.000000, -0.020371) 5 O ( 0.000000, 0.000000, 0.006389) 6 O ( 0.000000, 0.000000, -0.000903) 7 O ( 0.000000, 0.000000, -0.001082) 8 O ( 0.000000, 0.000000, 0.044197) 9 O ( 0.000000, 0.000000, -0.010903) 10 O ( 0.000000, 0.000000, -0.000989) 11 O ( 0.000000, 0.000000, -0.000864) 12 O ( 0.000000, 0.000000, 0.271339) 13 O ( 0.000000, 0.000000, 0.043654) 14 O ( 0.000000, 0.000000, -0.005340) 15 O ( 0.000000, 0.000000, 0.026831) 16 O ( 0.000000, 0.000000, -0.022771) 17 O ( 0.000000, 0.000000, -0.022879) 18 O ( 0.000000, 0.000000, -0.006271) 19 O ( 0.000000, 0.000000, 0.010940) 20 O ( 0.000000, 0.000000, -0.001021) 21 O ( 0.000000, 0.000000, -0.001304) 22 O ( 0.000000, 0.000000, -0.032742) 23 O ( 0.000000, 0.000000, 0.074640) 24 O ( 0.000000, 0.000000, -0.001572) 25 O ( 0.000000, 0.000000, -0.000948) 26 O ( 0.000000, 0.000000, 0.021154) 27 O ( 0.000000, 0.000000, 0.049485) 28 O ( 0.000000, 0.000000, 0.039165) 29 O ( 0.000000, 0.000000, -0.019436) 30 O ( 0.000000, 0.000000, 0.025796) 31 O ( 0.000000, 0.000000, -0.026217) 32 O ( 0.000000, 0.000000, -0.026269) 33 O ( 0.000000, 0.000000, -0.005830) 34 O ( 0.000000, 0.000000, 0.002081) 35 O ( 0.000000, 0.000000, -0.000752) 36 O ( 0.000000, 0.000000, -0.000899) 37 O ( 0.000000, 0.000000, 0.022662) 38 O ( 0.000000, 0.000000, 0.056893) 39 O ( 0.000000, 0.000000, 0.001756) 40 O ( 0.000000, 0.000000, 0.002497) 41 O ( 0.000000, 0.000000, 0.060028) 42 O ( 0.000000, 0.000000, 0.035049) 43 O ( 0.000000, 0.000000, 0.037323) 44 O ( 0.000000, 0.000000, 0.161600) 45 O ( 0.000000, 0.000000, 0.162248) 46 O ( 0.000000, 0.000000, 0.162320) 47 Ru ( 0.000000, 0.000000, -0.347619) 48 Ru ( 0.000000, 0.000000, 0.652476) 49 Ru ( 0.000000, 0.000000, -0.096147) 50 Ru ( 0.000000, 0.000000, 0.088578) 51 Ru ( 0.000000, 0.000000, -0.164014) 52 Ru ( 0.000000, 0.000000, 0.039473) 53 Ru ( 0.000000, 0.000000, -0.008828) 54 Ru ( 0.000000, 0.000000, 0.718624) 55 Ru ( 0.000000, 0.000000, -0.247194) 56 Ru ( 0.000000, 0.000000, 0.654972) 57 Ru ( 0.000000, 0.000000, -0.099607) 58 Ru ( 0.000000, 0.000000, 0.002191) 59 Ru ( 0.000000, 0.000000, -0.088613) 60 Ru ( 0.000000, 0.000000, -0.034172) 61 Ru ( 0.000000, 0.000000, -0.474730) 62 Ru ( 0.000000, 0.000000, -0.385007) 63 Ru ( 0.000000, 0.000000, 0.659056) 64 Ru ( 0.000000, 0.000000, -0.095920) 65 Ru ( 0.000000, 0.000000, 0.064467) 66 Ru ( 0.000000, 0.000000, 0.113864) 67 Ru ( 0.000000, 0.000000, -0.142838) 68 O ( 0.000000, 0.000000, -0.013548) 69 Ni ( 0.000000, 0.000000, 0.989598) 70 Ni ( 0.000000, 0.000000, 1.177973) 71 O ( 0.000000, 0.000000, 0.043374) 72 Ni ( 0.000000, 0.000000, 1.168881) 73 H ( 0.000000, 0.000000, -0.000744) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +390.491230 Potential: -543.855198 External: +0.000000 XC: -389.613585 Entropy (-ST): -0.360344 Local: +23.882987 -------------------------- Free energy: -519.454911 Extrapolated: -519.274739 Dipole-layer corrected work functions: 5.632930, 6.071778 eV Spin contamination: 2.837777 electrons Fermi level: -5.85235 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06745 0.32888 -5.81863 0.11250 0 338 -6.04018 0.32572 -5.76715 0.05131 0 339 -5.96473 0.30148 -5.70031 0.01521 0 340 -5.92897 0.27411 -5.69805 0.01456 1 337 -6.06084 0.32826 -5.80358 0.09127 1 338 -5.98096 0.30968 -5.74136 0.03266 1 339 -5.95651 0.29642 -5.69225 0.01303 1 340 -5.91906 0.26384 -5.61918 0.00312 No gap Forces in eV/Ang: 0 O 0.00115 0.00006 -0.32382 1 O 0.00011 0.00160 0.36740 2 O -0.47953 -0.00913 -0.68439 3 O 0.47849 -0.01036 -0.68363 4 O -0.00004 -0.00204 -0.01559 5 O -0.00202 -0.01394 0.53909 6 O 0.00841 0.02491 -0.08770 7 O -0.00713 0.02613 -0.08879 8 O 0.00255 -0.03307 0.00761 9 O -0.00009 -0.01303 -0.00147 10 O 0.01692 -0.02194 -0.00773 11 O -0.01494 -0.02460 -0.00728 12 O 0.01362 0.06275 -0.09142 13 O -0.00585 -0.00875 -0.00245 14 O -0.00053 0.00707 -0.31020 15 O -0.00039 0.01911 0.36808 16 O -0.48541 0.00609 -0.67983 17 O 0.48518 0.00651 -0.67931 18 O 0.00047 0.00049 -0.01886 19 O -0.00174 0.04118 0.22159 20 O -0.05649 0.01100 -0.08644 21 O 0.05535 0.01083 -0.08584 22 O 0.00535 0.03843 0.02221 23 O 0.00187 0.00269 -0.02495 24 O -0.02839 -0.00668 0.00384 25 O 0.03088 -0.00397 0.00422 26 O 0.00446 -0.00644 -0.00126 27 O -0.00848 -0.02450 -0.03992 28 O 0.00278 -0.00867 -0.03377 29 O -0.00171 0.00071 -0.33127 30 O -0.00018 -0.01063 0.33119 31 O -0.45969 0.00649 -0.68199 32 O 0.46001 0.00566 -0.68200 33 O -0.00032 0.00487 -0.01648 34 O -0.00440 0.02294 0.59264 35 O 0.01977 -0.01634 -0.09869 36 O -0.01961 -0.01729 -0.10004 37 O -0.00094 0.02225 -0.06522 38 O -0.00026 0.00743 -0.02146 39 O 0.02166 0.00395 -0.00378 40 O -0.01115 0.00465 -0.00241 41 O 0.02335 0.02588 0.00323 42 O -0.04108 -0.00303 -0.01505 43 O 0.05761 -0.00385 -0.00662 44 O -0.00022 -0.00890 1.63983 45 O -0.00009 0.00186 1.63944 46 O 0.00044 0.00314 1.64045 47 Ru 0.00011 0.01489 1.63358 48 Ru 0.00128 -0.00041 -2.52980 49 Ru -0.00039 -0.00614 0.23444 50 Ru -0.00216 0.00492 -0.35442 51 Ru -0.00055 0.00777 -0.03106 52 Ru -0.00183 0.01694 -0.00412 53 Ru -0.00260 -0.00815 -0.05121 54 Ru -0.00160 -0.08206 -0.01475 55 Ru 0.00027 0.00738 1.67926 56 Ru -0.00073 -0.00230 -2.50761 57 Ru 0.00150 -0.04190 0.37310 58 Ru 0.00459 0.04096 -0.26155 59 Ru -0.00171 0.01277 -0.00604 60 Ru -0.00156 -0.00180 0.01758 61 Ru 0.00225 -0.02185 0.01079 62 Ru -0.00007 -0.02338 1.63451 63 Ru -0.00012 -0.00286 -2.52864 64 Ru 0.00043 0.05037 0.42906 65 Ru 0.00131 -0.04060 -0.28582 66 Ru -0.00244 -0.00423 0.02179 67 Ru -0.00280 0.00243 0.00576 68 O -0.00236 0.01587 0.04479 69 Ni -0.00645 0.00769 -0.00874 70 Ni 0.00595 0.00383 -0.00254 71 O -0.00093 -0.02932 0.00519 72 Ni -0.00804 0.00591 0.02754 73 H -0.00709 -0.00288 -0.00464 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197627 0.001798 20.150870 ( 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 0.003751 0.105478 23.348132 ( 0.0000, 0.0000, 0.0000) 9 O 3.196447 0.005787 22.721171 ( 0.0000, 0.0000, 0.0000) 10 O 1.249153 1.571514 21.397686 ( 0.0000, 0.0000, 0.0000) 11 O 5.145430 1.571598 21.398580 ( 0.0000, 0.0000, 0.0000) 12 O 0.002065 0.095577 25.952415 ( 0.0000, 0.0000, 0.0000) 13 O 4.401670 1.489397 24.777532 ( 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 3.197812 3.116933 20.163181 ( 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 0.004450 3.072885 23.373233 ( 0.0000, 0.0000, 0.0000) 23 O 3.195654 3.106260 22.609399 ( 0.0000, 0.0000, 0.0000) 24 O 1.237559 4.669039 21.411320 ( 0.0000, 0.0000, 0.0000) 25 O 5.157506 4.668554 21.412509 ( 0.0000, 0.0000, 0.0000) 26 O -0.002387 3.050206 25.736187 ( 0.0000, 0.0000, 0.0000) 27 O 4.446604 4.672938 24.753757 ( 0.0000, 0.0000, 0.0000) 28 O 1.949208 4.680657 24.790953 ( 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 3.197882 6.226583 20.166105 ( 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 0.001337 6.129133 23.400000 ( 0.0000, 0.0000, 0.0000) 38 O 3.196935 6.238629 22.591807 ( 0.0000, 0.0000, 0.0000) 39 O 1.238352 7.785988 21.441287 ( 0.0000, 0.0000, 0.0000) 40 O 5.155989 7.786212 21.443154 ( 0.0000, 0.0000, 0.0000) 41 O -0.067412 6.149421 26.059663 ( 0.0000, 0.0000, 0.0000) 42 O 4.417638 7.779444 24.767543 ( 0.0000, 0.0000, 0.0000) 43 O 1.981368 7.767068 24.780416 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000400 0.022343 21.436377 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196689 1.525353 21.459764 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205540 -0.052822 25.122973 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007363 1.447603 24.741918 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000120 3.117702 21.415203 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197438 4.667897 21.422072 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.002442 4.641175 24.669702 ( 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 -0.000230 6.227736 21.455977 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197269 7.824369 21.466166 ( 0.0000, 0.0000, 0.0000) 68 O 3.199897 -0.034812 26.798086 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.204703 6.213894 24.562764 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.201189 3.122080 24.568763 ( 0.0000, 0.0000, 1.1000) 71 O 2.006457 1.495930 24.780534 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.003750 7.788329 24.753263 ( 0.0000, 0.0000, 1.1000) 73 H 0.731904 6.131927 26.619069 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:38:56 -2.93 +inf -523.648344 3 1 +3.3667 iter: 2 18:39:51 -1.75 -1.80 -567.247843 5 1 -0.1878 iter: 3 18:40:46 -2.10 -1.33 -519.038056 4 1 +3.9695 iter: 4 18:41:41 -2.81 -2.72 -519.103180 3 1 +4.2056 iter: 5 18:42:36 -3.18 -2.82 -519.186426 2 1 +4.9681 iter: 6 18:43:31 -3.46 -3.00 -519.231789 3 1 +5.5949 iter: 7 18:44:26 -3.49 -3.13 -519.258990 2 1 +5.9307 iter: 8 18:45:22 -4.20 -3.22 -519.257892 3 1 +6.0000 iter: 9 18:46:17 -4.45 -3.30 -519.260361 2 1 +6.0333 iter: 10 18:47:12 -4.30 -3.42 -519.269973 2 1 +6.1302 iter: 11 18:48:07 -4.22 -3.44 -519.272905 2 1 +6.1247 iter: 12 18:49:02 -4.85 -3.48 -519.275288 2 1 +6.1116 iter: 13 18:49:57 -5.20 -3.41 -519.275091 2 1 +6.0734 iter: 14 18:50:52 -5.43 -3.47 -519.275126 2 1 +6.0450 iter: 15 18:51:47 -5.12 -3.50 -519.275666 2 1 +5.9156 iter: 16 18:52:42 -5.39 -3.38 -519.274840 2 1 +5.9786 iter: 17 18:53:37 -5.41 -3.63 -519.274015 2 1 +5.9242 iter: 18 18:54:33 -5.44 -3.71 -519.273995 2 1 +5.9014 iter: 19 18:55:28 -5.50 -3.75 -519.274250 2 1 +5.8382 iter: 20 18:56:23 -5.47 -3.78 -519.276967 2 1 +5.8310 iter: 21 18:57:18 -5.76 -3.55 -519.274265 2 1 +5.8284 iter: 22 18:58:13 -6.17 -3.88 -519.274307 2 1 +5.8193 iter: 23 18:59:08 -6.15 -3.97 -519.274550 2 1 +5.7958 iter: 24 19:00:03 -5.99 -4.04 -519.274852 2 1 +5.7599 iter: 25 19:00:58 -6.00 -4.09 -519.275094 2 1 +5.7417 Converged after 25 iterations. Dipole moment: (-57.173401, -57.169362, -0.144825) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.748780) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011794) 1 O ( 0.000000, 0.000000, 0.027988) 2 O ( 0.000000, 0.000000, -0.020620) 3 O ( 0.000000, 0.000000, -0.020642) 4 O ( 0.000000, 0.000000, -0.020404) 5 O ( 0.000000, 0.000000, 0.006360) 6 O ( 0.000000, 0.000000, -0.000856) 7 O ( 0.000000, 0.000000, -0.001035) 8 O ( 0.000000, 0.000000, 0.044061) 9 O ( 0.000000, 0.000000, -0.011022) 10 O ( 0.000000, 0.000000, -0.000922) 11 O ( 0.000000, 0.000000, -0.000802) 12 O ( 0.000000, 0.000000, 0.270790) 13 O ( 0.000000, 0.000000, 0.044122) 14 O ( 0.000000, 0.000000, -0.005331) 15 O ( 0.000000, 0.000000, 0.026891) 16 O ( 0.000000, 0.000000, -0.022879) 17 O ( 0.000000, 0.000000, -0.022987) 18 O ( 0.000000, 0.000000, -0.006199) 19 O ( 0.000000, 0.000000, 0.010966) 20 O ( 0.000000, 0.000000, -0.000995) 21 O ( 0.000000, 0.000000, -0.001281) 22 O ( 0.000000, 0.000000, -0.032637) 23 O ( 0.000000, 0.000000, 0.074817) 24 O ( 0.000000, 0.000000, -0.001396) 25 O ( 0.000000, 0.000000, -0.000762) 26 O ( 0.000000, 0.000000, 0.021689) 27 O ( 0.000000, 0.000000, 0.050819) 28 O ( 0.000000, 0.000000, 0.040286) 29 O ( 0.000000, 0.000000, -0.019566) 30 O ( 0.000000, 0.000000, 0.025787) 31 O ( 0.000000, 0.000000, -0.026278) 32 O ( 0.000000, 0.000000, -0.026327) 33 O ( 0.000000, 0.000000, -0.005767) 34 O ( 0.000000, 0.000000, 0.002103) 35 O ( 0.000000, 0.000000, -0.000716) 36 O ( 0.000000, 0.000000, -0.000864) 37 O ( 0.000000, 0.000000, 0.022832) 38 O ( 0.000000, 0.000000, 0.057109) 39 O ( 0.000000, 0.000000, 0.001847) 40 O ( 0.000000, 0.000000, 0.002586) 41 O ( 0.000000, 0.000000, 0.059588) 42 O ( 0.000000, 0.000000, 0.035139) 43 O ( 0.000000, 0.000000, 0.037405) 44 O ( 0.000000, 0.000000, 0.161755) 45 O ( 0.000000, 0.000000, 0.162483) 46 O ( 0.000000, 0.000000, 0.162620) 47 Ru ( 0.000000, 0.000000, -0.347061) 48 Ru ( 0.000000, 0.000000, 0.654921) 49 Ru ( 0.000000, 0.000000, -0.095467) 50 Ru ( 0.000000, 0.000000, 0.089902) 51 Ru ( 0.000000, 0.000000, -0.166281) 52 Ru ( 0.000000, 0.000000, 0.039389) 53 Ru ( 0.000000, 0.000000, -0.008065) 54 Ru ( 0.000000, 0.000000, 0.723618) 55 Ru ( 0.000000, 0.000000, -0.247859) 56 Ru ( 0.000000, 0.000000, 0.652469) 57 Ru ( 0.000000, 0.000000, -0.099553) 58 Ru ( 0.000000, 0.000000, 0.001050) 59 Ru ( 0.000000, 0.000000, -0.086732) 60 Ru ( 0.000000, 0.000000, -0.033532) 61 Ru ( 0.000000, 0.000000, -0.472148) 62 Ru ( 0.000000, 0.000000, -0.388774) 63 Ru ( 0.000000, 0.000000, 0.658448) 64 Ru ( 0.000000, 0.000000, -0.095194) 65 Ru ( 0.000000, 0.000000, 0.064150) 66 Ru ( 0.000000, 0.000000, 0.118008) 67 Ru ( 0.000000, 0.000000, -0.144045) 68 O ( 0.000000, 0.000000, -0.013507) 69 Ni ( 0.000000, 0.000000, 0.989412) 70 Ni ( 0.000000, 0.000000, 1.179799) 71 O ( 0.000000, 0.000000, 0.043860) 72 Ni ( 0.000000, 0.000000, 1.171654) 73 H ( 0.000000, 0.000000, -0.000736) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +390.623891 Potential: -543.967592 External: +0.000000 XC: -389.655969 Entropy (-ST): -0.360200 Local: +23.904677 -------------------------- Free energy: -519.455194 Extrapolated: -519.275094 Dipole-layer corrected work functions: 5.630955, 6.070341 eV Spin contamination: 2.838297 electrons Fermi level: -5.85065 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06533 0.32884 -5.81540 0.11024 0 338 -6.03915 0.32582 -5.76510 0.05101 0 339 -5.96241 0.30113 -5.69895 0.01531 0 340 -5.92781 0.27465 -5.69748 0.01488 1 337 -6.05834 0.32818 -5.80037 0.08928 1 338 -5.97990 0.30996 -5.73979 0.03274 1 339 -5.95529 0.29674 -5.69146 0.01326 1 340 -5.91726 0.26374 -5.61667 0.00307 No gap Forces in eV/Ang: 0 O 0.00112 0.00134 -0.32055 1 O 0.00006 0.00110 0.37263 2 O -0.47892 -0.00903 -0.68104 3 O 0.47790 -0.01024 -0.68032 4 O -0.00048 -0.00069 -0.00968 5 O -0.00196 -0.01408 0.53677 6 O 0.00912 0.02461 -0.08386 7 O -0.00789 0.02578 -0.08494 8 O 0.00180 -0.01955 0.00856 9 O -0.00073 -0.00910 -0.00753 10 O 0.01161 -0.01555 -0.00434 11 O -0.01069 -0.01765 -0.00443 12 O 0.00880 0.03838 -0.05241 13 O -0.00511 -0.01555 -0.00116 14 O -0.00050 0.00627 -0.30674 15 O -0.00036 0.02003 0.37102 16 O -0.48100 0.00584 -0.67542 17 O 0.48077 0.00623 -0.67491 18 O 0.00013 0.00141 -0.01423 19 O -0.00200 0.03972 0.22231 20 O -0.05669 0.01129 -0.08256 21 O 0.05555 0.01112 -0.08197 22 O 0.00642 0.04294 0.01579 23 O 0.00095 0.00547 -0.01662 24 O -0.02887 -0.00638 0.00598 25 O 0.02951 -0.00408 0.00548 26 O 0.00538 -0.00846 0.00258 27 O -0.00041 -0.01194 -0.01562 28 O -0.00918 0.00407 -0.01521 29 O -0.00157 0.00073 -0.32755 30 O -0.00022 -0.01116 0.33383 31 O -0.45731 0.00666 -0.67757 32 O 0.45764 0.00586 -0.67757 33 O -0.00055 0.00307 -0.01380 34 O -0.00425 0.02431 0.59422 35 O 0.02018 -0.01676 -0.09594 36 O -0.02003 -0.01763 -0.09733 37 O 0.00090 0.01771 -0.06524 38 O -0.00057 0.00107 -0.00544 39 O 0.01233 0.00205 -0.00103 40 O -0.00446 0.00241 -0.00125 41 O 0.00921 0.02450 0.01459 42 O -0.03750 0.00100 -0.00648 43 O 0.04780 -0.00311 -0.00093 44 O -0.00022 -0.00867 1.62371 45 O -0.00007 0.00233 1.62472 46 O 0.00042 0.00246 1.62577 47 Ru 0.00010 0.01303 1.64078 48 Ru 0.00123 0.00219 -2.52590 49 Ru -0.00022 -0.00562 0.24174 50 Ru -0.00206 0.00523 -0.34614 51 Ru -0.00286 0.01149 -0.00349 52 Ru -0.00245 -0.01794 0.00535 53 Ru -0.01063 0.00293 -0.03832 54 Ru -0.00017 -0.00555 0.06612 55 Ru 0.00028 0.00861 1.68324 56 Ru -0.00073 -0.00304 -2.50302 57 Ru 0.00170 -0.03910 0.38272 58 Ru 0.00464 0.04221 -0.25760 59 Ru -0.00072 -0.03585 -0.00094 60 Ru -0.00266 0.00805 0.00285 61 Ru -0.01520 -0.01028 0.01612 62 Ru -0.00009 -0.02286 1.64226 63 Ru -0.00015 -0.00460 -2.52295 64 Ru 0.00046 0.04846 0.43748 65 Ru 0.00128 -0.04211 -0.27930 66 Ru -0.00165 0.01938 0.00220 67 Ru -0.00369 0.00813 0.00973 68 O -0.00310 0.01081 0.04475 69 Ni -0.00056 0.00585 -0.00144 70 Ni 0.00124 -0.00701 0.00511 71 O -0.00093 -0.03402 0.00678 72 Ni -0.00965 0.00068 0.00962 73 H -0.01597 -0.00255 -0.02303 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197707 0.001873 20.149989 ( 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 0.003644 0.101029 23.346201 ( 0.0000, 0.0000, 0.0000) 9 O 3.196625 0.005957 22.720619 ( 0.0000, 0.0000, 0.0000) 10 O 1.248860 1.570977 21.397733 ( 0.0000, 0.0000, 0.0000) 11 O 5.146029 1.570842 21.398749 ( 0.0000, 0.0000, 0.0000) 12 O 0.002931 0.099057 25.947227 ( 0.0000, 0.0000, 0.0000) 13 O 4.402768 1.489709 24.777015 ( 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 3.197943 3.117359 20.162181 ( 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 0.005012 3.071802 23.374568 ( 0.0000, 0.0000, 0.0000) 23 O 3.195949 3.106332 22.607345 ( 0.0000, 0.0000, 0.0000) 24 O 1.237228 4.669004 21.411823 ( 0.0000, 0.0000, 0.0000) 25 O 5.158143 4.668701 21.412960 ( 0.0000, 0.0000, 0.0000) 26 O -0.001524 3.047638 25.735524 ( 0.0000, 0.0000, 0.0000) 27 O 4.448718 4.672380 24.748967 ( 0.0000, 0.0000, 0.0000) 28 O 1.948473 4.679069 24.786998 ( 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 3.197908 6.226656 20.165310 ( 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 0.001416 6.131072 23.398914 ( 0.0000, 0.0000, 0.0000) 38 O 3.196954 6.239292 22.589167 ( 0.0000, 0.0000, 0.0000) 39 O 1.239321 7.785956 21.440440 ( 0.0000, 0.0000, 0.0000) 40 O 5.155716 7.786265 21.442564 ( 0.0000, 0.0000, 0.0000) 41 O -0.067257 6.150835 26.057008 ( 0.0000, 0.0000, 0.0000) 42 O 4.418118 7.778983 24.766487 ( 0.0000, 0.0000, 0.0000) 43 O 1.982730 7.767366 24.779852 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000285 0.022321 21.436638 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196661 1.523815 21.459584 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206148 -0.052481 25.123336 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007190 1.447257 24.744278 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000151 3.115754 21.415403 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197378 4.668374 21.421575 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.002839 4.640691 24.670105 ( 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 -0.000154 6.228981 21.456251 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197337 7.825349 21.466179 ( 0.0000, 0.0000, 0.0000) 68 O 3.200213 -0.032943 26.799919 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.204982 6.214349 24.561543 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.201507 3.120964 24.568256 ( 0.0000, 0.0000, 1.1000) 71 O 2.005935 1.494856 24.780585 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.003490 7.788266 24.753860 ( 0.0000, 0.0000, 1.1000) 73 H 0.729746 6.131754 26.619919 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:03:24 -3.28 +inf -519.631863 3 1 +4.7604 iter: 2 19:04:20 -2.80 -2.35 -522.557816 4 1 +5.3497 iter: 3 19:05:16 -2.98 -1.82 -519.270380 3 1 +5.4518 iter: 4 19:06:13 -3.82 -3.15 -519.270869 2 1 +5.5638 iter: 5 19:07:09 -4.20 -3.31 -519.271793 2 1 +5.7443 iter: 6 19:08:05 -4.60 -3.60 -519.272548 2 1 +5.7812 iter: 7 19:09:01 -4.97 -3.67 -519.274487 2 1 +5.8402 iter: 8 19:09:57 -5.66 -3.57 -519.272979 2 1 +5.8107 iter: 9 19:10:53 -5.95 -3.80 -519.273246 2 1 +5.8150 iter: 10 19:11:49 -5.88 -3.83 -519.273619 2 1 +5.8193 iter: 11 19:12:45 -5.72 -3.90 -519.274095 2 1 +5.8205 iter: 12 19:13:42 -5.75 -3.95 -519.274047 2 1 +5.7905 iter: 13 19:14:38 -6.15 -3.70 -519.273918 2 1 +5.8084 iter: 14 19:15:34 -6.21 -4.11 -519.273832 2 1 +5.7991 Converged after 14 iterations. Dipole moment: (-57.285224, -57.360798, -0.141926) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.811904) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011804) 1 O ( 0.000000, 0.000000, 0.027725) 2 O ( 0.000000, 0.000000, -0.020386) 3 O ( 0.000000, 0.000000, -0.020405) 4 O ( 0.000000, 0.000000, -0.020432) 5 O ( 0.000000, 0.000000, 0.006256) 6 O ( 0.000000, 0.000000, -0.000831) 7 O ( 0.000000, 0.000000, -0.001010) 8 O ( 0.000000, 0.000000, 0.044104) 9 O ( 0.000000, 0.000000, -0.010164) 10 O ( 0.000000, 0.000000, -0.000729) 11 O ( 0.000000, 0.000000, -0.000653) 12 O ( 0.000000, 0.000000, 0.265471) 13 O ( 0.000000, 0.000000, 0.044742) 14 O ( 0.000000, 0.000000, -0.005013) 15 O ( 0.000000, 0.000000, 0.026795) 16 O ( 0.000000, 0.000000, -0.022349) 17 O ( 0.000000, 0.000000, -0.022453) 18 O ( 0.000000, 0.000000, -0.006076) 19 O ( 0.000000, 0.000000, 0.010897) 20 O ( 0.000000, 0.000000, -0.001031) 21 O ( 0.000000, 0.000000, -0.001317) 22 O ( 0.000000, 0.000000, -0.032282) 23 O ( 0.000000, 0.000000, 0.075443) 24 O ( 0.000000, 0.000000, -0.001323) 25 O ( 0.000000, 0.000000, -0.000676) 26 O ( 0.000000, 0.000000, 0.022889) 27 O ( 0.000000, 0.000000, 0.052299) 28 O ( 0.000000, 0.000000, 0.042172) 29 O ( 0.000000, 0.000000, -0.019106) 30 O ( 0.000000, 0.000000, 0.025742) 31 O ( 0.000000, 0.000000, -0.025803) 32 O ( 0.000000, 0.000000, -0.025844) 33 O ( 0.000000, 0.000000, -0.005662) 34 O ( 0.000000, 0.000000, 0.002078) 35 O ( 0.000000, 0.000000, -0.000723) 36 O ( 0.000000, 0.000000, -0.000874) 37 O ( 0.000000, 0.000000, 0.024642) 38 O ( 0.000000, 0.000000, 0.057764) 39 O ( 0.000000, 0.000000, 0.002001) 40 O ( 0.000000, 0.000000, 0.002714) 41 O ( 0.000000, 0.000000, 0.058755) 42 O ( 0.000000, 0.000000, 0.035872) 43 O ( 0.000000, 0.000000, 0.038101) 44 O ( 0.000000, 0.000000, 0.161714) 45 O ( 0.000000, 0.000000, 0.162724) 46 O ( 0.000000, 0.000000, 0.162258) 47 Ru ( 0.000000, 0.000000, -0.346342) 48 Ru ( 0.000000, 0.000000, 0.654504) 49 Ru ( 0.000000, 0.000000, -0.095968) 50 Ru ( 0.000000, 0.000000, 0.088948) 51 Ru ( 0.000000, 0.000000, -0.159080) 52 Ru ( 0.000000, 0.000000, 0.040805) 53 Ru ( 0.000000, 0.000000, -0.006513) 54 Ru ( 0.000000, 0.000000, 0.712472) 55 Ru ( 0.000000, 0.000000, -0.244614) 56 Ru ( 0.000000, 0.000000, 0.655196) 57 Ru ( 0.000000, 0.000000, -0.099369) 58 Ru ( 0.000000, 0.000000, 0.000775) 59 Ru ( 0.000000, 0.000000, -0.085317) 60 Ru ( 0.000000, 0.000000, -0.031300) 61 Ru ( 0.000000, 0.000000, -0.452106) 62 Ru ( 0.000000, 0.000000, -0.378989) 63 Ru ( 0.000000, 0.000000, 0.657718) 64 Ru ( 0.000000, 0.000000, -0.094914) 65 Ru ( 0.000000, 0.000000, 0.063022) 66 Ru ( 0.000000, 0.000000, 0.114751) 67 Ru ( 0.000000, 0.000000, -0.139778) 68 O ( 0.000000, 0.000000, -0.013350) 69 Ni ( 0.000000, 0.000000, 0.996127) 70 Ni ( 0.000000, 0.000000, 1.183915) 71 O ( 0.000000, 0.000000, 0.044445) 72 Ni ( 0.000000, 0.000000, 1.174029) 73 H ( 0.000000, 0.000000, -0.000707) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +391.190833 Potential: -544.436463 External: +0.000000 XC: -389.751853 Entropy (-ST): -0.360768 Local: +23.904034 -------------------------- Free energy: -519.454216 Extrapolated: -519.273832 Dipole-layer corrected work functions: 5.628876, 6.059467 eV Spin contamination: 2.778156 electrons Fermi level: -5.84417 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.05824 0.32879 -5.80662 0.10687 0 338 -6.03469 0.32611 -5.75750 0.05005 0 339 -5.95399 0.29998 -5.69233 0.01526 0 340 -5.92169 0.27499 -5.69190 0.01514 1 337 -6.05020 0.32801 -5.78937 0.08350 1 338 -5.97400 0.31021 -5.73228 0.03214 1 339 -5.94987 0.29742 -5.68604 0.01353 1 340 -5.91184 0.26490 -5.61019 0.00307 No gap Forces in eV/Ang: 0 O 0.00104 0.00124 -0.31829 1 O -0.00005 0.00137 0.36969 2 O -0.47710 -0.00955 -0.67802 3 O 0.47614 -0.01076 -0.67734 4 O 0.00029 0.00610 -0.01195 5 O -0.00155 -0.01479 0.52808 6 O 0.01059 0.02582 -0.08659 7 O -0.00940 0.02696 -0.08746 8 O 0.00201 -0.03243 0.02733 9 O 0.00245 -0.00688 -0.00182 10 O 0.01131 -0.01437 0.00119 11 O -0.00694 -0.01626 0.00163 12 O 0.00038 -0.02064 0.04598 13 O -0.01992 -0.00040 -0.00567 14 O -0.00040 0.00850 -0.30668 15 O -0.00048 0.01814 0.36692 16 O -0.48325 0.00603 -0.67384 17 O 0.48306 0.00644 -0.67337 18 O 0.00085 0.00635 -0.01621 19 O -0.00245 0.03330 0.22584 20 O -0.05485 0.01088 -0.08548 21 O 0.05366 0.01077 -0.08466 22 O 0.00995 0.03566 -0.00056 23 O 0.00208 -0.00194 -0.01216 24 O -0.02076 -0.00499 0.00493 25 O 0.02271 -0.00124 0.00316 26 O 0.01055 -0.01466 0.02391 27 O 0.02551 -0.00444 -0.01118 28 O -0.01530 -0.00905 -0.00682 29 O -0.00197 -0.00251 -0.32616 30 O -0.00030 -0.00953 0.32995 31 O -0.45774 0.00696 -0.67551 32 O 0.45811 0.00611 -0.67560 33 O 0.00054 -0.00622 -0.01637 34 O -0.00411 0.02751 0.59245 35 O 0.02128 -0.01702 -0.09783 36 O -0.02126 -0.01789 -0.09913 37 O 0.00445 0.03746 -0.05696 38 O 0.00024 0.00266 -0.00816 39 O 0.01386 0.00273 -0.01363 40 O -0.00302 0.00125 -0.01306 41 O 0.02540 0.03266 0.03009 42 O -0.04113 0.00306 0.00960 43 O 0.06698 -0.00224 0.01135 44 O -0.00020 -0.00830 1.63876 45 O -0.00007 0.00017 1.63579 46 O 0.00043 0.00409 1.63836 47 Ru 0.00017 0.01552 1.63661 48 Ru 0.00123 0.00384 -2.52159 49 Ru 0.00027 -0.00601 0.23516 50 Ru -0.00226 0.00485 -0.34644 51 Ru -0.00200 -0.00722 -0.01696 52 Ru 0.00009 0.03104 -0.00264 53 Ru -0.01985 -0.01978 -0.01416 54 Ru 0.01500 0.03046 -0.07778 55 Ru 0.00028 0.00788 1.68346 56 Ru -0.00067 -0.00065 -2.49898 57 Ru 0.00214 -0.03858 0.38313 58 Ru 0.00455 0.04037 -0.24907 59 Ru 0.00356 0.04221 0.00918 60 Ru 0.00010 -0.00835 -0.00807 61 Ru 0.00772 -0.00719 -0.04125 62 Ru -0.00007 -0.02441 1.63894 63 Ru -0.00018 -0.00888 -2.51889 64 Ru 0.00066 0.05025 0.43624 65 Ru 0.00150 -0.03913 -0.27460 66 Ru 0.00143 -0.02982 0.00127 67 Ru -0.00167 -0.01298 -0.01484 68 O 0.00315 0.00376 0.00376 69 Ni 0.00143 -0.00232 -0.00159 70 Ni -0.00081 -0.00087 -0.00762 71 O 0.02731 -0.03136 0.00229 72 Ni 0.00464 -0.00810 -0.02015 73 H -0.03232 -0.00124 -0.02567 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197723 0.001977 20.149701 ( 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 0.003689 0.099462 23.345357 ( 0.0000, 0.0000, 0.0000) 9 O 3.196686 0.005931 22.720545 ( 0.0000, 0.0000, 0.0000) 10 O 1.248809 1.570820 21.397806 ( 0.0000, 0.0000, 0.0000) 11 O 5.146197 1.570610 21.398845 ( 0.0000, 0.0000, 0.0000) 12 O 0.003157 0.099585 25.946686 ( 0.0000, 0.0000, 0.0000) 13 O 4.403055 1.489840 24.776728 ( 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 3.197978 3.117553 20.161766 ( 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 0.005292 3.071952 23.374846 ( 0.0000, 0.0000, 0.0000) 23 O 3.196046 3.106356 22.606641 ( 0.0000, 0.0000, 0.0000) 24 O 1.237041 4.668984 21.412123 ( 0.0000, 0.0000, 0.0000) 25 O 5.158429 4.668786 21.413204 ( 0.0000, 0.0000, 0.0000) 26 O -0.001135 3.046693 25.735362 ( 0.0000, 0.0000, 0.0000) 27 O 4.449659 4.672217 24.747559 ( 0.0000, 0.0000, 0.0000) 28 O 1.948081 4.678670 24.785779 ( 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 3.197917 6.226628 20.164993 ( 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 0.001516 6.131873 23.397923 ( 0.0000, 0.0000, 0.0000) 38 O 3.196957 6.239492 22.588252 ( 0.0000, 0.0000, 0.0000) 39 O 1.239672 7.785902 21.440126 ( 0.0000, 0.0000, 0.0000) 40 O 5.155646 7.786208 21.442296 ( 0.0000, 0.0000, 0.0000) 41 O -0.067700 6.151590 26.056032 ( 0.0000, 0.0000, 0.0000) 42 O 4.417683 7.778919 24.766460 ( 0.0000, 0.0000, 0.0000) 43 O 1.983865 7.767442 24.780022 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000277 0.022188 21.436286 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196649 1.523549 21.459591 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205907 -0.052212 25.123384 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007485 1.447591 24.743936 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000101 3.115832 21.415631 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197337 4.668409 21.421441 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.002801 4.640656 24.669146 ( 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 -0.000080 6.228885 21.456457 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197326 7.825477 21.466014 ( 0.0000, 0.0000, 0.0000) 68 O 3.200291 -0.032373 26.800551 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.205072 6.214382 24.561020 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.201621 3.120738 24.567921 ( 0.0000, 0.0000, 1.1000) 71 O 2.006032 1.494331 24.780621 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.003519 7.788133 24.753243 ( 0.0000, 0.0000, 1.1000) 73 H 0.728405 6.131636 26.619487 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:17:58 -3.88 +inf -519.499897 3 1 +6.0741 iter: 2 19:18:53 -3.08 -2.47 -521.030567 3 1 +3.5694 iter: 3 19:19:48 -3.25 -2.00 -519.272052 3 1 +5.7576 iter: 4 19:20:43 -4.10 -3.58 -519.273245 2 1 +5.7550 iter: 5 19:21:38 -4.35 -3.72 -519.273894 3 1 +5.7707 iter: 6 19:22:33 -5.27 -3.75 -519.273067 2 1 +5.7577 iter: 7 19:23:28 -5.59 -4.11 -519.273345 2 1 +5.7622 iter: 8 19:24:23 -5.94 -4.13 -519.273385 2 1 +5.7632 iter: 9 19:25:19 -6.14 -4.30 -519.273513 2 1 +5.7668 Converged after 9 iterations. Dipole moment: (-57.336178, -57.394213, -0.140516) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.764494) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012044) 1 O ( 0.000000, 0.000000, 0.027750) 2 O ( 0.000000, 0.000000, -0.020730) 3 O ( 0.000000, 0.000000, -0.020749) 4 O ( 0.000000, 0.000000, -0.020521) 5 O ( 0.000000, 0.000000, 0.006431) 6 O ( 0.000000, 0.000000, -0.000895) 7 O ( 0.000000, 0.000000, -0.001064) 8 O ( 0.000000, 0.000000, 0.043537) 9 O ( 0.000000, 0.000000, -0.010364) 10 O ( 0.000000, 0.000000, -0.000809) 11 O ( 0.000000, 0.000000, -0.000744) 12 O ( 0.000000, 0.000000, 0.266869) 13 O ( 0.000000, 0.000000, 0.044640) 14 O ( 0.000000, 0.000000, -0.005120) 15 O ( 0.000000, 0.000000, 0.026670) 16 O ( 0.000000, 0.000000, -0.022850) 17 O ( 0.000000, 0.000000, -0.022954) 18 O ( 0.000000, 0.000000, -0.006066) 19 O ( 0.000000, 0.000000, 0.011051) 20 O ( 0.000000, 0.000000, -0.001022) 21 O ( 0.000000, 0.000000, -0.001308) 22 O ( 0.000000, 0.000000, -0.032635) 23 O ( 0.000000, 0.000000, 0.075295) 24 O ( 0.000000, 0.000000, -0.001480) 25 O ( 0.000000, 0.000000, -0.000845) 26 O ( 0.000000, 0.000000, 0.023898) 27 O ( 0.000000, 0.000000, 0.049930) 28 O ( 0.000000, 0.000000, 0.040398) 29 O ( 0.000000, 0.000000, -0.019608) 30 O ( 0.000000, 0.000000, 0.025616) 31 O ( 0.000000, 0.000000, -0.026588) 32 O ( 0.000000, 0.000000, -0.026630) 33 O ( 0.000000, 0.000000, -0.005679) 34 O ( 0.000000, 0.000000, 0.002148) 35 O ( 0.000000, 0.000000, -0.000762) 36 O ( 0.000000, 0.000000, -0.000908) 37 O ( 0.000000, 0.000000, 0.024415) 38 O ( 0.000000, 0.000000, 0.057576) 39 O ( 0.000000, 0.000000, 0.001905) 40 O ( 0.000000, 0.000000, 0.002613) 41 O ( 0.000000, 0.000000, 0.058504) 42 O ( 0.000000, 0.000000, 0.035570) 43 O ( 0.000000, 0.000000, 0.037687) 44 O ( 0.000000, 0.000000, 0.162537) 45 O ( 0.000000, 0.000000, 0.163108) 46 O ( 0.000000, 0.000000, 0.162750) 47 Ru ( 0.000000, 0.000000, -0.354491) 48 Ru ( 0.000000, 0.000000, 0.655316) 49 Ru ( 0.000000, 0.000000, -0.096347) 50 Ru ( 0.000000, 0.000000, 0.089516) 51 Ru ( 0.000000, 0.000000, -0.163808) 52 Ru ( 0.000000, 0.000000, 0.041106) 53 Ru ( 0.000000, 0.000000, -0.006927) 54 Ru ( 0.000000, 0.000000, 0.718902) 55 Ru ( 0.000000, 0.000000, -0.245015) 56 Ru ( 0.000000, 0.000000, 0.655238) 57 Ru ( 0.000000, 0.000000, -0.100397) 58 Ru ( 0.000000, 0.000000, 0.001769) 59 Ru ( 0.000000, 0.000000, -0.087875) 60 Ru ( 0.000000, 0.000000, -0.032071) 61 Ru ( 0.000000, 0.000000, -0.464666) 62 Ru ( 0.000000, 0.000000, -0.390254) 63 Ru ( 0.000000, 0.000000, 0.661120) 64 Ru ( 0.000000, 0.000000, -0.096357) 65 Ru ( 0.000000, 0.000000, 0.065334) 66 Ru ( 0.000000, 0.000000, 0.112349) 67 Ru ( 0.000000, 0.000000, -0.139953) 68 O ( 0.000000, 0.000000, -0.013336) 69 Ni ( 0.000000, 0.000000, 0.991619) 70 Ni ( 0.000000, 0.000000, 1.183464) 71 O ( 0.000000, 0.000000, 0.044163) 72 Ni ( 0.000000, 0.000000, 1.174326) 73 H ( 0.000000, 0.000000, -0.000714) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +391.799496 Potential: -544.982307 External: +0.000000 XC: -389.821050 Entropy (-ST): -0.360755 Local: +23.910726 -------------------------- Free energy: -519.453890 Extrapolated: -519.273513 Dipole-layer corrected work functions: 5.631627, 6.057940 eV Spin contamination: 2.831360 electrons Fermi level: -5.84478 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.05723 0.32864 -5.80855 0.10879 0 338 -6.03398 0.32592 -5.75859 0.05046 0 339 -5.95460 0.29997 -5.69270 0.01519 0 340 -5.92115 0.27387 -5.69186 0.01495 1 337 -6.05053 0.32798 -5.79145 0.08535 1 338 -5.97402 0.30996 -5.73352 0.03250 1 339 -5.95038 0.29735 -5.68570 0.01329 1 340 -5.91181 0.26419 -5.61192 0.00313 No gap Forces in eV/Ang: 0 O 0.00106 0.00101 -0.32408 1 O -0.00005 0.00139 0.36866 2 O -0.48100 -0.00988 -0.68332 3 O 0.48008 -0.01110 -0.68261 4 O -0.00074 -0.00042 -0.01639 5 O -0.00119 -0.01251 0.53813 6 O 0.01037 0.02560 -0.08949 7 O -0.00919 0.02679 -0.09035 8 O 0.00582 0.01122 0.08018 9 O 0.00128 -0.01455 0.02685 10 O 0.02974 -0.01975 -0.00763 11 O -0.02961 -0.02205 -0.00699 12 O -0.00594 -0.11118 0.15211 13 O -0.04500 0.00271 -0.01150 14 O -0.00053 0.00727 -0.31187 15 O -0.00056 0.01814 0.36681 16 O -0.48497 0.00656 -0.67830 17 O 0.48477 0.00695 -0.67783 18 O -0.00075 -0.00430 0.00487 19 O -0.00227 0.03488 0.22247 20 O -0.05589 0.01146 -0.08893 21 O 0.05474 0.01137 -0.08811 22 O 0.00570 0.05111 -0.01168 23 O 0.00089 -0.00823 0.00344 24 O -0.03815 -0.01207 -0.00466 25 O 0.03494 -0.00757 -0.00535 26 O 0.00711 0.02062 0.06071 27 O -0.01293 0.01405 -0.00900 28 O 0.00080 0.02076 -0.01010 29 O -0.00174 -0.00071 -0.33113 30 O -0.00032 -0.00955 0.33156 31 O -0.45964 0.00673 -0.68095 32 O 0.46000 0.00588 -0.68096 33 O -0.00011 0.00238 -0.00708 34 O -0.00379 0.02480 0.58579 35 O 0.02155 -0.01754 -0.10182 36 O -0.02157 -0.01843 -0.10307 37 O 0.00372 0.01902 -0.04894 38 O 0.00168 -0.00381 0.02294 39 O 0.00929 0.01326 -0.01381 40 O -0.00518 0.01117 -0.01455 41 O 0.04041 0.02864 0.05867 42 O -0.07324 0.00088 0.01042 43 O 0.06817 -0.00194 0.00824 44 O -0.00022 -0.00906 1.63335 45 O -0.00007 0.00086 1.63370 46 O 0.00045 0.00408 1.63477 47 Ru 0.00011 0.01633 1.62950 48 Ru 0.00119 -0.00019 -2.52816 49 Ru 0.00041 -0.00565 0.22781 50 Ru -0.00226 0.00719 -0.35150 51 Ru -0.00056 -0.01538 -0.02099 52 Ru 0.00197 0.03063 -0.02335 53 Ru -0.00096 -0.02828 0.01719 54 Ru 0.00462 0.04586 -0.11774 55 Ru 0.00034 0.00789 1.67852 56 Ru -0.00072 -0.00197 -2.50469 57 Ru 0.00221 -0.03827 0.37586 58 Ru 0.00442 0.04222 -0.26090 59 Ru 0.00158 0.03147 -0.00086 60 Ru 0.00275 -0.00609 -0.02526 61 Ru 0.00514 -0.01738 -0.03487 62 Ru -0.00011 -0.02520 1.63146 63 Ru -0.00018 -0.00344 -2.52629 64 Ru 0.00076 0.05073 0.42846 65 Ru 0.00152 -0.04262 -0.28446 66 Ru -0.00006 -0.01778 -0.00581 67 Ru 0.00177 -0.00674 -0.02389 68 O 0.00555 -0.00764 -0.03741 69 Ni 0.00309 -0.00502 -0.00603 70 Ni 0.00062 0.00198 -0.01183 71 O 0.03868 -0.03184 -0.00654 72 Ni 0.00445 -0.01526 -0.03726 73 H -0.01970 0.00003 -0.01913 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197681 0.002583 20.149102 ( 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 0.004236 0.095499 23.342344 ( 0.0000, 0.0000, 0.0000) 9 O 3.196793 0.005425 22.721075 ( 0.0000, 0.0000, 0.0000) 10 O 1.249128 1.570494 21.398004 ( 0.0000, 0.0000, 0.0000) 11 O 5.146144 1.570049 21.399013 ( 0.0000, 0.0000, 0.0000) 12 O 0.003433 0.097240 25.951323 ( 0.0000, 0.0000, 0.0000) 13 O 4.403264 1.489940 24.775401 ( 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 3.198000 3.118280 20.160434 ( 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 0.006444 3.075099 23.374818 ( 0.0000, 0.0000, 0.0000) 23 O 3.196254 3.106585 22.604916 ( 0.0000, 0.0000, 0.0000) 24 O 1.235695 4.668808 21.413601 ( 0.0000, 0.0000, 0.0000) 25 O 5.159918 4.669087 21.414389 ( 0.0000, 0.0000, 0.0000) 26 O 0.000247 3.043708 25.735390 ( 0.0000, 0.0000, 0.0000) 27 O 4.452746 4.671800 24.745059 ( 0.0000, 0.0000, 0.0000) 28 O 1.946419 4.678673 24.783088 ( 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 3.197921 6.226570 20.163955 ( 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 0.002077 6.134215 23.392246 ( 0.0000, 0.0000, 0.0000) 38 O 3.196952 6.239796 22.586078 ( 0.0000, 0.0000, 0.0000) 39 O 1.240617 7.785651 21.439319 ( 0.0000, 0.0000, 0.0000) 40 O 5.155563 7.785824 21.441374 ( 0.0000, 0.0000, 0.0000) 41 O -0.071788 6.154804 26.053085 ( 0.0000, 0.0000, 0.0000) 42 O 4.413208 7.779192 24.767827 ( 0.0000, 0.0000, 0.0000) 43 O 1.990018 7.767692 24.782057 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000413 0.021323 21.432981 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196574 1.524003 21.459750 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203368 -0.050790 25.123371 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009673 1.450138 24.738031 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000245 3.118891 21.416832 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197118 4.668178 21.421198 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.002179 4.640379 24.661947 ( 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 0.000262 6.226617 21.457732 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197110 7.825081 21.464875 ( 0.0000, 0.0000, 0.0000) 68 O 3.200320 -0.031225 26.802079 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.205255 6.213843 24.559082 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.201996 3.120845 24.566520 ( 0.0000, 0.0000, 1.1000) 71 O 2.007483 1.491727 24.780792 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.003878 7.787151 24.747931 ( 0.0000, 0.0000, 1.1000) 73 H 0.721795 6.131006 26.614204 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:27:44 -2.75 +inf -519.358119 3 1 +5.5154 iter: 2 19:28:39 -3.19 -2.63 -519.901324 3 1 +6.4082 iter: 3 19:29:34 -3.50 -2.22 -519.273441 3 1 +5.8013 iter: 4 19:30:29 -4.27 -3.32 -519.271627 2 1 +5.8132 iter: 5 19:31:24 -4.50 -3.45 -519.270188 2 1 +5.8146 iter: 6 19:32:19 -4.82 -3.59 -519.270090 2 1 +5.8274 iter: 7 19:33:14 -5.13 -3.67 -519.270192 2 1 +5.8006 iter: 8 19:34:09 -5.77 -3.52 -519.270137 2 1 +5.8269 iter: 9 19:35:05 -6.13 -3.75 -519.270119 2 1 +5.8251 iter: 10 19:36:00 -5.97 -3.80 -519.270342 2 1 +5.8268 iter: 11 19:36:55 -5.71 -3.86 -519.270288 2 1 +5.8169 iter: 12 19:37:50 -6.04 -3.81 -519.270964 2 1 +5.8365 iter: 13 19:38:45 -5.85 -3.76 -519.270396 2 1 +5.8215 iter: 14 19:39:40 -5.86 -4.06 -519.270466 2 1 +5.8197 iter: 15 19:40:36 -6.01 -4.09 -519.270329 2 1 +5.8153 Converged after 15 iterations. Dipole moment: (-57.457698, -57.305970, -0.149023) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.821853) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012027) 1 O ( 0.000000, 0.000000, 0.027756) 2 O ( 0.000000, 0.000000, -0.020904) 3 O ( 0.000000, 0.000000, -0.020917) 4 O ( 0.000000, 0.000000, -0.020387) 5 O ( 0.000000, 0.000000, 0.006750) 6 O ( 0.000000, 0.000000, -0.000853) 7 O ( 0.000000, 0.000000, -0.001026) 8 O ( 0.000000, 0.000000, 0.041382) 9 O ( 0.000000, 0.000000, -0.010607) 10 O ( 0.000000, 0.000000, -0.000763) 11 O ( 0.000000, 0.000000, -0.000731) 12 O ( 0.000000, 0.000000, 0.275548) 13 O ( 0.000000, 0.000000, 0.044693) 14 O ( 0.000000, 0.000000, -0.005377) 15 O ( 0.000000, 0.000000, 0.026867) 16 O ( 0.000000, 0.000000, -0.023013) 17 O ( 0.000000, 0.000000, -0.023099) 18 O ( 0.000000, 0.000000, -0.006003) 19 O ( 0.000000, 0.000000, 0.011127) 20 O ( 0.000000, 0.000000, -0.001024) 21 O ( 0.000000, 0.000000, -0.001335) 22 O ( 0.000000, 0.000000, -0.031934) 23 O ( 0.000000, 0.000000, 0.074887) 24 O ( 0.000000, 0.000000, -0.001462) 25 O ( 0.000000, 0.000000, -0.000824) 26 O ( 0.000000, 0.000000, 0.028537) 27 O ( 0.000000, 0.000000, 0.053839) 28 O ( 0.000000, 0.000000, 0.043524) 29 O ( 0.000000, 0.000000, -0.019848) 30 O ( 0.000000, 0.000000, 0.025773) 31 O ( 0.000000, 0.000000, -0.026475) 32 O ( 0.000000, 0.000000, -0.026503) 33 O ( 0.000000, 0.000000, -0.005584) 34 O ( 0.000000, 0.000000, 0.002200) 35 O ( 0.000000, 0.000000, -0.000750) 36 O ( 0.000000, 0.000000, -0.000906) 37 O ( 0.000000, 0.000000, 0.023474) 38 O ( 0.000000, 0.000000, 0.057117) 39 O ( 0.000000, 0.000000, 0.001678) 40 O ( 0.000000, 0.000000, 0.002401) 41 O ( 0.000000, 0.000000, 0.059512) 42 O ( 0.000000, 0.000000, 0.035595) 43 O ( 0.000000, 0.000000, 0.037444) 44 O ( 0.000000, 0.000000, 0.162418) 45 O ( 0.000000, 0.000000, 0.163025) 46 O ( 0.000000, 0.000000, 0.162718) 47 Ru ( 0.000000, 0.000000, -0.352259) 48 Ru ( 0.000000, 0.000000, 0.657286) 49 Ru ( 0.000000, 0.000000, -0.096535) 50 Ru ( 0.000000, 0.000000, 0.092838) 51 Ru ( 0.000000, 0.000000, -0.175123) 52 Ru ( 0.000000, 0.000000, 0.044507) 53 Ru ( 0.000000, 0.000000, -0.007265) 54 Ru ( 0.000000, 0.000000, 0.732860) 55 Ru ( 0.000000, 0.000000, -0.250708) 56 Ru ( 0.000000, 0.000000, 0.658082) 57 Ru ( 0.000000, 0.000000, -0.101912) 58 Ru ( 0.000000, 0.000000, 0.000847) 59 Ru ( 0.000000, 0.000000, -0.085930) 60 Ru ( 0.000000, 0.000000, -0.031578) 61 Ru ( 0.000000, 0.000000, -0.443294) 62 Ru ( 0.000000, 0.000000, -0.389294) 63 Ru ( 0.000000, 0.000000, 0.659660) 64 Ru ( 0.000000, 0.000000, -0.095732) 65 Ru ( 0.000000, 0.000000, 0.065949) 66 Ru ( 0.000000, 0.000000, 0.107558) 67 Ru ( 0.000000, 0.000000, -0.140886) 68 O ( 0.000000, 0.000000, -0.012142) 69 Ni ( 0.000000, 0.000000, 0.994571) 70 Ni ( 0.000000, 0.000000, 1.184321) 71 O ( 0.000000, 0.000000, 0.043165) 72 Ni ( 0.000000, 0.000000, 1.175352) 73 H ( 0.000000, 0.000000, -0.000656) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +392.081571 Potential: -545.214807 External: +0.000000 XC: -389.877112 Entropy (-ST): -0.360648 Local: +23.920343 -------------------------- Free energy: -519.450653 Extrapolated: -519.270329 Dipole-layer corrected work functions: 5.629823, 6.081946 eV Spin contamination: 2.821079 electrons Fermi level: -5.85588 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.07144 0.32892 -5.81635 0.10401 0 338 -6.04407 0.32578 -5.76674 0.04798 0 339 -5.96775 0.30118 -5.70371 0.01517 0 340 -5.93238 0.27400 -5.70333 0.01506 1 337 -6.05953 0.32775 -5.79923 0.08120 1 338 -5.98538 0.31007 -5.74347 0.03183 1 339 -5.96095 0.29701 -5.69693 0.01332 1 340 -5.92301 0.26430 -5.62188 0.00306 No gap Forces in eV/Ang: 0 O 0.00118 0.00523 -0.31781 1 O -0.00008 0.00069 0.36892 2 O -0.47745 -0.00979 -0.67967 3 O 0.47659 -0.01102 -0.67900 4 O -0.00031 -0.00680 0.00769 5 O -0.00082 -0.00736 0.50783 6 O 0.01132 0.02492 -0.08799 7 O -0.01035 0.02640 -0.08891 8 O 0.01474 0.09085 0.12080 9 O -0.00139 -0.00774 0.00367 10 O 0.00249 0.00867 0.00414 11 O -0.00632 0.01515 0.00523 12 O -0.00394 0.03611 -0.11807 13 O -0.03297 -0.00580 -0.02496 14 O -0.00053 0.00358 -0.30715 15 O -0.00056 0.01790 0.37071 16 O -0.48230 0.00672 -0.67511 17 O 0.48218 0.00712 -0.67471 18 O -0.00186 -0.01587 0.04622 19 O -0.00121 0.04209 0.23713 20 O -0.05464 0.01215 -0.08765 21 O 0.05328 0.01210 -0.08645 22 O 0.00195 -0.01157 -0.05193 23 O -0.00200 -0.01190 0.04736 24 O 0.03484 -0.00358 -0.02862 25 O -0.03566 -0.00710 -0.02384 26 O 0.01049 0.12342 0.00439 27 O -0.05087 0.01176 -0.00524 28 O 0.02029 0.01562 0.00494 29 O -0.00183 -0.00066 -0.32737 30 O -0.00040 -0.00893 0.33218 31 O -0.45753 0.00658 -0.67747 32 O 0.45788 0.00581 -0.67752 33 O -0.00211 -0.00882 0.01603 34 O -0.00195 0.01361 0.59556 35 O 0.02232 -0.01598 -0.09940 36 O -0.02259 -0.01713 -0.10072 37 O 0.00452 -0.02369 0.05795 38 O 0.00051 -0.02524 0.05926 39 O -0.00997 0.00241 -0.02346 40 O -0.00432 -0.00099 -0.02275 41 O -0.07606 -0.02621 -0.12185 42 O 0.04554 0.01156 -0.01669 43 O -0.12348 -0.00658 -0.00735 44 O -0.00025 -0.00776 1.64008 45 O -0.00002 -0.00058 1.63753 46 O 0.00055 0.00392 1.64048 47 Ru 0.00013 0.01626 1.63868 48 Ru 0.00110 0.00101 -2.52599 49 Ru 0.00069 -0.00325 0.22140 50 Ru -0.00175 0.00853 -0.35181 51 Ru 0.00619 -0.01048 0.03630 52 Ru 0.00822 -0.00662 -0.02128 53 Ru 0.12663 -0.03334 0.13455 54 Ru -0.05672 -0.23994 0.10998 55 Ru 0.00033 0.00728 1.68307 56 Ru -0.00092 -0.00212 -2.50270 57 Ru 0.00218 -0.03727 0.36540 58 Ru 0.00451 0.04720 -0.25895 59 Ru -0.01220 -0.14507 -0.05269 60 Ru 0.01217 0.01505 -0.05201 61 Ru -0.01321 0.02974 0.16936 62 Ru -0.00007 -0.02470 1.63716 63 Ru -0.00023 -0.00480 -2.52127 64 Ru 0.00065 0.05050 0.41965 65 Ru 0.00202 -0.04977 -0.28689 66 Ru -0.00314 0.12455 -0.10310 67 Ru 0.01675 0.02636 -0.01002 68 O 0.00266 -0.00333 -0.14789 69 Ni 0.02106 -0.00824 0.01116 70 Ni 0.01005 -0.01196 0.00411 71 O -0.00530 0.02727 -0.03419 72 Ni -0.00348 0.04316 0.01607 73 H 0.09575 0.00419 0.07524 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197700 0.002187 20.149535 ( 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 0.003952 0.098791 23.345108 ( 0.0000, 0.0000, 0.0000) 9 O 3.196714 0.005688 22.720785 ( 0.0000, 0.0000, 0.0000) 10 O 1.248959 1.570812 21.397868 ( 0.0000, 0.0000, 0.0000) 11 O 5.146092 1.570566 21.398896 ( 0.0000, 0.0000, 0.0000) 12 O 0.003100 0.098177 25.948875 ( 0.0000, 0.0000, 0.0000) 13 O 4.402807 1.489872 24.776202 ( 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 3.197971 3.117743 20.161604 ( 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 0.005716 3.073072 23.374486 ( 0.0000, 0.0000, 0.0000) 23 O 3.196081 3.106365 22.606376 ( 0.0000, 0.0000, 0.0000) 24 O 1.236642 4.668903 21.412452 ( 0.0000, 0.0000, 0.0000) 25 O 5.158825 4.668872 21.413462 ( 0.0000, 0.0000, 0.0000) 26 O -0.000667 3.046267 25.735524 ( 0.0000, 0.0000, 0.0000) 27 O 4.450503 4.672098 24.747344 ( 0.0000, 0.0000, 0.0000) 28 O 1.947546 4.678844 24.785498 ( 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 3.197911 6.226608 20.164722 ( 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 0.001758 6.132604 23.396105 ( 0.0000, 0.0000, 0.0000) 38 O 3.196956 6.239472 22.587979 ( 0.0000, 0.0000, 0.0000) 39 O 1.239856 7.785818 21.439745 ( 0.0000, 0.0000, 0.0000) 40 O 5.155665 7.786027 21.441859 ( 0.0000, 0.0000, 0.0000) 41 O -0.069321 6.152516 26.055063 ( 0.0000, 0.0000, 0.0000) 42 O 4.416055 7.779079 24.767049 ( 0.0000, 0.0000, 0.0000) 43 O 1.985666 7.767502 24.780845 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000329 0.021782 21.435201 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196659 1.524136 21.459563 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205399 -0.052142 25.123781 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008066 1.447696 24.741648 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000009 3.116764 21.415853 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197327 4.668346 21.421073 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.002589 4.640541 24.667145 ( 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 0.000016 6.228277 21.456434 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197298 7.825245 21.465458 ( 0.0000, 0.0000, 0.0000) 68 O 3.200321 -0.032256 26.800224 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.205201 6.214079 24.560590 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.201732 3.120819 24.567577 ( 0.0000, 0.0000, 1.1000) 71 O 2.006695 1.493502 24.780524 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.003645 7.787919 24.751387 ( 0.0000, 0.0000, 1.1000) 73 H 0.726344 6.131471 26.617418 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:43:00 -3.03 +inf -519.342424 3 1 +5.9466 iter: 2 19:43:55 -3.43 -2.74 -519.685554 3 1 +4.7204 iter: 3 19:44:50 -3.82 -2.31 -519.277339 2 1 +5.7657 iter: 4 19:45:46 -4.55 -3.44 -519.274997 3 1 +5.7498 iter: 5 19:46:41 -4.84 -3.43 -519.274151 2 1 +5.7551 iter: 6 19:47:36 -5.00 -3.58 -519.274132 2 1 +5.7671 iter: 7 19:48:31 -5.75 -3.81 -519.274052 2 1 +5.7583 iter: 8 19:49:26 -5.82 -3.74 -519.274393 2 1 +5.7732 iter: 9 19:50:21 -6.31 -3.80 -519.274237 2 1 +5.7690 iter: 10 19:51:17 -6.11 -3.91 -519.274326 2 1 +5.7714 iter: 11 19:52:12 -5.79 -3.95 -519.274203 2 1 +5.7686 iter: 12 19:53:07 -5.96 -4.06 -519.274455 2 1 +5.7777 iter: 13 19:54:02 -6.23 -4.00 -519.274189 2 1 +5.7723 iter: 14 19:54:58 -6.37 -4.21 -519.274219 2 1 +5.7756 Converged after 14 iterations. Dipole moment: (-57.353869, -57.307494, -0.143206) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.772623) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012221) 1 O ( 0.000000, 0.000000, 0.027650) 2 O ( 0.000000, 0.000000, -0.021189) 3 O ( 0.000000, 0.000000, -0.021207) 4 O ( 0.000000, 0.000000, -0.020370) 5 O ( 0.000000, 0.000000, 0.006674) 6 O ( 0.000000, 0.000000, -0.000915) 7 O ( 0.000000, 0.000000, -0.001088) 8 O ( 0.000000, 0.000000, 0.042874) 9 O ( 0.000000, 0.000000, -0.010405) 10 O ( 0.000000, 0.000000, -0.000791) 11 O ( 0.000000, 0.000000, -0.000726) 12 O ( 0.000000, 0.000000, 0.269232) 13 O ( 0.000000, 0.000000, 0.044652) 14 O ( 0.000000, 0.000000, -0.005446) 15 O ( 0.000000, 0.000000, 0.026667) 16 O ( 0.000000, 0.000000, -0.023271) 17 O ( 0.000000, 0.000000, -0.023370) 18 O ( 0.000000, 0.000000, -0.005988) 19 O ( 0.000000, 0.000000, 0.011220) 20 O ( 0.000000, 0.000000, -0.001078) 21 O ( 0.000000, 0.000000, -0.001374) 22 O ( 0.000000, 0.000000, -0.032502) 23 O ( 0.000000, 0.000000, 0.075115) 24 O ( 0.000000, 0.000000, -0.001434) 25 O ( 0.000000, 0.000000, -0.000782) 26 O ( 0.000000, 0.000000, 0.025246) 27 O ( 0.000000, 0.000000, 0.051502) 28 O ( 0.000000, 0.000000, 0.041608) 29 O ( 0.000000, 0.000000, -0.019797) 30 O ( 0.000000, 0.000000, 0.025662) 31 O ( 0.000000, 0.000000, -0.026797) 32 O ( 0.000000, 0.000000, -0.026837) 33 O ( 0.000000, 0.000000, -0.005610) 34 O ( 0.000000, 0.000000, 0.002350) 35 O ( 0.000000, 0.000000, -0.000794) 36 O ( 0.000000, 0.000000, -0.000946) 37 O ( 0.000000, 0.000000, 0.023722) 38 O ( 0.000000, 0.000000, 0.057719) 39 O ( 0.000000, 0.000000, 0.001768) 40 O ( 0.000000, 0.000000, 0.002485) 41 O ( 0.000000, 0.000000, 0.058767) 42 O ( 0.000000, 0.000000, 0.035567) 43 O ( 0.000000, 0.000000, 0.037586) 44 O ( 0.000000, 0.000000, 0.162481) 45 O ( 0.000000, 0.000000, 0.163172) 46 O ( 0.000000, 0.000000, 0.163071) 47 Ru ( 0.000000, 0.000000, -0.358249) 48 Ru ( 0.000000, 0.000000, 0.655742) 49 Ru ( 0.000000, 0.000000, -0.097899) 50 Ru ( 0.000000, 0.000000, 0.092512) 51 Ru ( 0.000000, 0.000000, -0.170359) 52 Ru ( 0.000000, 0.000000, 0.042291) 53 Ru ( 0.000000, 0.000000, -0.006999) 54 Ru ( 0.000000, 0.000000, 0.726029) 55 Ru ( 0.000000, 0.000000, -0.253696) 56 Ru ( 0.000000, 0.000000, 0.659809) 57 Ru ( 0.000000, 0.000000, -0.101694) 58 Ru ( 0.000000, 0.000000, 0.001399) 59 Ru ( 0.000000, 0.000000, -0.085104) 60 Ru ( 0.000000, 0.000000, -0.032253) 61 Ru ( 0.000000, 0.000000, -0.459754) 62 Ru ( 0.000000, 0.000000, -0.392671) 63 Ru ( 0.000000, 0.000000, 0.662645) 64 Ru ( 0.000000, 0.000000, -0.096939) 65 Ru ( 0.000000, 0.000000, 0.067046) 66 Ru ( 0.000000, 0.000000, 0.110840) 67 Ru ( 0.000000, 0.000000, -0.137815) 68 O ( 0.000000, 0.000000, -0.012872) 69 Ni ( 0.000000, 0.000000, 0.992683) 70 Ni ( 0.000000, 0.000000, 1.182755) 71 O ( 0.000000, 0.000000, 0.043869) 72 Ni ( 0.000000, 0.000000, 1.174687) 73 H ( 0.000000, 0.000000, -0.000696) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +391.828470 Potential: -544.988818 External: +0.000000 XC: -389.830894 Entropy (-ST): -0.360424 Local: +23.897235 -------------------------- Free energy: -519.454431 Extrapolated: -519.274219 Dipole-layer corrected work functions: 5.630808, 6.065284 eV Spin contamination: 2.849708 electrons Fermi level: -5.84805 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06170 0.32875 -5.81059 0.10701 0 338 -6.03631 0.32579 -5.76060 0.04940 0 339 -5.95834 0.30026 -5.69573 0.01513 0 340 -5.92388 0.27335 -5.69496 0.01490 1 337 -6.05314 0.32791 -5.79383 0.08423 1 338 -5.97707 0.30987 -5.73635 0.03225 1 339 -5.95324 0.29709 -5.68864 0.01321 1 340 -5.91523 0.26437 -5.61480 0.00311 No gap Forces in eV/Ang: 0 O 0.00113 0.00147 -0.32257 1 O -0.00001 0.00111 0.36747 2 O -0.47775 -0.01024 -0.68009 3 O 0.47683 -0.01145 -0.67937 4 O -0.00063 -0.00386 -0.00057 5 O -0.00196 -0.00992 0.52599 6 O 0.01076 0.02591 -0.08643 7 O -0.00952 0.02711 -0.08745 8 O 0.00500 0.07967 0.09618 9 O -0.00377 -0.01546 0.01502 10 O 0.01340 -0.00684 -0.00827 11 O -0.01965 -0.00210 -0.00756 12 O -0.00330 -0.04427 0.04191 13 O -0.03036 -0.00727 0.00699 14 O -0.00057 0.00699 -0.30820 15 O -0.00050 0.01855 0.36839 16 O -0.48446 0.00692 -0.67549 17 O 0.48428 0.00731 -0.67501 18 O -0.00151 -0.01790 0.03000 19 O -0.00206 0.03681 0.23006 20 O -0.05521 0.01090 -0.08610 21 O 0.05410 0.01075 -0.08543 22 O -0.00370 0.01396 -0.02673 23 O -0.00186 -0.00326 0.03413 24 O -0.00219 -0.00385 -0.01013 25 O -0.00409 -0.00659 -0.00771 26 O -0.00258 0.07656 0.01495 27 O -0.04974 0.01393 0.01368 28 O 0.01517 0.02361 0.01780 29 O -0.00199 -0.00112 -0.32731 30 O -0.00028 -0.01007 0.33275 31 O -0.45829 0.00677 -0.67785 32 O 0.45863 0.00594 -0.67788 33 O -0.00090 -0.00096 0.01345 34 O -0.00400 0.02223 0.59559 35 O 0.02190 -0.01711 -0.09840 36 O -0.02188 -0.01798 -0.09967 37 O -0.00298 -0.01778 0.01970 38 O 0.00046 -0.01293 0.05633 39 O -0.00872 0.00593 0.00057 40 O -0.00611 0.00338 0.00037 41 O -0.01223 -0.02427 0.00368 42 O -0.01415 0.00443 0.00465 43 O -0.03678 -0.01109 -0.00331 44 O -0.00022 -0.00900 1.64132 45 O -0.00006 0.00188 1.63908 46 O 0.00046 0.00291 1.63993 47 Ru 0.00010 0.01681 1.63420 48 Ru 0.00119 0.00094 -2.52704 49 Ru 0.00026 -0.00475 0.22987 50 Ru -0.00212 0.00750 -0.35335 51 Ru 0.00087 -0.01185 -0.00543 52 Ru -0.00045 0.00008 -0.01373 53 Ru -0.00081 -0.02211 -0.00117 54 Ru 0.00551 0.02131 -0.00935 55 Ru 0.00033 0.00732 1.68099 56 Ru -0.00075 -0.00131 -2.50562 57 Ru 0.00205 -0.03758 0.37464 58 Ru 0.00446 0.04320 -0.25860 59 Ru 0.00216 0.01046 -0.00236 60 Ru 0.00010 0.00200 -0.00671 61 Ru 0.00357 -0.01896 -0.02878 62 Ru -0.00011 -0.02515 1.63380 63 Ru -0.00017 -0.00510 -2.52494 64 Ru 0.00068 0.05061 0.42661 65 Ru 0.00158 -0.04449 -0.28740 66 Ru 0.00118 -0.00281 0.00827 67 Ru -0.00016 0.00303 -0.00488 68 O -0.00325 -0.01712 -0.03298 69 Ni 0.00359 0.00296 -0.00249 70 Ni 0.00326 -0.00280 -0.00909 71 O 0.00915 0.02023 -0.00489 72 Ni 0.00749 0.00088 -0.01320 73 H 0.03416 0.00376 0.01838 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197682 0.001982 20.149941 ( 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 0.003858 0.102366 23.347413 ( 0.0000, 0.0000, 0.0000) 9 O 3.196554 0.005613 22.720654 ( 0.0000, 0.0000, 0.0000) 10 O 1.248893 1.571128 21.397721 ( 0.0000, 0.0000, 0.0000) 11 O 5.145903 1.571135 21.398709 ( 0.0000, 0.0000, 0.0000) 12 O 0.002674 0.097585 25.949275 ( 0.0000, 0.0000, 0.0000) 13 O 4.402267 1.489620 24.777016 ( 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 3.197902 3.117298 20.162837 ( 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 0.005100 3.072317 23.373755 ( 0.0000, 0.0000, 0.0000) 23 O 3.195881 3.106253 22.607902 ( 0.0000, 0.0000, 0.0000) 24 O 1.237630 4.669091 21.411682 ( 0.0000, 0.0000, 0.0000) 25 O 5.157616 4.668801 21.412827 ( 0.0000, 0.0000, 0.0000) 26 O -0.001477 3.048709 25.735359 ( 0.0000, 0.0000, 0.0000) 27 O 4.448589 4.672311 24.750422 ( 0.0000, 0.0000, 0.0000) 28 O 1.948187 4.679337 24.788436 ( 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 3.197894 6.226495 20.165531 ( 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 0.001523 6.131082 23.398444 ( 0.0000, 0.0000, 0.0000) 38 O 3.196945 6.239175 22.590172 ( 0.0000, 0.0000, 0.0000) 39 O 1.239160 7.785842 21.440372 ( 0.0000, 0.0000, 0.0000) 40 O 5.155674 7.785990 21.442427 ( 0.0000, 0.0000, 0.0000) 41 O -0.068172 6.150490 26.057079 ( 0.0000, 0.0000, 0.0000) 42 O 4.417362 7.779346 24.767054 ( 0.0000, 0.0000, 0.0000) 43 O 1.982960 7.767095 24.780379 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000356 0.021954 21.436086 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196647 1.524638 21.459590 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205574 -0.053090 25.122918 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007636 1.447291 24.743094 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000046 3.116968 21.415343 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197373 4.668328 21.421504 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.002571 4.640397 24.668847 ( 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 -0.000110 6.228262 21.456197 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197256 7.824917 21.465897 ( 0.0000, 0.0000, 0.0000) 68 O 3.200089 -0.033524 26.799261 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.205018 6.214261 24.561717 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.201491 3.121199 24.568258 ( 0.0000, 0.0000, 1.1000) 71 O 2.006228 1.495098 24.780498 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.003746 7.788363 24.752951 ( 0.0000, 0.0000, 1.1000) 73 H 0.729655 6.131800 26.618805 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:57:23 -3.51 +inf -519.360616 3 1 +5.4425 iter: 2 19:58:18 -3.38 -2.66 -519.942897 3 1 +6.3438 iter: 3 19:59:14 -3.64 -2.21 -519.274605 3 1 +5.7530 iter: 4 20:00:09 -4.42 -3.53 -519.274638 2 1 +5.7566 iter: 5 20:01:04 -4.81 -3.63 -519.274632 2 1 +5.7720 iter: 6 20:02:00 -5.14 -3.78 -519.274346 2 1 +5.7589 iter: 7 20:02:55 -5.64 -3.80 -519.275019 2 1 +5.7743 iter: 8 20:03:50 -5.82 -3.78 -519.274547 2 1 +5.7673 iter: 9 20:04:46 -6.21 -4.00 -519.274643 2 1 +5.7675 iter: 10 20:05:41 -6.32 -4.02 -519.274630 2 1 +5.7615 Converged after 10 iterations. Dipole moment: (-57.280674, -57.221277, -0.143350) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.765675) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011925) 1 O ( 0.000000, 0.000000, 0.027866) 2 O ( 0.000000, 0.000000, -0.020587) 3 O ( 0.000000, 0.000000, -0.020606) 4 O ( 0.000000, 0.000000, -0.020432) 5 O ( 0.000000, 0.000000, 0.006449) 6 O ( 0.000000, 0.000000, -0.000905) 7 O ( 0.000000, 0.000000, -0.001083) 8 O ( 0.000000, 0.000000, 0.043941) 9 O ( 0.000000, 0.000000, -0.010470) 10 O ( 0.000000, 0.000000, -0.000894) 11 O ( 0.000000, 0.000000, -0.000801) 12 O ( 0.000000, 0.000000, 0.268073) 13 O ( 0.000000, 0.000000, 0.044262) 14 O ( 0.000000, 0.000000, -0.005277) 15 O ( 0.000000, 0.000000, 0.026788) 16 O ( 0.000000, 0.000000, -0.022717) 17 O ( 0.000000, 0.000000, -0.022821) 18 O ( 0.000000, 0.000000, -0.006075) 19 O ( 0.000000, 0.000000, 0.011015) 20 O ( 0.000000, 0.000000, -0.001059) 21 O ( 0.000000, 0.000000, -0.001348) 22 O ( 0.000000, 0.000000, -0.032537) 23 O ( 0.000000, 0.000000, 0.075002) 24 O ( 0.000000, 0.000000, -0.001453) 25 O ( 0.000000, 0.000000, -0.000809) 26 O ( 0.000000, 0.000000, 0.022649) 27 O ( 0.000000, 0.000000, 0.050435) 28 O ( 0.000000, 0.000000, 0.040292) 29 O ( 0.000000, 0.000000, -0.019526) 30 O ( 0.000000, 0.000000, 0.025735) 31 O ( 0.000000, 0.000000, -0.026161) 32 O ( 0.000000, 0.000000, -0.026207) 33 O ( 0.000000, 0.000000, -0.005713) 34 O ( 0.000000, 0.000000, 0.002151) 35 O ( 0.000000, 0.000000, -0.000762) 36 O ( 0.000000, 0.000000, -0.000915) 37 O ( 0.000000, 0.000000, 0.023969) 38 O ( 0.000000, 0.000000, 0.057521) 39 O ( 0.000000, 0.000000, 0.001837) 40 O ( 0.000000, 0.000000, 0.002561) 41 O ( 0.000000, 0.000000, 0.059008) 42 O ( 0.000000, 0.000000, 0.035477) 43 O ( 0.000000, 0.000000, 0.037570) 44 O ( 0.000000, 0.000000, 0.162037) 45 O ( 0.000000, 0.000000, 0.162639) 46 O ( 0.000000, 0.000000, 0.162480) 47 Ru ( 0.000000, 0.000000, -0.349179) 48 Ru ( 0.000000, 0.000000, 0.655247) 49 Ru ( 0.000000, 0.000000, -0.097214) 50 Ru ( 0.000000, 0.000000, 0.090759) 51 Ru ( 0.000000, 0.000000, -0.164865) 52 Ru ( 0.000000, 0.000000, 0.040510) 53 Ru ( 0.000000, 0.000000, -0.008098) 54 Ru ( 0.000000, 0.000000, 0.718424) 55 Ru ( 0.000000, 0.000000, -0.247423) 56 Ru ( 0.000000, 0.000000, 0.655684) 57 Ru ( 0.000000, 0.000000, -0.101108) 58 Ru ( 0.000000, 0.000000, 0.001322) 59 Ru ( 0.000000, 0.000000, -0.087191) 60 Ru ( 0.000000, 0.000000, -0.032093) 61 Ru ( 0.000000, 0.000000, -0.465757) 62 Ru ( 0.000000, 0.000000, -0.385184) 63 Ru ( 0.000000, 0.000000, 0.660010) 64 Ru ( 0.000000, 0.000000, -0.096192) 65 Ru ( 0.000000, 0.000000, 0.065159) 66 Ru ( 0.000000, 0.000000, 0.115173) 67 Ru ( 0.000000, 0.000000, -0.140599) 68 O ( 0.000000, 0.000000, -0.013344) 69 Ni ( 0.000000, 0.000000, 0.991908) 70 Ni ( 0.000000, 0.000000, 1.180941) 71 O ( 0.000000, 0.000000, 0.043795) 72 Ni ( 0.000000, 0.000000, 1.172899) 73 H ( 0.000000, 0.000000, -0.000719) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +391.598883 Potential: -544.831529 External: +0.000000 XC: -389.758327 Entropy (-ST): -0.360987 Local: +23.896837 -------------------------- Free energy: -519.455124 Extrapolated: -519.274630 Dipole-layer corrected work functions: 5.629842, 6.064752 eV Spin contamination: 2.825957 electrons Fermi level: -5.84730 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06087 0.32874 -5.81101 0.10871 0 338 -6.03635 0.32590 -5.76125 0.05059 0 339 -5.95760 0.30026 -5.69567 0.01533 0 340 -5.92410 0.27430 -5.69517 0.01518 1 337 -6.05357 0.32803 -5.79499 0.08665 1 338 -5.97612 0.30978 -5.73609 0.03254 1 339 -5.95183 0.29666 -5.68942 0.01360 1 340 -5.91385 0.26367 -5.61362 0.00308 No gap Forces in eV/Ang: 0 O 0.00121 0.00103 -0.31697 1 O 0.00003 0.00123 0.37264 2 O -0.47829 -0.01015 -0.67918 3 O 0.47734 -0.01136 -0.67848 4 O -0.00161 -0.00826 0.00498 5 O -0.00215 -0.01447 0.53294 6 O 0.00948 0.02570 -0.08320 7 O -0.00831 0.02693 -0.08418 8 O 0.00101 0.17183 0.14833 9 O -0.00614 -0.01954 0.03432 10 O 0.01321 -0.00303 -0.00017 11 O -0.02623 0.00843 -0.00183 12 O -0.00674 -0.08141 0.03570 13 O -0.04031 -0.02344 0.01842 14 O -0.00058 0.00788 -0.30591 15 O -0.00046 0.01910 0.37644 16 O -0.48390 0.00695 -0.67446 17 O 0.48368 0.00734 -0.67396 18 O -0.00254 -0.03254 0.05775 19 O -0.00214 0.03808 0.23538 20 O -0.05662 0.01085 -0.08179 21 O 0.05531 0.01075 -0.08097 22 O -0.00898 0.00031 -0.04085 23 O -0.00562 -0.00747 0.06184 24 O 0.00346 -0.00397 -0.01140 25 O -0.01670 -0.01334 -0.00802 26 O -0.01478 0.13211 0.03464 27 O -0.11228 0.00348 0.05722 28 O 0.03670 0.03034 0.04564 29 O -0.00179 -0.00171 -0.32777 30 O -0.00025 -0.01020 0.33780 31 O -0.45895 0.00665 -0.67700 32 O 0.45929 0.00581 -0.67703 33 O -0.00172 0.00201 0.03447 34 O -0.00389 0.02499 0.61044 35 O 0.02023 -0.01648 -0.09506 36 O -0.02029 -0.01741 -0.09641 37 O -0.00365 -0.05125 0.05851 38 O -0.00123 -0.01276 0.09243 39 O -0.02557 0.00479 0.01763 40 O -0.00559 0.00104 0.01452 41 O -0.03093 -0.06181 -0.01293 42 O 0.00654 0.02829 0.01482 43 O -0.09235 -0.01781 -0.00491 44 O -0.00019 -0.00885 1.63783 45 O -0.00002 0.00158 1.63662 46 O 0.00050 0.00328 1.63922 47 Ru 0.00011 0.01559 1.63361 48 Ru 0.00120 0.00061 -2.52268 49 Ru 0.00001 -0.00565 0.23230 50 Ru -0.00202 0.00366 -0.34215 51 Ru 0.00189 0.00886 -0.01299 52 Ru -0.00000 -0.00363 0.00186 53 Ru 0.01302 0.03751 0.01534 54 Ru 0.00604 0.01635 -0.08921 55 Ru 0.00033 0.00743 1.68131 56 Ru -0.00076 -0.00253 -2.49874 57 Ru 0.00171 -0.04002 0.37471 58 Ru 0.00484 0.04209 -0.25390 59 Ru -0.00295 -0.02837 0.01466 60 Ru 0.00012 -0.00190 -0.00569 61 Ru 0.00170 0.02147 0.00428 62 Ru -0.00010 -0.02402 1.63490 63 Ru -0.00018 -0.00354 -2.52071 64 Ru 0.00038 0.04919 0.42977 65 Ru 0.00172 -0.03842 -0.27384 66 Ru 0.00165 0.01451 -0.01180 67 Ru 0.00272 0.01226 -0.00853 68 O -0.00724 -0.02078 -0.04510 69 Ni -0.00286 -0.02649 0.00302 70 Ni -0.00435 0.00065 0.00203 71 O -0.00276 0.06217 -0.00461 72 Ni 0.00223 -0.00793 -0.00927 73 H -0.00280 -0.00184 -0.02232 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197592 0.001583 20.150183 ( 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 0.003779 0.111186 23.353079 ( 0.0000, 0.0000, 0.0000) 9 O 3.196225 0.004912 22.721614 ( 0.0000, 0.0000, 0.0000) 10 O 1.248983 1.571457 21.397776 ( 0.0000, 0.0000, 0.0000) 11 O 5.145249 1.572076 21.398594 ( 0.0000, 0.0000, 0.0000) 12 O 0.002012 0.094287 25.950219 ( 0.0000, 0.0000, 0.0000) 13 O 4.400912 1.488158 24.778141 ( 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 3.197746 3.116070 20.165979 ( 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 0.004337 3.071968 23.371462 ( 0.0000, 0.0000, 0.0000) 23 O 3.195530 3.105618 22.610562 ( 0.0000, 0.0000, 0.0000) 24 O 1.238961 4.669408 21.411211 ( 0.0000, 0.0000, 0.0000) 25 O 5.155658 4.668523 21.412464 ( 0.0000, 0.0000, 0.0000) 26 O -0.002573 3.054370 25.735906 ( 0.0000, 0.0000, 0.0000) 27 O 4.444289 4.672065 24.755650 ( 0.0000, 0.0000, 0.0000) 28 O 1.949153 4.679939 24.792645 ( 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 6.226302 20.167329 ( 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 0.001361 6.128259 23.401676 ( 0.0000, 0.0000, 0.0000) 38 O 3.196858 6.238961 22.594570 ( 0.0000, 0.0000, 0.0000) 39 O 1.237956 7.785814 21.441662 ( 0.0000, 0.0000, 0.0000) 40 O 5.155406 7.785770 21.443452 ( 0.0000, 0.0000, 0.0000) 41 O -0.068434 6.146988 26.057906 ( 0.0000, 0.0000, 0.0000) 42 O 4.418921 7.781897 24.767902 ( 0.0000, 0.0000, 0.0000) 43 O 1.978399 7.766572 24.780159 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000325 0.022731 21.436143 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196643 1.525675 21.460231 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206036 -0.052014 25.122452 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007604 1.446795 24.740920 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000233 3.115817 21.415363 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197425 4.668004 21.421870 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.002303 4.640899 24.671417 ( 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 -0.000197 6.228821 21.455253 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197278 7.824624 21.466224 ( 0.0000, 0.0000, 0.0000) 68 O 3.199567 -0.034883 26.797515 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.204586 6.213385 24.562646 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.201089 3.121797 24.569119 ( 0.0000, 0.0000, 1.1000) 71 O 2.005372 1.498474 24.780483 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.003857 7.788666 24.753552 ( 0.0000, 0.0000, 1.1000) 73 H 0.730903 6.131722 26.617829 ( 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 20:08:07 -3.10 +inf -519.388733 3 1 +5.9578 iter: 2 20:09:03 -3.25 -2.62 -520.041555 3 1 +4.2517 iter: 3 20:09:59 -3.50 -2.18 -519.278398 2 1 +5.7320 iter: 4 20:10:54 -4.36 -3.31 -519.275741 3 1 +5.7108 iter: 5 20:11:50 -4.72 -3.46 -519.273984 3 1 +5.6890 iter: 6 20:12:46 -4.93 -3.62 -519.272960 2 1 +5.6629 iter: 7 20:13:42 -5.28 -3.64 -519.275601 2 1 +5.7005 iter: 8 20:14:38 -5.65 -3.44 -519.273106 2 1 +5.6700 iter: 9 20:15:34 -5.79 -3.75 -519.273015 2 1 +5.6650 iter: 10 20:16:30 -5.91 -3.82 -519.272939 2 1 +5.6598 iter: 11 20:17:26 -6.10 -3.82 -519.274118 2 1 +5.6787 iter: 12 20:18:22 -5.77 -3.63 -519.272948 2 1 +5.6586 iter: 13 20:19:18 -5.71 -3.84 -519.272902 2 1 +5.6619 iter: 14 20:20:14 -5.90 -3.98 -519.272868 2 1 +5.6636 iter: 15 20:21:10 -6.29 -4.12 -519.272825 2 1 +5.6623 Converged after 15 iterations. Dipole moment: (-57.115019, -57.269577, -0.145079) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.666694) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012018) 1 O ( 0.000000, 0.000000, 0.027796) 2 O ( 0.000000, 0.000000, -0.021176) 3 O ( 0.000000, 0.000000, -0.021202) 4 O ( 0.000000, 0.000000, -0.020683) 5 O ( 0.000000, 0.000000, 0.006211) 6 O ( 0.000000, 0.000000, -0.000974) 7 O ( 0.000000, 0.000000, -0.001162) 8 O ( 0.000000, 0.000000, 0.046419) 9 O ( 0.000000, 0.000000, -0.011094) 10 O ( 0.000000, 0.000000, -0.001279) 11 O ( 0.000000, 0.000000, -0.001083) 12 O ( 0.000000, 0.000000, 0.271329) 13 O ( 0.000000, 0.000000, 0.042896) 14 O ( 0.000000, 0.000000, -0.005398) 15 O ( 0.000000, 0.000000, 0.026604) 16 O ( 0.000000, 0.000000, -0.023247) 17 O ( 0.000000, 0.000000, -0.023365) 18 O ( 0.000000, 0.000000, -0.006228) 19 O ( 0.000000, 0.000000, 0.011146) 20 O ( 0.000000, 0.000000, -0.001072) 21 O ( 0.000000, 0.000000, -0.001349) 22 O ( 0.000000, 0.000000, -0.033300) 23 O ( 0.000000, 0.000000, 0.074448) 24 O ( 0.000000, 0.000000, -0.001709) 25 O ( 0.000000, 0.000000, -0.001107) 26 O ( 0.000000, 0.000000, 0.019275) 27 O ( 0.000000, 0.000000, 0.045866) 28 O ( 0.000000, 0.000000, 0.035729) 29 O ( 0.000000, 0.000000, -0.019478) 30 O ( 0.000000, 0.000000, 0.025585) 31 O ( 0.000000, 0.000000, -0.026870) 32 O ( 0.000000, 0.000000, -0.026932) 33 O ( 0.000000, 0.000000, -0.005867) 34 O ( 0.000000, 0.000000, 0.002152) 35 O ( 0.000000, 0.000000, -0.000796) 36 O ( 0.000000, 0.000000, -0.000949) 37 O ( 0.000000, 0.000000, 0.023459) 38 O ( 0.000000, 0.000000, 0.057332) 39 O ( 0.000000, 0.000000, 0.001782) 40 O ( 0.000000, 0.000000, 0.002530) 41 O ( 0.000000, 0.000000, 0.059922) 42 O ( 0.000000, 0.000000, 0.034848) 43 O ( 0.000000, 0.000000, 0.037377) 44 O ( 0.000000, 0.000000, 0.162228) 45 O ( 0.000000, 0.000000, 0.162677) 46 O ( 0.000000, 0.000000, 0.163145) 47 Ru ( 0.000000, 0.000000, -0.358181) 48 Ru ( 0.000000, 0.000000, 0.655894) 49 Ru ( 0.000000, 0.000000, -0.096566) 50 Ru ( 0.000000, 0.000000, 0.090272) 51 Ru ( 0.000000, 0.000000, -0.162550) 52 Ru ( 0.000000, 0.000000, 0.037305) 53 Ru ( 0.000000, 0.000000, -0.009045) 54 Ru ( 0.000000, 0.000000, 0.719129) 55 Ru ( 0.000000, 0.000000, -0.252831) 56 Ru ( 0.000000, 0.000000, 0.657149) 57 Ru ( 0.000000, 0.000000, -0.101211) 58 Ru ( 0.000000, 0.000000, 0.003789) 59 Ru ( 0.000000, 0.000000, -0.095096) 60 Ru ( 0.000000, 0.000000, -0.032357) 61 Ru ( 0.000000, 0.000000, -0.495907) 62 Ru ( 0.000000, 0.000000, -0.393941) 63 Ru ( 0.000000, 0.000000, 0.664075) 64 Ru ( 0.000000, 0.000000, -0.097950) 65 Ru ( 0.000000, 0.000000, 0.066616) 66 Ru ( 0.000000, 0.000000, 0.117424) 67 Ru ( 0.000000, 0.000000, -0.146074) 68 O ( 0.000000, 0.000000, -0.014092) 69 Ni ( 0.000000, 0.000000, 0.987911) 70 Ni ( 0.000000, 0.000000, 1.173665) 71 O ( 0.000000, 0.000000, 0.043123) 72 Ni ( 0.000000, 0.000000, 1.167966) 73 H ( 0.000000, 0.000000, -0.000793) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +390.898879 Potential: -544.240484 External: +0.000000 XC: -389.663291 Entropy (-ST): -0.360808 Local: +23.912474 -------------------------- Free energy: -519.453229 Extrapolated: -519.272825 Dipole-layer corrected work functions: 5.629725, 6.069882 eV Spin contamination: 2.907832 electrons Fermi level: -5.84980 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06140 0.32856 -5.81691 0.11374 0 338 -6.03835 0.32583 -5.76633 0.05283 0 339 -5.96059 0.30055 -5.69855 0.01544 0 340 -5.92540 0.27311 -5.69822 0.01534 1 337 -6.05849 0.32828 -5.80315 0.09410 1 338 -5.97738 0.30923 -5.74020 0.03349 1 339 -5.95230 0.29532 -5.69213 0.01365 1 340 -5.91399 0.26103 -5.61685 0.00313 No gap Forces in eV/Ang: 0 O 0.00110 -0.00220 -0.32145 1 O 0.00019 0.00189 0.36836 2 O -0.47826 -0.00997 -0.68008 3 O 0.47716 -0.01124 -0.67933 4 O -0.00211 -0.00477 -0.00271 5 O -0.00261 -0.01528 0.55332 6 O 0.00852 0.02725 -0.08377 7 O -0.00710 0.02825 -0.08499 8 O 0.01034 0.01181 -0.05196 9 O -0.00710 -0.00547 0.01873 10 O 0.02068 -0.02208 -0.00916 11 O -0.02606 -0.02370 -0.01032 12 O 0.00802 -0.01635 0.02892 13 O -0.02885 -0.01083 0.01434 14 O -0.00061 0.00525 -0.30814 15 O -0.00041 0.01867 0.37400 16 O -0.48317 0.00661 -0.67555 17 O 0.48291 0.00700 -0.67495 18 O -0.00283 0.00008 -0.02531 19 O -0.00167 0.03709 0.22311 20 O -0.05849 0.00881 -0.07762 21 O 0.05729 0.00869 -0.07724 22 O -0.00365 0.03654 0.01583 23 O -0.00121 -0.00009 0.01476 24 O -0.05558 -0.00562 0.01092 25 O 0.05339 -0.00755 0.01410 26 O -0.01506 0.01502 0.01706 27 O -0.06291 -0.01305 0.01109 28 O 0.02359 0.02331 0.00723 29 O -0.00188 0.00344 -0.32883 30 O -0.00012 -0.01075 0.33363 31 O -0.45839 0.00681 -0.67804 32 O 0.45870 0.00596 -0.67809 33 O -0.00220 0.01042 -0.00562 34 O -0.00484 0.02634 0.60505 35 O 0.02069 -0.01751 -0.09601 36 O -0.02032 -0.01842 -0.09743 37 O -0.00869 -0.00359 -0.05437 38 O -0.00043 0.00869 0.02822 39 O -0.00587 0.00786 0.02387 40 O 0.00665 0.01200 0.02324 41 O 0.02756 -0.00138 0.05014 42 O -0.04731 0.00629 -0.00413 43 O 0.03602 -0.01844 0.00365 44 O -0.00016 -0.00873 1.63927 45 O -0.00007 0.00207 1.63833 46 O 0.00040 0.00304 1.63839 47 Ru 0.00008 0.01565 1.62893 48 Ru 0.00134 0.00099 -2.52345 49 Ru -0.00067 -0.00559 0.23916 50 Ru -0.00223 0.00992 -0.34452 51 Ru -0.01284 0.00678 0.03315 52 Ru -0.00398 -0.04449 0.00566 53 Ru -0.05028 -0.01207 -0.03659 54 Ru -0.00659 0.09566 0.12173 55 Ru 0.00033 0.00729 1.67683 56 Ru -0.00073 -0.00023 -2.50024 57 Ru 0.00159 -0.04048 0.40077 58 Ru 0.00495 0.03828 -0.25144 59 Ru -0.00045 0.05769 -0.01508 60 Ru -0.00514 0.01146 0.04827 61 Ru -0.03480 0.00035 -0.05939 62 Ru -0.00009 -0.02387 1.63042 63 Ru -0.00008 -0.00589 -2.52347 64 Ru 0.00024 0.04597 0.44585 65 Ru 0.00083 -0.04208 -0.27650 66 Ru -0.01070 -0.03863 0.04062 67 Ru -0.00984 -0.00013 0.03506 68 O -0.01709 -0.00412 0.02466 69 Ni -0.00940 0.01610 0.00491 70 Ni -0.00636 0.00698 0.00236 71 O 0.01487 -0.00005 0.01870 72 Ni -0.01938 -0.01216 0.00484 73 H -0.01756 -0.00774 -0.03299 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197559 0.001558 20.150230 ( 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 0.003933 0.111593 23.352197 ( 0.0000, 0.0000, 0.0000) 9 O 3.196121 0.004891 22.721832 ( 0.0000, 0.0000, 0.0000) 10 O 1.249147 1.571328 21.397654 ( 0.0000, 0.0000, 0.0000) 11 O 5.144999 1.571961 21.398450 ( 0.0000, 0.0000, 0.0000) 12 O 0.002024 0.093797 25.950789 ( 0.0000, 0.0000, 0.0000) 13 O 4.400591 1.487968 24.778273 ( 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 3.197697 3.116138 20.165854 ( 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 0.004244 3.072195 23.371431 ( 0.0000, 0.0000, 0.0000) 23 O 3.195494 3.105605 22.610908 ( 0.0000, 0.0000, 0.0000) 24 O 1.238647 4.669434 21.411308 ( 0.0000, 0.0000, 0.0000) 25 O 5.155927 4.668498 21.412610 ( 0.0000, 0.0000, 0.0000) 26 O -0.002824 3.054558 25.735914 ( 0.0000, 0.0000, 0.0000) 27 O 4.443573 4.671787 24.756154 ( 0.0000, 0.0000, 0.0000) 28 O 1.949345 4.680101 24.793012 ( 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 3.197791 6.226376 20.167375 ( 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 0.001245 6.127998 23.401366 ( 0.0000, 0.0000, 0.0000) 38 O 3.196852 6.239096 22.595055 ( 0.0000, 0.0000, 0.0000) 39 O 1.237810 7.785871 21.442002 ( 0.0000, 0.0000, 0.0000) 40 O 5.155487 7.785863 21.443768 ( 0.0000, 0.0000, 0.0000) 41 O -0.068572 6.146707 26.058121 ( 0.0000, 0.0000, 0.0000) 42 O 4.418592 7.782177 24.767869 ( 0.0000, 0.0000, 0.0000) 43 O 1.978500 7.766398 24.780210 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000481 0.022759 21.436417 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196606 1.525529 21.460277 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205511 -0.052298 25.122283 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007458 1.447420 24.741860 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000259 3.116757 21.415061 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197384 4.668122 21.422519 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.002633 4.640746 24.670828 ( 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 -0.000355 6.228262 21.455728 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197165 7.824488 21.466622 ( 0.0000, 0.0000, 0.0000) 68 O 3.199333 -0.035033 26.797394 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.204426 6.213540 24.562785 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.200997 3.122017 24.569252 ( 0.0000, 0.0000, 1.1000) 71 O 2.005446 1.498659 24.780648 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.003635 7.788569 24.753628 ( 0.0000, 0.0000, 1.1000) 73 H 0.730880 6.131617 26.617343 ( 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 20:23:35 -4.11 +inf -519.361765 3 1 +5.8222 iter: 2 20:24:30 -3.50 -2.69 -519.890056 3 1 +4.3935 iter: 3 20:25:24 -3.64 -2.23 -519.274733 2 1 +5.6291 iter: 4 20:26:19 -4.49 -3.60 -519.274254 2 1 +5.6316 iter: 5 20:27:14 -4.87 -3.75 -519.273384 2 1 +5.6366 iter: 6 20:28:09 -5.45 -4.02 -519.272926 2 1 +5.6214 iter: 7 20:29:04 -5.65 -3.85 -519.273494 2 1 +5.6413 iter: 8 20:29:59 -6.33 -3.95 -519.273174 2 1 +5.6376 iter: 9 20:30:54 -6.58 -4.22 -519.273162 2 1 +5.6388 Converged after 9 iterations. Dipole moment: (-57.051839, -57.228552, -0.145629) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.638257) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011754) 1 O ( 0.000000, 0.000000, 0.027678) 2 O ( 0.000000, 0.000000, -0.021047) 3 O ( 0.000000, 0.000000, -0.021074) 4 O ( 0.000000, 0.000000, -0.020427) 5 O ( 0.000000, 0.000000, 0.006073) 6 O ( 0.000000, 0.000000, -0.001034) 7 O ( 0.000000, 0.000000, -0.001213) 8 O ( 0.000000, 0.000000, 0.045924) 9 O ( 0.000000, 0.000000, -0.011105) 10 O ( 0.000000, 0.000000, -0.001224) 11 O ( 0.000000, 0.000000, -0.001054) 12 O ( 0.000000, 0.000000, 0.269671) 13 O ( 0.000000, 0.000000, 0.042775) 14 O ( 0.000000, 0.000000, -0.005378) 15 O ( 0.000000, 0.000000, 0.026376) 16 O ( 0.000000, 0.000000, -0.023219) 17 O ( 0.000000, 0.000000, -0.023339) 18 O ( 0.000000, 0.000000, -0.006107) 19 O ( 0.000000, 0.000000, 0.010907) 20 O ( 0.000000, 0.000000, -0.001077) 21 O ( 0.000000, 0.000000, -0.001350) 22 O ( 0.000000, 0.000000, -0.033029) 23 O ( 0.000000, 0.000000, 0.074275) 24 O ( 0.000000, 0.000000, -0.001784) 25 O ( 0.000000, 0.000000, -0.001202) 26 O ( 0.000000, 0.000000, 0.019550) 27 O ( 0.000000, 0.000000, 0.042983) 28 O ( 0.000000, 0.000000, 0.033698) 29 O ( 0.000000, 0.000000, -0.019361) 30 O ( 0.000000, 0.000000, 0.025261) 31 O ( 0.000000, 0.000000, -0.026878) 32 O ( 0.000000, 0.000000, -0.026943) 33 O ( 0.000000, 0.000000, -0.005771) 34 O ( 0.000000, 0.000000, 0.002087) 35 O ( 0.000000, 0.000000, -0.000830) 36 O ( 0.000000, 0.000000, -0.000979) 37 O ( 0.000000, 0.000000, 0.023512) 38 O ( 0.000000, 0.000000, 0.057208) 39 O ( 0.000000, 0.000000, 0.001832) 40 O ( 0.000000, 0.000000, 0.002571) 41 O ( 0.000000, 0.000000, 0.059768) 42 O ( 0.000000, 0.000000, 0.034852) 43 O ( 0.000000, 0.000000, 0.037318) 44 O ( 0.000000, 0.000000, 0.162586) 45 O ( 0.000000, 0.000000, 0.162697) 46 O ( 0.000000, 0.000000, 0.162847) 47 Ru ( 0.000000, 0.000000, -0.357279) 48 Ru ( 0.000000, 0.000000, 0.657657) 49 Ru ( 0.000000, 0.000000, -0.096258) 50 Ru ( 0.000000, 0.000000, 0.088515) 51 Ru ( 0.000000, 0.000000, -0.161507) 52 Ru ( 0.000000, 0.000000, 0.038372) 53 Ru ( 0.000000, 0.000000, -0.009896) 54 Ru ( 0.000000, 0.000000, 0.721890) 55 Ru ( 0.000000, 0.000000, -0.250782) 56 Ru ( 0.000000, 0.000000, 0.653307) 57 Ru ( 0.000000, 0.000000, -0.100915) 58 Ru ( 0.000000, 0.000000, 0.004182) 59 Ru ( 0.000000, 0.000000, -0.096954) 60 Ru ( 0.000000, 0.000000, -0.032393) 61 Ru ( 0.000000, 0.000000, -0.505849) 62 Ru ( 0.000000, 0.000000, -0.395523) 63 Ru ( 0.000000, 0.000000, 0.662787) 64 Ru ( 0.000000, 0.000000, -0.097855) 65 Ru ( 0.000000, 0.000000, 0.066565) 66 Ru ( 0.000000, 0.000000, 0.115970) 67 Ru ( 0.000000, 0.000000, -0.144185) 68 O ( 0.000000, 0.000000, -0.014266) 69 Ni ( 0.000000, 0.000000, 0.983116) 70 Ni ( 0.000000, 0.000000, 1.169377) 71 O ( 0.000000, 0.000000, 0.042906) 72 Ni ( 0.000000, 0.000000, 1.169652) 73 H ( 0.000000, 0.000000, -0.000806) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +390.746735 Potential: -544.108334 External: +0.000000 XC: -389.645175 Entropy (-ST): -0.361032 Local: +23.914128 -------------------------- Free energy: -519.453678 Extrapolated: -519.273162 Dipole-layer corrected work functions: 5.630507, 6.072333 eV Spin contamination: 2.914395 electrons Fermi level: -5.85142 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06159 0.32843 -5.82029 0.11640 0 338 -6.03932 0.32573 -5.76873 0.05353 0 339 -5.96221 0.30055 -5.70026 0.01546 0 340 -5.92704 0.27314 -5.69965 0.01528 1 337 -6.06008 0.32828 -5.80669 0.09673 1 338 -5.97867 0.30908 -5.74220 0.03372 1 339 -5.95377 0.29522 -5.69362 0.01362 1 340 -5.91532 0.26070 -5.61881 0.00315 No gap Forces in eV/Ang: 0 O 0.00100 0.00009 -0.32226 1 O 0.00013 0.00133 0.37132 2 O -0.48094 -0.01022 -0.68092 3 O 0.47985 -0.01153 -0.68020 4 O -0.00182 0.01386 0.00209 5 O -0.00239 -0.01807 0.53168 6 O 0.00789 0.02671 -0.08560 7 O -0.00653 0.02763 -0.08679 8 O 0.00999 -0.11088 -0.20078 9 O -0.00328 0.01160 0.00236 10 O 0.04009 -0.03930 -0.01026 11 O -0.03744 -0.05555 -0.01037 12 O 0.00501 0.02466 0.01325 13 O -0.00427 0.01739 -0.00039 14 O -0.00074 0.00563 -0.31115 15 O -0.00041 0.01982 0.37270 16 O -0.48396 0.00666 -0.67566 17 O 0.48373 0.00708 -0.67510 18 O -0.00170 0.01464 -0.08536 19 O -0.00238 0.03981 0.23352 20 O -0.05960 0.00921 -0.08196 21 O 0.05840 0.00908 -0.08165 22 O 0.00261 0.07819 0.05994 23 O -0.00074 0.02136 -0.01219 24 O -0.09493 -0.02147 0.01080 25 O 0.10400 -0.01173 0.01183 26 O -0.00714 -0.10028 0.00226 27 O -0.02168 -0.03189 -0.00401 28 O 0.03058 0.01456 -0.00161 29 O -0.00189 0.00125 -0.33015 30 O -0.00017 -0.01103 0.33408 31 O -0.45974 0.00697 -0.67839 32 O 0.46005 0.00614 -0.67851 33 O -0.00175 0.01877 -0.03267 34 O -0.00481 0.02652 0.58120 35 O 0.02013 -0.01718 -0.09682 36 O -0.01987 -0.01810 -0.09822 37 O -0.00586 0.00479 -0.11424 38 O -0.00284 0.01149 -0.03162 39 O 0.01871 0.02285 0.00858 40 O 0.01201 0.03222 0.00991 41 O 0.02869 0.06136 0.05524 42 O -0.07487 -0.02542 -0.00735 43 O 0.12175 -0.00905 0.01791 44 O -0.00017 -0.00934 1.63497 45 O -0.00006 0.00209 1.63533 46 O 0.00042 0.00367 1.63765 47 Ru 0.00010 0.01605 1.63070 48 Ru 0.00132 0.00069 -2.52400 49 Ru -0.00074 -0.00554 0.23976 50 Ru -0.00186 0.00956 -0.34282 51 Ru -0.00637 0.01332 0.03343 52 Ru -0.00434 -0.03162 0.01077 53 Ru -0.02850 0.00122 -0.05407 54 Ru -0.00685 0.07348 0.08394 55 Ru 0.00033 0.00663 1.67884 56 Ru -0.00079 -0.00191 -2.49839 57 Ru 0.00158 -0.04140 0.40223 58 Ru 0.00516 0.04051 -0.25912 59 Ru 0.00020 0.01084 -0.01202 60 Ru -0.00594 0.00214 0.03359 61 Ru -0.02340 0.00253 -0.01335 62 Ru -0.00003 -0.02360 1.63128 63 Ru -0.00009 -0.00398 -2.52310 64 Ru 0.00014 0.04705 0.44703 65 Ru 0.00147 -0.04268 -0.27578 66 Ru -0.00350 -0.01085 0.01459 67 Ru -0.01011 -0.00169 0.01564 68 O -0.00923 0.00431 0.03947 69 Ni -0.01230 0.01178 0.01486 70 Ni -0.00570 0.00641 0.00183 71 O 0.03163 -0.04184 0.01917 72 Ni -0.02019 -0.01360 0.01280 73 H -0.01204 -0.00731 -0.02325 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196495 0.001654 20.151736 ( 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 0.009408 0.114856 23.312708 ( 0.0000, 0.0000, 0.0000) 9 O 3.192844 0.005176 22.728338 ( 0.0000, 0.0000, 0.0000) 10 O 1.255344 1.566073 21.393332 ( 0.0000, 0.0000, 0.0000) 11 O 5.136477 1.566247 21.393477 ( 0.0000, 0.0000, 0.0000) 12 O 0.002944 0.079988 25.969886 ( 0.0000, 0.0000, 0.0000) 13 O 4.391030 1.483033 24.781374 ( 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 3.196165 3.120092 20.157135 ( 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 0.002011 3.081903 23.373519 ( 0.0000, 0.0000, 0.0000) 23 O 3.194582 3.106330 22.619984 ( 0.0000, 0.0000, 0.0000) 24 O 1.225148 4.669625 21.415481 ( 0.0000, 0.0000, 0.0000) 25 O 5.168636 4.667760 21.418304 ( 0.0000, 0.0000, 0.0000) 26 O -0.010333 3.052698 25.735543 ( 0.0000, 0.0000, 0.0000) 27 O 4.423611 4.661526 24.768811 ( 0.0000, 0.0000, 0.0000) 28 O 1.955102 4.684883 24.801585 ( 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 3.196803 6.229337 20.166605 ( 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 -0.002531 6.121721 23.385669 ( 0.0000, 0.0000, 0.0000) 38 O 3.196624 6.244153 22.606586 ( 0.0000, 0.0000, 0.0000) 39 O 1.234415 7.788236 21.452341 ( 0.0000, 0.0000, 0.0000) 40 O 5.158688 7.789793 21.453493 ( 0.0000, 0.0000, 0.0000) 41 O -0.074199 6.141806 26.064468 ( 0.0000, 0.0000, 0.0000) 42 O 4.404475 7.789176 24.766177 ( 0.0000, 0.0000, 0.0000) 43 O 1.988817 7.761208 24.782776 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.005802 0.023160 21.445107 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195253 1.519547 21.461407 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.187333 -0.061940 25.116712 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002541 1.468849 24.774375 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000979 3.149731 21.404822 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195800 4.672528 21.444460 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.014181 4.635014 24.648263 ( 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 -0.005560 6.208837 21.472679 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193177 7.820402 21.479499 ( 0.0000, 0.0000, 0.0000) 68 O 3.191804 -0.038604 26.795048 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.199218 6.219222 24.566758 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.198182 3.129046 24.573066 ( 0.0000, 0.0000, 1.1000) 71 O 2.009365 1.500560 24.786461 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004384 7.784610 24.755541 ( 0.0000, 0.0000, 1.1000) 73 H 0.727911 6.127889 26.600182 ( 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 20:33:18 -1.31 +inf -519.561804 3 1 +5.5642 iter: 2 20:34:14 -2.15 -2.38 -519.906497 4 1 +4.4924 iter: 3 20:35:09 -2.79 -2.18 -519.404388 3 1 +5.6641 iter: 4 20:36:04 -3.28 -2.41 -519.223143 3 1 +5.4363 iter: 5 20:36:59 -3.36 -2.70 -519.189109 3 1 +5.3582 iter: 6 20:37:54 -3.47 -2.80 -519.176579 3 1 +5.3563 iter: 7 20:38:49 -3.79 -2.89 -519.165394 3 1 +5.3950 iter: 8 20:39:44 -4.12 -2.98 -519.162797 2 1 +5.4401 iter: 9 20:40:40 -4.49 -3.04 -519.165394 2 1 +5.3940 iter: 10 20:41:35 -4.44 -2.94 -519.166828 2 1 +5.5087 iter: 11 20:42:30 -4.37 -2.97 -519.157914 2 1 +5.4740 iter: 12 20:43:25 -4.20 -3.18 -519.156176 2 1 +5.4630 iter: 13 20:44:21 -4.30 -3.28 -519.155119 2 1 +5.4144 iter: 14 20:45:16 -4.98 -3.29 -519.159059 2 1 +5.4697 iter: 15 20:46:11 -4.85 -3.22 -519.154582 2 1 +5.4269 iter: 16 20:47:06 -4.75 -3.51 -519.154598 2 1 +5.4159 iter: 17 20:48:01 -5.01 -3.57 -519.154447 2 1 +5.3910 iter: 18 20:48:57 -5.70 -3.56 -519.156513 2 1 +5.4206 iter: 19 20:49:52 -5.66 -3.44 -519.154522 2 1 +5.3984 iter: 20 20:50:47 -5.80 -3.64 -519.154442 2 1 +5.3993 iter: 21 20:51:42 -5.99 -3.67 -519.154251 2 1 +5.3973 iter: 22 20:52:38 -6.02 -3.66 -519.156584 2 1 +5.4224 iter: 23 20:53:33 -5.75 -3.48 -519.154125 2 1 +5.3987 iter: 24 20:54:28 -5.53 -3.74 -519.154006 2 1 +5.3980 iter: 25 20:55:23 -5.35 -3.83 -519.153929 2 1 +5.3979 iter: 26 20:56:19 -5.45 -3.93 -519.155640 2 1 +5.4216 iter: 27 20:57:14 -5.83 -3.70 -519.153958 2 1 +5.4014 iter: 28 20:58:09 -6.33 -4.14 -519.154072 2 1 +5.4052 Converged after 28 iterations. Dipole moment: (-54.962078, -55.861696, -0.161183) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.400780) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011989) 1 O ( 0.000000, 0.000000, 0.027697) 2 O ( 0.000000, 0.000000, -0.020633) 3 O ( 0.000000, 0.000000, -0.020625) 4 O ( 0.000000, 0.000000, -0.019906) 5 O ( 0.000000, 0.000000, 0.007844) 6 O ( 0.000000, 0.000000, -0.001152) 7 O ( 0.000000, 0.000000, -0.001369) 8 O ( 0.000000, 0.000000, 0.031377) 9 O ( 0.000000, 0.000000, -0.011436) 10 O ( 0.000000, 0.000000, -0.000220) 11 O ( 0.000000, 0.000000, -0.000580) 12 O ( 0.000000, 0.000000, 0.277032) 13 O ( 0.000000, 0.000000, 0.044478) 14 O ( 0.000000, 0.000000, -0.007473) 15 O ( 0.000000, 0.000000, 0.026461) 16 O ( 0.000000, 0.000000, -0.023146) 17 O ( 0.000000, 0.000000, -0.023140) 18 O ( 0.000000, 0.000000, -0.006856) 19 O ( 0.000000, 0.000000, 0.009736) 20 O ( 0.000000, 0.000000, -0.000743) 21 O ( 0.000000, 0.000000, -0.001023) 22 O ( 0.000000, 0.000000, -0.034615) 23 O ( 0.000000, 0.000000, 0.070508) 24 O ( 0.000000, 0.000000, -0.003247) 25 O ( 0.000000, 0.000000, -0.002695) 26 O ( 0.000000, 0.000000, 0.029345) 27 O ( 0.000000, 0.000000, 0.027856) 28 O ( 0.000000, 0.000000, 0.024589) 29 O ( 0.000000, 0.000000, -0.021014) 30 O ( 0.000000, 0.000000, 0.025615) 31 O ( 0.000000, 0.000000, -0.026805) 32 O ( 0.000000, 0.000000, -0.026797) 33 O ( 0.000000, 0.000000, -0.006350) 34 O ( 0.000000, 0.000000, 0.002449) 35 O ( 0.000000, 0.000000, -0.000605) 36 O ( 0.000000, 0.000000, -0.000827) 37 O ( 0.000000, 0.000000, 0.017825) 38 O ( 0.000000, 0.000000, 0.050286) 39 O ( 0.000000, 0.000000, 0.001198) 40 O ( 0.000000, 0.000000, 0.002022) 41 O ( 0.000000, 0.000000, 0.057372) 42 O ( 0.000000, 0.000000, 0.033740) 43 O ( 0.000000, 0.000000, 0.034396) 44 O ( 0.000000, 0.000000, 0.163008) 45 O ( 0.000000, 0.000000, 0.161824) 46 O ( 0.000000, 0.000000, 0.163218) 47 Ru ( 0.000000, 0.000000, -0.346166) 48 Ru ( 0.000000, 0.000000, 0.652618) 49 Ru ( 0.000000, 0.000000, -0.092646) 50 Ru ( 0.000000, 0.000000, 0.079308) 51 Ru ( 0.000000, 0.000000, -0.193570) 52 Ru ( 0.000000, 0.000000, 0.052672) 53 Ru ( 0.000000, 0.000000, -0.013643) 54 Ru ( 0.000000, 0.000000, 0.751640) 55 Ru ( 0.000000, 0.000000, -0.252161) 56 Ru ( 0.000000, 0.000000, 0.658595) 57 Ru ( 0.000000, 0.000000, -0.100407) 58 Ru ( 0.000000, 0.000000, 0.001975) 59 Ru ( 0.000000, 0.000000, -0.105244) 60 Ru ( 0.000000, 0.000000, -0.047406) 61 Ru ( 0.000000, 0.000000, -0.564945) 62 Ru ( 0.000000, 0.000000, -0.398441) 63 Ru ( 0.000000, 0.000000, 0.660025) 64 Ru ( 0.000000, 0.000000, -0.096923) 65 Ru ( 0.000000, 0.000000, 0.071252) 66 Ru ( 0.000000, 0.000000, 0.106493) 67 Ru ( 0.000000, 0.000000, -0.140277) 68 O ( 0.000000, 0.000000, -0.012646) 69 Ni ( 0.000000, 0.000000, 0.917805) 70 Ni ( 0.000000, 0.000000, 1.118033) 71 O ( 0.000000, 0.000000, 0.041545) 72 Ni ( 0.000000, 0.000000, 1.194594) 73 H ( 0.000000, 0.000000, -0.000775) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +391.625364 Potential: -544.760956 External: +0.000000 XC: -389.742203 Entropy (-ST): -0.364754 Local: +23.906101 -------------------------- Free energy: -519.336449 Extrapolated: -519.154072 Dipole-layer corrected work functions: 5.631134, 6.120148 eV Spin contamination: 3.030370 electrons Fermi level: -5.87564 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.07929 0.32775 -5.84679 0.11987 0 338 -6.04151 0.32167 -5.79725 0.05751 0 339 -5.98461 0.29946 -5.72493 0.01560 0 340 -5.95125 0.27313 -5.72298 0.01503 1 337 -6.07294 0.32701 -5.84761 0.12114 1 338 -6.00160 0.30849 -5.77200 0.03726 1 339 -5.97531 0.29336 -5.71750 0.01353 1 340 -5.93674 0.25747 -5.64468 0.00325 No gap Forces in eV/Ang: 0 O 0.00149 0.00799 -0.31659 1 O 0.00051 0.00307 0.36541 2 O -0.47853 -0.00736 -0.68242 3 O 0.47852 -0.00840 -0.68164 4 O 0.00599 -0.08672 0.09369 5 O -0.01694 -0.04576 0.54901 6 O 0.00224 0.01885 -0.08699 7 O -0.00311 0.02121 -0.09118 8 O 0.00318 0.17315 1.02347 9 O -0.01789 -0.02040 -0.07409 10 O -0.17087 0.23368 -0.03101 11 O 0.15699 0.23382 -0.01063 12 O 0.01652 0.40817 -0.35944 13 O 0.07898 0.08201 0.00840 14 O -0.00064 0.00941 -0.31441 15 O 0.00063 0.01346 0.37068 16 O -0.47954 0.00709 -0.67769 17 O 0.47954 0.00772 -0.67747 18 O 0.01404 0.03013 0.26910 19 O -0.00190 0.12810 0.18656 20 O -0.04709 0.01744 -0.08666 21 O 0.04516 0.01565 -0.08902 22 O -0.02018 -0.10805 -0.09473 23 O 0.00550 -0.04954 -0.08414 24 O 0.38657 0.10702 0.00875 25 O -0.44569 0.10738 -0.00770 26 O 0.00695 0.13950 0.20329 27 O 0.15048 0.14084 -0.03122 28 O -0.18074 -0.03062 -0.00282 29 O -0.00249 -0.00472 -0.33436 30 O 0.00008 -0.00406 0.34685 31 O -0.45618 0.00367 -0.67863 32 O 0.45625 0.00285 -0.67844 33 O 0.00157 -0.05586 0.15271 34 O -0.01673 -0.03118 0.64570 35 O 0.02355 -0.01203 -0.10869 36 O -0.02428 -0.01324 -0.11125 37 O -0.01931 -0.01227 0.28260 38 O -0.00619 -0.05378 -0.01798 39 O 0.04354 -0.09775 -0.00386 40 O -0.17040 -0.10534 0.00130 41 O -0.44049 0.07609 -0.45872 42 O 0.09166 -0.18384 -0.06443 43 O -0.30974 -0.08309 -0.06082 44 O -0.00025 -0.01109 1.64263 45 O 0.00000 0.00029 1.63903 46 O 0.00095 0.00602 1.64051 47 Ru -0.00006 0.02120 1.63743 48 Ru -0.00015 0.00479 -2.52387 49 Ru -0.00059 -0.00227 0.27631 50 Ru 0.00272 -0.06548 -0.36127 51 Ru 0.11329 0.09437 -0.33161 52 Ru -0.02795 0.16511 0.01668 53 Ru 0.34639 0.33008 0.20515 54 Ru -0.01492 -0.97503 -0.51561 55 Ru -0.00025 0.00270 1.67980 56 Ru -0.00136 -0.00874 -2.50883 57 Ru -0.00292 -0.02779 0.42476 58 Ru 0.00705 0.09476 -0.26053 59 Ru 0.01925 -1.28534 0.14907 60 Ru -0.01125 -0.17150 -0.35509 61 Ru 0.08619 0.25522 0.41798 62 Ru -0.00020 -0.02341 1.62922 63 Ru -0.00066 -0.00320 -2.52547 64 Ru -0.00208 0.04329 0.49386 65 Ru 0.00830 -0.02704 -0.25746 66 Ru 0.11318 0.85685 -0.44883 67 Ru 0.02513 0.14969 -0.19703 68 O -0.03910 -0.01477 -0.07604 69 Ni 0.03955 -0.14755 0.06524 70 Ni -0.03483 -0.18264 0.03604 71 O -0.21768 0.03444 -0.00352 72 Ni 0.04514 0.09111 0.04507 73 H 0.42862 -0.02718 0.30016 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197429 0.001454 20.150488 ( 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 0.004630 0.111785 23.347810 ( 0.0000, 0.0000, 0.0000) 9 O 3.195662 0.004973 22.722678 ( 0.0000, 0.0000, 0.0000) 10 O 1.249769 1.570875 21.396996 ( 0.0000, 0.0000, 0.0000) 11 O 5.144049 1.571389 21.397744 ( 0.0000, 0.0000, 0.0000) 12 O 0.002207 0.092583 25.952804 ( 0.0000, 0.0000, 0.0000) 13 O 4.399519 1.487587 24.778767 ( 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 3.197520 3.116728 20.164884 ( 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 0.003903 3.073272 23.371880 ( 0.0000, 0.0000, 0.0000) 23 O 3.195387 3.105644 22.611829 ( 0.0000, 0.0000, 0.0000) 24 O 1.237113 4.669574 21.411952 ( 0.0000, 0.0000, 0.0000) 25 O 5.157282 4.668543 21.413435 ( 0.0000, 0.0000, 0.0000) 26 O -0.003858 3.054081 25.736149 ( 0.0000, 0.0000, 0.0000) 27 O 4.441120 4.670559 24.757608 ( 0.0000, 0.0000, 0.0000) 28 O 1.949973 4.680656 24.793975 ( 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 3.197663 6.226807 20.167431 ( 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 0.000668 6.127205 23.399606 ( 0.0000, 0.0000, 0.0000) 38 O 3.196804 6.239818 22.596314 ( 0.0000, 0.0000, 0.0000) 39 O 1.237469 7.786113 21.443416 ( 0.0000, 0.0000, 0.0000) 40 O 5.155697 7.786339 21.445128 ( 0.0000, 0.0000, 0.0000) 41 O -0.069304 6.146275 26.058857 ( 0.0000, 0.0000, 0.0000) 42 O 4.416755 7.782702 24.767499 ( 0.0000, 0.0000, 0.0000) 43 O 1.979734 7.765642 24.780420 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001024 0.022975 21.437211 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196365 1.524711 21.460417 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203526 -0.052984 25.121697 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006770 1.449531 24.745546 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000321 3.119369 21.413980 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197125 4.668487 21.424991 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.004115 4.640340 24.668288 ( 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 -0.000880 6.226837 21.457535 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196645 7.824264 21.468080 ( 0.0000, 0.0000, 0.0000) 68 O 3.198292 -0.035428 26.797270 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.203762 6.214142 24.563347 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.200552 3.122615 24.569783 ( 0.0000, 0.0000, 1.1000) 71 O 2.005679 1.498926 24.781504 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.002570 7.788045 24.754129 ( 0.0000, 0.0000, 1.1000) 73 H 0.730927 6.131077 26.615503 ( 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 21:00:33 -1.40 +inf -519.691033 3 1 +4.9789 iter: 2 21:01:28 -2.18 -2.36 -520.482801 3 1 +6.1888 iter: 3 21:02:24 -2.82 -2.07 -519.455613 3 1 +5.2354 iter: 4 21:03:19 -3.27 -2.47 -519.320858 2 1 +5.5111 iter: 5 21:04:14 -3.40 -2.72 -519.296834 3 1 +5.6332 iter: 6 21:05:09 -3.58 -2.87 -519.290295 3 1 +5.6506 iter: 7 21:06:04 -3.91 -2.88 -519.316386 2 1 +5.4774 iter: 8 21:07:00 -4.15 -2.72 -519.279995 2 1 +5.6406 iter: 9 21:07:55 -4.47 -3.05 -519.278501 2 1 +5.6458 iter: 10 21:08:50 -4.42 -3.09 -519.277410 2 1 +5.6691 iter: 11 21:09:45 -4.15 -3.17 -519.283931 2 1 +5.5992 iter: 12 21:10:41 -4.74 -2.99 -519.278650 2 1 +5.6898 iter: 13 21:11:36 -4.44 -3.17 -519.274775 2 1 +5.6557 iter: 14 21:12:32 -4.39 -3.34 -519.274528 2 1 +5.6560 iter: 15 21:13:27 -4.56 -3.39 -519.274701 2 1 +5.6434 iter: 16 21:14:22 -4.92 -3.33 -519.282103 2 1 +5.7175 iter: 17 21:15:17 -4.96 -3.17 -519.273938 2 1 +5.6731 iter: 18 21:16:12 -5.28 -3.59 -519.274033 2 1 +5.6747 iter: 19 21:17:08 -5.47 -3.62 -519.274144 2 1 +5.6713 iter: 20 21:18:03 -5.74 -3.64 -519.275768 2 1 +5.6883 iter: 21 21:18:58 -5.93 -3.50 -519.274074 2 1 +5.6655 iter: 22 21:19:53 -5.81 -3.66 -519.274113 2 1 +5.6676 iter: 23 21:20:49 -5.74 -3.78 -519.274046 2 1 +5.6682 iter: 24 21:21:44 -5.58 -3.83 -519.274778 2 1 +5.6801 iter: 25 21:22:39 -5.95 -3.69 -519.273746 2 1 +5.6606 iter: 26 21:23:34 -5.79 -3.85 -519.273739 2 1 +5.6665 iter: 27 21:24:29 -5.63 -4.11 -519.273710 2 1 +5.6665 iter: 28 21:25:25 -5.89 -4.14 -519.273952 2 1 +5.6696 iter: 29 21:26:20 -6.41 -4.01 -519.273449 2 1 +5.6582 Converged after 29 iterations. Dipole moment: (-56.784892, -57.117827, -0.147591) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.659306) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011974) 1 O ( 0.000000, 0.000000, 0.028088) 2 O ( 0.000000, 0.000000, -0.020520) 3 O ( 0.000000, 0.000000, -0.020539) 4 O ( 0.000000, 0.000000, -0.020759) 5 O ( 0.000000, 0.000000, 0.006423) 6 O ( 0.000000, 0.000000, -0.000909) 7 O ( 0.000000, 0.000000, -0.001111) 8 O ( 0.000000, 0.000000, 0.044323) 9 O ( 0.000000, 0.000000, -0.011042) 10 O ( 0.000000, 0.000000, -0.001077) 11 O ( 0.000000, 0.000000, -0.000972) 12 O ( 0.000000, 0.000000, 0.270087) 13 O ( 0.000000, 0.000000, 0.042919) 14 O ( 0.000000, 0.000000, -0.005619) 15 O ( 0.000000, 0.000000, 0.026943) 16 O ( 0.000000, 0.000000, -0.022737) 17 O ( 0.000000, 0.000000, -0.022842) 18 O ( 0.000000, 0.000000, -0.006474) 19 O ( 0.000000, 0.000000, 0.010866) 20 O ( 0.000000, 0.000000, -0.000969) 21 O ( 0.000000, 0.000000, -0.001244) 22 O ( 0.000000, 0.000000, -0.033165) 23 O ( 0.000000, 0.000000, 0.074086) 24 O ( 0.000000, 0.000000, -0.001718) 25 O ( 0.000000, 0.000000, -0.001107) 26 O ( 0.000000, 0.000000, 0.019391) 27 O ( 0.000000, 0.000000, 0.046318) 28 O ( 0.000000, 0.000000, 0.036280) 29 O ( 0.000000, 0.000000, -0.019710) 30 O ( 0.000000, 0.000000, 0.025924) 31 O ( 0.000000, 0.000000, -0.026173) 32 O ( 0.000000, 0.000000, -0.026222) 33 O ( 0.000000, 0.000000, -0.006086) 34 O ( 0.000000, 0.000000, 0.001955) 35 O ( 0.000000, 0.000000, -0.000670) 36 O ( 0.000000, 0.000000, -0.000838) 37 O ( 0.000000, 0.000000, 0.022731) 38 O ( 0.000000, 0.000000, 0.056025) 39 O ( 0.000000, 0.000000, 0.001755) 40 O ( 0.000000, 0.000000, 0.002519) 41 O ( 0.000000, 0.000000, 0.059392) 42 O ( 0.000000, 0.000000, 0.034313) 43 O ( 0.000000, 0.000000, 0.036656) 44 O ( 0.000000, 0.000000, 0.161384) 45 O ( 0.000000, 0.000000, 0.161772) 46 O ( 0.000000, 0.000000, 0.162282) 47 Ru ( 0.000000, 0.000000, -0.345470) 48 Ru ( 0.000000, 0.000000, 0.651116) 49 Ru ( 0.000000, 0.000000, -0.094998) 50 Ru ( 0.000000, 0.000000, 0.087269) 51 Ru ( 0.000000, 0.000000, -0.164882) 52 Ru ( 0.000000, 0.000000, 0.039167) 53 Ru ( 0.000000, 0.000000, -0.011195) 54 Ru ( 0.000000, 0.000000, 0.715645) 55 Ru ( 0.000000, 0.000000, -0.246585) 56 Ru ( 0.000000, 0.000000, 0.654451) 57 Ru ( 0.000000, 0.000000, -0.100065) 58 Ru ( 0.000000, 0.000000, 0.001719) 59 Ru ( 0.000000, 0.000000, -0.092074) 60 Ru ( 0.000000, 0.000000, -0.036182) 61 Ru ( 0.000000, 0.000000, -0.492881) 62 Ru ( 0.000000, 0.000000, -0.384561) 63 Ru ( 0.000000, 0.000000, 0.658178) 64 Ru ( 0.000000, 0.000000, -0.096342) 65 Ru ( 0.000000, 0.000000, 0.065175) 66 Ru ( 0.000000, 0.000000, 0.118791) 67 Ru ( 0.000000, 0.000000, -0.148068) 68 O ( 0.000000, 0.000000, -0.013841) 69 Ni ( 0.000000, 0.000000, 0.979969) 70 Ni ( 0.000000, 0.000000, 1.169561) 71 O ( 0.000000, 0.000000, 0.042742) 72 Ni ( 0.000000, 0.000000, 1.170973) 73 H ( 0.000000, 0.000000, -0.000777) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +390.556051 Potential: -543.954068 External: +0.000000 XC: -389.615504 Entropy (-ST): -0.362178 Local: +23.921162 -------------------------- Free energy: -519.454538 Extrapolated: -519.273449 Dipole-layer corrected work functions: 5.628034, 6.075813 eV Spin contamination: 2.871559 electrons Fermi level: -5.85192 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06372 0.32858 -5.81916 0.11393 0 338 -6.03882 0.32558 -5.76907 0.05338 0 339 -5.96099 0.29952 -5.70346 0.01628 0 340 -5.92895 0.27451 -5.70140 0.01565 1 337 -6.05832 0.32805 -5.80617 0.09532 1 338 -5.98023 0.30955 -5.74313 0.03398 1 339 -5.95397 0.29501 -5.69735 0.01449 1 340 -5.91493 0.25968 -5.61894 0.00313 No gap Forces in eV/Ang: 0 O 0.00086 0.00389 -0.32072 1 O 0.00018 0.00252 0.36903 2 O -0.47217 -0.00847 -0.67888 3 O 0.47120 -0.00975 -0.67812 4 O 0.00001 0.00107 0.00598 5 O -0.00393 -0.02428 0.53817 6 O 0.01264 0.02632 -0.08750 7 O -0.01103 0.02722 -0.09009 8 O 0.00842 -0.03480 -0.06167 9 O -0.00562 0.01678 0.01577 10 O 0.01211 -0.00479 -0.01006 11 O -0.01309 -0.02283 -0.00864 12 O 0.01010 0.04740 -0.07750 13 O -0.00510 0.00323 -0.01653 14 O -0.00121 0.00598 -0.30730 15 O -0.00036 0.01770 0.37413 16 O -0.47711 0.00576 -0.67403 17 O 0.47693 0.00617 -0.67350 18 O 0.00046 0.01307 -0.03434 19 O -0.00419 0.03367 0.23603 20 O -0.05995 0.01092 -0.08170 21 O 0.05933 0.01051 -0.08328 22 O -0.00113 0.06559 0.03074 23 O -0.00066 0.01734 -0.02251 24 O -0.02705 -0.02282 -0.00367 25 O 0.02897 -0.00885 -0.00426 26 O -0.00827 -0.08548 0.04665 27 O -0.00114 -0.01077 -0.01261 28 O 0.01774 0.01594 -0.01314 29 O -0.00235 -0.00245 -0.33267 30 O -0.00017 -0.00949 0.33678 31 O -0.45333 0.00617 -0.67669 32 O 0.45369 0.00531 -0.67672 33 O 0.00122 0.01919 -0.00147 34 O -0.00776 0.03966 0.58754 35 O 0.02237 -0.01686 -0.09050 36 O -0.02164 -0.01747 -0.09366 37 O -0.02221 0.00430 -0.06067 38 O 0.00252 -0.00177 -0.02617 39 O 0.01852 -0.00209 -0.01389 40 O -0.00063 0.00538 -0.00858 41 O 0.00593 0.05644 -0.01474 42 O -0.03142 -0.04286 -0.01122 43 O 0.06945 0.00025 0.00580 44 O -0.00022 -0.00922 1.64332 45 O -0.00007 0.00135 1.64137 46 O 0.00051 0.00402 1.64278 47 Ru 0.00011 0.01566 1.63100 48 Ru 0.00110 0.00105 -2.51744 49 Ru 0.00031 -0.01073 0.24528 50 Ru -0.00221 0.00826 -0.33469 51 Ru 0.00650 0.03751 -0.01351 52 Ru -0.00226 0.02134 0.03217 53 Ru 0.01401 0.04672 -0.02423 54 Ru 0.00097 -0.08399 -0.03594 55 Ru 0.00033 0.00716 1.67797 56 Ru -0.00087 -0.00317 -2.49405 57 Ru 0.00236 -0.03417 0.39979 58 Ru 0.00403 0.04377 -0.27154 59 Ru -0.00312 -0.17109 0.01437 60 Ru 0.00029 -0.01698 -0.01271 61 Ru -0.01291 0.05449 0.08810 62 Ru -0.00004 -0.02371 1.63058 63 Ru -0.00019 -0.00343 -2.51751 64 Ru 0.00163 0.04623 0.45752 65 Ru 0.00130 -0.04240 -0.25813 66 Ru 0.00280 0.10812 -0.05206 67 Ru 0.00153 -0.00397 -0.01637 68 O -0.01537 0.01603 0.01230 69 Ni -0.00417 -0.00739 0.01716 70 Ni -0.01040 -0.01351 0.00138 71 O 0.01125 -0.05064 0.00456 72 Ni -0.01630 0.00249 0.01104 73 H 0.01606 -0.00990 -0.00415 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197458 0.001362 20.150419 ( 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 0.004512 0.112317 23.348828 ( 0.0000, 0.0000, 0.0000) 9 O 3.195667 0.005144 22.722954 ( 0.0000, 0.0000, 0.0000) 10 O 1.249507 1.571162 21.397019 ( 0.0000, 0.0000, 0.0000) 11 O 5.144290 1.571574 21.397784 ( 0.0000, 0.0000, 0.0000) 12 O 0.002288 0.092749 25.951521 ( 0.0000, 0.0000, 0.0000) 13 O 4.399644 1.487456 24.778558 ( 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 3.197560 3.116692 20.165284 ( 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 0.003884 3.073165 23.371884 ( 0.0000, 0.0000, 0.0000) 23 O 3.195392 3.105669 22.611460 ( 0.0000, 0.0000, 0.0000) 24 O 1.237542 4.669413 21.411845 ( 0.0000, 0.0000, 0.0000) 25 O 5.156800 4.668490 21.413291 ( 0.0000, 0.0000, 0.0000) 26 O -0.003863 3.053575 25.736735 ( 0.0000, 0.0000, 0.0000) 27 O 4.441488 4.670731 24.757368 ( 0.0000, 0.0000, 0.0000) 28 O 1.949975 4.680609 24.793639 ( 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 3.197714 6.226962 20.167715 ( 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 0.000443 6.127274 23.400108 ( 0.0000, 0.0000, 0.0000) 38 O 3.196872 6.239746 22.596042 ( 0.0000, 0.0000, 0.0000) 39 O 1.237546 7.785863 21.443070 ( 0.0000, 0.0000, 0.0000) 40 O 5.155627 7.786099 21.444850 ( 0.0000, 0.0000, 0.0000) 41 O -0.069085 6.146416 26.058394 ( 0.0000, 0.0000, 0.0000) 42 O 4.417261 7.782414 24.767518 ( 0.0000, 0.0000, 0.0000) 43 O 1.979604 7.765948 24.780280 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000848 0.023377 21.436686 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196391 1.525118 21.460780 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204052 -0.052000 25.121825 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006951 1.448168 24.743900 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000377 3.117080 21.414484 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197191 4.668325 21.424419 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.003988 4.641019 24.669721 ( 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 -0.000791 6.228251 21.456810 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196795 7.824334 21.467649 ( 0.0000, 0.0000, 0.0000) 68 O 3.198298 -0.035100 26.797304 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.203857 6.213856 24.563248 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.200494 3.122300 24.569724 ( 0.0000, 0.0000, 1.1000) 71 O 2.005524 1.498607 24.781365 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.002558 7.788110 24.754222 ( 0.0000, 0.0000, 1.1000) 73 H 0.730865 6.131041 26.615596 ( 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 21:28:45 -2.79 +inf -525.142244 3 1 +4.9205 iter: 2 21:29:40 -1.48 -1.70 -595.047699 37 1 +4.1101 iter: 3 21:30:35 -1.84 -1.27 -520.240471 33 1 +4.2701 iter: 4 21:31:30 -2.51 -2.12 -519.459314 4 1 +4.4700 iter: 5 21:32:25 -2.67 -2.43 -519.264668 3 1 +5.3756 iter: 6 21:33:21 -3.75 -2.75 -519.276369 3 1 +4.9495 iter: 7 21:34:16 -3.67 -2.73 -519.236986 3 1 +5.5129 iter: 8 21:35:11 -4.39 -3.07 -519.231536 2 1 +5.4503 iter: 9 21:36:06 -4.17 -3.24 -519.249612 3 1 +5.6965 iter: 10 21:37:01 -3.88 -3.33 -519.272011 2 1 +5.9913 iter: 11 21:37:56 -4.19 -3.36 -519.272685 2 1 +6.0089 iter: 12 21:38:51 -4.63 -3.50 -519.273846 2 1 +6.0095 iter: 13 21:39:47 -4.85 -3.50 -519.274206 2 1 +5.9743 iter: 14 21:40:42 -4.99 -3.55 -519.274861 2 1 +5.9435 iter: 15 21:41:37 -5.52 -3.57 -519.274279 2 1 +5.9123 iter: 16 21:42:32 -5.60 -3.62 -519.274320 2 1 +5.8909 iter: 17 21:43:27 -5.55 -3.68 -519.273725 2 1 +5.8649 iter: 18 21:44:22 -5.91 -3.74 -519.273733 2 1 +5.8449 iter: 19 21:45:18 -6.00 -3.81 -519.273604 2 1 +5.8118 iter: 20 21:46:13 -6.25 -3.78 -519.273605 2 1 +5.8003 iter: 21 21:47:08 -6.49 -3.86 -519.273629 2 1 +5.7806 iter: 22 21:48:03 -5.88 -3.85 -519.273897 2 1 +5.7080 iter: 23 21:48:58 -6.52 -4.00 -519.273764 2 1 +5.7323 Converged after 23 iterations. Dipole moment: (-56.801132, -57.261787, -0.147260) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.746748) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011301) 1 O ( 0.000000, 0.000000, 0.028153) 2 O ( 0.000000, 0.000000, -0.019287) 3 O ( 0.000000, 0.000000, -0.019305) 4 O ( 0.000000, 0.000000, -0.020736) 5 O ( 0.000000, 0.000000, 0.005904) 6 O ( 0.000000, 0.000000, -0.000787) 7 O ( 0.000000, 0.000000, -0.000993) 8 O ( 0.000000, 0.000000, 0.045234) 9 O ( 0.000000, 0.000000, -0.010986) 10 O ( 0.000000, 0.000000, -0.001020) 11 O ( 0.000000, 0.000000, -0.000892) 12 O ( 0.000000, 0.000000, 0.269413) 13 O ( 0.000000, 0.000000, 0.043138) 14 O ( 0.000000, 0.000000, -0.004891) 15 O ( 0.000000, 0.000000, 0.027006) 16 O ( 0.000000, 0.000000, -0.021529) 17 O ( 0.000000, 0.000000, -0.021636) 18 O ( 0.000000, 0.000000, -0.006443) 19 O ( 0.000000, 0.000000, 0.010591) 20 O ( 0.000000, 0.000000, -0.000944) 21 O ( 0.000000, 0.000000, -0.001221) 22 O ( 0.000000, 0.000000, -0.032888) 23 O ( 0.000000, 0.000000, 0.074471) 24 O ( 0.000000, 0.000000, -0.001505) 25 O ( 0.000000, 0.000000, -0.000879) 26 O ( 0.000000, 0.000000, 0.019017) 27 O ( 0.000000, 0.000000, 0.049469) 28 O ( 0.000000, 0.000000, 0.038953) 29 O ( 0.000000, 0.000000, -0.018916) 30 O ( 0.000000, 0.000000, 0.025990) 31 O ( 0.000000, 0.000000, -0.024979) 32 O ( 0.000000, 0.000000, -0.025025) 33 O ( 0.000000, 0.000000, -0.006042) 34 O ( 0.000000, 0.000000, 0.001599) 35 O ( 0.000000, 0.000000, -0.000610) 36 O ( 0.000000, 0.000000, -0.000776) 37 O ( 0.000000, 0.000000, 0.023201) 38 O ( 0.000000, 0.000000, 0.056921) 39 O ( 0.000000, 0.000000, 0.001876) 40 O ( 0.000000, 0.000000, 0.002628) 41 O ( 0.000000, 0.000000, 0.059817) 42 O ( 0.000000, 0.000000, 0.034857) 43 O ( 0.000000, 0.000000, 0.037186) 44 O ( 0.000000, 0.000000, 0.160970) 45 O ( 0.000000, 0.000000, 0.161614) 46 O ( 0.000000, 0.000000, 0.161675) 47 Ru ( 0.000000, 0.000000, -0.331593) 48 Ru ( 0.000000, 0.000000, 0.648255) 49 Ru ( 0.000000, 0.000000, -0.093881) 50 Ru ( 0.000000, 0.000000, 0.085069) 51 Ru ( 0.000000, 0.000000, -0.157926) 52 Ru ( 0.000000, 0.000000, 0.036000) 53 Ru ( 0.000000, 0.000000, -0.010849) 54 Ru ( 0.000000, 0.000000, 0.708336) 55 Ru ( 0.000000, 0.000000, -0.230289) 56 Ru ( 0.000000, 0.000000, 0.651168) 57 Ru ( 0.000000, 0.000000, -0.098104) 58 Ru ( 0.000000, 0.000000, 0.000085) 59 Ru ( 0.000000, 0.000000, -0.088320) 60 Ru ( 0.000000, 0.000000, -0.032807) 61 Ru ( 0.000000, 0.000000, -0.474191) 62 Ru ( 0.000000, 0.000000, -0.370608) 63 Ru ( 0.000000, 0.000000, 0.655228) 64 Ru ( 0.000000, 0.000000, -0.094020) 65 Ru ( 0.000000, 0.000000, 0.061815) 66 Ru ( 0.000000, 0.000000, 0.117946) 67 Ru ( 0.000000, 0.000000, -0.145924) 68 O ( 0.000000, 0.000000, -0.013989) 69 Ni ( 0.000000, 0.000000, 0.986027) 70 Ni ( 0.000000, 0.000000, 1.169969) 71 O ( 0.000000, 0.000000, 0.043111) 72 Ni ( 0.000000, 0.000000, 1.168423) 73 H ( 0.000000, 0.000000, -0.000760) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +390.882364 Potential: -544.283709 External: +0.000000 XC: -389.595384 Entropy (-ST): -0.361726 Local: +23.903828 -------------------------- Free energy: -519.454627 Extrapolated: -519.273764 Dipole-layer corrected work functions: 5.629675, 6.076448 eV Spin contamination: 2.769541 electrons Fermi level: -5.85306 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06713 0.32879 -5.81906 0.11209 0 338 -6.04301 0.32603 -5.76979 0.05301 0 339 -5.96451 0.30094 -5.70225 0.01557 0 340 -5.93134 0.27572 -5.70170 0.01540 1 337 -6.06136 0.32824 -5.80467 0.09176 1 338 -5.98240 0.31000 -5.74279 0.03309 1 339 -5.95606 0.29565 -5.69644 0.01393 1 340 -5.91823 0.26213 -5.61902 0.00306 No gap Forces in eV/Ang: 0 O 0.00119 -0.00092 -0.33266 1 O 0.00020 0.00215 0.36825 2 O -0.47837 -0.00871 -0.67472 3 O 0.47739 -0.00995 -0.67397 4 O -0.00053 -0.00895 0.00525 5 O -0.00378 -0.01862 0.54902 6 O 0.00760 0.02553 -0.08194 7 O -0.00652 0.02662 -0.08330 8 O 0.00133 -0.01957 0.01715 9 O -0.00280 0.00878 -0.01130 10 O -0.00629 0.01296 -0.00573 11 O 0.00499 0.00712 -0.00487 12 O 0.00593 0.05641 -0.03427 13 O -0.00483 0.01620 -0.01559 14 O -0.00049 0.00673 -0.31943 15 O -0.00023 0.01841 0.37167 16 O -0.48396 0.00575 -0.66996 17 O 0.48372 0.00620 -0.66938 18 O 0.00034 0.01519 -0.02629 19 O -0.00251 0.04036 0.21054 20 O -0.05718 0.01086 -0.07926 21 O 0.05593 0.01068 -0.07889 22 O 0.00108 0.01906 0.01795 23 O 0.00109 -0.00147 -0.01805 24 O -0.01047 -0.00233 0.00533 25 O 0.00816 0.00211 0.00383 26 O -0.00234 -0.02584 0.02368 27 O 0.02304 0.00532 -0.02825 28 O -0.01569 0.00527 -0.02517 29 O -0.00163 0.00129 -0.34036 30 O -0.00009 -0.01061 0.33458 31 O -0.45949 0.00644 -0.67176 32 O 0.45980 0.00562 -0.67179 33 O -0.00067 0.00369 -0.01437 34 O -0.00558 0.02405 0.60880 35 O 0.02043 -0.01739 -0.09671 36 O -0.02025 -0.01827 -0.09819 37 O -0.00557 0.02555 -0.04188 38 O -0.00221 -0.00330 -0.01535 39 O 0.00335 -0.00503 0.00330 40 O 0.00080 -0.00093 0.00716 41 O -0.01065 0.04446 -0.01496 42 O -0.02338 -0.04130 -0.02680 43 O 0.02861 -0.00717 -0.01282 44 O -0.00019 -0.00867 1.63041 45 O -0.00007 0.00180 1.63145 46 O 0.00047 0.00300 1.63079 47 Ru 0.00012 0.01395 1.62627 48 Ru 0.00115 0.00109 -2.51774 49 Ru -0.00070 -0.00541 0.24050 50 Ru -0.00172 0.00152 -0.35179 51 Ru -0.00145 0.00809 -0.00370 52 Ru -0.00558 -0.02180 0.00769 53 Ru -0.00969 -0.01196 -0.03286 54 Ru -0.00628 0.02019 0.05642 55 Ru 0.00024 0.00617 1.66861 56 Ru -0.00075 -0.00325 -2.49427 57 Ru 0.00116 -0.03923 0.39867 58 Ru 0.00507 0.04333 -0.25206 59 Ru 0.00038 -0.00254 0.00912 60 Ru -0.00544 0.00208 0.01941 61 Ru -0.01510 -0.01702 -0.00118 62 Ru -0.00011 -0.02121 1.62827 63 Ru -0.00021 -0.00325 -2.51654 64 Ru -0.00008 0.04739 0.44900 65 Ru 0.00158 -0.03945 -0.27833 66 Ru 0.00076 -0.00852 -0.00222 67 Ru -0.00597 0.01279 0.02630 68 O -0.01177 0.00582 0.02919 69 Ni -0.00445 0.00255 0.02204 70 Ni -0.00814 -0.00993 0.01857 71 O 0.00709 -0.03045 -0.00175 72 Ni -0.00413 0.00123 0.00874 73 H 0.01357 -0.00851 0.00084 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197465 0.001133 20.150393 ( 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 0.004519 0.112151 23.349360 ( 0.0000, 0.0000, 0.0000) 9 O 3.195620 0.005331 22.722989 ( 0.0000, 0.0000, 0.0000) 10 O 1.249212 1.571528 21.396887 ( 0.0000, 0.0000, 0.0000) 11 O 5.144537 1.571852 21.397683 ( 0.0000, 0.0000, 0.0000) 12 O 0.002437 0.093349 25.950911 ( 0.0000, 0.0000, 0.0000) 13 O 4.399637 1.487729 24.778284 ( 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 3.197578 3.116920 20.165221 ( 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 0.003869 3.072900 23.372057 ( 0.0000, 0.0000, 0.0000) 23 O 3.195427 3.105570 22.611082 ( 0.0000, 0.0000, 0.0000) 24 O 1.237720 4.669416 21.411844 ( 0.0000, 0.0000, 0.0000) 25 O 5.156548 4.668575 21.413283 ( 0.0000, 0.0000, 0.0000) 26 O -0.003920 3.053137 25.737198 ( 0.0000, 0.0000, 0.0000) 27 O 4.441945 4.670940 24.756588 ( 0.0000, 0.0000, 0.0000) 28 O 1.949711 4.680629 24.792963 ( 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 3.197720 6.227099 20.167700 ( 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 0.000256 6.127671 23.400069 ( 0.0000, 0.0000, 0.0000) 38 O 3.196886 6.239766 22.595747 ( 0.0000, 0.0000, 0.0000) 39 O 1.237529 7.785679 21.443008 ( 0.0000, 0.0000, 0.0000) 40 O 5.155621 7.785964 21.444887 ( 0.0000, 0.0000, 0.0000) 41 O -0.068986 6.146819 26.058010 ( 0.0000, 0.0000, 0.0000) 42 O 4.417264 7.781701 24.767021 ( 0.0000, 0.0000, 0.0000) 43 O 1.979655 7.765950 24.779940 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000836 0.023458 21.436543 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196329 1.524840 21.460809 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204037 -0.052126 25.121710 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006822 1.448192 24.744395 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000390 3.116672 21.414648 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197147 4.668398 21.424524 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.004236 4.640813 24.669780 ( 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 -0.000796 6.228423 21.456793 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196768 7.824566 21.467907 ( 0.0000, 0.0000, 0.0000) 68 O 3.198138 -0.034908 26.797551 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.203839 6.213927 24.563403 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.200377 3.122034 24.569930 ( 0.0000, 0.0000, 1.1000) 71 O 2.005464 1.498258 24.781267 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.002481 7.788121 24.754384 ( 0.0000, 0.0000, 1.1000) 73 H 0.730936 6.130930 26.615746 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 21:51:24 -3.32 +inf -520.823968 3 1 +6.4967 iter: 2 21:52:21 -2.16 -2.01 -536.478031 3 1 +4.3215 iter: 3 21:53:17 -2.44 -1.52 -519.314819 3 1 +5.7645 iter: 4 21:54:13 -3.24 -2.74 -519.283554 3 1 +5.7319 iter: 5 21:55:09 -3.50 -3.06 -519.279277 3 1 +5.7900 iter: 6 21:56:06 -4.26 -3.33 -519.278512 3 1 +5.7454 iter: 7 21:57:02 -4.34 -3.33 -519.277372 2 1 +5.8028 iter: 8 21:57:58 -5.00 -3.39 -519.274573 2 1 +5.7838 iter: 9 21:58:54 -5.14 -3.64 -519.274491 2 1 +5.7727 iter: 10 21:59:51 -5.18 -3.70 -519.274108 2 1 +5.7449 iter: 11 22:00:47 -5.70 -3.92 -519.274318 2 1 +5.7365 iter: 12 22:01:43 -5.72 -3.96 -519.273942 2 1 +5.7143 iter: 13 22:02:39 -6.48 -4.01 -519.274114 2 1 +5.7189 Converged after 13 iterations. Dipole moment: (-56.785047, -57.290407, -0.145114) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.736583) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011371) 1 O ( 0.000000, 0.000000, 0.027819) 2 O ( 0.000000, 0.000000, -0.019753) 3 O ( 0.000000, 0.000000, -0.019774) 4 O ( 0.000000, 0.000000, -0.020386) 5 O ( 0.000000, 0.000000, 0.005751) 6 O ( 0.000000, 0.000000, -0.000862) 7 O ( 0.000000, 0.000000, -0.001057) 8 O ( 0.000000, 0.000000, 0.045764) 9 O ( 0.000000, 0.000000, -0.010022) 10 O ( 0.000000, 0.000000, -0.000942) 11 O ( 0.000000, 0.000000, -0.000837) 12 O ( 0.000000, 0.000000, 0.269458) 13 O ( 0.000000, 0.000000, 0.043066) 14 O ( 0.000000, 0.000000, -0.004793) 15 O ( 0.000000, 0.000000, 0.026663) 16 O ( 0.000000, 0.000000, -0.021909) 17 O ( 0.000000, 0.000000, -0.022016) 18 O ( 0.000000, 0.000000, -0.006222) 19 O ( 0.000000, 0.000000, 0.010653) 20 O ( 0.000000, 0.000000, -0.000986) 21 O ( 0.000000, 0.000000, -0.001253) 22 O ( 0.000000, 0.000000, -0.032504) 23 O ( 0.000000, 0.000000, 0.074544) 24 O ( 0.000000, 0.000000, -0.001610) 25 O ( 0.000000, 0.000000, -0.001020) 26 O ( 0.000000, 0.000000, 0.020241) 27 O ( 0.000000, 0.000000, 0.045957) 28 O ( 0.000000, 0.000000, 0.036523) 29 O ( 0.000000, 0.000000, -0.018755) 30 O ( 0.000000, 0.000000, 0.025677) 31 O ( 0.000000, 0.000000, -0.025598) 32 O ( 0.000000, 0.000000, -0.025645) 33 O ( 0.000000, 0.000000, -0.005914) 34 O ( 0.000000, 0.000000, 0.001756) 35 O ( 0.000000, 0.000000, -0.000691) 36 O ( 0.000000, 0.000000, -0.000848) 37 O ( 0.000000, 0.000000, 0.023295) 38 O ( 0.000000, 0.000000, 0.057882) 39 O ( 0.000000, 0.000000, 0.001897) 40 O ( 0.000000, 0.000000, 0.002623) 41 O ( 0.000000, 0.000000, 0.059688) 42 O ( 0.000000, 0.000000, 0.034958) 43 O ( 0.000000, 0.000000, 0.037169) 44 O ( 0.000000, 0.000000, 0.161829) 45 O ( 0.000000, 0.000000, 0.162342) 46 O ( 0.000000, 0.000000, 0.162383) 47 Ru ( 0.000000, 0.000000, -0.342634) 48 Ru ( 0.000000, 0.000000, 0.651087) 49 Ru ( 0.000000, 0.000000, -0.096030) 50 Ru ( 0.000000, 0.000000, 0.084561) 51 Ru ( 0.000000, 0.000000, -0.156126) 52 Ru ( 0.000000, 0.000000, 0.040378) 53 Ru ( 0.000000, 0.000000, -0.010024) 54 Ru ( 0.000000, 0.000000, 0.707486) 55 Ru ( 0.000000, 0.000000, -0.233338) 56 Ru ( 0.000000, 0.000000, 0.650323) 57 Ru ( 0.000000, 0.000000, -0.098300) 58 Ru ( 0.000000, 0.000000, 0.002315) 59 Ru ( 0.000000, 0.000000, -0.090262) 60 Ru ( 0.000000, 0.000000, -0.033623) 61 Ru ( 0.000000, 0.000000, -0.475761) 62 Ru ( 0.000000, 0.000000, -0.380020) 63 Ru ( 0.000000, 0.000000, 0.658409) 64 Ru ( 0.000000, 0.000000, -0.095134) 65 Ru ( 0.000000, 0.000000, 0.064357) 66 Ru ( 0.000000, 0.000000, 0.113008) 67 Ru ( 0.000000, 0.000000, -0.136474) 68 O ( 0.000000, 0.000000, -0.014674) 69 Ni ( 0.000000, 0.000000, 0.981777) 70 Ni ( 0.000000, 0.000000, 1.174040) 71 O ( 0.000000, 0.000000, 0.042986) 72 Ni ( 0.000000, 0.000000, 1.174794) 73 H ( 0.000000, 0.000000, -0.000771) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +390.777611 Potential: -544.176685 External: +0.000000 XC: -389.601124 Entropy (-ST): -0.361258 Local: +23.906714 -------------------------- Free energy: -519.454743 Extrapolated: -519.274114 Dipole-layer corrected work functions: 5.631647, 6.071911 eV Spin contamination: 2.790182 electrons Fermi level: -5.85178 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06475 0.32869 -5.81850 0.11317 0 338 -6.04205 0.32608 -5.76817 0.05271 0 339 -5.96338 0.30103 -5.70081 0.01552 0 340 -5.92969 0.27537 -5.69988 0.01525 1 337 -6.06068 0.32830 -5.80394 0.09251 1 338 -5.98052 0.30974 -5.74109 0.03284 1 339 -5.95523 0.29595 -5.69480 0.01384 1 340 -5.91721 0.26243 -5.61764 0.00306 No gap Forces in eV/Ang: 0 O 0.00100 -0.00030 -0.32833 1 O 0.00011 0.00262 0.37174 2 O -0.47941 -0.00934 -0.68409 3 O 0.47845 -0.01057 -0.68336 4 O -0.00084 -0.00315 0.00887 5 O -0.00381 -0.02035 0.54473 6 O 0.00961 0.02615 -0.08604 7 O -0.00846 0.02720 -0.08763 8 O 0.00246 -0.05274 -0.03161 9 O -0.00319 0.00861 -0.01082 10 O 0.00848 -0.00147 -0.00699 11 O -0.00792 -0.01169 -0.00591 12 O 0.00388 0.05938 -0.01679 13 O 0.00350 0.02937 -0.00823 14 O -0.00067 0.00647 -0.31518 15 O -0.00035 0.01811 0.37316 16 O -0.48354 0.00612 -0.67926 17 O 0.48334 0.00656 -0.67871 18 O 0.00007 0.01988 -0.04359 19 O -0.00294 0.03811 0.22021 20 O -0.05772 0.01078 -0.08308 21 O 0.05657 0.01055 -0.08302 22 O 0.00097 0.04357 0.03729 23 O -0.00004 0.00553 -0.03448 24 O -0.03237 -0.00689 0.00375 25 O 0.03313 0.00046 0.00289 26 O -0.00277 -0.05718 0.02065 27 O 0.03923 0.01970 -0.01412 28 O -0.02276 0.02196 -0.01064 29 O -0.00175 0.00064 -0.33647 30 O -0.00013 -0.01060 0.33536 31 O -0.45779 0.00664 -0.68150 32 O 0.45810 0.00581 -0.68157 33 O -0.00092 0.00241 -0.02102 34 O -0.00607 0.02846 0.59733 35 O 0.02132 -0.01750 -0.09874 36 O -0.02111 -0.01841 -0.10050 37 O -0.00738 0.02771 -0.06443 38 O -0.00249 -0.00426 -0.03415 39 O 0.01233 0.01052 0.00013 40 O -0.00094 0.01716 0.00485 41 O -0.00987 0.06179 0.01184 42 O -0.06008 -0.05417 -0.01607 43 O 0.07049 -0.00416 -0.00113 44 O -0.00021 -0.00876 1.63619 45 O -0.00008 0.00110 1.63672 46 O 0.00046 0.00384 1.63819 47 Ru 0.00015 0.01668 1.61667 48 Ru 0.00116 -0.00057 -2.52450 49 Ru -0.00032 -0.00814 0.24399 50 Ru -0.00189 0.00661 -0.34858 51 Ru -0.00125 0.00312 0.00236 52 Ru -0.00288 -0.00846 0.00167 53 Ru -0.01101 -0.00542 -0.02518 54 Ru -0.00181 0.01096 0.02425 55 Ru 0.00028 0.00674 1.66441 56 Ru -0.00080 -0.00291 -2.49999 57 Ru 0.00149 -0.03835 0.40223 58 Ru 0.00482 0.04158 -0.25662 59 Ru -0.00095 0.00578 -0.00378 60 Ru -0.00304 -0.00094 -0.00139 61 Ru -0.00946 -0.00476 0.00045 62 Ru -0.00009 -0.02445 1.61694 63 Ru -0.00019 -0.00184 -2.52346 64 Ru 0.00027 0.04916 0.45428 65 Ru 0.00160 -0.04181 -0.27630 66 Ru -0.00006 -0.00699 -0.01243 67 Ru -0.00396 0.00443 0.00114 68 O -0.01170 0.00914 0.01669 69 Ni -0.00394 0.00345 0.01151 70 Ni -0.00619 -0.00681 0.00504 71 O 0.01180 -0.03791 0.00942 72 Ni -0.00505 -0.00074 0.00072 73 H 0.00397 -0.00713 -0.00532 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197452 -0.000669 20.150679 ( 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 0.004879 0.111027 23.352434 ( 0.0000, 0.0000, 0.0000) 9 O 3.195023 0.006697 22.723290 ( 0.0000, 0.0000, 0.0000) 10 O 1.247229 1.574237 21.395643 ( 0.0000, 0.0000, 0.0000) 11 O 5.146038 1.573827 21.396672 ( 0.0000, 0.0000, 0.0000) 12 O 0.003565 0.097721 25.947874 ( 0.0000, 0.0000, 0.0000) 13 O 4.399378 1.489931 24.776546 ( 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 3.197637 3.119274 20.164317 ( 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 0.003650 3.071906 23.373689 ( 0.0000, 0.0000, 0.0000) 23 O 3.195613 3.104904 22.607896 ( 0.0000, 0.0000, 0.0000) 24 O 1.238672 4.669610 21.412035 ( 0.0000, 0.0000, 0.0000) 25 O 5.154924 4.669386 21.413489 ( 0.0000, 0.0000, 0.0000) 26 O -0.004732 3.049259 25.741002 ( 0.0000, 0.0000, 0.0000) 27 O 4.445966 4.673288 24.751966 ( 0.0000, 0.0000, 0.0000) 28 O 1.946615 4.681834 24.788890 ( 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 3.197716 6.227926 20.167527 ( 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 -0.001482 6.130836 23.398584 ( 0.0000, 0.0000, 0.0000) 38 O 3.196982 6.239858 22.593640 ( 0.0000, 0.0000, 0.0000) 39 O 1.237377 7.784624 21.442960 ( 0.0000, 0.0000, 0.0000) 40 O 5.155468 7.785412 21.445623 ( 0.0000, 0.0000, 0.0000) 41 O -0.069734 6.150296 26.055433 ( 0.0000, 0.0000, 0.0000) 42 O 4.415269 7.775794 24.763475 ( 0.0000, 0.0000, 0.0000) 43 O 1.981344 7.765679 24.777731 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001013 0.023926 21.435645 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195860 1.523348 21.461055 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202659 -0.053620 25.120940 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005950 1.448555 24.748361 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000554 3.115254 21.415135 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196820 4.668964 21.425411 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.006624 4.639348 24.668898 ( 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 -0.001119 6.228875 21.456827 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196440 7.825761 21.469651 ( 0.0000, 0.0000, 0.0000) 68 O 3.196339 -0.033545 26.798835 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.203580 6.214697 24.564507 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.199316 3.120263 24.571390 ( 0.0000, 0.0000, 1.1000) 71 O 2.005059 1.495306 24.781189 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.001565 7.788059 24.755001 ( 0.0000, 0.0000, 1.1000) 73 H 0.730572 6.129878 26.615113 ( 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 22:05:05 -2.99 +inf -519.374615 4 1 +5.8873 iter: 2 22:06:00 -3.25 -2.67 -519.959711 3 1 +4.2647 iter: 3 22:06:55 -3.54 -2.20 -519.274467 2 1 +5.6732 iter: 4 22:07:51 -4.34 -3.33 -519.273463 2 1 +5.6794 iter: 5 22:08:46 -4.61 -3.39 -519.272424 2 1 +5.7044 iter: 6 22:09:41 -4.85 -3.52 -519.272367 3 1 +5.7188 iter: 7 22:10:36 -5.12 -3.63 -519.273365 2 1 +5.7527 iter: 8 22:11:31 -5.93 -3.63 -519.272567 2 1 +5.7252 iter: 9 22:12:26 -5.91 -3.62 -519.272685 2 1 +5.7403 iter: 10 22:13:21 -5.82 -3.78 -519.272790 2 1 +5.7437 iter: 11 22:14:16 -5.75 -3.84 -519.273235 2 1 +5.7550 iter: 12 22:15:12 -6.04 -3.85 -519.272776 2 1 +5.7306 iter: 13 22:16:07 -5.73 -3.68 -519.272917 2 1 +5.7507 iter: 14 22:17:02 -5.62 -4.06 -519.272922 2 1 +5.7521 iter: 15 22:17:57 -5.90 -4.10 -519.272890 2 1 +5.7529 iter: 16 22:18:52 -6.18 -4.13 -519.272615 2 1 +5.7370 Converged after 16 iterations. Dipole moment: (-56.479046, -57.438679, -0.146876) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.750407) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012048) 1 O ( 0.000000, 0.000000, 0.027762) 2 O ( 0.000000, 0.000000, -0.021017) 3 O ( 0.000000, 0.000000, -0.021040) 4 O ( 0.000000, 0.000000, -0.020810) 5 O ( 0.000000, 0.000000, 0.006290) 6 O ( 0.000000, 0.000000, -0.000954) 7 O ( 0.000000, 0.000000, -0.001134) 8 O ( 0.000000, 0.000000, 0.044736) 9 O ( 0.000000, 0.000000, -0.010462) 10 O ( 0.000000, 0.000000, -0.000871) 11 O ( 0.000000, 0.000000, -0.000862) 12 O ( 0.000000, 0.000000, 0.268796) 13 O ( 0.000000, 0.000000, 0.044916) 14 O ( 0.000000, 0.000000, -0.005210) 15 O ( 0.000000, 0.000000, 0.026644) 16 O ( 0.000000, 0.000000, -0.023105) 17 O ( 0.000000, 0.000000, -0.023190) 18 O ( 0.000000, 0.000000, -0.006158) 19 O ( 0.000000, 0.000000, 0.010984) 20 O ( 0.000000, 0.000000, -0.001044) 21 O ( 0.000000, 0.000000, -0.001319) 22 O ( 0.000000, 0.000000, -0.032302) 23 O ( 0.000000, 0.000000, 0.075055) 24 O ( 0.000000, 0.000000, -0.001433) 25 O ( 0.000000, 0.000000, -0.000836) 26 O ( 0.000000, 0.000000, 0.021996) 27 O ( 0.000000, 0.000000, 0.049553) 28 O ( 0.000000, 0.000000, 0.040513) 29 O ( 0.000000, 0.000000, -0.019636) 30 O ( 0.000000, 0.000000, 0.025659) 31 O ( 0.000000, 0.000000, -0.026827) 32 O ( 0.000000, 0.000000, -0.026862) 33 O ( 0.000000, 0.000000, -0.005795) 34 O ( 0.000000, 0.000000, 0.002132) 35 O ( 0.000000, 0.000000, -0.000742) 36 O ( 0.000000, 0.000000, -0.000891) 37 O ( 0.000000, 0.000000, 0.024372) 38 O ( 0.000000, 0.000000, 0.056861) 39 O ( 0.000000, 0.000000, 0.001973) 40 O ( 0.000000, 0.000000, 0.002659) 41 O ( 0.000000, 0.000000, 0.059237) 42 O ( 0.000000, 0.000000, 0.035702) 43 O ( 0.000000, 0.000000, 0.037328) 44 O ( 0.000000, 0.000000, 0.162265) 45 O ( 0.000000, 0.000000, 0.162681) 46 O ( 0.000000, 0.000000, 0.162986) 47 Ru ( 0.000000, 0.000000, -0.357715) 48 Ru ( 0.000000, 0.000000, 0.655271) 49 Ru ( 0.000000, 0.000000, -0.095935) 50 Ru ( 0.000000, 0.000000, 0.090112) 51 Ru ( 0.000000, 0.000000, -0.161624) 52 Ru ( 0.000000, 0.000000, 0.039548) 53 Ru ( 0.000000, 0.000000, -0.005441) 54 Ru ( 0.000000, 0.000000, 0.720942) 55 Ru ( 0.000000, 0.000000, -0.248301) 56 Ru ( 0.000000, 0.000000, 0.657011) 57 Ru ( 0.000000, 0.000000, -0.101345) 58 Ru ( 0.000000, 0.000000, 0.001040) 59 Ru ( 0.000000, 0.000000, -0.086685) 60 Ru ( 0.000000, 0.000000, -0.032362) 61 Ru ( 0.000000, 0.000000, -0.465173) 62 Ru ( 0.000000, 0.000000, -0.393174) 63 Ru ( 0.000000, 0.000000, 0.662595) 64 Ru ( 0.000000, 0.000000, -0.097038) 65 Ru ( 0.000000, 0.000000, 0.066472) 66 Ru ( 0.000000, 0.000000, 0.114840) 67 Ru ( 0.000000, 0.000000, -0.146381) 68 O ( 0.000000, 0.000000, -0.013134) 69 Ni ( 0.000000, 0.000000, 0.981939) 70 Ni ( 0.000000, 0.000000, 1.182622) 71 O ( 0.000000, 0.000000, 0.044330) 72 Ni ( 0.000000, 0.000000, 1.178167) 73 H ( 0.000000, 0.000000, -0.000727) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +390.655778 Potential: -544.004611 External: +0.000000 XC: -389.651278 Entropy (-ST): -0.361680 Local: +23.908336 -------------------------- Free energy: -519.453455 Extrapolated: -519.272615 Dipole-layer corrected work functions: 5.625764, 6.071374 eV Spin contamination: 2.848703 electrons Fermi level: -5.84857 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06056 0.32860 -5.81194 0.10821 0 338 -6.04023 0.32627 -5.76344 0.05137 0 339 -5.95725 0.29929 -5.70068 0.01646 0 340 -5.92623 0.27513 -5.69752 0.01550 1 337 -6.05338 0.32788 -5.79532 0.08545 1 338 -5.97766 0.30989 -5.73839 0.03315 1 339 -5.95266 0.29638 -5.69382 0.01444 1 340 -5.91337 0.26172 -5.61382 0.00302 No gap Forces in eV/Ang: 0 O 0.00118 0.00128 -0.31588 1 O 0.00002 0.00297 0.37114 2 O -0.47229 -0.01048 -0.67761 3 O 0.47143 -0.01168 -0.67697 4 O -0.00292 0.01743 0.00424 5 O -0.00431 -0.02153 0.54677 6 O 0.00779 0.02618 -0.07609 7 O -0.00670 0.02754 -0.07758 8 O -0.01093 -0.05892 -0.07687 9 O -0.00083 -0.00631 0.02533 10 O 0.04800 -0.05635 0.00678 11 O -0.04823 -0.05676 0.00852 12 O -0.02526 -0.06518 0.14081 13 O -0.01331 0.00611 0.00684 14 O -0.00051 0.00484 -0.30496 15 O -0.00034 0.01783 0.37173 16 O -0.47772 0.00724 -0.67272 17 O 0.47755 0.00769 -0.67231 18 O -0.00127 -0.00393 -0.02517 19 O -0.00430 0.04423 0.22092 20 O -0.05504 0.01289 -0.08243 21 O 0.05403 0.01270 -0.08206 22 O 0.00331 0.05184 0.03269 23 O -0.00614 0.01086 0.03589 24 O -0.07299 -0.01170 0.01854 25 O 0.07693 -0.01318 0.01673 26 O 0.00638 0.02229 0.00187 27 O -0.02374 -0.01456 0.01255 28 O -0.01347 -0.00765 0.01092 29 O -0.00209 -0.00017 -0.32486 30 O -0.00023 -0.00996 0.33670 31 O -0.45229 0.00667 -0.67549 32 O 0.45261 0.00584 -0.67553 33 O -0.00249 -0.00011 -0.00757 34 O -0.00662 0.02443 0.59995 35 O 0.02354 -0.01889 -0.09725 36 O -0.02357 -0.01983 -0.09911 37 O 0.01159 0.00304 -0.04166 38 O -0.01124 -0.00398 0.01158 39 O 0.01207 0.03784 0.00425 40 O -0.00427 0.04283 0.00492 41 O 0.07508 0.02755 0.06933 42 O -0.04983 0.02173 0.04231 43 O 0.02329 0.00606 0.02079 44 O -0.00023 -0.00926 1.64213 45 O 0.00000 0.00074 1.64069 46 O 0.00057 0.00449 1.64194 47 Ru 0.00016 0.01735 1.62652 48 Ru 0.00102 0.00143 -2.51897 49 Ru 0.00054 -0.01302 0.24994 50 Ru -0.00207 0.01140 -0.34405 51 Ru -0.00005 -0.01067 0.06063 52 Ru 0.00414 0.03357 -0.03268 53 Ru 0.04898 -0.00321 0.07480 54 Ru -0.00076 0.06156 -0.11043 55 Ru 0.00029 0.00701 1.67670 56 Ru -0.00081 -0.00308 -2.49435 57 Ru 0.00168 -0.03447 0.40557 58 Ru 0.00427 0.04097 -0.24560 59 Ru -0.00826 0.11965 0.00384 60 Ru -0.00185 -0.01093 -0.03908 61 Ru 0.04741 0.05084 0.02618 62 Ru -0.00009 -0.02543 1.62862 63 Ru -0.00026 -0.00425 -2.51679 64 Ru 0.00036 0.05176 0.46072 65 Ru 0.00228 -0.04374 -0.26884 66 Ru 0.00253 -0.03328 -0.00532 67 Ru -0.00036 -0.01015 -0.03290 68 O 0.00585 -0.01297 -0.08127 69 Ni -0.01464 -0.02841 -0.00083 70 Ni -0.00075 0.02498 -0.02007 71 O 0.01386 -0.00459 0.00443 72 Ni 0.00436 -0.03096 -0.03325 73 H -0.06042 -0.00258 -0.04590 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197418 0.000225 20.150634 ( 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 0.004752 0.111485 23.350222 ( 0.0000, 0.0000, 0.0000) 9 O 3.195223 0.006032 22.723326 ( 0.0000, 0.0000, 0.0000) 10 O 1.248356 1.572758 21.396215 ( 0.0000, 0.0000, 0.0000) 11 O 5.145070 1.572714 21.397128 ( 0.0000, 0.0000, 0.0000) 12 O 0.002904 0.095278 25.950212 ( 0.0000, 0.0000, 0.0000) 13 O 4.399253 1.488835 24.777419 ( 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 3.197574 3.118258 20.164548 ( 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 0.003740 3.072721 23.373030 ( 0.0000, 0.0000, 0.0000) 23 O 3.195471 3.105229 22.609821 ( 0.0000, 0.0000, 0.0000) 24 O 1.237801 4.669553 21.412213 ( 0.0000, 0.0000, 0.0000) 25 O 5.156077 4.668994 21.413661 ( 0.0000, 0.0000, 0.0000) 26 O -0.004459 3.051365 25.739198 ( 0.0000, 0.0000, 0.0000) 27 O 4.443593 4.671825 24.754546 ( 0.0000, 0.0000, 0.0000) 28 O 1.948002 4.681217 24.791103 ( 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 3.197679 6.227572 20.167602 ( 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 -0.000640 6.129269 23.398804 ( 0.0000, 0.0000, 0.0000) 38 O 3.196844 6.239901 22.594985 ( 0.0000, 0.0000, 0.0000) 39 O 1.237394 7.785230 21.443293 ( 0.0000, 0.0000, 0.0000) 40 O 5.155556 7.785823 21.445566 ( 0.0000, 0.0000, 0.0000) 41 O -0.069493 6.148715 26.056734 ( 0.0000, 0.0000, 0.0000) 42 O 4.415807 7.778828 24.765300 ( 0.0000, 0.0000, 0.0000) 43 O 1.980621 7.765668 24.778915 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001022 0.023694 21.436433 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196035 1.523979 21.460856 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203284 -0.052995 25.121465 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006235 1.448952 24.746774 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000524 3.117053 21.414846 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196888 4.668726 21.425298 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.005465 4.640242 24.669015 ( 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 -0.001007 6.228184 21.457032 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196478 7.825199 21.469064 ( 0.0000, 0.0000, 0.0000) 68 O 3.197022 -0.034370 26.797905 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.203499 6.214194 24.564198 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.199709 3.121330 24.570820 ( 0.0000, 0.0000, 1.1000) 71 O 2.005301 1.496765 24.781324 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.001881 7.787882 24.754574 ( 0.0000, 0.0000, 1.1000) 73 H 0.730522 6.130237 26.614779 ( 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 22:21:17 -2.47 +inf -532.345686 3 1 +4.4308 iter: 2 22:22:13 -1.15 -1.54 -670.288038 35 1 +2.4191 iter: 3 22:23:08 -1.54 -1.11 -521.313917 38 1 +2.6393 iter: 4 22:24:03 -2.19 -1.98 -519.607586 4 1 +3.2039 iter: 5 22:24:58 -2.35 -2.31 -519.244843 2 1 +4.4826 iter: 6 22:25:53 -3.43 -2.49 -519.179324 3 1 +4.0763 iter: 7 22:26:48 -3.48 -2.69 -519.140458 3 1 +4.7545 iter: 8 22:27:44 -3.92 -2.90 -519.108497 3 1 +4.4186 iter: 9 22:28:39 -4.17 -2.97 -519.119617 2 1 +4.4807 iter: 10 22:29:34 -3.97 -3.03 -519.169729 2 1 +5.0440 iter: 11 22:30:29 -4.18 -3.22 -519.187240 2 1 +5.1869 iter: 12 22:31:24 -3.45 -3.27 -519.271189 3 1 +6.2616 iter: 13 22:32:20 -3.90 -3.10 -519.276914 2 1 +6.3555 iter: 14 22:33:15 -3.93 -3.12 -519.286215 2 1 +6.4682 iter: 15 22:34:10 -4.13 -3.09 -519.281974 3 1 +6.4233 iter: 16 22:35:05 -4.82 -3.16 -519.287440 2 1 +6.4051 iter: 17 22:36:00 -4.73 -3.12 -519.280099 3 1 +6.3402 iter: 18 22:36:56 -4.23 -3.23 -519.275010 2 1 +6.2136 iter: 19 22:37:51 -4.92 -3.38 -519.274649 3 1 +6.1811 iter: 20 22:38:46 -4.83 -3.42 -519.274873 2 1 +6.0700 iter: 21 22:39:41 -5.36 -3.38 -519.273838 2 1 +6.1042 iter: 22 22:40:36 -5.41 -3.54 -519.273253 2 1 +6.0393 iter: 23 22:41:31 -5.49 -3.59 -519.273253 2 1 +6.0081 iter: 24 22:42:27 -5.58 -3.64 -519.273614 2 1 +5.9439 iter: 25 22:43:22 -5.45 -3.68 -519.275277 2 1 +5.9045 iter: 26 22:44:17 -5.89 -3.65 -519.273733 2 1 +5.9199 iter: 27 22:45:12 -6.24 -3.68 -519.273908 2 1 +5.9049 iter: 28 22:46:07 -6.09 -3.79 -519.274009 2 1 +5.8979 iter: 29 22:47:02 -6.05 -3.86 -519.273757 2 1 +5.9089 iter: 30 22:47:58 -5.83 -3.96 -519.273898 2 1 +5.8489 iter: 31 22:48:53 -5.97 -3.94 -519.274159 2 1 +5.8228 iter: 32 22:49:48 -6.35 -4.02 -519.274177 2 1 +5.8083 Converged after 32 iterations. Dipole moment: (-56.590985, -57.335653, -0.144987) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.836932) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.010748) 1 O ( 0.000000, 0.000000, 0.028249) 2 O ( 0.000000, 0.000000, -0.019031) 3 O ( 0.000000, 0.000000, -0.019049) 4 O ( 0.000000, 0.000000, -0.021031) 5 O ( 0.000000, 0.000000, 0.005678) 6 O ( 0.000000, 0.000000, -0.000737) 7 O ( 0.000000, 0.000000, -0.000938) 8 O ( 0.000000, 0.000000, 0.044828) 9 O ( 0.000000, 0.000000, -0.010971) 10 O ( 0.000000, 0.000000, -0.000656) 11 O ( 0.000000, 0.000000, -0.000616) 12 O ( 0.000000, 0.000000, 0.269453) 13 O ( 0.000000, 0.000000, 0.044549) 14 O ( 0.000000, 0.000000, -0.004550) 15 O ( 0.000000, 0.000000, 0.027095) 16 O ( 0.000000, 0.000000, -0.021348) 17 O ( 0.000000, 0.000000, -0.021442) 18 O ( 0.000000, 0.000000, -0.006464) 19 O ( 0.000000, 0.000000, 0.010285) 20 O ( 0.000000, 0.000000, -0.000933) 21 O ( 0.000000, 0.000000, -0.001213) 22 O ( 0.000000, 0.000000, -0.031977) 23 O ( 0.000000, 0.000000, 0.075027) 24 O ( 0.000000, 0.000000, -0.001149) 25 O ( 0.000000, 0.000000, -0.000514) 26 O ( 0.000000, 0.000000, 0.020543) 27 O ( 0.000000, 0.000000, 0.051907) 28 O ( 0.000000, 0.000000, 0.041683) 29 O ( 0.000000, 0.000000, -0.018494) 30 O ( 0.000000, 0.000000, 0.026012) 31 O ( 0.000000, 0.000000, -0.024604) 32 O ( 0.000000, 0.000000, -0.024638) 33 O ( 0.000000, 0.000000, -0.006026) 34 O ( 0.000000, 0.000000, 0.001333) 35 O ( 0.000000, 0.000000, -0.000586) 36 O ( 0.000000, 0.000000, -0.000750) 37 O ( 0.000000, 0.000000, 0.024216) 38 O ( 0.000000, 0.000000, 0.057297) 39 O ( 0.000000, 0.000000, 0.002062) 40 O ( 0.000000, 0.000000, 0.002779) 41 O ( 0.000000, 0.000000, 0.059445) 42 O ( 0.000000, 0.000000, 0.035837) 43 O ( 0.000000, 0.000000, 0.037769) 44 O ( 0.000000, 0.000000, 0.161085) 45 O ( 0.000000, 0.000000, 0.162038) 46 O ( 0.000000, 0.000000, 0.161587) 47 Ru ( 0.000000, 0.000000, -0.325945) 48 Ru ( 0.000000, 0.000000, 0.650988) 49 Ru ( 0.000000, 0.000000, -0.093262) 50 Ru ( 0.000000, 0.000000, 0.084264) 51 Ru ( 0.000000, 0.000000, -0.156678) 52 Ru ( 0.000000, 0.000000, 0.035083) 53 Ru ( 0.000000, 0.000000, -0.007712) 54 Ru ( 0.000000, 0.000000, 0.714531) 55 Ru ( 0.000000, 0.000000, -0.227836) 56 Ru ( 0.000000, 0.000000, 0.650164) 57 Ru ( 0.000000, 0.000000, -0.097772) 58 Ru ( 0.000000, 0.000000, -0.002411) 59 Ru ( 0.000000, 0.000000, -0.078562) 60 Ru ( 0.000000, 0.000000, -0.032865) 61 Ru ( 0.000000, 0.000000, -0.462921) 62 Ru ( 0.000000, 0.000000, -0.366319) 63 Ru ( 0.000000, 0.000000, 0.654144) 64 Ru ( 0.000000, 0.000000, -0.092889) 65 Ru ( 0.000000, 0.000000, 0.059746) 66 Ru ( 0.000000, 0.000000, 0.119225) 67 Ru ( 0.000000, 0.000000, -0.146638) 68 O ( 0.000000, 0.000000, -0.013699) 69 Ni ( 0.000000, 0.000000, 0.993759) 70 Ni ( 0.000000, 0.000000, 1.181059) 71 O ( 0.000000, 0.000000, 0.044224) 72 Ni ( 0.000000, 0.000000, 1.173780) 73 H ( 0.000000, 0.000000, -0.000731) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +390.320548 Potential: -543.729333 External: +0.000000 XC: -389.588327 Entropy (-ST): -0.361536 Local: +23.903704 -------------------------- Free energy: -519.454945 Extrapolated: -519.274177 Dipole-layer corrected work functions: 5.629601, 6.069480 eV Spin contamination: 2.723717 electrons Fermi level: -5.84954 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06614 0.32901 -5.81417 0.11006 0 338 -6.04166 0.32634 -5.76542 0.05226 0 339 -5.96148 0.30123 -5.69789 0.01532 0 340 -5.92911 0.27693 -5.69687 0.01502 1 337 -6.05729 0.32819 -5.79782 0.08741 1 338 -5.97987 0.31043 -5.73802 0.03235 1 339 -5.95469 0.29707 -5.69118 0.01347 1 340 -5.91723 0.26492 -5.61351 0.00294 No gap Forces in eV/Ang: 0 O 0.00124 0.00177 -0.32626 1 O 0.00010 0.00288 0.36928 2 O -0.47932 -0.00956 -0.67807 3 O 0.47839 -0.01073 -0.67737 4 O -0.00157 0.01542 0.00277 5 O -0.00422 -0.02047 0.53814 6 O 0.00798 0.02584 -0.08026 7 O -0.00699 0.02708 -0.08189 8 O -0.00413 -0.04364 -0.05320 9 O -0.00265 -0.00676 0.00376 10 O 0.03380 -0.04301 0.00502 11 O -0.03435 -0.04258 0.00498 12 O -0.00938 -0.02774 0.06166 13 O 0.00950 -0.02283 0.01597 14 O -0.00048 0.00514 -0.31138 15 O -0.00029 0.01706 0.37062 16 O -0.48319 0.00630 -0.67287 17 O 0.48295 0.00676 -0.67236 18 O -0.00106 -0.01116 -0.01254 19 O -0.00299 0.04166 0.21603 20 O -0.05796 0.01230 -0.08005 21 O 0.05683 0.01211 -0.07995 22 O -0.00044 0.03930 0.03048 23 O -0.00264 0.01318 0.01612 24 O -0.04977 -0.01219 0.00809 25 O 0.05414 -0.01367 0.00950 26 O 0.00075 0.00944 -0.01442 27 O -0.00840 -0.01736 0.00022 28 O -0.03104 -0.00333 0.00190 29 O -0.00171 0.00096 -0.33486 30 O -0.00020 -0.00988 0.33454 31 O -0.45971 0.00671 -0.67517 32 O 0.46005 0.00591 -0.67511 33 O -0.00153 -0.00109 -0.00638 34 O -0.00586 0.02533 0.59656 35 O 0.02070 -0.01861 -0.09637 36 O -0.02075 -0.01950 -0.09819 37 O 0.00172 -0.00459 -0.03504 38 O -0.00362 -0.00381 0.00201 39 O 0.01116 0.02886 0.00305 40 O -0.00481 0.02997 0.00376 41 O 0.02626 0.01678 0.03779 42 O -0.02957 0.03911 0.02786 43 O 0.01440 0.01939 0.01266 44 O -0.00023 -0.00813 1.61868 45 O -0.00004 0.00068 1.61791 46 O 0.00049 0.00354 1.61732 47 Ru 0.00012 0.01251 1.64974 48 Ru 0.00103 0.00194 -2.52189 49 Ru 0.00005 -0.01180 0.24040 50 Ru -0.00170 0.00740 -0.34979 51 Ru 0.00088 0.00350 0.01822 52 Ru -0.00201 0.01947 -0.00932 53 Ru -0.00113 -0.01098 0.01201 54 Ru -0.00088 0.01176 -0.03722 55 Ru 0.00023 0.00812 1.69117 56 Ru -0.00076 -0.00221 -2.49932 57 Ru 0.00143 -0.03496 0.39933 58 Ru 0.00464 0.04457 -0.26096 59 Ru -0.00386 -0.00622 0.00911 60 Ru -0.00080 -0.00323 -0.02389 61 Ru -0.00303 0.01671 0.00378 62 Ru -0.00015 -0.02194 1.65228 63 Ru -0.00029 -0.00545 -2.51987 64 Ru 0.00026 0.05109 0.45341 65 Ru 0.00195 -0.04420 -0.27933 66 Ru -0.00200 0.01291 -0.00560 67 Ru -0.00157 -0.00651 -0.01595 68 O -0.00229 -0.00306 -0.02123 69 Ni -0.00348 -0.00847 0.00700 70 Ni -0.00247 0.00627 -0.00161 71 O -0.01152 -0.02161 0.01326 72 Ni -0.00017 -0.00893 -0.01863 73 H -0.01301 -0.00146 -0.01276 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197369 0.001324 20.150628 ( 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 0.004651 0.111867 23.347327 ( 0.0000, 0.0000, 0.0000) 9 O 3.195359 0.005167 22.723370 ( 0.0000, 0.0000, 0.0000) 10 O 1.249814 1.570774 21.396879 ( 0.0000, 0.0000, 0.0000) 11 O 5.143705 1.571196 21.397637 ( 0.0000, 0.0000, 0.0000) 12 O 0.002274 0.092343 25.952813 ( 0.0000, 0.0000, 0.0000) 13 O 4.399544 1.486995 24.778844 ( 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 3.197482 3.116831 20.164982 ( 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 0.003732 3.073568 23.372725 ( 0.0000, 0.0000, 0.0000) 23 O 3.195303 3.105762 22.612016 ( 0.0000, 0.0000, 0.0000) 24 O 1.236479 4.669394 21.412429 ( 0.0000, 0.0000, 0.0000) 25 O 5.157725 4.668406 21.413958 ( 0.0000, 0.0000, 0.0000) 26 O -0.004328 3.053948 25.736750 ( 0.0000, 0.0000, 0.0000) 27 O 4.440600 4.669883 24.757361 ( 0.0000, 0.0000, 0.0000) 28 O 1.949125 4.680690 24.793547 ( 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 3.197621 6.227292 20.167773 ( 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 0.000155 6.127154 23.399068 ( 0.0000, 0.0000, 0.0000) 38 O 3.196734 6.239986 22.596484 ( 0.0000, 0.0000, 0.0000) 39 O 1.237425 7.786126 21.443859 ( 0.0000, 0.0000, 0.0000) 40 O 5.155571 7.786467 21.445701 ( 0.0000, 0.0000, 0.0000) 41 O -0.069532 6.146704 26.058248 ( 0.0000, 0.0000, 0.0000) 42 O 4.416276 7.782877 24.767496 ( 0.0000, 0.0000, 0.0000) 43 O 1.979594 7.766002 24.780258 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001027 0.023567 21.436958 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196115 1.524746 21.460680 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203245 -0.052539 25.121721 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006499 1.448988 24.745302 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000491 3.117990 21.414629 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196950 4.668570 21.425230 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.004840 4.640905 24.668539 ( 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 -0.001001 6.227834 21.457511 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196464 7.824549 21.468486 ( 0.0000, 0.0000, 0.0000) 68 O 3.197610 -0.035242 26.797064 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.203442 6.213792 24.563936 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.200098 3.122448 24.570416 ( 0.0000, 0.0000, 1.1000) 71 O 2.004968 1.498191 24.781808 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.002127 7.787776 24.754095 ( 0.0000, 0.0000, 1.1000) 73 H 0.730798 6.130613 26.614498 ( 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 22:52:13 -3.42 +inf -519.442320 3 1 +6.0657 iter: 2 22:53:08 -3.16 -2.52 -520.459111 3 1 +4.0133 iter: 3 22:54:03 -3.36 -2.09 -519.280192 3 1 +5.8004 iter: 4 22:54:58 -4.19 -3.26 -519.277788 3 1 +5.7832 iter: 5 22:55:53 -4.54 -3.38 -519.274632 3 1 +5.7382 iter: 6 22:56:48 -5.14 -3.65 -519.274561 2 1 +5.6857 iter: 7 22:57:43 -5.42 -3.47 -519.274519 2 1 +5.7156 iter: 8 22:58:38 -5.84 -3.71 -519.274019 2 1 +5.6947 iter: 9 22:59:34 -5.89 -3.84 -519.273885 2 1 +5.6820 iter: 10 23:00:29 -5.97 -3.90 -519.273717 2 1 +5.6588 iter: 11 23:01:24 -6.36 -3.92 -519.274275 2 1 +5.6675 iter: 12 23:02:20 -6.31 -3.84 -519.273822 2 1 +5.6616 iter: 13 23:03:15 -6.01 -4.07 -519.273803 2 1 +5.6600 Converged after 13 iterations. Dipole moment: (-56.645103, -57.198400, -0.146920) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.661987) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011678) 1 O ( 0.000000, 0.000000, 0.027813) 2 O ( 0.000000, 0.000000, -0.020487) 3 O ( 0.000000, 0.000000, -0.020509) 4 O ( 0.000000, 0.000000, -0.020528) 5 O ( 0.000000, 0.000000, 0.006161) 6 O ( 0.000000, 0.000000, -0.000920) 7 O ( 0.000000, 0.000000, -0.001122) 8 O ( 0.000000, 0.000000, 0.044758) 9 O ( 0.000000, 0.000000, -0.011013) 10 O ( 0.000000, 0.000000, -0.001006) 11 O ( 0.000000, 0.000000, -0.000928) 12 O ( 0.000000, 0.000000, 0.270045) 13 O ( 0.000000, 0.000000, 0.042777) 14 O ( 0.000000, 0.000000, -0.005517) 15 O ( 0.000000, 0.000000, 0.026708) 16 O ( 0.000000, 0.000000, -0.022636) 17 O ( 0.000000, 0.000000, -0.022741) 18 O ( 0.000000, 0.000000, -0.006294) 19 O ( 0.000000, 0.000000, 0.010762) 20 O ( 0.000000, 0.000000, -0.000985) 21 O ( 0.000000, 0.000000, -0.001257) 22 O ( 0.000000, 0.000000, -0.033354) 23 O ( 0.000000, 0.000000, 0.074166) 24 O ( 0.000000, 0.000000, -0.001652) 25 O ( 0.000000, 0.000000, -0.001056) 26 O ( 0.000000, 0.000000, 0.020211) 27 O ( 0.000000, 0.000000, 0.044165) 28 O ( 0.000000, 0.000000, 0.034931) 29 O ( 0.000000, 0.000000, -0.019275) 30 O ( 0.000000, 0.000000, 0.025654) 31 O ( 0.000000, 0.000000, -0.026055) 32 O ( 0.000000, 0.000000, -0.026106) 33 O ( 0.000000, 0.000000, -0.005885) 34 O ( 0.000000, 0.000000, 0.001920) 35 O ( 0.000000, 0.000000, -0.000700) 36 O ( 0.000000, 0.000000, -0.000866) 37 O ( 0.000000, 0.000000, 0.022914) 38 O ( 0.000000, 0.000000, 0.056718) 39 O ( 0.000000, 0.000000, 0.001854) 40 O ( 0.000000, 0.000000, 0.002600) 41 O ( 0.000000, 0.000000, 0.059503) 42 O ( 0.000000, 0.000000, 0.034564) 43 O ( 0.000000, 0.000000, 0.036721) 44 O ( 0.000000, 0.000000, 0.161848) 45 O ( 0.000000, 0.000000, 0.162283) 46 O ( 0.000000, 0.000000, 0.162362) 47 Ru ( 0.000000, 0.000000, -0.346289) 48 Ru ( 0.000000, 0.000000, 0.653452) 49 Ru ( 0.000000, 0.000000, -0.095102) 50 Ru ( 0.000000, 0.000000, 0.086764) 51 Ru ( 0.000000, 0.000000, -0.162614) 52 Ru ( 0.000000, 0.000000, 0.037352) 53 Ru ( 0.000000, 0.000000, -0.010203) 54 Ru ( 0.000000, 0.000000, 0.717130) 55 Ru ( 0.000000, 0.000000, -0.247436) 56 Ru ( 0.000000, 0.000000, 0.654140) 57 Ru ( 0.000000, 0.000000, -0.099593) 58 Ru ( 0.000000, 0.000000, 0.001507) 59 Ru ( 0.000000, 0.000000, -0.090630) 60 Ru ( 0.000000, 0.000000, -0.033224) 61 Ru ( 0.000000, 0.000000, -0.497877) 62 Ru ( 0.000000, 0.000000, -0.383344) 63 Ru ( 0.000000, 0.000000, 0.658179) 64 Ru ( 0.000000, 0.000000, -0.096080) 65 Ru ( 0.000000, 0.000000, 0.065015) 66 Ru ( 0.000000, 0.000000, 0.116233) 67 Ru ( 0.000000, 0.000000, -0.143063) 68 O ( 0.000000, 0.000000, -0.013887) 69 Ni ( 0.000000, 0.000000, 0.977260) 70 Ni ( 0.000000, 0.000000, 1.166901) 71 O ( 0.000000, 0.000000, 0.042483) 72 Ni ( 0.000000, 0.000000, 1.171807) 73 H ( 0.000000, 0.000000, -0.000785) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +390.747831 Potential: -544.137119 External: +0.000000 XC: -389.615260 Entropy (-ST): -0.361884 Local: +23.911687 -------------------------- Free energy: -519.454745 Extrapolated: -519.273803 Dipole-layer corrected work functions: 5.629464, 6.075206 eV Spin contamination: 2.862608 electrons Fermi level: -5.85233 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06332 0.32850 -5.82091 0.11595 0 338 -6.04017 0.32572 -5.76981 0.05368 0 339 -5.96312 0.30055 -5.70134 0.01551 0 340 -5.92956 0.27470 -5.70078 0.01535 1 337 -6.05999 0.32818 -5.80730 0.09630 1 338 -5.98042 0.30945 -5.74306 0.03369 1 339 -5.95471 0.29523 -5.69487 0.01371 1 340 -5.91597 0.26040 -5.61984 0.00316 No gap Forces in eV/Ang: 0 O 0.00104 0.00022 -0.31936 1 O 0.00024 0.00204 0.36802 2 O -0.47473 -0.00936 -0.67911 3 O 0.47380 -0.01060 -0.67835 4 O -0.00090 0.01446 0.00200 5 O -0.00424 -0.02014 0.53852 6 O 0.01021 0.02599 -0.08586 7 O -0.00912 0.02717 -0.08758 8 O 0.00454 -0.00931 -0.03090 9 O -0.00467 -0.01105 0.00582 10 O 0.03832 -0.03380 0.00085 11 O -0.03813 -0.03197 -0.00021 12 O 0.00735 0.01157 -0.01305 13 O -0.00695 -0.01494 0.00885 14 O -0.00066 0.00790 -0.30835 15 O -0.00032 0.01755 0.37353 16 O -0.48168 0.00620 -0.67470 17 O 0.48144 0.00665 -0.67413 18 O -0.00128 -0.01639 -0.00311 19 O -0.00204 0.03838 0.22757 20 O -0.05749 0.01108 -0.08072 21 O 0.05622 0.01072 -0.08099 22 O -0.00394 0.03079 0.00977 23 O -0.00005 0.01006 0.02824 24 O -0.03424 -0.01437 -0.00366 25 O 0.03792 -0.01573 -0.00185 26 O -0.00506 0.00483 -0.00574 27 O -0.05339 -0.02768 -0.00032 28 O 0.01056 0.00312 -0.00259 29 O -0.00188 -0.00078 -0.32926 30 O -0.00014 -0.00911 0.33506 31 O -0.45564 0.00658 -0.67632 32 O 0.45595 0.00572 -0.67634 33 O -0.00084 -0.00070 0.00009 34 O -0.00624 0.02884 0.60145 35 O 0.02195 -0.01725 -0.09715 36 O -0.02177 -0.01814 -0.09914 37 O -0.00441 -0.02217 -0.03147 38 O 0.00051 0.00235 0.01810 39 O 0.01391 0.02011 0.00280 40 O -0.00931 0.01849 0.00310 41 O -0.01422 0.00892 0.01663 42 O -0.03047 0.02857 0.01204 43 O 0.01388 -0.00851 0.00919 44 O -0.00018 -0.00810 1.64241 45 O -0.00007 -0.00019 1.64089 46 O 0.00048 0.00429 1.64255 47 Ru 0.00010 0.01592 1.63281 48 Ru 0.00107 -0.00019 -2.52540 49 Ru -0.00039 -0.00884 0.24357 50 Ru -0.00160 0.00361 -0.34475 51 Ru 0.00226 0.01161 -0.01321 52 Ru -0.00385 -0.00595 0.00808 53 Ru 0.00465 0.00432 -0.03600 54 Ru -0.00320 -0.02325 0.00513 55 Ru 0.00030 0.00720 1.67918 56 Ru -0.00084 -0.00159 -2.49961 57 Ru 0.00122 -0.03727 0.39935 58 Ru 0.00497 0.04488 -0.25894 59 Ru -0.00265 -0.06886 0.00630 60 Ru -0.00142 -0.00696 0.00043 61 Ru -0.01730 -0.00155 0.03276 62 Ru -0.00009 -0.02402 1.63451 63 Ru -0.00023 -0.00371 -2.52262 64 Ru 0.00021 0.04850 0.45193 65 Ru 0.00171 -0.04163 -0.27349 66 Ru 0.00131 0.03241 -0.03338 67 Ru -0.00088 0.01562 0.01068 68 O -0.00871 -0.00153 0.00861 69 Ni -0.00785 -0.00688 0.00801 70 Ni -0.01006 -0.00846 -0.00405 71 O -0.00549 0.00174 0.00233 72 Ni -0.00407 0.00498 0.00683 73 H 0.02412 -0.00656 0.00974 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197241 0.003998 20.150736 ( 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 0.004641 0.113525 23.340031 ( 0.0000, 0.0000, 0.0000) 9 O 3.195492 0.003211 22.723629 ( 0.0000, 0.0000, 0.0000) 10 O 1.253670 1.566153 21.398080 ( 0.0000, 0.0000, 0.0000) 11 O 5.140029 1.567639 21.398459 ( 0.0000, 0.0000, 0.0000) 12 O 0.001125 0.085844 25.957983 ( 0.0000, 0.0000, 0.0000) 13 O 4.399714 1.482786 24.782085 ( 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 3.197227 3.113615 20.166145 ( 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 0.003452 3.075408 23.371704 ( 0.0000, 0.0000, 0.0000) 23 O 3.194938 3.106999 22.617681 ( 0.0000, 0.0000, 0.0000) 24 O 1.233471 4.668957 21.412729 ( 0.0000, 0.0000, 0.0000) 25 O 5.161418 4.666941 21.414491 ( 0.0000, 0.0000, 0.0000) 26 O -0.004466 3.059014 25.731344 ( 0.0000, 0.0000, 0.0000) 27 O 4.432620 4.664963 24.764323 ( 0.0000, 0.0000, 0.0000) 28 O 1.952272 4.679458 24.799257 ( 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 3.197481 6.226563 20.168358 ( 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 0.001631 6.121547 23.399854 ( 0.0000, 0.0000, 0.0000) 38 O 3.196560 6.240456 22.600604 ( 0.0000, 0.0000, 0.0000) 39 O 1.237595 7.788381 21.445352 ( 0.0000, 0.0000, 0.0000) 40 O 5.155440 7.788157 21.446232 ( 0.0000, 0.0000, 0.0000) 41 O -0.070160 6.141802 26.062170 ( 0.0000, 0.0000, 0.0000) 42 O 4.417063 7.792380 24.772246 ( 0.0000, 0.0000, 0.0000) 43 O 1.977328 7.766334 24.783162 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001041 0.023500 21.437496 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196213 1.526104 21.460524 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203323 -0.051231 25.121408 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006845 1.448546 24.742375 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000493 3.118999 21.413895 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197055 4.668184 21.425657 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.003971 4.641593 24.668431 ( 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 -0.001011 6.227379 21.457898 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196401 7.823668 21.467758 ( 0.0000, 0.0000, 0.0000) 68 O 3.198585 -0.037240 26.795319 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.203031 6.212824 24.563475 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.200603 3.124664 24.569522 ( 0.0000, 0.0000, 1.1000) 71 O 2.004228 1.501991 24.782817 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.002399 7.787707 24.753897 ( 0.0000, 0.0000, 1.1000) 73 H 0.732138 6.131228 26.613885 ( 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 23:05:40 -2.80 +inf -519.476886 4 1 +5.8459 iter: 2 23:06:35 -2.99 -2.49 -520.689904 3 1 +3.7176 iter: 3 23:07:30 -3.28 -2.05 -519.280192 3 1 +5.5713 iter: 4 23:08:25 -4.09 -3.03 -519.274363 3 1 +5.5396 iter: 5 23:09:20 -4.22 -3.15 -519.269872 3 1 +5.5100 iter: 6 23:10:15 -4.57 -3.33 -519.268941 2 1 +5.4538 iter: 7 23:11:11 -5.03 -3.25 -519.268890 2 1 +5.5022 iter: 8 23:12:06 -5.15 -3.38 -519.266333 3 1 +5.4806 iter: 9 23:13:01 -5.44 -3.59 -519.266030 2 1 +5.4796 iter: 10 23:13:56 -5.50 -3.63 -519.265487 2 1 +5.4654 iter: 11 23:14:51 -5.86 -3.57 -519.266512 2 1 +5.4901 iter: 12 23:15:46 -5.71 -3.56 -519.265287 2 1 +5.4805 iter: 13 23:16:41 -5.30 -3.77 -519.264975 2 1 +5.4800 iter: 14 23:17:37 -5.30 -3.88 -519.264827 2 1 +5.4769 iter: 15 23:18:32 -5.82 -3.90 -519.267005 2 1 +5.5021 iter: 16 23:19:27 -5.68 -3.58 -519.264929 2 1 +5.4816 iter: 17 23:20:22 -6.01 -4.07 -519.264967 2 1 +5.4829 Converged after 17 iterations. Dipole moment: (-56.664638, -56.935139, -0.151446) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.486278) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011929) 1 O ( 0.000000, 0.000000, 0.027637) 2 O ( 0.000000, 0.000000, -0.020909) 3 O ( 0.000000, 0.000000, -0.020931) 4 O ( 0.000000, 0.000000, -0.020386) 5 O ( 0.000000, 0.000000, 0.006186) 6 O ( 0.000000, 0.000000, -0.001055) 7 O ( 0.000000, 0.000000, -0.001267) 8 O ( 0.000000, 0.000000, 0.045068) 9 O ( 0.000000, 0.000000, -0.011776) 10 O ( 0.000000, 0.000000, -0.001382) 11 O ( 0.000000, 0.000000, -0.001231) 12 O ( 0.000000, 0.000000, 0.270638) 13 O ( 0.000000, 0.000000, 0.040533) 14 O ( 0.000000, 0.000000, -0.005886) 15 O ( 0.000000, 0.000000, 0.026471) 16 O ( 0.000000, 0.000000, -0.023148) 17 O ( 0.000000, 0.000000, -0.023271) 18 O ( 0.000000, 0.000000, -0.006500) 19 O ( 0.000000, 0.000000, 0.010830) 20 O ( 0.000000, 0.000000, -0.000992) 21 O ( 0.000000, 0.000000, -0.001250) 22 O ( 0.000000, 0.000000, -0.034777) 23 O ( 0.000000, 0.000000, 0.072953) 24 O ( 0.000000, 0.000000, -0.002285) 25 O ( 0.000000, 0.000000, -0.001764) 26 O ( 0.000000, 0.000000, 0.018240) 27 O ( 0.000000, 0.000000, 0.035314) 28 O ( 0.000000, 0.000000, 0.026928) 29 O ( 0.000000, 0.000000, -0.019442) 30 O ( 0.000000, 0.000000, 0.025488) 31 O ( 0.000000, 0.000000, -0.026877) 32 O ( 0.000000, 0.000000, -0.026950) 33 O ( 0.000000, 0.000000, -0.005992) 34 O ( 0.000000, 0.000000, 0.002030) 35 O ( 0.000000, 0.000000, -0.000772) 36 O ( 0.000000, 0.000000, -0.000948) 37 O ( 0.000000, 0.000000, 0.021639) 38 O ( 0.000000, 0.000000, 0.055639) 39 O ( 0.000000, 0.000000, 0.001698) 40 O ( 0.000000, 0.000000, 0.002496) 41 O ( 0.000000, 0.000000, 0.059830) 42 O ( 0.000000, 0.000000, 0.033421) 43 O ( 0.000000, 0.000000, 0.036358) 44 O ( 0.000000, 0.000000, 0.162030) 45 O ( 0.000000, 0.000000, 0.162213) 46 O ( 0.000000, 0.000000, 0.162989) 47 Ru ( 0.000000, 0.000000, -0.356002) 48 Ru ( 0.000000, 0.000000, 0.651821) 49 Ru ( 0.000000, 0.000000, -0.094996) 50 Ru ( 0.000000, 0.000000, 0.084186) 51 Ru ( 0.000000, 0.000000, -0.162307) 52 Ru ( 0.000000, 0.000000, 0.037109) 53 Ru ( 0.000000, 0.000000, -0.015647) 54 Ru ( 0.000000, 0.000000, 0.714010) 55 Ru ( 0.000000, 0.000000, -0.250104) 56 Ru ( 0.000000, 0.000000, 0.657617) 57 Ru ( 0.000000, 0.000000, -0.099970) 58 Ru ( 0.000000, 0.000000, 0.005809) 59 Ru ( 0.000000, 0.000000, -0.104913) 60 Ru ( 0.000000, 0.000000, -0.035653) 61 Ru ( 0.000000, 0.000000, -0.546185) 62 Ru ( 0.000000, 0.000000, -0.396766) 63 Ru ( 0.000000, 0.000000, 0.662471) 64 Ru ( 0.000000, 0.000000, -0.098443) 65 Ru ( 0.000000, 0.000000, 0.067709) 66 Ru ( 0.000000, 0.000000, 0.116916) 67 Ru ( 0.000000, 0.000000, -0.145265) 68 O ( 0.000000, 0.000000, -0.014704) 69 Ni ( 0.000000, 0.000000, 0.972305) 70 Ni ( 0.000000, 0.000000, 1.146519) 71 O ( 0.000000, 0.000000, 0.040690) 72 Ni ( 0.000000, 0.000000, 1.167075) 73 H ( 0.000000, 0.000000, -0.000879) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +390.384548 Potential: -543.816592 External: +0.000000 XC: -389.567976 Entropy (-ST): -0.361675 Local: +23.915890 -------------------------- Free energy: -519.445805 Extrapolated: -519.264967 Dipole-layer corrected work functions: 5.629405, 6.088878 eV Spin contamination: 2.981144 electrons Fermi level: -5.85914 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06622 0.32812 -5.83195 0.12243 0 338 -6.04183 0.32492 -5.77963 0.05645 0 339 -5.96987 0.30052 -5.70947 0.01591 0 340 -5.93421 0.27259 -5.70799 0.01547 1 337 -6.06808 0.32830 -5.82374 0.11001 1 338 -5.98514 0.30851 -5.75214 0.03509 1 339 -5.95731 0.29230 -5.70226 0.01386 1 340 -5.91869 0.25564 -5.62917 0.00332 No gap Forces in eV/Ang: 0 O 0.00109 -0.00184 -0.31886 1 O 0.00037 0.00149 0.36558 2 O -0.47626 -0.00937 -0.67934 3 O 0.47526 -0.01069 -0.67852 4 O 0.00244 -0.04858 0.00895 5 O -0.00459 -0.01942 0.54279 6 O 0.01245 0.02646 -0.09092 7 O -0.01133 0.02716 -0.09310 8 O 0.02457 0.02241 0.19171 9 O -0.01074 0.03747 -0.03416 10 O -0.06482 0.11249 -0.02391 11 O 0.06529 0.08807 -0.01868 12 O 0.04551 0.23080 -0.25844 13 O 0.00418 0.06635 -0.02338 14 O -0.00073 0.01003 -0.30658 15 O -0.00026 0.01716 0.37262 16 O -0.48223 0.00693 -0.67506 17 O 0.48199 0.00739 -0.67435 18 O 0.00038 0.06483 -0.02685 19 O -0.00080 0.02535 0.23049 20 O -0.06032 0.00813 -0.07239 21 O 0.05877 0.00755 -0.07356 22 O -0.01150 -0.02393 -0.00103 23 O 0.00778 -0.02832 -0.12863 24 O 0.09397 0.00433 -0.02481 25 O -0.10744 0.02751 -0.02892 26 O -0.01592 -0.11439 0.05284 27 O 0.14056 0.09389 -0.00244 28 O -0.03869 0.04220 0.01800 29 O -0.00216 -0.00010 -0.32690 30 O -0.00002 -0.00862 0.33370 31 O -0.45583 0.00574 -0.67664 32 O 0.45611 0.00486 -0.67673 33 O 0.00181 0.00017 -0.00804 34 O -0.00690 0.03782 0.60816 35 O 0.01982 -0.01467 -0.09066 36 O -0.01928 -0.01554 -0.09275 37 O -0.04452 0.07314 -0.03327 38 O 0.01255 -0.00442 -0.08189 39 O 0.00701 -0.05897 -0.00790 40 O -0.00729 -0.04903 0.00385 41 O -0.08907 0.08415 -0.07515 42 O -0.01940 -0.14558 -0.08314 43 O 0.05768 -0.03426 -0.01307 44 O -0.00014 -0.00958 1.64180 45 O -0.00017 0.00217 1.64026 46 O 0.00040 0.00344 1.64034 47 Ru 0.00007 0.01775 1.63104 48 Ru 0.00112 -0.00331 -2.52294 49 Ru -0.00116 -0.00361 0.24791 50 Ru -0.00133 0.00088 -0.34206 51 Ru -0.00096 0.03265 -0.10192 52 Ru -0.00434 -0.01506 0.09292 53 Ru -0.07474 0.04646 -0.06757 54 Ru 0.00122 -0.14362 0.11604 55 Ru 0.00034 0.00585 1.67868 56 Ru -0.00092 -0.00233 -2.49999 57 Ru 0.00102 -0.03893 0.41091 58 Ru 0.00570 0.04427 -0.25874 59 Ru 0.01113 -0.25127 0.00955 60 Ru 0.00231 -0.01130 0.04704 61 Ru -0.07318 -0.01545 0.03919 62 Ru -0.00001 -0.02411 1.62995 63 Ru -0.00014 0.00081 -2.52438 64 Ru 0.00010 0.04277 0.46212 65 Ru 0.00112 -0.04033 -0.27135 66 Ru 0.00336 0.09194 -0.05319 67 Ru 0.00254 0.01253 0.04494 68 O -0.04412 0.03101 0.09660 69 Ni 0.00813 0.04144 0.02365 70 Ni -0.02567 -0.08114 0.02505 71 O 0.00645 -0.05927 0.00656 72 Ni -0.01610 0.04424 0.04451 73 H 0.07182 -0.01337 0.03539 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197332 0.001720 20.150718 ( 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 0.004720 0.112196 23.346180 ( 0.0000, 0.0000, 0.0000) 9 O 3.195256 0.004921 22.723530 ( 0.0000, 0.0000, 0.0000) 10 O 1.250544 1.570077 21.396956 ( 0.0000, 0.0000, 0.0000) 11 O 5.142934 1.570640 21.397664 ( 0.0000, 0.0000, 0.0000) 12 O 0.002213 0.091536 25.953450 ( 0.0000, 0.0000, 0.0000) 13 O 4.399509 1.486340 24.779381 ( 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 3.197421 3.116430 20.165209 ( 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 0.003573 3.073765 23.372729 ( 0.0000, 0.0000, 0.0000) 23 O 3.195242 3.105947 22.612972 ( 0.0000, 0.0000, 0.0000) 24 O 1.235946 4.669277 21.412485 ( 0.0000, 0.0000, 0.0000) 25 O 5.158299 4.668144 21.414071 ( 0.0000, 0.0000, 0.0000) 26 O -0.004555 3.054467 25.736035 ( 0.0000, 0.0000, 0.0000) 27 O 4.439206 4.669015 24.758474 ( 0.0000, 0.0000, 0.0000) 28 O 1.949362 4.680552 24.794409 ( 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 6.227228 20.167956 ( 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 0.000166 6.126204 23.399087 ( 0.0000, 0.0000, 0.0000) 38 O 3.196715 6.240149 22.597214 ( 0.0000, 0.0000, 0.0000) 39 O 1.237490 7.786543 21.444230 ( 0.0000, 0.0000, 0.0000) 40 O 5.155445 7.786826 21.445980 ( 0.0000, 0.0000, 0.0000) 41 O -0.069896 6.146076 26.058861 ( 0.0000, 0.0000, 0.0000) 42 O 4.416108 7.784309 24.768120 ( 0.0000, 0.0000, 0.0000) 43 O 1.979251 7.765987 24.780640 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001038 0.023691 21.436737 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196051 1.524863 21.460799 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203135 -0.052275 25.121472 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006420 1.448629 24.744982 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000538 3.117538 21.414603 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196923 4.668523 21.425473 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.005085 4.640833 24.668742 ( 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 -0.001032 6.228006 21.457337 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196413 7.824660 21.468648 ( 0.0000, 0.0000, 0.0000) 68 O 3.197480 -0.035516 26.796804 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.203241 6.213606 24.564043 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.199942 3.122564 24.570433 ( 0.0000, 0.0000, 1.1000) 71 O 2.004658 1.498703 24.782018 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.002019 7.787783 24.754258 ( 0.0000, 0.0000, 1.1000) 73 H 0.731145 6.130545 26.614212 ( 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 23:22:47 -2.90 +inf -519.561905 4 1 +5.8439 iter: 2 23:23:42 -2.88 -2.43 -521.362739 2 1 +3.2821 iter: 3 23:24:37 -3.16 -1.96 -519.278227 3 1 +5.4670 iter: 4 23:25:32 -3.94 -3.14 -519.277787 2 1 +5.4926 iter: 5 23:26:27 -4.05 -3.20 -519.273341 2 1 +5.5676 iter: 6 23:27:22 -4.98 -3.45 -519.273429 2 1 +5.5555 iter: 7 23:28:17 -4.80 -3.44 -519.275136 2 1 +5.6043 iter: 8 23:29:13 -5.36 -3.42 -519.273266 2 1 +5.5864 iter: 9 23:30:08 -5.69 -3.62 -519.273511 2 1 +5.6028 iter: 10 23:31:03 -5.81 -3.69 -519.273678 2 1 +5.6164 iter: 11 23:31:58 -5.88 -3.70 -519.274004 2 1 +5.6305 iter: 12 23:32:53 -5.87 -3.74 -519.273603 2 1 +5.6143 iter: 13 23:33:48 -5.49 -3.69 -519.273737 2 1 +5.6225 iter: 14 23:34:43 -5.49 -3.98 -519.273601 2 1 +5.6195 iter: 15 23:35:39 -5.65 -4.07 -519.273840 2 1 +5.6247 iter: 16 23:36:34 -6.00 -4.00 -519.273457 2 1 +5.6176 iter: 17 23:37:29 -6.40 -4.13 -519.273577 2 1 +5.6207 Converged after 17 iterations. Dipole moment: (-56.584520, -57.188120, -0.148329) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.619433) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011965) 1 O ( 0.000000, 0.000000, 0.027799) 2 O ( 0.000000, 0.000000, -0.020814) 3 O ( 0.000000, 0.000000, -0.020835) 4 O ( 0.000000, 0.000000, -0.020694) 5 O ( 0.000000, 0.000000, 0.006266) 6 O ( 0.000000, 0.000000, -0.000987) 7 O ( 0.000000, 0.000000, -0.001187) 8 O ( 0.000000, 0.000000, 0.044495) 9 O ( 0.000000, 0.000000, -0.011298) 10 O ( 0.000000, 0.000000, -0.001205) 11 O ( 0.000000, 0.000000, -0.001115) 12 O ( 0.000000, 0.000000, 0.269346) 13 O ( 0.000000, 0.000000, 0.042730) 14 O ( 0.000000, 0.000000, -0.005517) 15 O ( 0.000000, 0.000000, 0.026656) 16 O ( 0.000000, 0.000000, -0.022987) 17 O ( 0.000000, 0.000000, -0.023092) 18 O ( 0.000000, 0.000000, -0.006410) 19 O ( 0.000000, 0.000000, 0.010878) 20 O ( 0.000000, 0.000000, -0.001007) 21 O ( 0.000000, 0.000000, -0.001278) 22 O ( 0.000000, 0.000000, -0.033541) 23 O ( 0.000000, 0.000000, 0.074126) 24 O ( 0.000000, 0.000000, -0.001921) 25 O ( 0.000000, 0.000000, -0.001341) 26 O ( 0.000000, 0.000000, 0.019442) 27 O ( 0.000000, 0.000000, 0.043348) 28 O ( 0.000000, 0.000000, 0.034125) 29 O ( 0.000000, 0.000000, -0.019552) 30 O ( 0.000000, 0.000000, 0.025656) 31 O ( 0.000000, 0.000000, -0.026667) 32 O ( 0.000000, 0.000000, -0.026721) 33 O ( 0.000000, 0.000000, -0.005941) 34 O ( 0.000000, 0.000000, 0.002038) 35 O ( 0.000000, 0.000000, -0.000728) 36 O ( 0.000000, 0.000000, -0.000895) 37 O ( 0.000000, 0.000000, 0.022685) 38 O ( 0.000000, 0.000000, 0.055937) 39 O ( 0.000000, 0.000000, 0.001820) 40 O ( 0.000000, 0.000000, 0.002576) 41 O ( 0.000000, 0.000000, 0.059397) 42 O ( 0.000000, 0.000000, 0.034293) 43 O ( 0.000000, 0.000000, 0.036741) 44 O ( 0.000000, 0.000000, 0.161934) 45 O ( 0.000000, 0.000000, 0.162152) 46 O ( 0.000000, 0.000000, 0.162722) 47 Ru ( 0.000000, 0.000000, -0.354501) 48 Ru ( 0.000000, 0.000000, 0.652033) 49 Ru ( 0.000000, 0.000000, -0.094609) 50 Ru ( 0.000000, 0.000000, 0.086908) 51 Ru ( 0.000000, 0.000000, -0.161739) 52 Ru ( 0.000000, 0.000000, 0.038722) 53 Ru ( 0.000000, 0.000000, -0.010818) 54 Ru ( 0.000000, 0.000000, 0.717349) 55 Ru ( 0.000000, 0.000000, -0.247708) 56 Ru ( 0.000000, 0.000000, 0.657988) 57 Ru ( 0.000000, 0.000000, -0.100594) 58 Ru ( 0.000000, 0.000000, 0.003651) 59 Ru ( 0.000000, 0.000000, -0.098305) 60 Ru ( 0.000000, 0.000000, -0.033972) 61 Ru ( 0.000000, 0.000000, -0.506260) 62 Ru ( 0.000000, 0.000000, -0.391720) 63 Ru ( 0.000000, 0.000000, 0.660862) 64 Ru ( 0.000000, 0.000000, -0.097685) 65 Ru ( 0.000000, 0.000000, 0.066677) 66 Ru ( 0.000000, 0.000000, 0.116586) 67 Ru ( 0.000000, 0.000000, -0.149283) 68 O ( 0.000000, 0.000000, -0.013825) 69 Ni ( 0.000000, 0.000000, 0.977856) 70 Ni ( 0.000000, 0.000000, 1.166855) 71 O ( 0.000000, 0.000000, 0.042613) 72 Ni ( 0.000000, 0.000000, 1.173025) 73 H ( 0.000000, 0.000000, -0.000803) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +390.474197 Potential: -543.873683 External: +0.000000 XC: -389.602680 Entropy (-ST): -0.361447 Local: +23.909312 -------------------------- Free energy: -519.454301 Extrapolated: -519.273577 Dipole-layer corrected work functions: 5.630086, 6.080104 eV Spin contamination: 2.911453 electrons Fermi level: -5.85509 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06618 0.32851 -5.82554 0.11880 0 338 -6.04169 0.32554 -5.77311 0.05417 0 339 -5.96590 0.30056 -5.70406 0.01550 0 340 -5.93129 0.27371 -5.70305 0.01520 1 337 -6.06328 0.32823 -5.81211 0.09913 1 338 -5.98247 0.30913 -5.74641 0.03404 1 339 -5.95683 0.29479 -5.69722 0.01360 1 340 -5.91807 0.25965 -5.62293 0.00318 No gap Forces in eV/Ang: 0 O 0.00114 -0.00022 -0.31947 1 O 0.00021 0.00131 0.36605 2 O -0.47869 -0.00963 -0.68071 3 O 0.47777 -0.01092 -0.67995 4 O -0.00098 0.00465 0.00505 5 O -0.00398 -0.02235 0.53516 6 O 0.00673 0.02542 -0.08388 7 O -0.00559 0.02650 -0.08549 8 O -0.00090 -0.01307 0.00974 9 O 0.00128 0.00430 -0.00610 10 O 0.01756 0.00025 -0.00416 11 O -0.01848 -0.00711 -0.00349 12 O -0.00395 0.05668 -0.05137 13 O 0.00413 0.00728 0.00060 14 O -0.00059 0.00718 -0.30828 15 O -0.00025 0.01862 0.37252 16 O -0.48444 0.00712 -0.67583 17 O 0.48421 0.00759 -0.67532 18 O 0.00011 0.00740 -0.03058 19 O -0.00340 0.04599 0.22064 20 O -0.05706 0.01155 -0.08529 21 O 0.05580 0.01121 -0.08534 22 O 0.00101 0.01675 0.02768 23 O -0.00132 0.00330 -0.01865 24 O -0.01896 -0.00665 -0.00361 25 O 0.01619 -0.00320 -0.00954 26 O -0.00102 -0.02862 0.02035 27 O 0.00888 -0.00556 -0.00482 28 O -0.00575 0.00308 -0.00353 29 O -0.00207 0.00026 -0.32796 30 O -0.00009 -0.00933 0.33452 31 O -0.45861 0.00591 -0.67847 32 O 0.45893 0.00505 -0.67855 33 O -0.00123 0.00227 -0.01394 34 O -0.00668 0.02582 0.59861 35 O 0.02195 -0.01661 -0.09977 36 O -0.02167 -0.01752 -0.10180 37 O 0.00166 0.00949 -0.04459 38 O -0.00844 -0.00460 -0.01988 39 O 0.01567 0.01086 -0.00268 40 O -0.01123 0.01733 0.00078 41 O -0.00153 0.04418 0.00547 42 O -0.01933 -0.01323 -0.00982 43 O 0.02390 -0.01642 0.01101 44 O -0.00016 -0.00969 1.64336 45 O -0.00002 0.00285 1.64194 46 O 0.00055 0.00277 1.64266 47 Ru 0.00014 0.01737 1.63306 48 Ru 0.00106 -0.00276 -2.52599 49 Ru -0.00068 -0.00088 0.24704 50 Ru -0.00159 0.00344 -0.35422 51 Ru 0.00289 -0.00224 0.02352 52 Ru -0.00159 -0.01482 -0.01674 53 Ru 0.05931 -0.00143 -0.01328 54 Ru -0.01098 0.00866 -0.02652 55 Ru 0.00028 0.00589 1.68220 56 Ru -0.00082 -0.00268 -2.50363 57 Ru 0.00110 -0.04615 0.39946 58 Ru 0.00498 0.04278 -0.25485 59 Ru -0.00426 0.00773 0.00682 60 Ru -0.00629 -0.00631 -0.00088 61 Ru 0.02518 -0.02191 0.04609 62 Ru -0.00007 -0.02405 1.63419 63 Ru -0.00023 -0.00011 -2.52564 64 Ru -0.00021 0.04853 0.45172 65 Ru 0.00176 -0.04065 -0.27960 66 Ru 0.00859 -0.01411 -0.03101 67 Ru -0.00221 0.01888 0.00569 68 O -0.00295 0.00139 0.02582 69 Ni -0.02467 -0.01271 0.01537 70 Ni -0.01671 -0.00400 0.00662 71 O 0.00053 -0.01330 0.01010 72 Ni -0.00504 0.01023 0.02456 73 H 0.01897 -0.01163 0.01040 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197324 0.001453 20.150816 ( 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 0.004666 0.112086 23.347289 ( 0.0000, 0.0000, 0.0000) 9 O 3.195218 0.005262 22.723510 ( 0.0000, 0.0000, 0.0000) 10 O 1.250221 1.570717 21.396741 ( 0.0000, 0.0000, 0.0000) 11 O 5.143150 1.571098 21.397502 ( 0.0000, 0.0000, 0.0000) 12 O 0.002248 0.092690 25.952398 ( 0.0000, 0.0000, 0.0000) 13 O 4.399575 1.486806 24.779073 ( 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 3.197448 3.116920 20.164899 ( 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 0.003581 3.073338 23.373259 ( 0.0000, 0.0000, 0.0000) 23 O 3.195246 3.105828 22.612238 ( 0.0000, 0.0000, 0.0000) 24 O 1.236149 4.669324 21.412509 ( 0.0000, 0.0000, 0.0000) 25 O 5.157908 4.668305 21.413993 ( 0.0000, 0.0000, 0.0000) 26 O -0.004653 3.053568 25.737023 ( 0.0000, 0.0000, 0.0000) 27 O 4.440170 4.669466 24.757593 ( 0.0000, 0.0000, 0.0000) 28 O 1.948695 4.680685 24.793593 ( 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 3.197574 6.227383 20.167849 ( 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 -0.000031 6.126869 23.398839 ( 0.0000, 0.0000, 0.0000) 38 O 3.196588 6.240077 22.596651 ( 0.0000, 0.0000, 0.0000) 39 O 1.237557 7.786429 21.444138 ( 0.0000, 0.0000, 0.0000) 40 O 5.155283 7.786878 21.446065 ( 0.0000, 0.0000, 0.0000) 41 O -0.069961 6.146999 26.058359 ( 0.0000, 0.0000, 0.0000) 42 O 4.415959 7.783144 24.767426 ( 0.0000, 0.0000, 0.0000) 43 O 1.979308 7.765816 24.780327 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001011 0.023573 21.437132 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195984 1.524205 21.460380 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204186 -0.052465 25.121519 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006051 1.449016 24.745115 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000658 3.117815 21.414790 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196786 4.668686 21.425373 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.004924 4.640318 24.669367 ( 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 -0.000945 6.227803 21.456935 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196369 7.825278 21.468900 ( 0.0000, 0.0000, 0.0000) 68 O 3.197268 -0.035252 26.797246 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.202895 6.213424 24.564318 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.199572 3.122225 24.570764 ( 0.0000, 0.0000, 1.1000) 71 O 2.004494 1.498179 24.782067 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.001836 7.787854 24.754727 ( 0.0000, 0.0000, 1.1000) 73 H 0.731166 6.130249 26.614239 ( 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 23:39:54 -3.85 +inf -519.433747 3 1 +5.1551 iter: 2 23:40:49 -3.18 -2.52 -520.620127 3 1 +6.3767 iter: 3 23:41:44 -3.39 -2.04 -519.272590 3 1 +5.6073 iter: 4 23:42:39 -4.20 -3.44 -519.273447 2 1 +5.6352 iter: 5 23:43:34 -4.66 -3.56 -519.273380 2 1 +5.6822 iter: 6 23:44:28 -4.94 -3.79 -519.273442 2 1 +5.6802 iter: 7 23:45:23 -5.54 -3.79 -519.273956 2 1 +5.7000 iter: 8 23:46:18 -5.96 -3.88 -519.273582 2 1 +5.6919 iter: 9 23:47:13 -6.21 -4.05 -519.273761 2 1 +5.6915 Converged after 9 iterations. Dipole moment: (-56.551156, -57.233797, -0.143755) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.679417) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011708) 1 O ( 0.000000, 0.000000, 0.028092) 2 O ( 0.000000, 0.000000, -0.019599) 3 O ( 0.000000, 0.000000, -0.019618) 4 O ( 0.000000, 0.000000, -0.020667) 5 O ( 0.000000, 0.000000, 0.006158) 6 O ( 0.000000, 0.000000, -0.000900) 7 O ( 0.000000, 0.000000, -0.001105) 8 O ( 0.000000, 0.000000, 0.044896) 9 O ( 0.000000, 0.000000, -0.011025) 10 O ( 0.000000, 0.000000, -0.001237) 11 O ( 0.000000, 0.000000, -0.001156) 12 O ( 0.000000, 0.000000, 0.268238) 13 O ( 0.000000, 0.000000, 0.042240) 14 O ( 0.000000, 0.000000, -0.005159) 15 O ( 0.000000, 0.000000, 0.027032) 16 O ( 0.000000, 0.000000, -0.021731) 17 O ( 0.000000, 0.000000, -0.021837) 18 O ( 0.000000, 0.000000, -0.006378) 19 O ( 0.000000, 0.000000, 0.010715) 20 O ( 0.000000, 0.000000, -0.000952) 21 O ( 0.000000, 0.000000, -0.001220) 22 O ( 0.000000, 0.000000, -0.033152) 23 O ( 0.000000, 0.000000, 0.074322) 24 O ( 0.000000, 0.000000, -0.001783) 25 O ( 0.000000, 0.000000, -0.001182) 26 O ( 0.000000, 0.000000, 0.018999) 27 O ( 0.000000, 0.000000, 0.046562) 28 O ( 0.000000, 0.000000, 0.036304) 29 O ( 0.000000, 0.000000, -0.019188) 30 O ( 0.000000, 0.000000, 0.025956) 31 O ( 0.000000, 0.000000, -0.025169) 32 O ( 0.000000, 0.000000, -0.025217) 33 O ( 0.000000, 0.000000, -0.005907) 34 O ( 0.000000, 0.000000, 0.001785) 35 O ( 0.000000, 0.000000, -0.000641) 36 O ( 0.000000, 0.000000, -0.000808) 37 O ( 0.000000, 0.000000, 0.023189) 38 O ( 0.000000, 0.000000, 0.056011) 39 O ( 0.000000, 0.000000, 0.001688) 40 O ( 0.000000, 0.000000, 0.002418) 41 O ( 0.000000, 0.000000, 0.059438) 42 O ( 0.000000, 0.000000, 0.033888) 43 O ( 0.000000, 0.000000, 0.036457) 44 O ( 0.000000, 0.000000, 0.160857) 45 O ( 0.000000, 0.000000, 0.161673) 46 O ( 0.000000, 0.000000, 0.161956) 47 Ru ( 0.000000, 0.000000, -0.335604) 48 Ru ( 0.000000, 0.000000, 0.649590) 49 Ru ( 0.000000, 0.000000, -0.093649) 50 Ru ( 0.000000, 0.000000, 0.086403) 51 Ru ( 0.000000, 0.000000, -0.160770) 52 Ru ( 0.000000, 0.000000, 0.038465) 53 Ru ( 0.000000, 0.000000, -0.010913) 54 Ru ( 0.000000, 0.000000, 0.702744) 55 Ru ( 0.000000, 0.000000, -0.235636) 56 Ru ( 0.000000, 0.000000, 0.652057) 57 Ru ( 0.000000, 0.000000, -0.099876) 58 Ru ( 0.000000, 0.000000, 0.001906) 59 Ru ( 0.000000, 0.000000, -0.095758) 60 Ru ( 0.000000, 0.000000, -0.031768) 61 Ru ( 0.000000, 0.000000, -0.485877) 62 Ru ( 0.000000, 0.000000, -0.371530) 63 Ru ( 0.000000, 0.000000, 0.654519) 64 Ru ( 0.000000, 0.000000, -0.095541) 65 Ru ( 0.000000, 0.000000, 0.064185) 66 Ru ( 0.000000, 0.000000, 0.117499) 67 Ru ( 0.000000, 0.000000, -0.150405) 68 O ( 0.000000, 0.000000, -0.013520) 69 Ni ( 0.000000, 0.000000, 0.975525) 70 Ni ( 0.000000, 0.000000, 1.167084) 71 O ( 0.000000, 0.000000, 0.042264) 72 Ni ( 0.000000, 0.000000, 1.170142) 73 H ( 0.000000, 0.000000, -0.000771) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +390.657789 Potential: -544.072776 External: +0.000000 XC: -389.586609 Entropy (-ST): -0.362007 Local: +23.908839 -------------------------- Free energy: -519.454765 Extrapolated: -519.273761 Dipole-layer corrected work functions: 5.632719, 6.068861 eV Spin contamination: 2.813814 electrons Fermi level: -5.85079 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06293 0.32861 -5.81854 0.11471 0 338 -6.03894 0.32577 -5.76800 0.05345 0 339 -5.96193 0.30076 -5.69943 0.01540 0 340 -5.92799 0.27468 -5.69886 0.01524 1 337 -6.05918 0.32825 -5.80486 0.09509 1 338 -5.97928 0.30963 -5.74101 0.03338 1 339 -5.95373 0.29561 -5.69344 0.01374 1 340 -5.91495 0.26100 -5.61857 0.00317 No gap Forces in eV/Ang: 0 O 0.00089 -0.00054 -0.32276 1 O 0.00017 0.00236 0.37854 2 O -0.48049 -0.00962 -0.68217 3 O 0.47957 -0.01085 -0.68141 4 O -0.00025 -0.02097 0.02514 5 O -0.00489 -0.01936 0.54654 6 O 0.00929 0.02651 -0.08613 7 O -0.00831 0.02756 -0.08807 8 O 0.00530 -0.02847 0.07736 9 O -0.00751 0.01852 -0.01736 10 O -0.02196 0.04942 -0.00768 11 O 0.01848 0.03289 -0.00561 12 O 0.01802 0.12636 -0.09869 13 O 0.00339 0.05284 -0.01187 14 O -0.00049 0.00749 -0.30933 15 O -0.00036 0.01851 0.37812 16 O -0.48698 0.00655 -0.67765 17 O 0.48676 0.00699 -0.67706 18 O 0.00027 0.04724 -0.03562 19 O -0.00240 0.03597 0.22772 20 O -0.05999 0.01034 -0.07852 21 O 0.05855 0.01001 -0.07891 22 O -0.00305 0.00146 0.04607 23 O -0.00022 -0.00102 -0.07699 24 O 0.02368 0.00254 -0.00590 25 O -0.03297 0.01323 -0.00704 26 O -0.00955 -0.08375 0.05475 27 O 0.09474 0.06360 -0.02462 28 O -0.04669 0.03090 -0.01948 29 O -0.00210 0.00052 -0.33285 30 O -0.00016 -0.01047 0.34132 31 O -0.46184 0.00648 -0.67971 32 O 0.46218 0.00560 -0.67978 33 O -0.00015 -0.00492 -0.01238 34 O -0.00644 0.02961 0.61171 35 O 0.01897 -0.01678 -0.09495 36 O -0.01882 -0.01775 -0.09704 37 O -0.02256 0.06294 -0.04512 38 O 0.00012 -0.01490 -0.06524 39 O 0.00838 -0.01019 -0.00516 40 O -0.00794 0.00316 0.00643 41 O -0.02238 0.08190 -0.02163 42 O -0.04036 -0.11897 -0.03145 43 O 0.06369 -0.03294 -0.00349 44 O -0.00016 -0.00886 1.63212 45 O -0.00011 0.00222 1.63004 46 O 0.00044 0.00269 1.63298 47 Ru 0.00018 0.01530 1.63159 48 Ru 0.00107 0.00086 -2.52352 49 Ru -0.00015 -0.01089 0.23868 50 Ru -0.00141 0.00563 -0.34045 51 Ru -0.00218 0.01106 -0.02899 52 Ru -0.00071 0.03542 0.03902 53 Ru -0.07423 0.01776 -0.03706 54 Ru 0.01958 -0.06908 0.01219 55 Ru 0.00028 0.00814 1.67889 56 Ru -0.00079 -0.00373 -2.50129 57 Ru 0.00155 -0.03382 0.40232 58 Ru 0.00491 0.04116 -0.25531 59 Ru 0.00451 -0.09368 -0.00367 60 Ru 0.00467 -0.01374 -0.00205 61 Ru -0.03569 0.03635 -0.01833 62 Ru -0.00005 -0.02423 1.63250 63 Ru -0.00022 -0.00258 -2.52240 64 Ru 0.00037 0.04778 0.45747 65 Ru 0.00157 -0.04021 -0.27001 66 Ru -0.00570 0.05282 -0.01017 67 Ru 0.00216 -0.02270 -0.00586 68 O -0.03126 0.01849 0.04219 69 Ni 0.00568 0.01638 -0.00730 70 Ni -0.00637 -0.03174 -0.01164 71 O 0.01777 -0.03598 0.01395 72 Ni -0.00023 0.00631 -0.00650 73 H 0.00569 -0.00561 -0.00297 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197255 0.000955 20.151419 ( 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 0.004362 0.112262 23.351305 ( 0.0000, 0.0000, 0.0000) 9 O 3.195129 0.006541 22.723233 ( 0.0000, 0.0000, 0.0000) 10 O 1.249768 1.572676 21.395993 ( 0.0000, 0.0000, 0.0000) 11 O 5.143148 1.572395 21.396920 ( 0.0000, 0.0000, 0.0000) 12 O 0.002005 0.096923 25.947879 ( 0.0000, 0.0000, 0.0000) 13 O 4.400175 1.487803 24.778788 ( 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 3.197514 3.118419 20.163492 ( 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 0.003500 3.071544 23.375706 ( 0.0000, 0.0000, 0.0000) 23 O 3.195150 3.105650 22.609999 ( 0.0000, 0.0000, 0.0000) 24 O 1.236350 4.669382 21.412603 ( 0.0000, 0.0000, 0.0000) 25 O 5.156969 4.668654 21.413580 ( 0.0000, 0.0000, 0.0000) 26 O -0.005218 3.050276 25.740390 ( 0.0000, 0.0000, 0.0000) 27 O 4.442809 4.670460 24.755900 ( 0.0000, 0.0000, 0.0000) 28 O 1.946393 4.681174 24.791889 ( 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 3.197475 6.227972 20.167412 ( 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 -0.000562 6.128293 23.398152 ( 0.0000, 0.0000, 0.0000) 38 O 3.195858 6.239758 22.594871 ( 0.0000, 0.0000, 0.0000) 39 O 1.238011 7.786524 21.444127 ( 0.0000, 0.0000, 0.0000) 40 O 5.154349 7.787685 21.446637 ( 0.0000, 0.0000, 0.0000) 41 O -0.070575 6.150154 26.057288 ( 0.0000, 0.0000, 0.0000) 42 O 4.415688 7.780160 24.765294 ( 0.0000, 0.0000, 0.0000) 43 O 1.978617 7.765115 24.779745 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000817 0.022879 21.439391 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195701 1.521027 21.458091 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210383 -0.052807 25.121748 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004060 1.450685 24.744474 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001290 3.119202 21.415531 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196102 4.669463 21.424886 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.003550 4.637463 24.673396 ( 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 -0.000386 6.226596 21.454621 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196170 7.828436 21.469862 ( 0.0000, 0.0000, 0.0000) 68 O 3.196631 -0.034543 26.799136 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.200877 6.212106 24.565740 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.197720 3.121054 24.572391 ( 0.0000, 0.0000, 1.1000) 71 O 2.003286 1.496551 24.782811 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.000900 7.788386 24.757676 ( 0.0000, 0.0000, 1.1000) 73 H 0.732065 6.128957 26.614439 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 23:49:38 -2.85 +inf -519.597289 3 1 +4.8162 iter: 2 23:50:32 -2.78 -2.37 -522.094598 3 1 +5.6426 iter: 3 23:51:27 -2.99 -1.86 -519.279474 3 1 +5.4184 iter: 4 23:52:22 -3.84 -3.03 -519.272815 2 1 +5.5229 iter: 5 23:53:17 -4.21 -3.19 -519.269153 2 1 +5.6812 iter: 6 23:54:12 -4.69 -3.61 -519.270161 2 1 +5.6946 iter: 7 23:55:07 -4.92 -3.60 -519.272592 2 1 +5.7618 iter: 8 23:56:01 -5.54 -3.53 -519.271095 2 1 +5.7313 iter: 9 23:56:56 -5.80 -3.79 -519.271292 2 1 +5.7282 iter: 10 23:57:51 -5.66 -3.84 -519.272108 2 1 +5.7253 iter: 11 23:58:46 -5.87 -3.87 -519.272424 2 1 +5.7234 iter: 12 23:59:40 -5.76 -3.85 -519.273130 2 1 +5.7138 iter: 13 00:00:35 -5.88 -3.78 -519.273347 2 1 +5.7027 iter: 14 00:01:30 -6.22 -3.76 -519.273248 2 1 +5.6850 iter: 15 00:02:25 -6.60 -3.76 -519.273121 2 1 +5.6861 iter: 16 00:03:20 -6.21 -3.79 -519.272727 2 1 +5.6671 iter: 17 00:04:14 -6.60 -3.71 -519.272904 2 1 +5.6791 iter: 18 00:05:09 -6.79 -3.84 -519.272803 2 1 +5.6715 iter: 19 00:06:04 -6.61 -3.85 -519.272737 2 1 +5.6721 iter: 20 00:06:59 -6.24 -3.87 -519.272763 2 1 +5.6631 iter: 21 00:07:54 -6.07 -4.05 -519.272662 2 1 +5.6456 Converged after 21 iterations. Dipole moment: (-56.364986, -57.452810, -0.145745) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.658290) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012517) 1 O ( 0.000000, 0.000000, 0.027628) 2 O ( 0.000000, 0.000000, -0.021975) 3 O ( 0.000000, 0.000000, -0.022000) 4 O ( 0.000000, 0.000000, -0.020835) 5 O ( 0.000000, 0.000000, 0.006630) 6 O ( 0.000000, 0.000000, -0.001063) 7 O ( 0.000000, 0.000000, -0.001260) 8 O ( 0.000000, 0.000000, 0.044098) 9 O ( 0.000000, 0.000000, -0.011245) 10 O ( 0.000000, 0.000000, -0.001180) 11 O ( 0.000000, 0.000000, -0.001146) 12 O ( 0.000000, 0.000000, 0.269085) 13 O ( 0.000000, 0.000000, 0.042837) 14 O ( 0.000000, 0.000000, -0.005215) 15 O ( 0.000000, 0.000000, 0.026509) 16 O ( 0.000000, 0.000000, -0.024035) 17 O ( 0.000000, 0.000000, -0.024156) 18 O ( 0.000000, 0.000000, -0.006232) 19 O ( 0.000000, 0.000000, 0.011435) 20 O ( 0.000000, 0.000000, -0.001046) 21 O ( 0.000000, 0.000000, -0.001332) 22 O ( 0.000000, 0.000000, -0.033442) 23 O ( 0.000000, 0.000000, 0.075202) 24 O ( 0.000000, 0.000000, -0.001816) 25 O ( 0.000000, 0.000000, -0.001143) 26 O ( 0.000000, 0.000000, 0.021407) 27 O ( 0.000000, 0.000000, 0.048943) 28 O ( 0.000000, 0.000000, 0.038202) 29 O ( 0.000000, 0.000000, -0.019886) 30 O ( 0.000000, 0.000000, 0.025566) 31 O ( 0.000000, 0.000000, -0.028007) 32 O ( 0.000000, 0.000000, -0.028063) 33 O ( 0.000000, 0.000000, -0.005641) 34 O ( 0.000000, 0.000000, 0.002465) 35 O ( 0.000000, 0.000000, -0.000886) 36 O ( 0.000000, 0.000000, -0.001047) 37 O ( 0.000000, 0.000000, 0.023853) 38 O ( 0.000000, 0.000000, 0.057536) 39 O ( 0.000000, 0.000000, 0.001670) 40 O ( 0.000000, 0.000000, 0.002358) 41 O ( 0.000000, 0.000000, 0.059416) 42 O ( 0.000000, 0.000000, 0.034627) 43 O ( 0.000000, 0.000000, 0.038580) 44 O ( 0.000000, 0.000000, 0.163028) 45 O ( 0.000000, 0.000000, 0.163279) 46 O ( 0.000000, 0.000000, 0.163561) 47 Ru ( 0.000000, 0.000000, -0.374345) 48 Ru ( 0.000000, 0.000000, 0.657040) 49 Ru ( 0.000000, 0.000000, -0.096973) 50 Ru ( 0.000000, 0.000000, 0.093020) 51 Ru ( 0.000000, 0.000000, -0.165796) 52 Ru ( 0.000000, 0.000000, 0.038813) 53 Ru ( 0.000000, 0.000000, -0.007910) 54 Ru ( 0.000000, 0.000000, 0.716423) 55 Ru ( 0.000000, 0.000000, -0.254714) 56 Ru ( 0.000000, 0.000000, 0.660131) 57 Ru ( 0.000000, 0.000000, -0.102798) 58 Ru ( 0.000000, 0.000000, 0.004349) 59 Ru ( 0.000000, 0.000000, -0.098400) 60 Ru ( 0.000000, 0.000000, -0.029746) 61 Ru ( 0.000000, 0.000000, -0.485739) 62 Ru ( 0.000000, 0.000000, -0.411379) 63 Ru ( 0.000000, 0.000000, 0.668241) 64 Ru ( 0.000000, 0.000000, -0.098437) 65 Ru ( 0.000000, 0.000000, 0.067261) 66 Ru ( 0.000000, 0.000000, 0.116194) 67 Ru ( 0.000000, 0.000000, -0.149253) 68 O ( 0.000000, 0.000000, -0.013648) 69 Ni ( 0.000000, 0.000000, 0.993826) 70 Ni ( 0.000000, 0.000000, 1.177987) 71 O ( 0.000000, 0.000000, 0.043949) 72 Ni ( 0.000000, 0.000000, 1.172400) 73 H ( 0.000000, 0.000000, -0.000778) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +390.392656 Potential: -543.766120 External: +0.000000 XC: -389.626572 Entropy (-ST): -0.359967 Local: +23.907357 -------------------------- Free energy: -519.452645 Extrapolated: -519.272662 Dipole-layer corrected work functions: 5.628310, 6.070489 eV Spin contamination: 2.951952 electrons Fermi level: -5.84940 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06017 0.32848 -5.81562 0.11241 0 338 -6.03782 0.32581 -5.76439 0.05148 0 339 -5.95776 0.29909 -5.69923 0.01576 0 340 -5.92539 0.27351 -5.69833 0.01549 1 337 -6.05562 0.32803 -5.80006 0.09051 1 338 -5.97828 0.30980 -5.74039 0.03385 1 339 -5.95393 0.29667 -5.69246 0.01384 1 340 -5.91232 0.25959 -5.61704 0.00317 No gap Forces in eV/Ang: 0 O 0.00083 0.00278 -0.31659 1 O 0.00019 0.00352 0.37351 2 O -0.47252 -0.00939 -0.67842 3 O 0.47164 -0.01064 -0.67765 4 O -0.00313 0.00282 -0.01030 5 O -0.00413 -0.01972 0.54767 6 O 0.00935 0.02551 -0.08188 7 O -0.00862 0.02628 -0.08369 8 O -0.00736 -0.04194 -0.03810 9 O 0.00027 0.00033 0.01464 10 O -0.00266 -0.00632 0.00177 11 O 0.00190 -0.01025 0.00311 12 O -0.00878 -0.00710 0.04727 13 O -0.00834 0.02568 -0.01169 14 O -0.00028 0.00479 -0.30813 15 O -0.00054 0.01904 0.36621 16 O -0.47801 0.00642 -0.67404 17 O 0.47764 0.00684 -0.67335 18 O -0.00161 0.01105 -0.02504 19 O -0.00511 0.04896 0.22690 20 O -0.05551 0.01226 -0.08421 21 O 0.05396 0.01207 -0.08421 22 O -0.00090 0.01951 0.04569 23 O -0.00634 0.00247 -0.03504 24 O -0.01678 -0.00270 -0.00548 25 O 0.01627 -0.00105 -0.00197 26 O -0.00208 0.00614 0.04660 27 O 0.01806 -0.00234 -0.00545 28 O -0.02513 -0.00505 -0.00360 29 O -0.00214 0.00064 -0.32719 30 O -0.00031 -0.01137 0.33496 31 O -0.45068 0.00626 -0.67613 32 O 0.45110 0.00535 -0.67615 33 O -0.00161 -0.00343 -0.01110 34 O -0.00447 0.02408 0.60721 35 O 0.02325 -0.01681 -0.09617 36 O -0.02327 -0.01758 -0.09843 37 O -0.00328 0.00745 -0.03830 38 O -0.00595 -0.00520 -0.02770 39 O 0.00274 0.01193 -0.00105 40 O 0.00556 0.01697 0.00770 41 O 0.07857 0.02614 0.07354 42 O -0.01240 -0.01913 0.01553 43 O 0.07158 -0.02755 0.01942 44 O -0.00018 -0.00951 1.64125 45 O -0.00015 0.00046 1.64086 46 O 0.00041 0.00507 1.64014 47 Ru 0.00011 0.01559 1.62484 48 Ru 0.00097 0.00114 -2.52174 49 Ru -0.00028 -0.01379 0.23292 50 Ru -0.00059 0.00146 -0.33635 51 Ru -0.00827 0.04168 -0.02683 52 Ru -0.00220 0.14732 0.06931 53 Ru -0.23979 -0.01284 0.03684 54 Ru 0.08730 -0.04453 -0.00067 55 Ru 0.00039 0.00764 1.67363 56 Ru -0.00051 -0.00207 -2.49792 57 Ru 0.00242 -0.03470 0.39726 58 Ru 0.00457 0.03989 -0.25960 59 Ru 0.00827 -0.10140 0.00856 60 Ru 0.01420 -0.02885 0.00132 61 Ru -0.07486 0.13650 -0.09733 62 Ru -0.00011 -0.02394 1.62680 63 Ru -0.00026 -0.00499 -2.52275 64 Ru 0.00098 0.05211 0.45881 65 Ru 0.00105 -0.03576 -0.27423 66 Ru -0.03173 0.09122 0.07504 67 Ru 0.00242 -0.11124 -0.01579 68 O -0.00162 -0.00230 -0.04056 69 Ni 0.01417 0.02447 -0.02744 70 Ni 0.00755 -0.00570 -0.03833 71 O 0.06620 0.01598 -0.00518 72 Ni 0.02775 -0.02385 -0.04221 73 H -0.07523 0.00845 -0.05150 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197256 0.001297 20.151117 ( 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 0.004528 0.112283 23.348978 ( 0.0000, 0.0000, 0.0000) 9 O 3.195149 0.005866 22.723444 ( 0.0000, 0.0000, 0.0000) 10 O 1.250095 1.571681 21.396390 ( 0.0000, 0.0000, 0.0000) 11 O 5.143016 1.571745 21.397220 ( 0.0000, 0.0000, 0.0000) 12 O 0.002033 0.094595 25.950535 ( 0.0000, 0.0000, 0.0000) 13 O 4.399818 1.487284 24.778997 ( 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 3.197447 3.117723 20.164140 ( 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 0.003482 3.072421 23.374685 ( 0.0000, 0.0000, 0.0000) 23 O 3.195139 3.105750 22.611156 ( 0.0000, 0.0000, 0.0000) 24 O 1.236256 4.669377 21.412500 ( 0.0000, 0.0000, 0.0000) 25 O 5.157394 4.668470 21.413737 ( 0.0000, 0.0000, 0.0000) 26 O -0.005034 3.052109 25.738771 ( 0.0000, 0.0000, 0.0000) 27 O 4.441260 4.669708 24.757203 ( 0.0000, 0.0000, 0.0000) 28 O 1.947455 4.680843 24.793111 ( 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 3.197499 6.227608 20.167647 ( 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 -0.000278 6.127350 23.398284 ( 0.0000, 0.0000, 0.0000) 38 O 3.196159 6.239937 22.595832 ( 0.0000, 0.0000, 0.0000) 39 O 1.237783 7.786570 21.444281 ( 0.0000, 0.0000, 0.0000) 40 O 5.154795 7.787399 21.446512 ( 0.0000, 0.0000, 0.0000) 41 O -0.070331 6.148525 26.058071 ( 0.0000, 0.0000, 0.0000) 42 O 4.415820 7.781933 24.766559 ( 0.0000, 0.0000, 0.0000) 43 O 1.979189 7.765144 24.780317 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000981 0.023451 21.438070 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195809 1.523276 21.459644 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206050 -0.052508 25.121711 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005465 1.449418 24.744841 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000939 3.117995 21.415158 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196485 4.668932 21.425391 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.004654 4.639585 24.670824 ( 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 -0.000822 6.227596 21.456125 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196249 7.826345 21.469456 ( 0.0000, 0.0000, 0.0000) 68 O 3.196864 -0.035059 26.798081 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.201823 6.212823 24.564960 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.198585 3.121674 24.571437 ( 0.0000, 0.0000, 1.1000) 71 O 2.004137 1.497695 24.782487 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.001467 7.788060 24.756050 ( 0.0000, 0.0000, 1.1000) 73 H 0.731475 6.129591 26.613990 ( 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 00:10:18 -2.83 +inf -522.404584 3 1 +5.8246 iter: 2 00:11:14 -1.78 -1.85 -557.238213 35 1 +6.4887 iter: 3 00:12:09 -2.06 -1.36 -519.553503 4 1 +5.2590 iter: 4 00:13:04 -2.80 -2.36 -519.325514 4 1 +5.3942 iter: 5 00:13:59 -3.05 -2.72 -519.283107 3 1 +5.6920 iter: 6 00:14:54 -3.99 -3.06 -519.286514 3 1 +5.5785 iter: 7 00:15:50 -4.05 -3.01 -519.274314 3 1 +5.7465 iter: 8 00:16:45 -4.51 -3.32 -519.272880 3 1 +5.7645 iter: 9 00:17:41 -4.58 -3.46 -519.275044 3 1 +5.8218 iter: 10 00:18:36 -4.75 -3.49 -519.274551 2 1 +5.8167 iter: 11 00:19:31 -5.32 -3.60 -519.275183 2 1 +5.8196 iter: 12 00:20:26 -5.57 -3.57 -519.274294 2 1 +5.8005 iter: 13 00:21:22 -5.76 -3.71 -519.274364 2 1 +5.7870 iter: 14 00:22:17 -5.73 -3.77 -519.274302 2 1 +5.7466 iter: 15 00:23:12 -6.34 -3.79 -519.274455 2 1 +5.7553 iter: 16 00:24:07 -6.19 -3.87 -519.274276 2 1 +5.7398 iter: 17 00:25:03 -6.09 -3.90 -519.274202 2 1 +5.7301 iter: 18 00:25:58 -6.15 -3.97 -519.274140 2 1 +5.7139 iter: 19 00:26:53 -6.01 -4.03 -519.275327 2 1 +5.7176 Converged after 19 iterations. Dipole moment: (-56.435529, -57.355884, -0.141783) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.707366) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011795) 1 O ( 0.000000, 0.000000, 0.027969) 2 O ( 0.000000, 0.000000, -0.020073) 3 O ( 0.000000, 0.000000, -0.020093) 4 O ( 0.000000, 0.000000, -0.020710) 5 O ( 0.000000, 0.000000, 0.006211) 6 O ( 0.000000, 0.000000, -0.000906) 7 O ( 0.000000, 0.000000, -0.001116) 8 O ( 0.000000, 0.000000, 0.044662) 9 O ( 0.000000, 0.000000, -0.010675) 10 O ( 0.000000, 0.000000, -0.001112) 11 O ( 0.000000, 0.000000, -0.001041) 12 O ( 0.000000, 0.000000, 0.267951) 13 O ( 0.000000, 0.000000, 0.042631) 14 O ( 0.000000, 0.000000, -0.005025) 15 O ( 0.000000, 0.000000, 0.026903) 16 O ( 0.000000, 0.000000, -0.022152) 17 O ( 0.000000, 0.000000, -0.022262) 18 O ( 0.000000, 0.000000, -0.006448) 19 O ( 0.000000, 0.000000, 0.010879) 20 O ( 0.000000, 0.000000, -0.000955) 21 O ( 0.000000, 0.000000, -0.001236) 22 O ( 0.000000, 0.000000, -0.033204) 23 O ( 0.000000, 0.000000, 0.074737) 24 O ( 0.000000, 0.000000, -0.001748) 25 O ( 0.000000, 0.000000, -0.001100) 26 O ( 0.000000, 0.000000, 0.019726) 27 O ( 0.000000, 0.000000, 0.048565) 28 O ( 0.000000, 0.000000, 0.038056) 29 O ( 0.000000, 0.000000, -0.019216) 30 O ( 0.000000, 0.000000, 0.025867) 31 O ( 0.000000, 0.000000, -0.025817) 32 O ( 0.000000, 0.000000, -0.025865) 33 O ( 0.000000, 0.000000, -0.005898) 34 O ( 0.000000, 0.000000, 0.001891) 35 O ( 0.000000, 0.000000, -0.000699) 36 O ( 0.000000, 0.000000, -0.000870) 37 O ( 0.000000, 0.000000, 0.023681) 38 O ( 0.000000, 0.000000, 0.056780) 39 O ( 0.000000, 0.000000, 0.001755) 40 O ( 0.000000, 0.000000, 0.002474) 41 O ( 0.000000, 0.000000, 0.059592) 42 O ( 0.000000, 0.000000, 0.034182) 43 O ( 0.000000, 0.000000, 0.037340) 44 O ( 0.000000, 0.000000, 0.161431) 45 O ( 0.000000, 0.000000, 0.161927) 46 O ( 0.000000, 0.000000, 0.161994) 47 Ru ( 0.000000, 0.000000, -0.343775) 48 Ru ( 0.000000, 0.000000, 0.651928) 49 Ru ( 0.000000, 0.000000, -0.095704) 50 Ru ( 0.000000, 0.000000, 0.086971) 51 Ru ( 0.000000, 0.000000, -0.159073) 52 Ru ( 0.000000, 0.000000, 0.039315) 53 Ru ( 0.000000, 0.000000, -0.010171) 54 Ru ( 0.000000, 0.000000, 0.704116) 55 Ru ( 0.000000, 0.000000, -0.237959) 56 Ru ( 0.000000, 0.000000, 0.652772) 57 Ru ( 0.000000, 0.000000, -0.099526) 58 Ru ( 0.000000, 0.000000, 0.001902) 59 Ru ( 0.000000, 0.000000, -0.093930) 60 Ru ( 0.000000, 0.000000, -0.032412) 61 Ru ( 0.000000, 0.000000, -0.476894) 62 Ru ( 0.000000, 0.000000, -0.378980) 63 Ru ( 0.000000, 0.000000, 0.658407) 64 Ru ( 0.000000, 0.000000, -0.095516) 65 Ru ( 0.000000, 0.000000, 0.063777) 66 Ru ( 0.000000, 0.000000, 0.115749) 67 Ru ( 0.000000, 0.000000, -0.145666) 68 O ( 0.000000, 0.000000, -0.013555) 69 Ni ( 0.000000, 0.000000, 0.985061) 70 Ni ( 0.000000, 0.000000, 1.172281) 71 O ( 0.000000, 0.000000, 0.042987) 72 Ni ( 0.000000, 0.000000, 1.170134) 73 H ( 0.000000, 0.000000, -0.000764) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +390.763795 Potential: -544.185402 External: +0.000000 XC: -389.587159 Entropy (-ST): -0.360216 Local: +23.913548 -------------------------- Free energy: -519.455435 Extrapolated: -519.275327 Dipole-layer corrected work functions: 5.636460, 6.066617 eV Spin contamination: 2.819327 electrons Fermi level: -5.85154 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06657 0.32887 -5.81709 0.11142 0 338 -6.04001 0.32582 -5.76777 0.05257 0 339 -5.96397 0.30151 -5.69865 0.01496 0 340 -5.92782 0.27379 -5.69439 0.01379 1 337 -6.06135 0.32839 -5.80477 0.09394 1 338 -5.98039 0.30979 -5.74041 0.03258 1 339 -5.95596 0.29659 -5.68914 0.01247 1 340 -5.91848 0.26410 -5.61971 0.00320 No gap Forces in eV/Ang: 0 O 0.00103 0.00128 -0.33552 1 O 0.00023 0.00191 0.37293 2 O -0.49028 -0.01044 -0.68085 3 O 0.48937 -0.01170 -0.68008 4 O -0.00039 -0.00751 -0.03113 5 O -0.00380 -0.02095 0.55445 6 O 0.00385 0.02614 -0.09003 7 O -0.00298 0.02702 -0.09192 8 O -0.00246 -0.04676 -0.03516 9 O 0.00131 -0.00097 0.02453 10 O -0.01046 -0.01671 -0.00164 11 O 0.01083 -0.02136 -0.00147 12 O -0.00437 -0.01810 0.03859 13 O -0.00782 0.01686 0.00528 14 O -0.00054 0.00565 -0.32338 15 O -0.00043 0.01870 0.37333 16 O -0.49616 0.00751 -0.67620 17 O 0.49586 0.00797 -0.67559 18 O -0.00117 -0.00773 0.01054 19 O -0.00372 0.04236 0.22012 20 O -0.06187 0.01161 -0.08669 21 O 0.06058 0.01134 -0.08691 22 O -0.00140 0.04709 -0.00661 23 O -0.00060 -0.01047 -0.01117 24 O 0.00048 -0.01331 -0.01246 25 O 0.00071 -0.00209 -0.00879 26 O 0.00258 -0.00358 0.00744 27 O 0.00779 -0.01268 -0.02667 28 O -0.00548 -0.01165 -0.01757 29 O -0.00193 0.00116 -0.34533 30 O -0.00009 -0.01008 0.33799 31 O -0.47139 0.00632 -0.67792 32 O 0.47178 0.00545 -0.67797 33 O -0.00115 0.01149 0.00658 34 O -0.00560 0.02678 0.58713 35 O 0.01785 -0.01704 -0.10330 36 O -0.01783 -0.01790 -0.10536 37 O -0.00191 -0.01677 -0.01632 38 O 0.00230 0.01263 -0.00501 39 O 0.00168 -0.00478 -0.00683 40 O 0.01084 -0.01267 -0.00262 41 O 0.05289 0.00196 0.05038 42 O -0.01472 -0.02637 0.00541 43 O 0.05558 0.02860 0.01512 44 O -0.00011 -0.00881 1.63633 45 O -0.00013 0.00137 1.63526 46 O 0.00046 0.00327 1.63694 47 Ru 0.00017 0.01493 1.63206 48 Ru 0.00097 0.00322 -2.53335 49 Ru -0.00038 -0.01040 0.23260 50 Ru -0.00131 0.00233 -0.35890 51 Ru -0.00319 0.01283 -0.01107 52 Ru -0.00078 0.04993 -0.00205 53 Ru -0.05798 -0.01608 0.00569 54 Ru 0.01350 -0.00304 -0.02948 55 Ru 0.00026 0.00783 1.67922 56 Ru -0.00073 -0.00415 -2.51021 57 Ru 0.00171 -0.03547 0.39054 58 Ru 0.00496 0.04145 -0.26746 59 Ru -0.00071 -0.04064 -0.00177 60 Ru 0.00058 -0.00691 -0.03365 61 Ru -0.03051 0.03271 -0.03317 62 Ru -0.00011 -0.02363 1.63438 63 Ru -0.00028 -0.00467 -2.53177 64 Ru 0.00015 0.04980 0.44896 65 Ru 0.00173 -0.03770 -0.28898 66 Ru -0.00607 0.03238 -0.00260 67 Ru -0.00052 -0.03106 -0.02733 68 O 0.00892 0.00208 -0.01788 69 Ni 0.00638 0.01238 -0.00416 70 Ni -0.00080 -0.00635 -0.01584 71 O 0.02112 -0.03806 0.01488 72 Ni 0.00104 -0.00634 -0.01973 73 H -0.02463 0.00684 -0.01429 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197296 0.001350 20.150546 ( 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 0.004620 0.111720 23.347496 ( 0.0000, 0.0000, 0.0000) 9 O 3.195217 0.005375 22.723753 ( 0.0000, 0.0000, 0.0000) 10 O 1.249916 1.570788 21.396789 ( 0.0000, 0.0000, 0.0000) 11 O 5.143398 1.571088 21.397540 ( 0.0000, 0.0000, 0.0000) 12 O 0.002117 0.093142 25.952353 ( 0.0000, 0.0000, 0.0000) 13 O 4.399493 1.487049 24.779379 ( 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 3.197409 3.116937 20.165018 ( 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 0.003487 3.073765 23.373224 ( 0.0000, 0.0000, 0.0000) 23 O 3.195186 3.105669 22.612181 ( 0.0000, 0.0000, 0.0000) 24 O 1.236681 4.669143 21.412164 ( 0.0000, 0.0000, 0.0000) 25 O 5.157296 4.668293 21.413649 ( 0.0000, 0.0000, 0.0000) 26 O -0.004720 3.053595 25.737383 ( 0.0000, 0.0000, 0.0000) 27 O 4.440318 4.669273 24.757377 ( 0.0000, 0.0000, 0.0000) 28 O 1.948373 4.680492 24.793503 ( 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 3.197523 6.227435 20.168056 ( 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 -0.000065 6.126295 23.398787 ( 0.0000, 0.0000, 0.0000) 38 O 3.196517 6.240130 22.596623 ( 0.0000, 0.0000, 0.0000) 39 O 1.237528 7.786255 21.444160 ( 0.0000, 0.0000, 0.0000) 40 O 5.155356 7.786622 21.446208 ( 0.0000, 0.0000, 0.0000) 41 O -0.069966 6.147069 26.058681 ( 0.0000, 0.0000, 0.0000) 42 O 4.416108 7.782486 24.767528 ( 0.0000, 0.0000, 0.0000) 43 O 1.979684 7.765891 24.780859 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001088 0.023835 21.437007 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195923 1.524860 21.460385 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203214 -0.052470 25.121581 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006343 1.448734 24.744539 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000706 3.116900 21.414919 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196714 4.668534 21.424972 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.005529 4.641129 24.668693 ( 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 -0.001000 6.228341 21.456584 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196337 7.824920 21.468628 ( 0.0000, 0.0000, 0.0000) 68 O 3.197274 -0.035337 26.797281 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.202740 6.213414 24.564389 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.199261 3.121991 24.570521 ( 0.0000, 0.0000, 1.1000) 71 O 2.004775 1.497664 24.782542 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.001857 7.787900 24.754506 ( 0.0000, 0.0000, 1.1000) 73 H 0.731112 6.130241 26.614025 ( 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 00:29:17 -2.21 +inf -540.830982 4 1 +4.9785 iter: 2 00:30:12 -1.02 -1.47 -693.626830 34 1 +0.7298 iter: 3 00:31:07 -1.54 -1.10 -530.374501 37 1 +1.6385 iter: 4 00:32:03 -1.63 -1.57 -519.584640 4 1 +1.8719 iter: 5 00:32:58 -2.26 -2.21 -519.707383 3 1 +1.7743 iter: 6 00:33:53 -3.09 -2.18 -519.466247 3 1 +2.0333 iter: 7 00:34:48 -2.87 -2.24 -520.092646 3 1 +2.9775 iter: 8 00:35:43 -3.10 -2.07 -518.991669 3 1 +3.0424 iter: 9 00:36:38 -3.82 -2.63 -519.040127 2 1 +3.8154 iter: 10 00:37:34 -3.75 -2.75 -518.877573 2 1 +2.3638 iter: 11 00:38:29 -3.78 -2.71 -518.903389 2 1 +1.9441 iter: 12 00:39:24 -3.95 -2.64 -518.860627 2 1 +2.1877 iter: 13 00:40:19 -4.08 -2.66 -518.872005 2 1 +2.6065 iter: 14 00:41:14 -3.36 -2.73 -518.903625 2 1 +1.8776 iter: 15 00:42:09 -3.77 -2.77 -518.982442 3 1 +2.2060 iter: 16 00:43:04 -3.85 -2.57 -518.961032 3 1 +1.9679 iter: 17 00:44:00 -3.94 -2.77 -518.976905 2 1 +1.9958 iter: 18 00:44:55 -4.26 -3.00 -518.950155 3 1 +2.1468 iter: 19 00:45:50 -4.45 -3.00 -518.982411 2 1 +2.5290 iter: 20 00:46:45 -4.38 -2.97 -519.018231 2 1 +2.0275 iter: 21 00:47:40 -4.02 -2.89 -518.990110 3 1 +3.0745 iter: 22 00:48:35 -3.24 -3.02 -519.060498 3 1 +4.8049 iter: 23 00:49:31 -3.81 -2.82 -519.079358 3 1 +4.7295 iter: 24 00:50:26 -3.97 -2.82 -519.052556 2 1 +4.7369 iter: 25 00:51:21 -3.92 -2.83 -519.024397 3 1 +4.5629 iter: 26 00:52:16 -4.51 -2.86 -519.016736 3 1 +4.6099 iter: 27 00:53:11 -4.39 -2.99 -519.015079 3 1 +4.4572 iter: 28 00:54:06 -4.59 -3.04 -519.005838 3 1 +4.6140 iter: 29 00:55:01 -4.65 -3.05 -519.003204 3 1 +4.6587 iter: 30 00:55:57 -4.67 -3.09 -519.003333 3 1 +4.6451 iter: 31 00:56:52 -4.77 -3.01 -519.002951 3 1 +4.6481 iter: 32 00:57:47 -4.96 -3.11 -518.995699 3 1 +4.6792 iter: 33 00:58:42 -4.72 -3.24 -518.993044 3 1 +4.6964 iter: 34 00:59:37 -4.81 -3.31 -518.993674 2 1 +4.6446 iter: 35 01:00:32 -4.58 -3.24 -519.005882 3 1 +4.8877 iter: 36 01:01:27 -4.47 -3.13 -518.997315 3 1 +4.7978 iter: 37 01:02:23 -4.04 -3.42 -518.990040 3 1 +5.2660 iter: 38 01:03:18 -3.92 -3.41 -519.017691 3 1 +5.0745 iter: 39 01:04:13 -4.08 -3.42 -519.026184 2 1 +5.6119 iter: 40 01:05:08 -3.68 -3.32 -519.062393 2 1 +5.0196 iter: 41 01:06:03 -3.34 -3.23 -519.091893 2 1 +6.2323 iter: 42 01:06:58 -3.72 -3.16 -519.189218 2 1 +6.0159 iter: 43 01:07:54 -3.38 -3.08 -519.290050 3 1 +5.7077 iter: 44 01:08:49 -3.94 -3.03 -519.322201 3 1 +5.8213 iter: 45 01:09:44 -4.06 -2.88 -519.311659 2 1 +5.6786 iter: 46 01:10:39 -4.22 -2.88 -519.309179 2 1 +5.6962 iter: 47 01:11:34 -4.17 -2.89 -519.292114 3 1 +5.7527 iter: 48 01:12:29 -3.97 -3.10 -519.296991 3 1 +5.7384 iter: 49 01:13:25 -3.97 -2.96 -519.281501 3 1 +5.8601 iter: 50 01:14:20 -4.49 -3.17 -519.279493 2 1 +5.8619 iter: 51 01:15:15 -4.60 -3.25 -519.279413 3 1 +5.9087 iter: 52 01:16:10 -4.70 -3.26 -519.278347 2 1 +5.9072 iter: 53 01:17:05 -5.02 -3.30 -519.279865 2 1 +5.9317 iter: 54 01:18:00 -5.20 -3.27 -519.277376 2 1 +5.8919 iter: 55 01:18:56 -5.35 -3.33 -519.276775 2 1 +5.8969 iter: 56 01:19:51 -5.38 -3.37 -519.276240 2 1 +5.8829 iter: 57 01:20:46 -5.50 -3.40 -519.276561 2 1 +5.8778 iter: 58 01:21:41 -5.92 -3.41 -519.275604 2 1 +5.8627 iter: 59 01:22:36 -5.81 -3.45 -519.275313 3 1 +5.8504 iter: 60 01:23:31 -5.49 -3.50 -519.274412 3 1 +5.8294 iter: 61 01:24:26 -5.56 -3.59 -519.274688 3 1 +5.8145 iter: 62 01:25:21 -5.78 -3.63 -519.273767 2 1 +5.8043 iter: 63 01:26:17 -5.86 -3.64 -519.273877 2 1 +5.7817 iter: 64 01:27:12 -5.98 -3.75 -519.273743 2 1 +5.7735 iter: 65 01:28:07 -5.95 -3.76 -519.274264 2 1 +5.7459 iter: 66 01:29:02 -6.30 -3.76 -519.273728 1 1 +5.7609 iter: 67 01:29:57 -6.30 -3.79 -519.274068 2 1 +5.7510 iter: 68 01:30:52 -6.15 -3.79 -519.274009 2 1 +5.7472 iter: 69 01:31:48 -6.16 -3.80 -519.274489 2 1 +5.7206 iter: 70 01:32:43 -5.53 -3.77 -519.275159 2 1 +5.6129 iter: 71 01:33:38 -6.10 -3.70 -519.274833 2 1 +5.6089 iter: 72 01:34:33 -6.11 -3.66 -519.275390 2 1 +5.6041 iter: 73 01:35:28 -6.43 -3.72 -519.274962 2 1 +5.5929 iter: 74 01:36:23 -6.25 -3.73 -519.274824 2 1 +5.5892 iter: 75 01:37:19 -6.10 -3.76 -519.274610 2 1 +5.5901 iter: 76 01:38:14 -5.88 -3.81 -519.277360 2 1 +5.6231 iter: 77 01:39:09 -5.69 -3.50 -519.274780 3 1 +5.6168 iter: 78 01:40:04 -6.08 -4.09 -519.274800 2 1 +5.6246 Converged after 78 iterations. Dipole moment: (-56.506436, -57.253187, -0.146196) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.611232) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012477) 1 O ( 0.000000, 0.000000, 0.027336) 2 O ( 0.000000, 0.000000, -0.021783) 3 O ( 0.000000, 0.000000, -0.021805) 4 O ( 0.000000, 0.000000, -0.020386) 5 O ( 0.000000, 0.000000, 0.006382) 6 O ( 0.000000, 0.000000, -0.000980) 7 O ( 0.000000, 0.000000, -0.001180) 8 O ( 0.000000, 0.000000, 0.044695) 9 O ( 0.000000, 0.000000, -0.010894) 10 O ( 0.000000, 0.000000, -0.001145) 11 O ( 0.000000, 0.000000, -0.001071) 12 O ( 0.000000, 0.000000, 0.269150) 13 O ( 0.000000, 0.000000, 0.042727) 14 O ( 0.000000, 0.000000, -0.005602) 15 O ( 0.000000, 0.000000, 0.026665) 16 O ( 0.000000, 0.000000, -0.023759) 17 O ( 0.000000, 0.000000, -0.023862) 18 O ( 0.000000, 0.000000, -0.006177) 19 O ( 0.000000, 0.000000, 0.011127) 20 O ( 0.000000, 0.000000, -0.001079) 21 O ( 0.000000, 0.000000, -0.001352) 22 O ( 0.000000, 0.000000, -0.033513) 23 O ( 0.000000, 0.000000, 0.074423) 24 O ( 0.000000, 0.000000, -0.001780) 25 O ( 0.000000, 0.000000, -0.001197) 26 O ( 0.000000, 0.000000, 0.020586) 27 O ( 0.000000, 0.000000, 0.044436) 28 O ( 0.000000, 0.000000, 0.035345) 29 O ( 0.000000, 0.000000, -0.019708) 30 O ( 0.000000, 0.000000, 0.025846) 31 O ( 0.000000, 0.000000, -0.027570) 32 O ( 0.000000, 0.000000, -0.027619) 33 O ( 0.000000, 0.000000, -0.005752) 34 O ( 0.000000, 0.000000, 0.002271) 35 O ( 0.000000, 0.000000, -0.000779) 36 O ( 0.000000, 0.000000, -0.000942) 37 O ( 0.000000, 0.000000, 0.022497) 38 O ( 0.000000, 0.000000, 0.056679) 39 O ( 0.000000, 0.000000, 0.001795) 40 O ( 0.000000, 0.000000, 0.002529) 41 O ( 0.000000, 0.000000, 0.059646) 42 O ( 0.000000, 0.000000, 0.034533) 43 O ( 0.000000, 0.000000, 0.036832) 44 O ( 0.000000, 0.000000, 0.161448) 45 O ( 0.000000, 0.000000, 0.162630) 46 O ( 0.000000, 0.000000, 0.163453) 47 Ru ( 0.000000, 0.000000, -0.365498) 48 Ru ( 0.000000, 0.000000, 0.647310) 49 Ru ( 0.000000, 0.000000, -0.095546) 50 Ru ( 0.000000, 0.000000, 0.088987) 51 Ru ( 0.000000, 0.000000, -0.161751) 52 Ru ( 0.000000, 0.000000, 0.039631) 53 Ru ( 0.000000, 0.000000, -0.009954) 54 Ru ( 0.000000, 0.000000, 0.713198) 55 Ru ( 0.000000, 0.000000, -0.255536) 56 Ru ( 0.000000, 0.000000, 0.665589) 57 Ru ( 0.000000, 0.000000, -0.101383) 58 Ru ( 0.000000, 0.000000, 0.003286) 59 Ru ( 0.000000, 0.000000, -0.096509) 60 Ru ( 0.000000, 0.000000, -0.029037) 61 Ru ( 0.000000, 0.000000, -0.489264) 62 Ru ( 0.000000, 0.000000, -0.402601) 63 Ru ( 0.000000, 0.000000, 0.661221) 64 Ru ( 0.000000, 0.000000, -0.097651) 65 Ru ( 0.000000, 0.000000, 0.066213) 66 Ru ( 0.000000, 0.000000, 0.113912) 67 Ru ( 0.000000, 0.000000, -0.145983) 68 O ( 0.000000, 0.000000, -0.013876) 69 Ni ( 0.000000, 0.000000, 0.975148) 70 Ni ( 0.000000, 0.000000, 1.165327) 71 O ( 0.000000, 0.000000, 0.042466) 72 Ni ( 0.000000, 0.000000, 1.172120) 73 H ( 0.000000, 0.000000, -0.000778) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +390.492496 Potential: -543.911106 External: +0.000000 XC: -389.584539 Entropy (-ST): -0.360474 Local: +23.908586 -------------------------- Free energy: -519.455037 Extrapolated: -519.274800 Dipole-layer corrected work functions: 5.634913, 6.078460 eV Spin contamination: 2.922075 electrons Fermi level: -5.85669 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06835 0.32857 -5.82604 0.11714 0 338 -6.04341 0.32556 -5.77346 0.05305 0 339 -5.96689 0.30020 -5.70525 0.01538 0 340 -5.93223 0.27307 -5.70326 0.01481 1 337 -6.06460 0.32820 -5.81209 0.09691 1 338 -5.98438 0.30928 -5.74767 0.03384 1 339 -5.95895 0.29515 -5.69710 0.01316 1 340 -5.92041 0.26050 -5.62489 0.00320 No gap Forces in eV/Ang: 0 O 0.00112 -0.00163 -0.32310 1 O 0.00021 0.00692 0.37131 2 O -0.47263 -0.00704 -0.68607 3 O 0.47168 -0.00832 -0.68528 4 O -0.00027 -0.00530 0.00563 5 O -0.00411 -0.01861 0.54709 6 O 0.00912 0.02607 -0.08611 7 O -0.00811 0.02710 -0.08796 8 O 0.00097 -0.05124 0.03439 9 O -0.00320 0.00536 -0.00786 10 O 0.00683 0.00437 -0.00133 11 O -0.00957 -0.00247 -0.00060 12 O 0.00547 0.04890 -0.04794 13 O -0.00422 0.01945 -0.00212 14 O -0.00050 0.00677 -0.31327 15 O -0.00031 0.00518 0.38093 16 O -0.47959 0.00539 -0.68327 17 O 0.47938 0.00581 -0.68272 18 O -0.00028 0.01186 -0.02191 19 O -0.00319 0.03780 0.22697 20 O -0.05616 0.01178 -0.07975 21 O 0.05488 0.01148 -0.08006 22 O -0.00300 0.02143 0.01197 23 O -0.00072 -0.00032 -0.03049 24 O -0.01478 -0.00628 -0.00415 25 O 0.01192 -0.00051 -0.00365 26 O -0.00264 -0.03557 0.01012 27 O 0.02561 0.02079 -0.01287 28 O -0.01571 0.01646 -0.00851 29 O -0.00198 0.00249 -0.33211 30 O -0.00011 -0.00158 0.34720 31 O -0.45104 0.00509 -0.68445 32 O 0.45137 0.00423 -0.68446 33 O -0.00068 0.00190 -0.01322 34 O -0.00631 0.02799 0.60228 35 O 0.02269 -0.01786 -0.09754 36 O -0.02260 -0.01882 -0.09964 37 O -0.00829 0.03178 -0.03607 38 O -0.00146 -0.00338 -0.02554 39 O 0.00955 0.00366 -0.00545 40 O -0.00545 0.00793 -0.00111 41 O -0.00807 0.05030 -0.01329 42 O -0.02916 -0.04772 -0.00355 43 O 0.02936 -0.01262 0.00759 44 O -0.00019 -0.00662 1.62812 45 O -0.00007 -0.00608 1.62274 46 O 0.00050 0.00885 1.61942 47 Ru 0.00008 0.01562 1.60940 48 Ru 0.00106 -0.00480 -2.53192 49 Ru -0.00042 -0.00836 0.24034 50 Ru -0.00161 0.00531 -0.34635 51 Ru 0.00037 -0.01112 -0.00457 52 Ru -0.00077 -0.00372 0.01300 53 Ru 0.00637 0.00478 -0.01047 54 Ru -0.00607 -0.01681 0.01204 55 Ru 0.00029 0.00915 1.65828 56 Ru -0.00087 -0.00468 -2.51361 57 Ru 0.00136 -0.03950 0.39826 58 Ru 0.00498 0.04313 -0.25387 59 Ru -0.00012 -0.01733 -0.00088 60 Ru 0.00063 -0.00430 -0.00028 61 Ru -0.00807 -0.00778 0.03091 62 Ru -0.00011 -0.02577 1.61250 63 Ru -0.00024 0.00400 -2.53306 64 Ru 0.00004 0.05068 0.45447 65 Ru 0.00189 -0.04147 -0.27310 66 Ru 0.00037 0.00530 -0.01650 67 Ru 0.00022 0.00745 0.00203 68 O -0.00868 0.00568 0.01558 69 Ni 0.00051 -0.00217 0.00881 70 Ni -0.00310 -0.01601 0.00599 71 O 0.00471 -0.02160 0.00648 72 Ni -0.00429 0.00044 0.01085 73 H 0.01768 -0.00732 0.01064 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197267 0.001281 20.150672 ( 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 0.004565 0.111548 23.348223 ( 0.0000, 0.0000, 0.0000) 9 O 3.195165 0.005639 22.723713 ( 0.0000, 0.0000, 0.0000) 10 O 1.249936 1.571142 21.396614 ( 0.0000, 0.0000, 0.0000) 11 O 5.143240 1.571318 21.397401 ( 0.0000, 0.0000, 0.0000) 12 O 0.002042 0.093845 25.951550 ( 0.0000, 0.0000, 0.0000) 13 O 4.399540 1.487228 24.779305 ( 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 3.197408 3.117275 20.164656 ( 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 0.003428 3.073351 23.373766 ( 0.0000, 0.0000, 0.0000) 23 O 3.195142 3.105632 22.611729 ( 0.0000, 0.0000, 0.0000) 24 O 1.236542 4.669162 21.412200 ( 0.0000, 0.0000, 0.0000) 25 O 5.157255 4.668350 21.413599 ( 0.0000, 0.0000, 0.0000) 26 O -0.004901 3.052931 25.738048 ( 0.0000, 0.0000, 0.0000) 27 O 4.440712 4.669377 24.757149 ( 0.0000, 0.0000, 0.0000) 28 O 1.947821 4.680601 24.793245 ( 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 3.197491 6.227572 20.167910 ( 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 -0.000204 6.126647 23.398509 ( 0.0000, 0.0000, 0.0000) 38 O 3.196333 6.240107 22.596302 ( 0.0000, 0.0000, 0.0000) 39 O 1.237622 7.786359 21.444216 ( 0.0000, 0.0000, 0.0000) 40 O 5.155139 7.786893 21.446394 ( 0.0000, 0.0000, 0.0000) 41 O -0.070121 6.147801 26.058420 ( 0.0000, 0.0000, 0.0000) 42 O 4.415981 7.781979 24.767158 ( 0.0000, 0.0000, 0.0000) 43 O 1.979519 7.765598 24.780806 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001076 0.023622 21.437449 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195837 1.524228 21.460064 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204257 -0.052556 25.121728 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005942 1.449026 24.744737 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000838 3.117305 21.415057 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196581 4.668710 21.425084 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.005403 4.640555 24.669530 ( 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 -0.000954 6.228059 21.456287 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196272 7.825547 21.468981 ( 0.0000, 0.0000, 0.0000) 68 O 3.197087 -0.035255 26.797583 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.202294 6.213110 24.564757 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.198854 3.121728 24.570958 ( 0.0000, 0.0000, 1.1000) 71 O 2.004553 1.497472 24.782660 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.001641 7.787937 24.755209 ( 0.0000, 0.0000, 1.1000) 73 H 0.731281 6.129904 26.613936 ( 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 01:42:29 -3.51 +inf -520.041150 3 1 +3.9900 iter: 2 01:43:24 -2.53 -2.18 -526.864311 3 1 +4.1702 iter: 3 01:44:19 -2.71 -1.64 -519.272375 3 1 +4.9709 iter: 4 01:45:14 -3.58 -2.89 -519.264896 2 1 +5.2105 iter: 5 01:46:10 -3.90 -3.06 -519.266762 2 1 +5.5198 iter: 6 01:47:05 -4.07 -3.32 -519.281497 3 1 +5.8113 iter: 7 01:48:00 -4.65 -3.15 -519.270431 2 1 +5.7105 iter: 8 01:48:55 -4.97 -3.60 -519.270992 2 1 +5.7446 iter: 9 01:49:50 -4.94 -3.77 -519.273073 2 1 +5.7921 iter: 10 01:50:45 -4.91 -3.81 -519.274052 2 1 +5.7955 iter: 11 01:51:41 -5.77 -3.82 -519.274077 2 1 +5.7934 iter: 12 01:52:36 -5.97 -3.92 -519.274315 2 1 +5.7893 iter: 13 01:53:31 -5.49 -3.91 -519.275374 2 1 +5.7569 iter: 14 01:54:26 -5.71 -3.82 -519.275415 2 1 +5.7363 iter: 15 01:55:21 -6.07 -3.82 -519.275933 2 1 +5.7316 iter: 16 01:56:17 -6.51 -3.74 -519.275692 2 1 +5.7249 iter: 17 01:57:12 -6.15 -3.80 -519.275666 2 1 +5.7160 iter: 18 01:58:07 -5.70 -3.82 -519.275199 2 1 +5.6822 iter: 19 01:59:02 -6.22 -3.68 -519.274978 2 1 +5.6912 iter: 20 01:59:57 -6.38 -4.01 -519.274916 2 1 +5.6804 Converged after 20 iterations. Dipole moment: (-56.451794, -57.277593, -0.148243) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.700117) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011513) 1 O ( 0.000000, 0.000000, 0.028591) 2 O ( 0.000000, 0.000000, -0.020617) 3 O ( 0.000000, 0.000000, -0.020639) 4 O ( 0.000000, 0.000000, -0.020894) 5 O ( 0.000000, 0.000000, 0.006212) 6 O ( 0.000000, 0.000000, -0.000969) 7 O ( 0.000000, 0.000000, -0.001168) 8 O ( 0.000000, 0.000000, 0.044410) 9 O ( 0.000000, 0.000000, -0.011389) 10 O ( 0.000000, 0.000000, -0.001091) 11 O ( 0.000000, 0.000000, -0.001014) 12 O ( 0.000000, 0.000000, 0.270471) 13 O ( 0.000000, 0.000000, 0.043598) 14 O ( 0.000000, 0.000000, -0.005225) 15 O ( 0.000000, 0.000000, 0.026344) 16 O ( 0.000000, 0.000000, -0.022962) 17 O ( 0.000000, 0.000000, -0.023068) 18 O ( 0.000000, 0.000000, -0.006359) 19 O ( 0.000000, 0.000000, 0.010881) 20 O ( 0.000000, 0.000000, -0.000959) 21 O ( 0.000000, 0.000000, -0.001239) 22 O ( 0.000000, 0.000000, -0.033145) 23 O ( 0.000000, 0.000000, 0.074871) 24 O ( 0.000000, 0.000000, -0.001680) 25 O ( 0.000000, 0.000000, -0.001069) 26 O ( 0.000000, 0.000000, 0.020948) 27 O ( 0.000000, 0.000000, 0.047594) 28 O ( 0.000000, 0.000000, 0.037892) 29 O ( 0.000000, 0.000000, -0.019573) 30 O ( 0.000000, 0.000000, 0.025012) 31 O ( 0.000000, 0.000000, -0.026605) 32 O ( 0.000000, 0.000000, -0.026654) 33 O ( 0.000000, 0.000000, -0.005802) 34 O ( 0.000000, 0.000000, 0.001994) 35 O ( 0.000000, 0.000000, -0.000768) 36 O ( 0.000000, 0.000000, -0.000933) 37 O ( 0.000000, 0.000000, 0.022996) 38 O ( 0.000000, 0.000000, 0.056805) 39 O ( 0.000000, 0.000000, 0.001909) 40 O ( 0.000000, 0.000000, 0.002642) 41 O ( 0.000000, 0.000000, 0.059482) 42 O ( 0.000000, 0.000000, 0.035200) 43 O ( 0.000000, 0.000000, 0.037808) 44 O ( 0.000000, 0.000000, 0.163610) 45 O ( 0.000000, 0.000000, 0.162294) 46 O ( 0.000000, 0.000000, 0.161808) 47 Ru ( 0.000000, 0.000000, -0.356072) 48 Ru ( 0.000000, 0.000000, 0.674578) 49 Ru ( 0.000000, 0.000000, -0.096307) 50 Ru ( 0.000000, 0.000000, 0.088332) 51 Ru ( 0.000000, 0.000000, -0.161942) 52 Ru ( 0.000000, 0.000000, 0.038492) 53 Ru ( 0.000000, 0.000000, -0.009879) 54 Ru ( 0.000000, 0.000000, 0.722271) 55 Ru ( 0.000000, 0.000000, -0.242719) 56 Ru ( 0.000000, 0.000000, 0.628345) 57 Ru ( 0.000000, 0.000000, -0.100215) 58 Ru ( 0.000000, 0.000000, 0.002657) 59 Ru ( 0.000000, 0.000000, -0.094332) 60 Ru ( 0.000000, 0.000000, -0.032161) 61 Ru ( 0.000000, 0.000000, -0.491721) 62 Ru ( 0.000000, 0.000000, -0.393342) 63 Ru ( 0.000000, 0.000000, 0.672060) 64 Ru ( 0.000000, 0.000000, -0.095911) 65 Ru ( 0.000000, 0.000000, 0.065203) 66 Ru ( 0.000000, 0.000000, 0.117731) 67 Ru ( 0.000000, 0.000000, -0.149599) 68 O ( 0.000000, 0.000000, -0.013958) 69 Ni ( 0.000000, 0.000000, 0.991936) 70 Ni ( 0.000000, 0.000000, 1.174803) 71 O ( 0.000000, 0.000000, 0.043605) 72 Ni ( 0.000000, 0.000000, 1.172587) 73 H ( 0.000000, 0.000000, -0.000779) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +390.418493 Potential: -543.802629 External: +0.000000 XC: -389.620971 Entropy (-ST): -0.360629 Local: +23.910507 -------------------------- Free energy: -519.455230 Extrapolated: -519.274916 Dipole-layer corrected work functions: 5.627676, 6.077432 eV Spin contamination: 2.884695 electrons Fermi level: -5.85255 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06526 0.32866 -5.81915 0.11297 0 338 -6.04182 0.32593 -5.76878 0.05256 0 339 -5.96365 0.30073 -5.70136 0.01545 0 340 -5.92993 0.27485 -5.70096 0.01534 1 337 -6.06040 0.32820 -5.80497 0.09285 1 338 -5.98122 0.30971 -5.74318 0.03362 1 339 -5.95559 0.29567 -5.69473 0.01361 1 340 -5.91650 0.26076 -5.61879 0.00308 No gap Forces in eV/Ang: 0 O 0.00099 0.00099 -0.31622 1 O 0.00018 -0.00185 0.39050 2 O -0.48149 -0.01056 -0.67764 3 O 0.48059 -0.01179 -0.67689 4 O -0.00106 0.00091 0.01487 5 O -0.00476 -0.02031 0.54229 6 O 0.00995 0.02550 -0.08115 7 O -0.00904 0.02653 -0.08312 8 O -0.00104 -0.02709 0.00966 9 O -0.00494 0.00691 -0.02353 10 O 0.00981 0.00904 -0.00125 11 O -0.01384 0.00132 -0.00069 12 O 0.00292 0.05444 -0.03144 13 O 0.00607 0.01204 -0.00946 14 O -0.00048 0.00773 -0.30544 15 O -0.00030 0.03118 0.37150 16 O -0.47442 0.00717 -0.66794 17 O 0.47419 0.00764 -0.66737 18 O -0.00062 0.02130 -0.03697 19 O -0.00351 0.03907 0.22622 20 O -0.05903 0.01151 -0.08216 21 O 0.05761 0.01127 -0.08251 22 O -0.00228 0.01025 0.03289 23 O -0.00320 0.01040 -0.04167 24 O -0.02656 -0.00326 -0.00061 25 O 0.02195 -0.00042 -0.00069 26 O -0.00531 -0.04246 0.01524 27 O 0.04487 0.01365 0.00165 28 O -0.04386 0.01001 0.00037 29 O -0.00193 -0.00115 -0.32393 30 O -0.00016 -0.01907 0.33192 31 O -0.45692 0.00679 -0.67295 32 O 0.45726 0.00593 -0.67300 33 O -0.00129 -0.00521 -0.01859 34 O -0.00625 0.02934 0.60500 35 O 0.02200 -0.01697 -0.09514 36 O -0.02197 -0.01785 -0.09742 37 O -0.00948 0.03511 -0.05584 38 O -0.00527 -0.01476 -0.03698 39 O 0.00824 0.01331 -0.00115 40 O -0.00701 0.02331 0.00572 41 O -0.00733 0.05368 0.00105 42 O -0.01457 -0.01634 -0.01061 43 O 0.01482 -0.00748 0.00056 44 O -0.00013 -0.01154 1.60541 45 O -0.00008 0.00534 1.62896 46 O 0.00047 0.00227 1.63780 47 Ru 0.00017 0.01697 1.64202 48 Ru 0.00099 -0.00757 -2.52249 49 Ru -0.00038 -0.00913 0.24432 50 Ru -0.00123 0.00818 -0.33917 51 Ru -0.00136 0.00472 -0.01372 52 Ru -0.00016 0.01926 0.03113 53 Ru -0.03661 -0.00704 0.00019 54 Ru 0.01168 -0.02110 0.02639 55 Ru 0.00029 0.01029 1.68703 56 Ru -0.00076 -0.00607 -2.48308 57 Ru 0.00148 -0.03523 0.40101 58 Ru 0.00499 0.03922 -0.25467 59 Ru 0.00305 -0.03803 0.00183 60 Ru 0.00300 -0.00742 0.00718 61 Ru -0.01737 0.01449 0.00227 62 Ru -0.00011 -0.02842 1.63909 63 Ru -0.00024 0.00807 -2.51790 64 Ru 0.00015 0.04786 0.45668 65 Ru 0.00182 -0.04148 -0.27084 66 Ru -0.00332 0.01789 0.00582 67 Ru 0.00119 -0.01219 0.00410 68 O -0.01585 0.00734 0.00953 69 Ni 0.00278 0.00931 0.00230 70 Ni -0.00105 -0.01464 -0.00337 71 O 0.00322 -0.01011 0.00089 72 Ni 0.00234 0.00238 -0.00300 73 H 0.00497 -0.00332 -0.00229 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197075 0.000972 20.151425 ( 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 0.004384 0.111465 23.350559 ( 0.0000, 0.0000, 0.0000) 9 O 3.194727 0.006801 22.723462 ( 0.0000, 0.0000, 0.0000) 10 O 1.250280 1.572860 21.395716 ( 0.0000, 0.0000, 0.0000) 11 O 5.142035 1.572416 21.396648 ( 0.0000, 0.0000, 0.0000) 12 O 0.001732 0.096931 25.948689 ( 0.0000, 0.0000, 0.0000) 13 O 4.399883 1.487995 24.778882 ( 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 3.197344 3.119078 20.162641 ( 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 0.003041 3.071124 23.377088 ( 0.0000, 0.0000, 0.0000) 23 O 3.194820 3.105707 22.609299 ( 0.0000, 0.0000, 0.0000) 24 O 1.235108 4.669286 21.412484 ( 0.0000, 0.0000, 0.0000) 25 O 5.157675 4.668609 21.413537 ( 0.0000, 0.0000, 0.0000) 26 O -0.006098 3.049906 25.741212 ( 0.0000, 0.0000, 0.0000) 27 O 4.442160 4.669254 24.756730 ( 0.0000, 0.0000, 0.0000) 28 O 1.944632 4.681235 24.792527 ( 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 3.197276 6.228372 20.167254 ( 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 -0.001054 6.128220 23.396125 ( 0.0000, 0.0000, 0.0000) 38 O 3.195348 6.239917 22.594654 ( 0.0000, 0.0000, 0.0000) 39 O 1.237968 7.787116 21.444951 ( 0.0000, 0.0000, 0.0000) 40 O 5.154018 7.788592 21.447825 ( 0.0000, 0.0000, 0.0000) 41 O -0.071251 6.151301 26.057428 ( 0.0000, 0.0000, 0.0000) 42 O 4.415182 7.780412 24.765086 ( 0.0000, 0.0000, 0.0000) 43 O 1.978475 7.764234 24.780431 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001145 0.023051 21.439038 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195383 1.521688 21.459155 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.207792 -0.053398 25.122572 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004269 1.450307 24.746692 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001375 3.118856 21.415610 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195946 4.669510 21.426298 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.005392 4.638266 24.672380 ( 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 -0.000878 6.226854 21.455732 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195892 7.828097 21.471081 ( 0.0000, 0.0000, 0.0000) 68 O 3.195732 -0.034937 26.798740 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.200105 6.212160 24.566477 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.196899 3.120538 24.572941 ( 0.0000, 0.0000, 1.1000) 71 O 2.003204 1.497045 24.783203 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.000563 7.788102 24.758240 ( 0.0000, 0.0000, 1.1000) 73 H 0.732029 6.128302 26.612888 ( 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 02:02:23 -2.81 +inf -521.054956 3 1 +6.2814 iter: 2 02:03:17 -2.06 -1.98 -539.445439 4 1 +4.6674 iter: 3 02:04:12 -2.27 -1.48 -519.327973 4 1 +5.6627 iter: 4 02:05:07 -3.11 -2.68 -519.291017 3 1 +5.6366 iter: 5 02:06:02 -3.40 -2.94 -519.277691 3 1 +5.7197 iter: 6 02:06:57 -4.06 -3.26 -519.279059 3 1 +5.7036 iter: 7 02:07:51 -4.06 -3.19 -519.280932 2 1 +5.8184 iter: 8 02:08:46 -5.02 -3.17 -519.272592 2 1 +5.7747 iter: 9 02:09:41 -5.16 -3.54 -519.272865 2 1 +5.7851 iter: 10 02:10:36 -5.13 -3.59 -519.273452 2 1 +5.7897 iter: 11 02:11:31 -5.30 -3.64 -519.273452 2 1 +5.7774 iter: 12 02:12:25 -6.03 -3.68 -519.273574 2 1 +5.7775 iter: 13 02:13:20 -6.07 -3.69 -519.273351 2 1 +5.7645 iter: 14 02:14:15 -6.10 -3.71 -519.273274 2 1 +5.7618 iter: 15 02:15:10 -6.16 -3.76 -519.273063 2 1 +5.7522 iter: 16 02:16:05 -6.17 -3.80 -519.273638 2 1 +5.7633 iter: 17 02:16:59 -6.19 -3.80 -519.272977 2 1 +5.7463 iter: 18 02:17:54 -6.30 -3.95 -519.272979 2 1 +5.7393 iter: 19 02:18:49 -6.27 -4.00 -519.273000 2 1 +5.7233 Converged after 19 iterations. Dipole moment: (-56.096079, -57.395346, -0.144684) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.731326) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012038) 1 O ( 0.000000, 0.000000, 0.027749) 2 O ( 0.000000, 0.000000, -0.020348) 3 O ( 0.000000, 0.000000, -0.020368) 4 O ( 0.000000, 0.000000, -0.020682) 5 O ( 0.000000, 0.000000, 0.006390) 6 O ( 0.000000, 0.000000, -0.000920) 7 O ( 0.000000, 0.000000, -0.001131) 8 O ( 0.000000, 0.000000, 0.043983) 9 O ( 0.000000, 0.000000, -0.010473) 10 O ( 0.000000, 0.000000, -0.001082) 11 O ( 0.000000, 0.000000, -0.001049) 12 O ( 0.000000, 0.000000, 0.266086) 13 O ( 0.000000, 0.000000, 0.042961) 14 O ( 0.000000, 0.000000, -0.004905) 15 O ( 0.000000, 0.000000, 0.026882) 16 O ( 0.000000, 0.000000, -0.022312) 17 O ( 0.000000, 0.000000, -0.022424) 18 O ( 0.000000, 0.000000, -0.006391) 19 O ( 0.000000, 0.000000, 0.011064) 20 O ( 0.000000, 0.000000, -0.000952) 21 O ( 0.000000, 0.000000, -0.001236) 22 O ( 0.000000, 0.000000, -0.033044) 23 O ( 0.000000, 0.000000, 0.075187) 24 O ( 0.000000, 0.000000, -0.001743) 25 O ( 0.000000, 0.000000, -0.001055) 26 O ( 0.000000, 0.000000, 0.020986) 27 O ( 0.000000, 0.000000, 0.050800) 28 O ( 0.000000, 0.000000, 0.039835) 29 O ( 0.000000, 0.000000, -0.019255) 30 O ( 0.000000, 0.000000, 0.025859) 31 O ( 0.000000, 0.000000, -0.026058) 32 O ( 0.000000, 0.000000, -0.026102) 33 O ( 0.000000, 0.000000, -0.005732) 34 O ( 0.000000, 0.000000, 0.002046) 35 O ( 0.000000, 0.000000, -0.000718) 36 O ( 0.000000, 0.000000, -0.000886) 37 O ( 0.000000, 0.000000, 0.024207) 38 O ( 0.000000, 0.000000, 0.057089) 39 O ( 0.000000, 0.000000, 0.001611) 40 O ( 0.000000, 0.000000, 0.002296) 41 O ( 0.000000, 0.000000, 0.059312) 42 O ( 0.000000, 0.000000, 0.034152) 43 O ( 0.000000, 0.000000, 0.037846) 44 O ( 0.000000, 0.000000, 0.161197) 45 O ( 0.000000, 0.000000, 0.162663) 46 O ( 0.000000, 0.000000, 0.162913) 47 Ru ( 0.000000, 0.000000, -0.347982) 48 Ru ( 0.000000, 0.000000, 0.654055) 49 Ru ( 0.000000, 0.000000, -0.096303) 50 Ru ( 0.000000, 0.000000, 0.089050) 51 Ru ( 0.000000, 0.000000, -0.161095) 52 Ru ( 0.000000, 0.000000, 0.041099) 53 Ru ( 0.000000, 0.000000, -0.007620) 54 Ru ( 0.000000, 0.000000, 0.701104) 55 Ru ( 0.000000, 0.000000, -0.240279) 56 Ru ( 0.000000, 0.000000, 0.653509) 57 Ru ( 0.000000, 0.000000, -0.100304) 58 Ru ( 0.000000, 0.000000, 0.002085) 59 Ru ( 0.000000, 0.000000, -0.094263) 60 Ru ( 0.000000, 0.000000, -0.031630) 61 Ru ( 0.000000, 0.000000, -0.462608) 62 Ru ( 0.000000, 0.000000, -0.382393) 63 Ru ( 0.000000, 0.000000, 0.658537) 64 Ru ( 0.000000, 0.000000, -0.095557) 65 Ru ( 0.000000, 0.000000, 0.064604) 66 Ru ( 0.000000, 0.000000, 0.113511) 67 Ru ( 0.000000, 0.000000, -0.144540) 68 O ( 0.000000, 0.000000, -0.013144) 69 Ni ( 0.000000, 0.000000, 0.987038) 70 Ni ( 0.000000, 0.000000, 1.176094) 71 O ( 0.000000, 0.000000, 0.043644) 72 Ni ( 0.000000, 0.000000, 1.172010) 73 H ( 0.000000, 0.000000, -0.000743) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +390.677796 Potential: -544.088527 External: +0.000000 XC: -389.591075 Entropy (-ST): -0.360930 Local: +23.909271 -------------------------- Free energy: -519.453465 Extrapolated: -519.273000 Dipole-layer corrected work functions: 5.628228, 6.067185 eV Spin contamination: 2.814480 electrons Fermi level: -5.84771 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06080 0.32870 -5.81364 0.11199 0 338 -6.03771 0.32604 -5.76249 0.05130 0 339 -5.95655 0.29938 -5.69758 0.01577 0 340 -5.92557 0.27532 -5.69639 0.01542 1 337 -6.05365 0.32800 -5.79615 0.08762 1 338 -5.97737 0.31014 -5.73721 0.03295 1 339 -5.95284 0.29705 -5.69134 0.01400 1 340 -5.91195 0.26110 -5.61479 0.00313 No gap Forces in eV/Ang: 0 O 0.00082 0.00497 -0.32281 1 O 0.00024 0.00558 0.37369 2 O -0.48158 -0.01054 -0.67713 3 O 0.48073 -0.01177 -0.67636 4 O -0.00293 0.00012 -0.00204 5 O -0.00480 -0.02112 0.55004 6 O 0.00806 0.02543 -0.08307 7 O -0.00736 0.02630 -0.08538 8 O -0.00607 -0.02871 -0.02181 9 O -0.00706 0.00272 0.01690 10 O -0.00786 -0.00798 0.00485 11 O 0.00523 -0.01271 0.00489 12 O -0.00592 -0.02207 0.06379 13 O -0.02103 0.02126 -0.00535 14 O -0.00047 0.00490 -0.31106 15 O -0.00042 0.00650 0.36657 16 O -0.48235 0.00709 -0.67167 17 O 0.48201 0.00753 -0.67104 18 O -0.00198 0.01212 -0.01130 19 O -0.00553 0.04509 0.22579 20 O -0.05713 0.01285 -0.08526 21 O 0.05561 0.01255 -0.08581 22 O -0.00510 0.02231 0.03072 23 O -0.00804 0.00891 -0.01515 24 O -0.01212 -0.00407 -0.00400 25 O 0.00897 -0.00022 0.00119 26 O -0.00408 0.00741 0.03947 27 O 0.00484 0.00049 0.00050 28 O -0.02496 0.00005 -0.00153 29 O -0.00207 -0.00160 -0.33161 30 O -0.00017 -0.00084 0.33339 31 O -0.45984 0.00682 -0.67431 32 O 0.46029 0.00594 -0.67431 33 O -0.00142 -0.00182 -0.00233 34 O -0.00657 0.02965 0.59714 35 O 0.02134 -0.01662 -0.09673 36 O -0.02145 -0.01737 -0.09967 37 O -0.00983 -0.00028 -0.03509 38 O -0.00404 -0.01071 -0.00886 39 O 0.00166 0.01134 -0.00105 40 O 0.00073 0.01452 0.00840 41 O 0.07079 0.02508 0.05090 42 O -0.03012 -0.01987 0.01827 43 O 0.05498 -0.02245 0.01881 44 O -0.00016 -0.00669 1.64908 45 O -0.00009 -0.00972 1.64228 46 O 0.00045 0.01206 1.64302 47 Ru 0.00015 0.01490 1.62917 48 Ru 0.00086 0.00392 -2.51930 49 Ru -0.00045 -0.01336 0.24510 50 Ru -0.00063 0.00394 -0.33687 51 Ru -0.00499 0.04985 -0.02184 52 Ru 0.00075 0.12925 0.02831 53 Ru -0.16229 0.00044 -0.01537 54 Ru 0.06124 -0.02716 -0.06695 55 Ru 0.00034 0.01640 1.67966 56 Ru -0.00064 -0.00395 -2.50023 57 Ru 0.00205 -0.03425 0.39703 58 Ru 0.00469 0.04091 -0.26039 59 Ru 0.00274 -0.10504 0.01060 60 Ru 0.01063 -0.02480 -0.05611 61 Ru -0.05419 0.10366 -0.07143 62 Ru -0.00013 -0.03191 1.63151 63 Ru -0.00037 -0.00578 -2.51901 64 Ru 0.00055 0.05379 0.46391 65 Ru 0.00175 -0.03853 -0.27003 66 Ru -0.02237 0.09845 0.02661 67 Ru 0.00323 -0.09074 -0.05599 68 O -0.00716 -0.00036 0.00360 69 Ni 0.01856 0.01588 -0.01806 70 Ni 0.01166 -0.00431 -0.03193 71 O 0.04955 0.01466 -0.00195 72 Ni 0.02068 -0.01708 -0.04547 73 H -0.06231 0.00979 -0.04305 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197164 0.001159 20.150995 ( 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 0.004468 0.111274 23.349299 ( 0.0000, 0.0000, 0.0000) 9 O 3.194914 0.006134 22.723656 ( 0.0000, 0.0000, 0.0000) 10 O 1.250061 1.571856 21.396313 ( 0.0000, 0.0000, 0.0000) 11 O 5.142686 1.571779 21.397148 ( 0.0000, 0.0000, 0.0000) 12 O 0.001873 0.095029 25.950577 ( 0.0000, 0.0000, 0.0000) 13 O 4.399561 1.487606 24.779186 ( 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 3.197355 3.118067 20.163835 ( 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 0.003189 3.072443 23.375170 ( 0.0000, 0.0000, 0.0000) 23 O 3.194945 3.105687 22.610727 ( 0.0000, 0.0000, 0.0000) 24 O 1.235917 4.669182 21.412250 ( 0.0000, 0.0000, 0.0000) 25 O 5.157399 4.668445 21.413546 ( 0.0000, 0.0000, 0.0000) 26 O -0.005475 3.051801 25.739361 ( 0.0000, 0.0000, 0.0000) 27 O 4.441199 4.669218 24.757149 ( 0.0000, 0.0000, 0.0000) 28 O 1.946284 4.680867 24.793101 ( 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 3.197379 6.227908 20.167660 ( 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 -0.000617 6.127239 23.397352 ( 0.0000, 0.0000, 0.0000) 38 O 3.195881 6.240000 22.595655 ( 0.0000, 0.0000, 0.0000) 39 O 1.237732 7.786709 21.444580 ( 0.0000, 0.0000, 0.0000) 40 O 5.154656 7.787629 21.447097 ( 0.0000, 0.0000, 0.0000) 41 O -0.070649 6.149369 26.057956 ( 0.0000, 0.0000, 0.0000) 42 O 4.415583 7.781263 24.766485 ( 0.0000, 0.0000, 0.0000) 43 O 1.979082 7.764862 24.780888 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001144 0.023502 21.437882 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195628 1.523617 21.459914 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205039 -0.052810 25.122052 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005449 1.449288 24.745390 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001056 3.117557 21.415365 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196342 4.668958 21.425466 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.005744 4.639995 24.670431 ( 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 -0.001013 6.227873 21.456105 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196110 7.826334 21.469721 ( 0.0000, 0.0000, 0.0000) 68 O 3.196435 -0.035208 26.798085 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.201436 6.212694 24.565507 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.198035 3.121151 24.571751 ( 0.0000, 0.0000, 1.1000) 71 O 2.004103 1.497430 24.782919 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.001250 7.787943 24.756310 ( 0.0000, 0.0000, 1.1000) 73 H 0.731496 6.129224 26.613265 ( 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 02:21:14 -3.05 +inf -520.700355 3 1 +6.4784 iter: 2 02:22:09 -2.17 -2.03 -535.069069 4 1 +4.2081 iter: 3 02:23:04 -2.37 -1.54 -519.304738 4 1 +5.7639 iter: 4 02:23:59 -3.20 -2.78 -519.283046 3 1 +5.7312 iter: 5 02:24:54 -3.47 -3.07 -519.279279 3 1 +5.7865 iter: 6 02:25:49 -4.26 -3.33 -519.278846 3 1 +5.7445 iter: 7 02:26:44 -4.32 -3.31 -519.277803 3 1 +5.7977 iter: 8 02:27:40 -5.03 -3.38 -519.275061 2 1 +5.7767 iter: 9 02:28:35 -5.16 -3.59 -519.275164 2 1 +5.7694 iter: 10 02:29:30 -5.28 -3.63 -519.274914 2 1 +5.7473 iter: 11 02:30:25 -5.66 -3.76 -519.275120 2 1 +5.7366 iter: 12 02:31:20 -5.76 -3.82 -519.274831 2 1 +5.7135 iter: 13 02:32:15 -6.43 -3.84 -519.275006 2 1 +5.7237 iter: 14 02:33:11 -6.56 -3.96 -519.274903 2 1 +5.7134 iter: 15 02:34:06 -6.34 -4.01 -519.274795 2 1 +5.7091 Converged after 15 iterations. Dipole moment: (-56.274865, -57.323590, -0.146380) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.721290) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011530) 1 O ( 0.000000, 0.000000, 0.027589) 2 O ( 0.000000, 0.000000, -0.020035) 3 O ( 0.000000, 0.000000, -0.020056) 4 O ( 0.000000, 0.000000, -0.020451) 5 O ( 0.000000, 0.000000, 0.006156) 6 O ( 0.000000, 0.000000, -0.000915) 7 O ( 0.000000, 0.000000, -0.001121) 8 O ( 0.000000, 0.000000, 0.044629) 9 O ( 0.000000, 0.000000, -0.010303) 10 O ( 0.000000, 0.000000, -0.001044) 11 O ( 0.000000, 0.000000, -0.000980) 12 O ( 0.000000, 0.000000, 0.268131) 13 O ( 0.000000, 0.000000, 0.043074) 14 O ( 0.000000, 0.000000, -0.004936) 15 O ( 0.000000, 0.000000, 0.026722) 16 O ( 0.000000, 0.000000, -0.022379) 17 O ( 0.000000, 0.000000, -0.022486) 18 O ( 0.000000, 0.000000, -0.006297) 19 O ( 0.000000, 0.000000, 0.010853) 20 O ( 0.000000, 0.000000, -0.001006) 21 O ( 0.000000, 0.000000, -0.001282) 22 O ( 0.000000, 0.000000, -0.032949) 23 O ( 0.000000, 0.000000, 0.074859) 24 O ( 0.000000, 0.000000, -0.001715) 25 O ( 0.000000, 0.000000, -0.001088) 26 O ( 0.000000, 0.000000, 0.020909) 27 O ( 0.000000, 0.000000, 0.047381) 28 O ( 0.000000, 0.000000, 0.037595) 29 O ( 0.000000, 0.000000, -0.019091) 30 O ( 0.000000, 0.000000, 0.025781) 31 O ( 0.000000, 0.000000, -0.025947) 32 O ( 0.000000, 0.000000, -0.025992) 33 O ( 0.000000, 0.000000, -0.005765) 34 O ( 0.000000, 0.000000, 0.001926) 35 O ( 0.000000, 0.000000, -0.000736) 36 O ( 0.000000, 0.000000, -0.000901) 37 O ( 0.000000, 0.000000, 0.023687) 38 O ( 0.000000, 0.000000, 0.057259) 39 O ( 0.000000, 0.000000, 0.001780) 40 O ( 0.000000, 0.000000, 0.002482) 41 O ( 0.000000, 0.000000, 0.059571) 42 O ( 0.000000, 0.000000, 0.034674) 43 O ( 0.000000, 0.000000, 0.037646) 44 O ( 0.000000, 0.000000, 0.161498) 45 O ( 0.000000, 0.000000, 0.162633) 46 O ( 0.000000, 0.000000, 0.162901) 47 Ru ( 0.000000, 0.000000, -0.341969) 48 Ru ( 0.000000, 0.000000, 0.648696) 49 Ru ( 0.000000, 0.000000, -0.096080) 50 Ru ( 0.000000, 0.000000, 0.086811) 51 Ru ( 0.000000, 0.000000, -0.158597) 52 Ru ( 0.000000, 0.000000, 0.040517) 53 Ru ( 0.000000, 0.000000, -0.009018) 54 Ru ( 0.000000, 0.000000, 0.706030) 55 Ru ( 0.000000, 0.000000, -0.239080) 56 Ru ( 0.000000, 0.000000, 0.658259) 57 Ru ( 0.000000, 0.000000, -0.099506) 58 Ru ( 0.000000, 0.000000, 0.002936) 59 Ru ( 0.000000, 0.000000, -0.093492) 60 Ru ( 0.000000, 0.000000, -0.031439) 61 Ru ( 0.000000, 0.000000, -0.475141) 62 Ru ( 0.000000, 0.000000, -0.386796) 63 Ru ( 0.000000, 0.000000, 0.658412) 64 Ru ( 0.000000, 0.000000, -0.096213) 65 Ru ( 0.000000, 0.000000, 0.064839) 66 Ru ( 0.000000, 0.000000, 0.112525) 67 Ru ( 0.000000, 0.000000, -0.140233) 68 O ( 0.000000, 0.000000, -0.013976) 69 Ni ( 0.000000, 0.000000, 0.984783) 70 Ni ( 0.000000, 0.000000, 1.173517) 71 O ( 0.000000, 0.000000, 0.043225) 72 Ni ( 0.000000, 0.000000, 1.172219) 73 H ( 0.000000, 0.000000, -0.000762) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +390.810362 Potential: -544.220082 External: +0.000000 XC: -389.597102 Entropy (-ST): -0.360883 Local: +23.912468 -------------------------- Free energy: -519.455236 Extrapolated: -519.274795 Dipole-layer corrected work functions: 5.630592, 6.074696 eV Spin contamination: 2.815826 electrons Fermi level: -5.85264 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06562 0.32869 -5.81955 0.11344 0 338 -6.04240 0.32601 -5.76823 0.05201 0 339 -5.96327 0.30046 -5.70135 0.01542 0 340 -5.93060 0.27541 -5.70101 0.01532 1 337 -6.06048 0.32819 -5.80392 0.09133 1 338 -5.98180 0.30992 -5.74199 0.03286 1 339 -5.95665 0.29632 -5.69522 0.01372 1 340 -5.91708 0.26131 -5.61933 0.00311 No gap Forces in eV/Ang: 0 O 0.00107 0.00229 -0.32458 1 O 0.00032 0.00150 0.36825 2 O -0.47953 -0.01061 -0.68079 3 O 0.47866 -0.01185 -0.68006 4 O 0.00200 -0.01399 -0.04498 5 O -0.00409 -0.01925 0.56456 6 O 0.00841 0.02533 -0.08342 7 O -0.00752 0.02630 -0.08530 8 O -0.00513 -0.02585 -0.01449 9 O 0.00480 -0.00295 0.05346 10 O -0.02837 -0.03112 0.00954 11 O 0.03334 -0.02916 0.00895 12 O -0.00412 -0.03388 0.07113 13 O -0.03141 0.01498 -0.00512 14 O -0.00059 0.00556 -0.31067 15 O -0.00033 0.02112 0.37570 16 O -0.48561 0.00669 -0.67562 17 O 0.48532 0.00713 -0.67506 18 O -0.00016 -0.02386 0.05624 19 O -0.00385 0.04051 0.22102 20 O -0.05544 0.01208 -0.08196 21 O 0.05409 0.01187 -0.08209 22 O 0.00154 0.05912 -0.06136 23 O 0.00254 -0.02654 0.04113 24 O 0.02661 -0.01605 -0.01011 25 O -0.01808 -0.00499 -0.00370 26 O 0.01040 0.03150 0.00436 27 O -0.02147 0.00246 -0.01560 28 O 0.02843 -0.01760 -0.00698 29 O -0.00195 0.00003 -0.33155 30 O 0.00002 -0.01209 0.33975 31 O -0.45915 0.00733 -0.67784 32 O 0.45954 0.00648 -0.67786 33 O 0.00045 0.00827 0.02927 34 O -0.00551 0.02771 0.60213 35 O 0.02288 -0.01627 -0.09906 36 O -0.02299 -0.01721 -0.10115 37 O 0.00450 -0.03876 0.03403 38 O 0.00963 0.02239 0.04746 39 O -0.00888 -0.02734 -0.01128 40 O 0.02319 -0.04619 -0.01122 41 O 0.06002 -0.04588 0.07062 42 O -0.02430 -0.03913 0.00480 43 O 0.05960 0.04998 0.00668 44 O -0.00015 -0.01046 1.63632 45 O -0.00010 0.00535 1.63585 46 O 0.00048 0.00085 1.63697 47 Ru 0.00013 0.01637 1.62634 48 Ru 0.00094 0.00141 -2.52503 49 Ru -0.00061 -0.01129 0.24329 50 Ru -0.00141 0.00270 -0.34753 51 Ru -0.00252 0.02164 -0.00008 52 Ru -0.00212 0.03765 0.00196 53 Ru -0.03321 -0.01074 0.00627 54 Ru 0.00146 0.02027 -0.00974 55 Ru 0.00027 0.00679 1.67371 56 Ru -0.00078 -0.00231 -2.50349 57 Ru 0.00131 -0.03534 0.39354 58 Ru 0.00508 0.04131 -0.25300 59 Ru -0.00388 -0.03049 0.01174 60 Ru -0.00157 -0.00226 -0.02127 61 Ru -0.02790 0.01570 0.00987 62 Ru -0.00012 -0.02414 1.62675 63 Ru -0.00033 -0.00470 -2.52495 64 Ru -0.00027 0.05065 0.45516 65 Ru 0.00204 -0.03788 -0.27622 66 Ru -0.00738 0.02808 -0.00341 67 Ru -0.00209 -0.01771 -0.00657 68 O 0.02281 0.00199 -0.01470 69 Ni 0.00963 0.00635 -0.00501 70 Ni 0.00352 0.00069 -0.01195 71 O 0.03182 -0.05158 -0.00187 72 Ni 0.00118 -0.00484 -0.02589 73 H -0.02576 0.00982 -0.00591 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198789 0.002794 20.144017 ( 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 0.005893 0.107974 23.328334 ( 0.0000, 0.0000, 0.0000) 9 O 3.198109 -0.003404 22.727354 ( 0.0000, 0.0000, 0.0000) 10 O 1.245496 1.556161 21.404981 ( 0.0000, 0.0000, 0.0000) 11 O 5.154044 1.561366 21.404506 ( 0.0000, 0.0000, 0.0000) 12 O 0.004889 0.069867 25.978273 ( 0.0000, 0.0000, 0.0000) 13 O 4.394791 1.482870 24.783049 ( 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 3.197702 3.102482 20.182139 ( 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 0.005863 3.093961 23.344675 ( 0.0000, 0.0000, 0.0000) 23 O 3.197377 3.104822 22.633150 ( 0.0000, 0.0000, 0.0000) 24 O 1.248492 4.666934 21.408529 ( 0.0000, 0.0000, 0.0000) 25 O 5.153509 4.665798 21.413684 ( 0.0000, 0.0000, 0.0000) 26 O 0.004127 3.078893 25.712453 ( 0.0000, 0.0000, 0.0000) 27 O 4.427166 4.670720 24.761159 ( 0.0000, 0.0000, 0.0000) 28 O 1.973108 4.676392 24.800625 ( 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 3.199024 6.221680 20.174605 ( 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 0.005737 6.112178 23.417726 ( 0.0000, 0.0000, 0.0000) 38 O 3.204579 6.241759 22.611248 ( 0.0000, 0.0000, 0.0000) 39 O 1.233475 7.778900 21.438693 ( 0.0000, 0.0000, 0.0000) 40 O 5.165606 7.771141 21.435800 ( 0.0000, 0.0000, 0.0000) 41 O -0.061329 6.118429 26.068110 ( 0.0000, 0.0000, 0.0000) 42 O 4.420797 7.789510 24.784192 ( 0.0000, 0.0000, 0.0000) 43 O 1.989091 7.777738 24.785221 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001209 0.029927 21.421830 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199151 1.549066 21.471372 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.166132 -0.046400 25.115332 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.021078 1.437492 24.731698 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003732 3.100792 21.411528 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201841 4.661473 21.415851 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.010853 4.663564 24.642380 ( 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 -0.002705 6.240244 21.462561 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199100 7.802039 21.452138 ( 0.0000, 0.0000, 0.0000) 68 O 3.207469 -0.038472 26.786998 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.221200 6.221858 24.551386 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.214846 3.130420 24.554312 ( 0.0000, 0.0000, 1.1000) 71 O 2.017318 1.498894 24.778647 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.010550 7.785798 24.728031 ( 0.0000, 0.0000, 1.1000) 73 H 0.724470 6.143379 26.620605 ( 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 02:36:30 -1.12 +inf -519.830016 3 1 +5.4450 iter: 2 02:37:25 -1.92 -2.27 -520.329863 3 1 +6.1388 iter: 3 02:38:21 -2.58 -2.06 -519.289349 3 1 +5.5335 iter: 4 02:39:16 -2.97 -2.46 -519.179170 3 1 +5.5487 iter: 5 02:40:11 -3.19 -2.58 -519.133989 3 1 +5.4724 iter: 6 02:41:06 -3.42 -2.71 -519.163928 3 1 +5.5691 iter: 7 02:42:01 -3.79 -2.63 -519.127773 3 1 +5.3198 iter: 8 02:42:56 -3.97 -2.71 -519.109282 3 1 +5.4007 iter: 9 02:43:51 -4.02 -2.87 -519.102693 3 1 +5.3825 iter: 10 02:44:46 -4.32 -2.92 -519.101709 3 1 +5.3973 iter: 11 02:45:41 -4.58 -2.93 -519.099152 2 1 +5.3337 iter: 12 02:46:37 -4.62 -2.92 -519.095823 3 1 +5.3875 iter: 13 02:47:32 -4.28 -3.02 -519.091515 3 1 +5.3693 iter: 14 02:48:27 -4.13 -3.14 -519.091915 3 1 +5.3833 iter: 15 02:49:22 -4.39 -3.19 -519.092257 2 1 +5.3205 iter: 16 02:50:17 -4.61 -3.13 -519.091050 2 1 +5.3698 iter: 17 02:51:12 -4.63 -3.30 -519.090048 2 1 +5.3503 iter: 18 02:52:07 -4.79 -3.40 -519.090659 2 1 +5.3505 iter: 19 02:53:03 -5.09 -3.41 -519.089853 2 1 +5.3297 iter: 20 02:53:58 -5.47 -3.37 -519.090379 2 1 +5.3459 iter: 21 02:54:53 -5.55 -3.45 -519.089688 2 1 +5.3352 iter: 22 02:55:48 -5.54 -3.49 -519.089654 2 1 +5.3332 iter: 23 02:56:43 -5.74 -3.53 -519.089180 2 1 +5.3204 iter: 24 02:57:38 -5.90 -3.48 -519.089646 2 1 +5.3334 iter: 25 02:58:33 -5.93 -3.55 -519.089055 2 1 +5.3243 iter: 26 02:59:29 -5.63 -3.60 -519.088923 2 1 +5.3226 iter: 27 03:00:24 -5.56 -3.67 -519.088437 2 1 +5.3162 iter: 28 03:01:19 -5.71 -3.64 -519.089072 2 1 +5.3284 iter: 29 03:02:14 -5.66 -3.70 -519.088312 2 1 +5.3191 iter: 30 03:03:09 -5.40 -3.81 -519.088304 2 1 +5.3200 iter: 31 03:04:04 -5.58 -3.87 -519.088021 2 1 +5.3147 iter: 32 03:05:00 -5.80 -3.80 -519.088631 2 1 +5.3256 iter: 33 03:05:55 -6.16 -3.78 -519.088165 2 1 +5.3188 iter: 34 03:06:50 -6.15 -3.87 -519.088285 2 1 +5.3202 iter: 35 03:07:45 -6.31 -3.85 -519.088133 2 1 +5.3197 iter: 36 03:08:40 -6.54 -3.88 -519.088363 2 1 +5.3219 iter: 37 03:09:35 -6.68 -3.85 -519.088051 2 1 +5.3184 iter: 38 03:10:31 -6.84 -3.90 -519.088157 2 1 +5.3200 iter: 39 03:11:26 -6.75 -3.91 -519.088111 2 1 +5.3179 iter: 40 03:12:21 -6.61 -3.94 -519.088225 2 1 +5.3160 iter: 41 03:13:16 -6.50 -3.95 -519.088145 2 1 +5.3023 iter: 42 03:14:11 -6.87 -3.96 -519.088207 2 1 +5.3071 iter: 43 03:15:06 -6.37 -4.01 -519.088120 2 1 +5.3025 Converged after 43 iterations. Dipole moment: (-58.951176, -56.002999, -0.175239) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.308030) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011288) 1 O ( 0.000000, 0.000000, 0.028325) 2 O ( 0.000000, 0.000000, -0.020366) 3 O ( 0.000000, 0.000000, -0.020380) 4 O ( 0.000000, 0.000000, -0.019714) 5 O ( 0.000000, 0.000000, 0.004602) 6 O ( 0.000000, 0.000000, -0.000719) 7 O ( 0.000000, 0.000000, -0.000882) 8 O ( 0.000000, 0.000000, 0.050135) 9 O ( 0.000000, 0.000000, -0.014915) 10 O ( 0.000000, 0.000000, -0.001581) 11 O ( 0.000000, 0.000000, -0.001107) 12 O ( 0.000000, 0.000000, 0.293680) 13 O ( 0.000000, 0.000000, 0.041712) 14 O ( 0.000000, 0.000000, -0.007854) 15 O ( 0.000000, 0.000000, 0.026260) 16 O ( 0.000000, 0.000000, -0.022855) 17 O ( 0.000000, 0.000000, -0.022854) 18 O ( 0.000000, 0.000000, -0.006430) 19 O ( 0.000000, 0.000000, 0.009664) 20 O ( 0.000000, 0.000000, -0.001248) 21 O ( 0.000000, 0.000000, -0.001482) 22 O ( 0.000000, 0.000000, -0.035947) 23 O ( 0.000000, 0.000000, 0.068601) 24 O ( 0.000000, 0.000000, -0.001743) 25 O ( 0.000000, 0.000000, -0.001478) 26 O ( 0.000000, 0.000000, 0.015752) 27 O ( 0.000000, 0.000000, 0.016048) 28 O ( 0.000000, 0.000000, 0.014803) 29 O ( 0.000000, 0.000000, -0.019517) 30 O ( 0.000000, 0.000000, 0.025248) 31 O ( 0.000000, 0.000000, -0.025899) 32 O ( 0.000000, 0.000000, -0.025927) 33 O ( 0.000000, 0.000000, -0.007308) 34 O ( 0.000000, 0.000000, 0.001071) 35 O ( 0.000000, 0.000000, -0.000501) 36 O ( 0.000000, 0.000000, -0.000634) 37 O ( 0.000000, 0.000000, 0.014898) 38 O ( 0.000000, 0.000000, 0.050531) 39 O ( 0.000000, 0.000000, 0.003307) 40 O ( 0.000000, 0.000000, 0.004454) 41 O ( 0.000000, 0.000000, 0.060925) 42 O ( 0.000000, 0.000000, 0.036305) 43 O ( 0.000000, 0.000000, 0.027100) 44 O ( 0.000000, 0.000000, 0.160284) 45 O ( 0.000000, 0.000000, 0.160143) 46 O ( 0.000000, 0.000000, 0.162934) 47 Ru ( 0.000000, 0.000000, -0.341991) 48 Ru ( 0.000000, 0.000000, 0.645506) 49 Ru ( 0.000000, 0.000000, -0.088640) 50 Ru ( 0.000000, 0.000000, 0.074027) 51 Ru ( 0.000000, 0.000000, -0.153768) 52 Ru ( 0.000000, 0.000000, 0.016711) 53 Ru ( 0.000000, 0.000000, -0.028970) 54 Ru ( 0.000000, 0.000000, 0.771174) 55 Ru ( 0.000000, 0.000000, -0.255298) 56 Ru ( 0.000000, 0.000000, 0.650387) 57 Ru ( 0.000000, 0.000000, -0.095883) 58 Ru ( 0.000000, 0.000000, -0.000846) 59 Ru ( 0.000000, 0.000000, -0.090486) 60 Ru ( 0.000000, 0.000000, -0.031938) 61 Ru ( 0.000000, 0.000000, -0.612269) 62 Ru ( 0.000000, 0.000000, -0.383655) 63 Ru ( 0.000000, 0.000000, 0.660376) 64 Ru ( 0.000000, 0.000000, -0.099109) 65 Ru ( 0.000000, 0.000000, 0.067901) 66 Ru ( 0.000000, 0.000000, 0.132439) 67 Ru ( 0.000000, 0.000000, -0.167250) 68 O ( 0.000000, 0.000000, -0.016176) 69 Ni ( 0.000000, 0.000000, 0.898815) 70 Ni ( 0.000000, 0.000000, 1.109872) 71 O ( 0.000000, 0.000000, 0.034834) 72 Ni ( 0.000000, 0.000000, 1.173465) 73 H ( 0.000000, 0.000000, -0.000932) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +391.393121 Potential: -544.485000 External: +0.000000 XC: -389.730908 Entropy (-ST): -0.361931 Local: +23.915633 -------------------------- Free energy: -519.269086 Extrapolated: -519.088120 Dipole-layer corrected work functions: 5.628196, 6.159856 eV Spin contamination: 3.057406 electrons Fermi level: -5.89403 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.09889 0.32789 -5.86573 0.12072 0 338 -6.06903 0.32356 -5.81976 0.06154 0 339 -6.01803 0.30758 -5.74779 0.01698 0 340 -5.96824 0.27174 -5.74628 0.01650 1 337 -6.11184 0.32911 -5.86977 0.12702 1 338 -6.01911 0.30808 -5.78850 0.03602 1 339 -5.98085 0.28341 -5.74107 0.01494 1 340 -5.95678 0.25940 -5.65882 0.00299 No gap Forces in eV/Ang: 0 O 0.00227 -0.03606 -0.32950 1 O -0.00056 0.00149 0.34080 2 O -0.47537 -0.00889 -0.67968 3 O 0.47382 -0.01022 -0.67899 4 O 0.01093 0.00679 0.16602 5 O -0.00501 0.00048 0.44786 6 O 0.01324 0.02796 -0.08965 7 O -0.01034 0.03100 -0.08957 8 O 0.06377 -0.04594 0.33615 9 O -0.03853 0.06827 -0.34843 10 O 0.18651 0.18541 -0.05141 11 O -0.22739 0.14302 -0.05224 12 O 0.07650 0.48712 -0.67966 13 O 0.12436 0.08270 -0.07388 14 O -0.00130 0.02760 -0.30114 15 O 0.00099 0.01098 0.39686 16 O -0.48182 0.00232 -0.67420 17 O 0.48278 0.00265 -0.67458 18 O 0.00879 0.15751 -0.31583 19 O 0.00766 -0.02202 0.21033 20 O -0.06381 0.00408 -0.05582 21 O 0.06375 0.00397 -0.05493 22 O -0.02285 -0.15993 0.22987 23 O 0.01154 0.04534 -0.34329 24 O -0.20164 0.04436 0.03394 25 O 0.17443 0.02422 -0.00292 26 O 0.00859 -0.35553 -0.18493 27 O 0.17849 0.16245 0.03093 28 O -0.14353 0.17573 -0.01075 29 O -0.00067 0.00830 -0.32416 30 O 0.00021 -0.00456 0.33156 31 O -0.46099 0.01013 -0.67729 32 O 0.46067 0.00960 -0.67713 33 O 0.00426 0.00250 -0.21270 34 O -0.01247 0.04651 0.60373 35 O 0.01620 -0.02223 -0.09014 36 O -0.01572 -0.02471 -0.08922 37 O -0.02866 0.46004 -0.46664 38 O -0.00765 -0.06943 -0.36480 39 O 0.14138 0.11375 0.01749 40 O -0.24763 0.20008 0.05405 41 O -0.67597 0.30237 -0.47786 42 O -0.10429 -0.15061 -0.17800 43 O -0.29499 -0.22461 -0.15428 44 O -0.00063 -0.00934 1.64066 45 O 0.00030 0.01211 1.64043 46 O 0.00093 -0.00468 1.63278 47 Ru 0.00010 0.01063 1.63665 48 Ru 0.00252 -0.01202 -2.51126 49 Ru 0.00229 0.02856 0.29277 50 Ru -0.00740 0.02861 -0.38147 51 Ru 0.05018 -0.39283 0.06130 52 Ru 0.00156 -0.86578 0.01963 53 Ru 1.13528 0.01359 -0.05322 54 Ru -0.41179 0.06047 0.52226 55 Ru -0.00009 0.00835 1.67289 56 Ru -0.00257 0.00620 -2.49599 57 Ru -0.00369 -0.08597 0.40413 58 Ru 0.00559 0.03837 -0.24670 59 Ru -0.00226 0.52139 -0.05001 60 Ru -0.04028 0.11133 0.39981 61 Ru 0.33233 -0.83970 0.75319 62 Ru 0.00010 -0.02012 1.64131 63 Ru 0.00030 0.00303 -2.51292 64 Ru -0.00260 0.03050 0.40361 65 Ru 0.00327 -0.06412 -0.29432 66 Ru 0.15633 -0.63754 -0.29104 67 Ru -0.00396 0.51971 0.41062 68 O -0.13254 0.02512 0.19653 69 Ni -0.12557 -0.08697 0.17792 70 Ni -0.09126 -0.09223 0.23856 71 O -0.39332 0.01315 -0.03893 72 Ni -0.14588 0.14129 0.33511 73 H 0.63002 -0.13182 0.34488 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197263 0.001337 20.150293 ( 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 0.004542 0.110824 23.347307 ( 0.0000, 0.0000, 0.0000) 9 O 3.195083 0.005530 22.724111 ( 0.0000, 0.0000, 0.0000) 10 O 1.249810 1.570565 21.396960 ( 0.0000, 0.0000, 0.0000) 11 O 5.143328 1.570857 21.397689 ( 0.0000, 0.0000, 0.0000) 12 O 0.001933 0.093058 25.953001 ( 0.0000, 0.0000, 0.0000) 13 O 4.399067 1.487357 24.779446 ( 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 3.197355 3.116926 20.165141 ( 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 0.003296 3.074090 23.373042 ( 0.0000, 0.0000, 0.0000) 23 O 3.195046 3.105580 22.612518 ( 0.0000, 0.0000, 0.0000) 24 O 1.236558 4.668931 21.411914 ( 0.0000, 0.0000, 0.0000) 25 O 5.157348 4.668197 21.413508 ( 0.0000, 0.0000, 0.0000) 26 O -0.004842 3.053892 25.737347 ( 0.0000, 0.0000, 0.0000) 27 O 4.439735 4.668968 24.757760 ( 0.0000, 0.0000, 0.0000) 28 O 1.948099 4.680430 24.793923 ( 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 3.197466 6.227583 20.168187 ( 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 -0.000157 6.125951 23.398413 ( 0.0000, 0.0000, 0.0000) 38 O 3.196424 6.240234 22.596946 ( 0.0000, 0.0000, 0.0000) 39 O 1.237445 7.786266 21.444253 ( 0.0000, 0.0000, 0.0000) 40 O 5.155344 7.786538 21.446475 ( 0.0000, 0.0000, 0.0000) 41 O -0.070055 6.146990 26.059013 ( 0.0000, 0.0000, 0.0000) 42 O 4.415743 7.781925 24.767796 ( 0.0000, 0.0000, 0.0000) 43 O 1.979735 7.765745 24.781361 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001166 0.023960 21.436878 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195813 1.525187 21.460686 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202649 -0.052378 25.121709 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006365 1.448603 24.744591 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000797 3.116721 21.415252 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196643 4.668527 21.424918 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.006182 4.641469 24.668787 ( 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 -0.001135 6.228518 21.456464 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196256 7.824763 21.468676 ( 0.0000, 0.0000, 0.0000) 68 O 3.197219 -0.035590 26.797277 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.202615 6.213173 24.564756 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.199042 3.121814 24.570679 ( 0.0000, 0.0000, 1.1000) 71 O 2.004966 1.497600 24.782587 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.001812 7.787831 24.754467 ( 0.0000, 0.0000, 1.1000) 73 H 0.731185 6.130123 26.613663 ( 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 03:17:31 -1.15 +inf -521.261514 3 1 +5.8730 iter: 2 03:18:25 -1.71 -1.99 -535.937876 3 1 +3.8661 iter: 3 03:19:20 -2.19 -1.53 -519.484705 4 1 +5.2995 iter: 4 03:20:15 -2.91 -2.44 -519.397769 3 1 +5.3593 iter: 5 03:21:10 -3.11 -2.53 -519.322584 2 1 +5.5269 iter: 6 03:22:04 -3.36 -2.68 -519.303478 2 1 +5.6124 iter: 7 03:22:59 -3.52 -2.77 -519.308351 3 1 +5.7392 iter: 8 03:23:54 -4.14 -2.75 -519.318402 3 1 +5.5386 iter: 9 03:24:49 -4.11 -2.70 -519.286424 3 1 +5.7101 iter: 10 03:25:44 -4.29 -2.93 -519.284083 2 1 +5.7212 iter: 11 03:26:39 -4.28 -2.98 -519.284407 3 1 +5.7680 iter: 12 03:27:33 -4.33 -3.01 -519.291070 2 1 +5.6463 iter: 13 03:28:28 -4.41 -2.89 -519.279584 3 1 +5.7344 iter: 14 03:29:23 -4.27 -3.16 -519.277412 3 1 +5.7051 iter: 15 03:30:18 -4.23 -3.26 -519.277035 3 1 +5.7035 iter: 16 03:31:13 -4.57 -3.34 -519.279580 2 1 +5.6475 iter: 17 03:32:08 -4.75 -3.14 -519.277660 2 1 +5.7085 iter: 18 03:33:02 -5.03 -3.35 -519.276490 2 1 +5.6915 iter: 19 03:33:57 -5.02 -3.43 -519.276579 2 1 +5.6854 iter: 20 03:34:52 -5.39 -3.44 -519.276038 2 1 +5.6672 iter: 21 03:35:47 -5.87 -3.44 -519.276403 2 1 +5.6782 iter: 22 03:36:42 -5.87 -3.47 -519.275923 2 1 +5.6689 iter: 23 03:37:36 -5.66 -3.52 -519.275899 2 1 +5.6667 iter: 24 03:38:31 -5.80 -3.55 -519.275497 2 1 +5.6619 iter: 25 03:39:26 -5.89 -3.58 -519.275999 2 1 +5.6703 iter: 26 03:40:21 -5.61 -3.56 -519.275344 2 1 +5.6643 iter: 27 03:41:16 -5.48 -3.69 -519.275360 2 1 +5.6646 iter: 28 03:42:11 -5.50 -3.71 -519.274864 2 1 +5.6582 iter: 29 03:43:05 -5.72 -3.82 -519.275154 2 1 +5.6629 iter: 30 03:44:00 -5.73 -3.78 -519.274796 2 1 +5.6560 iter: 31 03:44:55 -5.72 -3.87 -519.274812 2 1 +5.6549 iter: 32 03:45:50 -5.95 -3.85 -519.274584 2 1 +5.6457 iter: 33 03:46:45 -6.29 -3.82 -519.274746 2 1 +5.6515 iter: 34 03:47:40 -6.47 -3.85 -519.274548 2 1 +5.6452 iter: 35 03:48:34 -6.35 -3.86 -519.274502 2 1 +5.6438 iter: 36 03:49:29 -6.47 -3.88 -519.274355 2 1 +5.6372 iter: 37 03:50:24 -6.91 -3.87 -519.274529 2 1 +5.6437 iter: 38 03:51:19 -6.88 -3.90 -519.274377 2 1 +5.6392 iter: 39 03:52:14 -6.46 -3.92 -519.274329 2 1 +5.6387 iter: 40 03:53:08 -6.36 -3.97 -519.274267 2 1 +5.6376 iter: 41 03:54:03 -6.65 -3.99 -519.274614 2 1 +5.6456 iter: 42 03:54:58 -6.62 -3.92 -519.274275 2 1 +5.6392 iter: 43 03:55:53 -6.45 -4.08 -519.274316 2 1 +5.6411 Converged after 43 iterations. Dipole moment: (-56.429263, -57.224267, -0.148279) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.638512) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012133) 1 O ( 0.000000, 0.000000, 0.027778) 2 O ( 0.000000, 0.000000, -0.020911) 3 O ( 0.000000, 0.000000, -0.020935) 4 O ( 0.000000, 0.000000, -0.020588) 5 O ( 0.000000, 0.000000, 0.006370) 6 O ( 0.000000, 0.000000, -0.000954) 7 O ( 0.000000, 0.000000, -0.001154) 8 O ( 0.000000, 0.000000, 0.044709) 9 O ( 0.000000, 0.000000, -0.011069) 10 O ( 0.000000, 0.000000, -0.001221) 11 O ( 0.000000, 0.000000, -0.001136) 12 O ( 0.000000, 0.000000, 0.270690) 13 O ( 0.000000, 0.000000, 0.042818) 14 O ( 0.000000, 0.000000, -0.005601) 15 O ( 0.000000, 0.000000, 0.026700) 16 O ( 0.000000, 0.000000, -0.022991) 17 O ( 0.000000, 0.000000, -0.023092) 18 O ( 0.000000, 0.000000, -0.006251) 19 O ( 0.000000, 0.000000, 0.011044) 20 O ( 0.000000, 0.000000, -0.001020) 21 O ( 0.000000, 0.000000, -0.001294) 22 O ( 0.000000, 0.000000, -0.033635) 23 O ( 0.000000, 0.000000, 0.074433) 24 O ( 0.000000, 0.000000, -0.001834) 25 O ( 0.000000, 0.000000, -0.001252) 26 O ( 0.000000, 0.000000, 0.020138) 27 O ( 0.000000, 0.000000, 0.044456) 28 O ( 0.000000, 0.000000, 0.035306) 29 O ( 0.000000, 0.000000, -0.019620) 30 O ( 0.000000, 0.000000, 0.025652) 31 O ( 0.000000, 0.000000, -0.026588) 32 O ( 0.000000, 0.000000, -0.026635) 33 O ( 0.000000, 0.000000, -0.005813) 34 O ( 0.000000, 0.000000, 0.002147) 35 O ( 0.000000, 0.000000, -0.000719) 36 O ( 0.000000, 0.000000, -0.000883) 37 O ( 0.000000, 0.000000, 0.022484) 38 O ( 0.000000, 0.000000, 0.056317) 39 O ( 0.000000, 0.000000, 0.001834) 40 O ( 0.000000, 0.000000, 0.002586) 41 O ( 0.000000, 0.000000, 0.059432) 42 O ( 0.000000, 0.000000, 0.034071) 43 O ( 0.000000, 0.000000, 0.036249) 44 O ( 0.000000, 0.000000, 0.162079) 45 O ( 0.000000, 0.000000, 0.162358) 46 O ( 0.000000, 0.000000, 0.162864) 47 Ru ( 0.000000, 0.000000, -0.354874) 48 Ru ( 0.000000, 0.000000, 0.654480) 49 Ru ( 0.000000, 0.000000, -0.095597) 50 Ru ( 0.000000, 0.000000, 0.089416) 51 Ru ( 0.000000, 0.000000, -0.162381) 52 Ru ( 0.000000, 0.000000, 0.039672) 53 Ru ( 0.000000, 0.000000, -0.010603) 54 Ru ( 0.000000, 0.000000, 0.716724) 55 Ru ( 0.000000, 0.000000, -0.250780) 56 Ru ( 0.000000, 0.000000, 0.656757) 57 Ru ( 0.000000, 0.000000, -0.101529) 58 Ru ( 0.000000, 0.000000, 0.003175) 59 Ru ( 0.000000, 0.000000, -0.097894) 60 Ru ( 0.000000, 0.000000, -0.030889) 61 Ru ( 0.000000, 0.000000, -0.494119) 62 Ru ( 0.000000, 0.000000, -0.390056) 63 Ru ( 0.000000, 0.000000, 0.661393) 64 Ru ( 0.000000, 0.000000, -0.097273) 65 Ru ( 0.000000, 0.000000, 0.066459) 66 Ru ( 0.000000, 0.000000, 0.116424) 67 Ru ( 0.000000, 0.000000, -0.148676) 68 O ( 0.000000, 0.000000, -0.013726) 69 Ni ( 0.000000, 0.000000, 0.972415) 70 Ni ( 0.000000, 0.000000, 1.167045) 71 O ( 0.000000, 0.000000, 0.042420) 72 Ni ( 0.000000, 0.000000, 1.172493) 73 H ( 0.000000, 0.000000, -0.000781) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +390.425910 Potential: -543.862764 External: +0.000000 XC: -389.576456 Entropy (-ST): -0.361320 Local: +23.919653 -------------------------- Free energy: -519.454976 Extrapolated: -519.274316 Dipole-layer corrected work functions: 5.629764, 6.079631 eV Spin contamination: 2.898656 electrons Fermi level: -5.85470 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06589 0.32852 -5.82360 0.11645 0 338 -6.04239 0.32570 -5.77169 0.05325 0 339 -5.96578 0.30072 -5.70355 0.01547 0 340 -5.93105 0.27385 -5.70305 0.01532 1 337 -6.06290 0.32823 -5.80999 0.09675 1 338 -5.98254 0.30935 -5.74565 0.03382 1 339 -5.95682 0.29506 -5.69713 0.01368 1 340 -5.91797 0.25999 -5.62246 0.00317 No gap Forces in eV/Ang: 0 O 0.00113 0.00054 -0.32061 1 O 0.00014 0.00258 0.37235 2 O -0.47789 -0.01008 -0.67760 3 O 0.47698 -0.01130 -0.67687 4 O -0.00082 -0.00210 0.02927 5 O -0.00411 -0.02138 0.53589 6 O 0.00937 0.02751 -0.08427 7 O -0.00860 0.02839 -0.08610 8 O 0.00198 -0.01340 0.03489 9 O -0.00458 0.00258 -0.03767 10 O 0.01891 0.01529 -0.00188 11 O -0.02240 0.00970 -0.00243 12 O 0.01451 0.07964 -0.07780 13 O 0.00930 0.02904 -0.00681 14 O -0.00057 0.00891 -0.30933 15 O -0.00027 0.01815 0.37295 16 O -0.48380 0.00681 -0.67242 17 O 0.48359 0.00729 -0.67187 18 O 0.00125 0.02209 -0.04006 19 O -0.00302 0.03273 0.22876 20 O -0.05907 0.01124 -0.07880 21 O 0.05784 0.01041 -0.08006 22 O -0.00017 -0.00019 0.03261 23 O -0.00253 0.01316 -0.05205 24 O -0.02572 0.00180 0.00179 25 O 0.01928 0.00384 -0.00026 26 O -0.00369 -0.05546 0.00019 27 O 0.02913 0.03925 0.01096 28 O -0.01617 0.04297 0.00538 29 O -0.00226 -0.00190 -0.33015 30 O -0.00002 -0.01076 0.33453 31 O -0.45843 0.00667 -0.67552 32 O 0.45876 0.00571 -0.67558 33 O 0.00079 -0.00563 -0.02246 34 O -0.00736 0.03126 0.59891 35 O 0.02191 -0.01937 -0.09582 36 O -0.02161 -0.01957 -0.09824 37 O -0.00802 0.03967 -0.06442 38 O -0.00464 -0.02078 -0.04340 39 O 0.01550 0.01495 -0.00027 40 O -0.01584 0.02557 0.00456 41 O -0.03676 0.06346 -0.04652 42 O -0.03606 -0.05013 -0.00034 43 O 0.02629 -0.05640 0.01157 44 O -0.00021 -0.00924 1.64270 45 O -0.00000 0.00079 1.64152 46 O 0.00055 0.00448 1.64366 47 Ru 0.00017 0.01617 1.63115 48 Ru 0.00102 0.00245 -2.52170 49 Ru -0.00109 -0.00641 0.23287 50 Ru -0.00139 0.00397 -0.34658 51 Ru -0.00056 -0.03755 0.00124 52 Ru 0.00036 -0.05340 0.01959 53 Ru 0.05490 -0.00478 -0.01608 54 Ru -0.02101 -0.00985 0.05240 55 Ru 0.00030 0.00735 1.68073 56 Ru -0.00092 -0.00290 -2.49681 57 Ru 0.00114 -0.03416 0.41785 58 Ru 0.00498 0.04037 -0.25267 59 Ru 0.00204 0.00417 -0.03055 60 Ru -0.00046 0.00078 0.03787 61 Ru 0.01151 -0.05090 0.04552 62 Ru -0.00014 -0.02434 1.63346 63 Ru -0.00024 -0.00480 -2.52122 64 Ru 0.00022 0.04610 0.46460 65 Ru 0.00222 -0.03783 -0.27363 66 Ru 0.01308 -0.04354 0.00005 67 Ru 0.00221 0.05255 0.02912 68 O -0.02402 0.01089 0.03409 69 Ni -0.01247 0.00106 0.01816 70 Ni -0.00680 -0.01801 0.01284 71 O -0.01099 0.01256 0.00227 72 Ni -0.00927 0.00597 0.01703 73 H 0.02230 0.00325 0.01682 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197076 0.001161 20.150986 ( 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 0.004383 0.111125 23.348983 ( 0.0000, 0.0000, 0.0000) 9 O 3.194757 0.006361 22.723859 ( 0.0000, 0.0000, 0.0000) 10 O 1.250247 1.571916 21.396170 ( 0.0000, 0.0000, 0.0000) 11 O 5.142228 1.571744 21.397002 ( 0.0000, 0.0000, 0.0000) 12 O 0.001674 0.095442 25.950657 ( 0.0000, 0.0000, 0.0000) 13 O 4.399341 1.487923 24.779135 ( 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 3.197309 3.118402 20.163534 ( 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 0.003032 3.072318 23.375679 ( 0.0000, 0.0000, 0.0000) 23 O 3.194759 3.105669 22.610545 ( 0.0000, 0.0000, 0.0000) 24 O 1.235395 4.669109 21.412233 ( 0.0000, 0.0000, 0.0000) 25 O 5.157627 4.668461 21.413504 ( 0.0000, 0.0000, 0.0000) 26 O -0.005865 3.051252 25.739868 ( 0.0000, 0.0000, 0.0000) 27 O 4.440834 4.668823 24.757744 ( 0.0000, 0.0000, 0.0000) 28 O 1.945630 4.681006 24.793500 ( 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 3.197305 6.228116 20.167642 ( 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 -0.000795 6.126975 23.396360 ( 0.0000, 0.0000, 0.0000) 38 O 3.195552 6.240045 22.595794 ( 0.0000, 0.0000, 0.0000) 39 O 1.237782 7.786993 21.444886 ( 0.0000, 0.0000, 0.0000) 40 O 5.154484 7.788037 21.447609 ( 0.0000, 0.0000, 0.0000) 41 O -0.070845 6.149991 26.057903 ( 0.0000, 0.0000, 0.0000) 42 O 4.415006 7.780977 24.766437 ( 0.0000, 0.0000, 0.0000) 43 O 1.979370 7.764130 24.781422 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001273 0.023259 21.438416 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195439 1.522888 21.459755 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205906 -0.053166 25.122298 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004884 1.449730 24.746165 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001259 3.118165 21.415223 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196097 4.669206 21.426138 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.006021 4.639266 24.671120 ( 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 -0.000984 6.227193 21.456294 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195943 7.827353 21.470473 ( 0.0000, 0.0000, 0.0000) 68 O 3.196041 -0.035305 26.798413 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.200603 6.212349 24.566330 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.197369 3.120890 24.572400 ( 0.0000, 0.0000, 1.1000) 71 O 2.003986 1.497646 24.783090 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.000872 7.787928 24.757053 ( 0.0000, 0.0000, 1.1000) 73 H 0.731499 6.128963 26.612675 ( 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 03:58:17 -3.16 +inf -519.286126 3 1 +5.6624 iter: 2 03:59:12 -3.85 -3.13 -519.316217 3 1 +5.4423 iter: 3 04:00:08 -4.42 -2.80 -519.276978 2 1 +5.6318 iter: 4 04:01:03 -5.01 -3.43 -519.275222 2 1 +5.6310 iter: 5 04:01:58 -5.01 -3.57 -519.274421 2 1 +5.6446 iter: 6 04:02:53 -5.20 -3.72 -519.274298 2 1 +5.6345 iter: 7 04:03:48 -5.56 -3.69 -519.276332 2 1 +5.6753 iter: 8 04:04:44 -5.65 -3.52 -519.274442 2 1 +5.6531 iter: 9 04:05:39 -6.01 -3.94 -519.274474 2 1 +5.6543 iter: 10 04:06:34 -6.04 -3.98 -519.274456 2 1 +5.6526 iter: 11 04:07:29 -6.54 -3.98 -519.275018 2 1 +5.6658 iter: 12 04:08:24 -6.42 -3.83 -519.274474 2 1 +5.6532 iter: 13 04:09:19 -6.42 -4.03 -519.274447 2 1 +5.6535 Converged after 13 iterations. Dipole moment: (-56.150687, -57.305097, -0.145920) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.656545) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012133) 1 O ( 0.000000, 0.000000, 0.027699) 2 O ( 0.000000, 0.000000, -0.021206) 3 O ( 0.000000, 0.000000, -0.021230) 4 O ( 0.000000, 0.000000, -0.020817) 5 O ( 0.000000, 0.000000, 0.006505) 6 O ( 0.000000, 0.000000, -0.001013) 7 O ( 0.000000, 0.000000, -0.001212) 8 O ( 0.000000, 0.000000, 0.044014) 9 O ( 0.000000, 0.000000, -0.011153) 10 O ( 0.000000, 0.000000, -0.001196) 11 O ( 0.000000, 0.000000, -0.001153) 12 O ( 0.000000, 0.000000, 0.268687) 13 O ( 0.000000, 0.000000, 0.043112) 14 O ( 0.000000, 0.000000, -0.005433) 15 O ( 0.000000, 0.000000, 0.026651) 16 O ( 0.000000, 0.000000, -0.023271) 17 O ( 0.000000, 0.000000, -0.023378) 18 O ( 0.000000, 0.000000, -0.006327) 19 O ( 0.000000, 0.000000, 0.011128) 20 O ( 0.000000, 0.000000, -0.001002) 21 O ( 0.000000, 0.000000, -0.001281) 22 O ( 0.000000, 0.000000, -0.033382) 23 O ( 0.000000, 0.000000, 0.074701) 24 O ( 0.000000, 0.000000, -0.001874) 25 O ( 0.000000, 0.000000, -0.001245) 26 O ( 0.000000, 0.000000, 0.021142) 27 O ( 0.000000, 0.000000, 0.046298) 28 O ( 0.000000, 0.000000, 0.036755) 29 O ( 0.000000, 0.000000, -0.019622) 30 O ( 0.000000, 0.000000, 0.025610) 31 O ( 0.000000, 0.000000, -0.026924) 32 O ( 0.000000, 0.000000, -0.026972) 33 O ( 0.000000, 0.000000, -0.005733) 34 O ( 0.000000, 0.000000, 0.002222) 35 O ( 0.000000, 0.000000, -0.000770) 36 O ( 0.000000, 0.000000, -0.000933) 37 O ( 0.000000, 0.000000, 0.023486) 38 O ( 0.000000, 0.000000, 0.056413) 39 O ( 0.000000, 0.000000, 0.001688) 40 O ( 0.000000, 0.000000, 0.002396) 41 O ( 0.000000, 0.000000, 0.059087) 42 O ( 0.000000, 0.000000, 0.034318) 43 O ( 0.000000, 0.000000, 0.037489) 44 O ( 0.000000, 0.000000, 0.162432) 45 O ( 0.000000, 0.000000, 0.162709) 46 O ( 0.000000, 0.000000, 0.163015) 47 Ru ( 0.000000, 0.000000, -0.358759) 48 Ru ( 0.000000, 0.000000, 0.655635) 49 Ru ( 0.000000, 0.000000, -0.095514) 50 Ru ( 0.000000, 0.000000, 0.090169) 51 Ru ( 0.000000, 0.000000, -0.163631) 52 Ru ( 0.000000, 0.000000, 0.039901) 53 Ru ( 0.000000, 0.000000, -0.008485) 54 Ru ( 0.000000, 0.000000, 0.715082) 55 Ru ( 0.000000, 0.000000, -0.252806) 56 Ru ( 0.000000, 0.000000, 0.657957) 57 Ru ( 0.000000, 0.000000, -0.101885) 58 Ru ( 0.000000, 0.000000, 0.003574) 59 Ru ( 0.000000, 0.000000, -0.098687) 60 Ru ( 0.000000, 0.000000, -0.031293) 61 Ru ( 0.000000, 0.000000, -0.489318) 62 Ru ( 0.000000, 0.000000, -0.394361) 63 Ru ( 0.000000, 0.000000, 0.662157) 64 Ru ( 0.000000, 0.000000, -0.097860) 65 Ru ( 0.000000, 0.000000, 0.066808) 66 Ru ( 0.000000, 0.000000, 0.115015) 67 Ru ( 0.000000, 0.000000, -0.149923) 68 O ( 0.000000, 0.000000, -0.013423) 69 Ni ( 0.000000, 0.000000, 0.982668) 70 Ni ( 0.000000, 0.000000, 1.173310) 71 O ( 0.000000, 0.000000, 0.043390) 72 Ni ( 0.000000, 0.000000, 1.174275) 73 H ( 0.000000, 0.000000, -0.000773) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +390.356235 Potential: -543.762551 External: +0.000000 XC: -389.599506 Entropy (-ST): -0.360933 Local: +23.911842 -------------------------- Free energy: -519.454914 Extrapolated: -519.274447 Dipole-layer corrected work functions: 5.629008, 6.071717 eV Spin contamination: 2.908540 electrons Fermi level: -5.85036 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06166 0.32853 -5.81834 0.11505 0 338 -6.03859 0.32578 -5.76650 0.05249 0 339 -5.95947 0.29955 -5.69947 0.01554 0 340 -5.92698 0.27412 -5.69913 0.01544 1 337 -6.05671 0.32804 -5.80316 0.09336 1 338 -5.97874 0.30958 -5.74126 0.03379 1 339 -5.95395 0.29604 -5.69307 0.01375 1 340 -5.91345 0.25977 -5.61798 0.00316 No gap Forces in eV/Ang: 0 O 0.00090 0.00439 -0.31828 1 O 0.00024 0.00236 0.37490 2 O -0.47637 -0.00959 -0.67923 3 O 0.47549 -0.01082 -0.67847 4 O -0.00272 0.00404 0.02559 5 O -0.00541 -0.02091 0.53924 6 O 0.00911 0.02571 -0.08329 7 O -0.00828 0.02674 -0.08574 8 O -0.00208 -0.01329 0.01029 9 O -0.01073 0.00057 -0.01014 10 O 0.00778 0.01215 -0.00043 11 O -0.01344 0.00362 -0.00047 12 O 0.00160 0.03236 -0.00608 13 O 0.00273 0.01008 -0.00031 14 O -0.00047 0.00452 -0.30774 15 O -0.00035 0.01838 0.36834 16 O -0.48181 0.00684 -0.67471 17 O 0.48154 0.00728 -0.67411 18 O -0.00179 0.02299 -0.03952 19 O -0.00512 0.04196 0.23192 20 O -0.05769 0.01253 -0.08438 21 O 0.05612 0.01228 -0.08500 22 O -0.00589 0.00017 0.05827 23 O -0.00817 0.01851 -0.04812 24 O -0.02413 0.00306 -0.00162 25 O 0.01560 0.00328 0.00112 26 O -0.01028 -0.03127 0.03377 27 O 0.03221 0.01251 0.01169 28 O -0.04470 0.01609 0.00588 29 O -0.00216 -0.00139 -0.32817 30 O -0.00021 -0.00977 0.33383 31 O -0.45583 0.00603 -0.67688 32 O 0.45623 0.00517 -0.67691 33 O -0.00153 -0.00773 -0.01927 34 O -0.00710 0.03096 0.59598 35 O 0.02223 -0.01675 -0.09594 36 O -0.02224 -0.01773 -0.09897 37 O -0.01628 0.02017 -0.06175 38 O -0.00792 -0.02135 -0.04373 39 O 0.00908 0.02014 0.00034 40 O -0.01141 0.03508 0.00950 41 O 0.01577 0.06170 0.00103 42 O -0.02329 -0.01175 0.01073 43 O 0.03306 -0.04144 0.01508 44 O -0.00016 -0.00958 1.64028 45 O -0.00006 0.00026 1.63920 46 O 0.00048 0.00514 1.64125 47 Ru 0.00016 0.01682 1.62991 48 Ru 0.00089 0.00250 -2.52360 49 Ru -0.00057 -0.01141 0.24223 50 Ru -0.00072 0.00412 -0.33755 51 Ru -0.00074 0.03490 -0.02638 52 Ru 0.00098 0.09180 0.02971 53 Ru -0.11150 0.00670 -0.02193 54 Ru 0.04510 -0.03924 -0.03720 55 Ru 0.00035 0.00695 1.67907 56 Ru -0.00076 -0.00380 -2.49916 57 Ru 0.00171 -0.03431 0.40139 58 Ru 0.00495 0.04245 -0.25740 59 Ru 0.00452 -0.09017 0.00809 60 Ru 0.00973 -0.01773 -0.04109 61 Ru -0.03605 0.07436 -0.04705 62 Ru -0.00010 -0.02443 1.63081 63 Ru -0.00035 -0.00452 -2.52244 64 Ru 0.00028 0.05045 0.46676 65 Ru 0.00189 -0.04064 -0.26917 66 Ru -0.01578 0.07930 0.00153 67 Ru 0.00424 -0.07668 -0.03964 68 O -0.02134 0.00708 0.01586 69 Ni 0.01478 0.01137 -0.01238 70 Ni 0.00749 -0.01017 -0.02440 71 O 0.01766 0.01907 0.00241 72 Ni 0.01466 -0.01174 -0.02279 73 H -0.01534 0.00179 -0.01627 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197076 0.001181 20.151026 ( 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 0.004334 0.111076 23.349244 ( 0.0000, 0.0000, 0.0000) 9 O 3.194719 0.006305 22.723937 ( 0.0000, 0.0000, 0.0000) 10 O 1.250183 1.571894 21.396290 ( 0.0000, 0.0000, 0.0000) 11 O 5.142270 1.571731 21.397102 ( 0.0000, 0.0000, 0.0000) 12 O 0.001648 0.095490 25.950802 ( 0.0000, 0.0000, 0.0000) 13 O 4.399328 1.487907 24.779218 ( 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 3.197296 3.118331 20.163672 ( 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 0.002988 3.072373 23.375576 ( 0.0000, 0.0000, 0.0000) 23 O 3.194714 3.105674 22.610593 ( 0.0000, 0.0000, 0.0000) 24 O 1.235536 4.669080 21.412107 ( 0.0000, 0.0000, 0.0000) 25 O 5.157468 4.668452 21.413426 ( 0.0000, 0.0000, 0.0000) 26 O -0.005863 3.051321 25.739788 ( 0.0000, 0.0000, 0.0000) 27 O 4.440829 4.668875 24.757984 ( 0.0000, 0.0000, 0.0000) 28 O 1.945540 4.681014 24.793726 ( 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 3.197299 6.228050 20.167687 ( 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 -0.000818 6.126741 23.396365 ( 0.0000, 0.0000, 0.0000) 38 O 3.195543 6.239989 22.595797 ( 0.0000, 0.0000, 0.0000) 39 O 1.237760 7.786953 21.444828 ( 0.0000, 0.0000, 0.0000) 40 O 5.154504 7.787978 21.447575 ( 0.0000, 0.0000, 0.0000) 41 O -0.070869 6.149988 26.057910 ( 0.0000, 0.0000, 0.0000) 42 O 4.415033 7.780880 24.766676 ( 0.0000, 0.0000, 0.0000) 43 O 1.979425 7.764057 24.781651 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001257 0.023408 21.438163 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195436 1.523318 21.459916 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205544 -0.053014 25.122239 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005041 1.449469 24.745855 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001249 3.117757 21.415369 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196129 4.669161 21.425858 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.006208 4.639601 24.671051 ( 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 -0.001039 6.227533 21.456053 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195970 7.826975 21.470282 ( 0.0000, 0.0000, 0.0000) 68 O 3.196051 -0.035318 26.798432 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.200730 6.212294 24.566303 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.197414 3.120853 24.572267 ( 0.0000, 0.0000, 1.1000) 71 O 2.004011 1.497637 24.783086 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.000969 7.787876 24.756864 ( 0.0000, 0.0000, 1.1000) 73 H 0.731566 6.129029 26.612700 ( 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 04:11:44 -3.66 +inf -519.923460 3 1 +6.2402 iter: 2 04:12:39 -2.59 -2.21 -525.340888 3 1 +3.6090 iter: 3 04:13:34 -2.85 -1.72 -519.274282 3 1 +5.7230 iter: 4 04:14:29 -3.71 -3.20 -519.275668 3 1 +5.7027 iter: 5 04:15:24 -3.95 -3.41 -519.276853 2 1 +5.7305 iter: 6 04:16:19 -4.76 -3.55 -519.275814 2 1 +5.6959 iter: 7 04:17:14 -4.73 -3.53 -519.275387 2 1 +5.7226 iter: 8 04:18:09 -5.59 -3.68 -519.274412 2 1 +5.7072 iter: 9 04:19:04 -5.78 -3.98 -519.274433 2 1 +5.7032 iter: 10 04:19:59 -5.88 -4.04 -519.274408 2 1 +5.6938 iter: 11 04:20:55 -6.19 -4.19 -519.274591 2 1 +5.6915 Converged after 11 iterations. Dipole moment: (-56.141909, -57.320272, -0.144391) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.694334) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011579) 1 O ( 0.000000, 0.000000, 0.027750) 2 O ( 0.000000, 0.000000, -0.020142) 3 O ( 0.000000, 0.000000, -0.020166) 4 O ( 0.000000, 0.000000, -0.020602) 5 O ( 0.000000, 0.000000, 0.006117) 6 O ( 0.000000, 0.000000, -0.000960) 7 O ( 0.000000, 0.000000, -0.001159) 8 O ( 0.000000, 0.000000, 0.044449) 9 O ( 0.000000, 0.000000, -0.010744) 10 O ( 0.000000, 0.000000, -0.001151) 11 O ( 0.000000, 0.000000, -0.001101) 12 O ( 0.000000, 0.000000, 0.268140) 13 O ( 0.000000, 0.000000, 0.042918) 14 O ( 0.000000, 0.000000, -0.004923) 15 O ( 0.000000, 0.000000, 0.026719) 16 O ( 0.000000, 0.000000, -0.022242) 17 O ( 0.000000, 0.000000, -0.022349) 18 O ( 0.000000, 0.000000, -0.006276) 19 O ( 0.000000, 0.000000, 0.010828) 20 O ( 0.000000, 0.000000, -0.000974) 21 O ( 0.000000, 0.000000, -0.001248) 22 O ( 0.000000, 0.000000, -0.033126) 23 O ( 0.000000, 0.000000, 0.074739) 24 O ( 0.000000, 0.000000, -0.001812) 25 O ( 0.000000, 0.000000, -0.001195) 26 O ( 0.000000, 0.000000, 0.020828) 27 O ( 0.000000, 0.000000, 0.045693) 28 O ( 0.000000, 0.000000, 0.036314) 29 O ( 0.000000, 0.000000, -0.018995) 30 O ( 0.000000, 0.000000, 0.025687) 31 O ( 0.000000, 0.000000, -0.025988) 32 O ( 0.000000, 0.000000, -0.026034) 33 O ( 0.000000, 0.000000, -0.005733) 34 O ( 0.000000, 0.000000, 0.001920) 35 O ( 0.000000, 0.000000, -0.000743) 36 O ( 0.000000, 0.000000, -0.000902) 37 O ( 0.000000, 0.000000, 0.023572) 38 O ( 0.000000, 0.000000, 0.056991) 39 O ( 0.000000, 0.000000, 0.001730) 40 O ( 0.000000, 0.000000, 0.002419) 41 O ( 0.000000, 0.000000, 0.059167) 42 O ( 0.000000, 0.000000, 0.034202) 43 O ( 0.000000, 0.000000, 0.037376) 44 O ( 0.000000, 0.000000, 0.162121) 45 O ( 0.000000, 0.000000, 0.162577) 46 O ( 0.000000, 0.000000, 0.162627) 47 Ru ( 0.000000, 0.000000, -0.347328) 48 Ru ( 0.000000, 0.000000, 0.652544) 49 Ru ( 0.000000, 0.000000, -0.095398) 50 Ru ( 0.000000, 0.000000, 0.087610) 51 Ru ( 0.000000, 0.000000, -0.160369) 52 Ru ( 0.000000, 0.000000, 0.038952) 53 Ru ( 0.000000, 0.000000, -0.008658) 54 Ru ( 0.000000, 0.000000, 0.709654) 55 Ru ( 0.000000, 0.000000, -0.238718) 56 Ru ( 0.000000, 0.000000, 0.654133) 57 Ru ( 0.000000, 0.000000, -0.100307) 58 Ru ( 0.000000, 0.000000, 0.003215) 59 Ru ( 0.000000, 0.000000, -0.096771) 60 Ru ( 0.000000, 0.000000, -0.030884) 61 Ru ( 0.000000, 0.000000, -0.485495) 62 Ru ( 0.000000, 0.000000, -0.384031) 63 Ru ( 0.000000, 0.000000, 0.659061) 64 Ru ( 0.000000, 0.000000, -0.096876) 65 Ru ( 0.000000, 0.000000, 0.065549) 66 Ru ( 0.000000, 0.000000, 0.113290) 67 Ru ( 0.000000, 0.000000, -0.143400) 68 O ( 0.000000, 0.000000, -0.013753) 69 Ni ( 0.000000, 0.000000, 0.979925) 70 Ni ( 0.000000, 0.000000, 1.172793) 71 O ( 0.000000, 0.000000, 0.043166) 72 Ni ( 0.000000, 0.000000, 1.174910) 73 H ( 0.000000, 0.000000, -0.000773) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +390.846428 Potential: -544.250224 External: +0.000000 XC: -389.601139 Entropy (-ST): -0.361021 Local: +23.910855 -------------------------- Free energy: -519.455101 Extrapolated: -519.274591 Dipole-layer corrected work functions: 5.632442, 6.070512 eV Spin contamination: 2.840134 electrons Fermi level: -5.85148 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06356 0.32861 -5.82030 0.11632 0 338 -6.04068 0.32593 -5.76777 0.05263 0 339 -5.96227 0.30056 -5.69961 0.01526 0 340 -5.92868 0.27469 -5.69876 0.01501 1 337 -6.05946 0.32821 -5.80434 0.09345 1 338 -5.98003 0.30966 -5.74133 0.03316 1 339 -5.95560 0.29640 -5.69296 0.01343 1 340 -5.91594 0.26134 -5.61869 0.00314 No gap Forces in eV/Ang: 0 O 0.00092 0.00219 -0.32470 1 O 0.00032 0.00258 0.37411 2 O -0.48227 -0.00999 -0.68274 3 O 0.48141 -0.01123 -0.68199 4 O 0.00112 -0.00973 -0.02750 5 O -0.00468 -0.01972 0.56343 6 O 0.00662 0.02580 -0.08597 7 O -0.00579 0.02670 -0.08806 8 O -0.00575 -0.01930 0.02001 9 O 0.00007 0.00254 0.04496 10 O -0.02795 -0.01436 0.00509 11 O 0.02672 -0.01556 0.00499 12 O -0.00232 -0.01362 0.04522 13 O -0.01932 0.01085 -0.00244 14 O -0.00052 0.00582 -0.31224 15 O -0.00035 0.01831 0.37593 16 O -0.48752 0.00707 -0.67804 17 O 0.48724 0.00752 -0.67746 18 O -0.00075 -0.00872 0.03186 19 O -0.00442 0.04054 0.22001 20 O -0.05773 0.01221 -0.08504 21 O 0.05630 0.01196 -0.08543 22 O -0.00230 0.03605 -0.03089 23 O -0.00122 -0.01910 0.01298 24 O 0.02159 -0.01292 -0.01288 25 O -0.01857 -0.00410 -0.00699 26 O 0.00457 0.01924 0.02569 27 O -0.00244 0.01159 -0.01229 28 O 0.00336 -0.00943 -0.00625 29 O -0.00205 -0.00004 -0.33394 30 O -0.00002 -0.01019 0.34037 31 O -0.46166 0.00621 -0.68030 32 O 0.46206 0.00536 -0.68034 33 O -0.00042 0.00707 0.02001 34 O -0.00609 0.02926 0.60753 35 O 0.02055 -0.01648 -0.10061 36 O -0.02065 -0.01741 -0.10305 37 O -0.00131 -0.02519 0.02345 38 O 0.00451 0.01513 0.01001 39 O -0.00602 -0.02154 -0.01151 40 O 0.01067 -0.03096 -0.00744 41 O 0.03421 -0.02354 0.04848 42 O -0.01457 -0.04435 0.00222 43 O 0.03449 0.02740 0.00775 44 O -0.00012 -0.00884 1.63408 45 O -0.00009 0.00095 1.63288 46 O 0.00048 0.00370 1.63440 47 Ru 0.00017 0.01710 1.62795 48 Ru 0.00087 0.00148 -2.52520 49 Ru -0.00072 -0.01173 0.24006 50 Ru -0.00113 0.00393 -0.34700 51 Ru -0.00268 0.02795 -0.01738 52 Ru -0.00028 0.06661 -0.00096 53 Ru -0.07136 -0.00704 -0.00694 54 Ru 0.02107 -0.00830 -0.03004 55 Ru 0.00031 0.00703 1.67669 56 Ru -0.00081 -0.00394 -2.50146 57 Ru 0.00142 -0.03575 0.39081 58 Ru 0.00505 0.04000 -0.25602 59 Ru -0.00077 -0.04976 0.00486 60 Ru 0.00232 -0.00950 -0.04019 61 Ru -0.03042 0.04420 -0.03134 62 Ru -0.00009 -0.02483 1.62848 63 Ru -0.00035 -0.00319 -2.52374 64 Ru -0.00019 0.05144 0.45543 65 Ru 0.00207 -0.03758 -0.27674 66 Ru -0.01096 0.04896 -0.00413 67 Ru 0.00074 -0.04988 -0.03200 68 O 0.01055 0.00368 -0.00745 69 Ni 0.01624 0.00864 -0.01608 70 Ni 0.00650 0.00100 -0.02410 71 O 0.02185 -0.04195 0.00173 72 Ni 0.00850 -0.00645 -0.03120 73 H -0.01857 0.00749 -0.00704 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197390 0.003021 20.152831 ( 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 0.000608 0.106303 23.367238 ( 0.0000, 0.0000, 0.0000) 9 O 3.192263 0.000875 22.730701 ( 0.0000, 0.0000, 0.0000) 10 O 1.244154 1.567845 21.406982 ( 0.0000, 0.0000, 0.0000) 11 O 5.147490 1.569105 21.406069 ( 0.0000, 0.0000, 0.0000) 12 O 0.000073 0.095881 25.966206 ( 0.0000, 0.0000, 0.0000) 13 O 4.397500 1.486211 24.785928 ( 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 3.110630 20.177114 ( 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 -0.000045 3.080096 23.362716 ( 0.0000, 0.0000, 0.0000) 23 O 3.191521 3.105738 22.617712 ( 0.0000, 0.0000, 0.0000) 24 O 1.248579 4.666247 21.401407 ( 0.0000, 0.0000, 0.0000) 25 O 5.144409 4.667188 21.407130 ( 0.0000, 0.0000, 0.0000) 26 O -0.004026 3.060751 25.729790 ( 0.0000, 0.0000, 0.0000) 27 O 4.438677 4.673488 24.777052 ( 0.0000, 0.0000, 0.0000) 28 O 1.942248 4.680799 24.812312 ( 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 3.197084 6.222064 20.172316 ( 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 -0.001583 6.106459 23.400001 ( 0.0000, 0.0000, 0.0000) 38 O 3.196186 6.235978 22.597913 ( 0.0000, 0.0000, 0.0000) 39 O 1.235408 7.782419 21.439193 ( 0.0000, 0.0000, 0.0000) 40 O 5.157450 7.780657 21.443145 ( 0.0000, 0.0000, 0.0000) 41 O -0.071808 6.144738 26.060371 ( 0.0000, 0.0000, 0.0000) 42 O 4.418110 7.773577 24.787545 ( 0.0000, 0.0000, 0.0000) 43 O 1.984545 7.760683 24.799845 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000040 0.035943 21.415896 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195698 1.560726 21.474078 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.171723 -0.040521 25.116584 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.019630 1.427223 24.719718 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000199 3.083518 21.426241 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199424 4.664456 21.402429 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.021387 4.668912 24.661769 ( 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 -0.005478 6.255681 21.437952 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198571 7.793582 21.452512 ( 0.0000, 0.0000, 0.0000) 68 O 3.198641 -0.036920 26.798219 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.213686 6.209359 24.561925 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.203459 3.119383 24.559105 ( 0.0000, 0.0000, 1.1000) 71 O 2.007717 1.496348 24.782024 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.010030 7.783680 24.737677 ( 0.0000, 0.0000, 1.1000) 73 H 0.736097 6.136279 26.615978 ( 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 04:23:20 -1.10 +inf -520.600777 3 1 +4.1896 iter: 2 04:24:15 -1.67 -2.03 -531.947397 4 1 +4.0312 iter: 3 04:25:11 -2.28 -1.54 -519.188374 3 1 +5.2443 iter: 4 04:26:06 -2.93 -2.50 -519.168688 3 1 +5.3518 iter: 5 04:27:01 -3.00 -2.56 -519.113917 3 1 +5.4386 iter: 6 04:27:57 -3.10 -2.71 -519.094681 3 1 +5.4772 iter: 7 04:28:52 -3.46 -2.82 -519.093635 2 1 +5.4788 iter: 8 04:29:47 -4.18 -2.86 -519.106521 2 1 +5.5744 iter: 9 04:30:42 -4.44 -2.79 -519.090647 2 1 +5.4958 iter: 10 04:31:38 -4.42 -2.93 -519.088969 2 1 +5.4789 iter: 11 04:32:33 -4.13 -2.97 -519.088808 3 1 +5.4412 iter: 12 04:33:28 -3.97 -3.02 -519.134050 3 1 +5.6149 iter: 13 04:34:24 -4.03 -2.76 -519.087773 2 1 +5.4146 iter: 14 04:35:19 -4.32 -3.10 -519.083813 3 1 +5.4384 iter: 15 04:36:14 -4.51 -3.32 -519.083492 2 1 +5.4353 iter: 16 04:37:09 -4.79 -3.38 -519.086234 2 1 +5.4649 iter: 17 04:38:05 -5.41 -3.32 -519.083410 1 1 +5.4246 iter: 18 04:39:00 -5.48 -3.40 -519.083630 2 1 +5.4340 iter: 19 04:39:55 -5.41 -3.51 -519.083717 2 1 +5.4363 iter: 20 04:40:50 -5.63 -3.55 -519.084213 2 1 +5.4341 iter: 21 04:41:46 -5.77 -3.54 -519.083507 2 1 +5.4204 iter: 22 04:42:41 -5.49 -3.41 -519.083376 2 1 +5.4354 iter: 23 04:43:36 -5.65 -3.68 -519.083185 2 1 +5.4359 iter: 24 04:44:32 -5.38 -3.74 -519.083421 2 1 +5.4489 iter: 25 04:45:27 -5.45 -3.76 -519.082688 2 1 +5.4195 iter: 26 04:46:22 -5.64 -3.91 -519.083154 2 1 +5.4216 iter: 27 04:47:17 -5.87 -3.99 -519.082911 2 1 +5.4210 iter: 28 04:48:13 -5.92 -4.09 -519.083036 2 1 +5.4301 iter: 29 04:49:08 -6.07 -4.07 -519.083229 2 1 +5.4149 Converged after 29 iterations. Dipole moment: (-55.842538, -58.347548, -0.174013) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.414599) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.010268) 1 O ( 0.000000, 0.000000, 0.028335) 2 O ( 0.000000, 0.000000, -0.019346) 3 O ( 0.000000, 0.000000, -0.019384) 4 O ( 0.000000, 0.000000, -0.018682) 5 O ( 0.000000, 0.000000, 0.003930) 6 O ( 0.000000, 0.000000, -0.000572) 7 O ( 0.000000, 0.000000, -0.000707) 8 O ( 0.000000, 0.000000, 0.053990) 9 O ( 0.000000, 0.000000, -0.015048) 10 O ( 0.000000, 0.000000, -0.003787) 11 O ( 0.000000, 0.000000, -0.003011) 12 O ( 0.000000, 0.000000, 0.291335) 13 O ( 0.000000, 0.000000, 0.042113) 14 O ( 0.000000, 0.000000, -0.006009) 15 O ( 0.000000, 0.000000, 0.027061) 16 O ( 0.000000, 0.000000, -0.021311) 17 O ( 0.000000, 0.000000, -0.021348) 18 O ( 0.000000, 0.000000, -0.007040) 19 O ( 0.000000, 0.000000, 0.010202) 20 O ( 0.000000, 0.000000, -0.001195) 21 O ( 0.000000, 0.000000, -0.001423) 22 O ( 0.000000, 0.000000, -0.034626) 23 O ( 0.000000, 0.000000, 0.068116) 24 O ( 0.000000, 0.000000, -0.002747) 25 O ( 0.000000, 0.000000, -0.002432) 26 O ( 0.000000, 0.000000, 0.012112) 27 O ( 0.000000, 0.000000, 0.024326) 28 O ( 0.000000, 0.000000, 0.022465) 29 O ( 0.000000, 0.000000, -0.017848) 30 O ( 0.000000, 0.000000, 0.026024) 31 O ( 0.000000, 0.000000, -0.024400) 32 O ( 0.000000, 0.000000, -0.024423) 33 O ( 0.000000, 0.000000, -0.007043) 34 O ( 0.000000, 0.000000, 0.000589) 35 O ( 0.000000, 0.000000, -0.000560) 36 O ( 0.000000, 0.000000, -0.000616) 37 O ( 0.000000, 0.000000, 0.016848) 38 O ( 0.000000, 0.000000, 0.052927) 39 O ( 0.000000, 0.000000, 0.001672) 40 O ( 0.000000, 0.000000, 0.002759) 41 O ( 0.000000, 0.000000, 0.059950) 42 O ( 0.000000, 0.000000, 0.035951) 43 O ( 0.000000, 0.000000, 0.029254) 44 O ( 0.000000, 0.000000, 0.157873) 45 O ( 0.000000, 0.000000, 0.158574) 46 O ( 0.000000, 0.000000, 0.160493) 47 Ru ( 0.000000, 0.000000, -0.326583) 48 Ru ( 0.000000, 0.000000, 0.636799) 49 Ru ( 0.000000, 0.000000, -0.090930) 50 Ru ( 0.000000, 0.000000, 0.081333) 51 Ru ( 0.000000, 0.000000, -0.134132) 52 Ru ( 0.000000, 0.000000, -0.009120) 53 Ru ( 0.000000, 0.000000, -0.028758) 54 Ru ( 0.000000, 0.000000, 0.721886) 55 Ru ( 0.000000, 0.000000, -0.238928) 56 Ru ( 0.000000, 0.000000, 0.644207) 57 Ru ( 0.000000, 0.000000, -0.094610) 58 Ru ( 0.000000, 0.000000, 0.008365) 59 Ru ( 0.000000, 0.000000, -0.115522) 60 Ru ( 0.000000, 0.000000, -0.020431) 61 Ru ( 0.000000, 0.000000, -0.550501) 62 Ru ( 0.000000, 0.000000, -0.358267) 63 Ru ( 0.000000, 0.000000, 0.649027) 64 Ru ( 0.000000, 0.000000, -0.094792) 65 Ru ( 0.000000, 0.000000, 0.061142) 66 Ru ( 0.000000, 0.000000, 0.086965) 67 Ru ( 0.000000, 0.000000, -0.148839) 68 O ( 0.000000, 0.000000, -0.018312) 69 Ni ( 0.000000, 0.000000, 0.919628) 70 Ni ( 0.000000, 0.000000, 1.166350) 71 O ( 0.000000, 0.000000, 0.036318) 72 Ni ( 0.000000, 0.000000, 1.169302) 73 H ( 0.000000, 0.000000, -0.000925) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +389.999600 Potential: -543.423466 External: +0.000000 XC: -389.396119 Entropy (-ST): -0.362398 Local: +23.917956 -------------------------- Free energy: -519.264428 Extrapolated: -519.083229 Dipole-layer corrected work functions: 5.628771, 6.156711 eV Spin contamination: 2.892997 electrons Fermi level: -5.89274 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.10958 0.32903 -5.86144 0.11614 0 338 -6.08158 0.32587 -5.81615 0.05924 0 339 -6.01724 0.30781 -5.74807 0.01749 0 340 -5.96965 0.27440 -5.74685 0.01709 1 337 -6.11144 0.32919 -5.86145 0.11616 1 338 -6.01929 0.30876 -5.78513 0.03471 1 339 -5.97959 0.28343 -5.74191 0.01556 1 340 -5.95280 0.25625 -5.65734 0.00298 No gap Forces in eV/Ang: 0 O 0.00179 -0.01799 -0.34030 1 O 0.00017 0.00318 0.35280 2 O -0.47630 -0.01025 -0.68168 3 O 0.47408 -0.01141 -0.68087 4 O 0.00481 0.03635 0.10568 5 O 0.00297 0.03706 0.43043 6 O 0.00930 0.02364 -0.08531 7 O -0.00568 0.02601 -0.08623 8 O 0.09092 -0.26338 -0.69175 9 O -0.02608 0.04205 -0.40890 10 O 0.24258 -0.00898 -0.00642 11 O -0.22724 -0.01931 -0.01107 12 O 0.09192 0.10452 -0.35273 13 O 0.00146 0.01217 -0.08573 14 O -0.00109 0.02417 -0.29934 15 O 0.00198 0.01038 0.39536 16 O -0.48190 0.00354 -0.67666 17 O 0.48265 0.00387 -0.67707 18 O 0.00212 0.06699 -0.40231 19 O 0.00115 -0.08650 0.27434 20 O -0.06305 0.00618 -0.06938 21 O 0.06257 0.00623 -0.07082 22 O 0.00027 -0.08821 0.12652 23 O 0.02504 0.22806 -0.02526 24 O -0.36781 0.01530 0.01788 25 O 0.37613 -0.00812 0.01227 26 O -0.01389 -0.08999 -0.29681 27 O -0.14410 0.06499 -0.02193 28 O 0.16971 0.11451 -0.06096 29 O -0.00035 0.00590 -0.33219 30 O 0.00175 -0.00792 0.33512 31 O -0.46093 0.00992 -0.68030 32 O 0.46074 0.00955 -0.68032 33 O 0.01107 0.03822 -0.30160 34 O -0.02545 0.14078 0.52803 35 O 0.00883 -0.01660 -0.07572 36 O -0.00795 -0.01800 -0.07946 37 O -0.04079 0.40290 -0.32507 38 O 0.01371 -0.13792 -0.12564 39 O 0.05558 0.17863 -0.05849 40 O -0.06330 0.23148 -0.08541 41 O 0.15967 0.17843 0.14758 42 O -0.11967 0.06578 -0.10150 43 O -0.23578 -0.05562 -0.06220 44 O -0.00034 -0.00927 1.63844 45 O 0.00073 0.00841 1.64264 46 O 0.00085 -0.00198 1.63790 47 Ru 0.00005 0.00780 1.63441 48 Ru 0.00230 -0.00492 -2.51725 49 Ru -0.00305 0.01578 0.37437 50 Ru -0.00822 0.08331 -0.35390 51 Ru -0.04342 -0.49388 0.34894 52 Ru 0.01141 -1.20690 -0.09120 53 Ru 0.95222 -0.39013 0.25768 54 Ru -0.43949 0.76232 0.97747 55 Ru 0.00008 0.01112 1.67391 56 Ru -0.00303 0.00447 -2.49879 57 Ru -0.00707 -0.06175 0.35585 58 Ru 0.00860 -0.03763 -0.26443 59 Ru -0.01931 1.22910 -0.17641 60 Ru -0.08066 0.07261 0.51043 61 Ru 0.34209 -0.94560 0.40016 62 Ru 0.00002 -0.01971 1.64220 63 Ru 0.00003 -0.00189 -2.51705 64 Ru -0.00736 0.03726 0.34431 65 Ru 0.00422 -0.06345 -0.32081 66 Ru 0.13814 -1.12352 0.13577 67 Ru -0.04774 0.85333 0.44472 68 O -0.11189 0.08878 -0.20858 69 Ni -0.13516 0.05693 0.11162 70 Ni -0.02987 0.09599 0.18983 71 O -0.20214 0.05553 -0.07703 72 Ni -0.16435 0.02757 0.24869 73 H -0.16173 -0.05392 -0.16874 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197064 0.001461 20.151410 ( 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 0.004129 0.110422 23.349424 ( 0.0000, 0.0000, 0.0000) 9 O 3.194457 0.005981 22.724454 ( 0.0000, 0.0000, 0.0000) 10 O 1.250152 1.571191 21.397051 ( 0.0000, 0.0000, 0.0000) 11 O 5.142124 1.571131 21.397741 ( 0.0000, 0.0000, 0.0000) 12 O 0.001554 0.095579 25.951779 ( 0.0000, 0.0000, 0.0000) 13 O 4.398969 1.487544 24.779965 ( 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 3.197195 3.117621 20.163920 ( 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 0.002687 3.073068 23.375037 ( 0.0000, 0.0000, 0.0000) 23 O 3.194413 3.106095 22.611659 ( 0.0000, 0.0000, 0.0000) 24 O 1.235548 4.668700 21.411331 ( 0.0000, 0.0000, 0.0000) 25 O 5.157453 4.668135 21.413008 ( 0.0000, 0.0000, 0.0000) 26 O -0.005918 3.052583 25.739295 ( 0.0000, 0.0000, 0.0000) 27 O 4.439160 4.668723 24.759367 ( 0.0000, 0.0000, 0.0000) 28 O 1.945947 4.681344 24.795126 ( 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 3.197242 6.227935 20.167819 ( 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 6.124879 23.396296 ( 0.0000, 0.0000, 0.0000) 38 O 3.195470 6.239546 22.596170 ( 0.0000, 0.0000, 0.0000) 39 O 1.237557 7.786874 21.444636 ( 0.0000, 0.0000, 0.0000) 40 O 5.154633 7.787783 21.447497 ( 0.0000, 0.0000, 0.0000) 41 O -0.070908 6.149602 26.058361 ( 0.0000, 0.0000, 0.0000) 42 O 4.414993 7.780380 24.768134 ( 0.0000, 0.0000, 0.0000) 43 O 1.979174 7.763406 24.783184 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001260 0.024328 21.437213 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195394 1.525620 21.460690 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203215 -0.052770 25.122029 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005949 1.449323 24.744444 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001200 3.116153 21.416235 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196229 4.668654 21.424488 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.007248 4.641391 24.670139 ( 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 -0.001358 6.228824 21.455032 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196028 7.824773 21.469259 ( 0.0000, 0.0000, 0.0000) 68 O 3.196104 -0.035574 26.798163 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.201291 6.212035 24.566312 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.197664 3.120974 24.571492 ( 0.0000, 0.0000, 1.1000) 71 O 2.004313 1.497781 24.783180 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.001447 7.787407 24.755790 ( 0.0000, 0.0000, 1.1000) 73 H 0.731692 6.129375 26.612513 ( 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 04:51:33 -1.14 +inf -519.518633 4 1 +5.2658 iter: 2 04:52:28 -2.02 -2.39 -519.398136 3 1 +5.2846 iter: 3 04:53:23 -2.65 -2.55 -519.404594 3 1 +5.5106 iter: 4 04:54:18 -3.04 -2.51 -519.541967 2 1 +4.9058 iter: 5 04:55:14 -3.13 -2.36 -519.307104 2 1 +5.5015 iter: 6 04:56:09 -3.37 -2.78 -519.294512 2 1 +5.5364 iter: 7 04:57:04 -3.59 -2.83 -519.291845 3 1 +5.6657 iter: 8 04:57:59 -4.38 -2.85 -519.286162 2 1 +5.5766 iter: 9 04:58:54 -4.53 -2.89 -519.285697 2 1 +5.6373 iter: 10 04:59:49 -4.51 -2.92 -519.280855 3 1 +5.6125 iter: 11 05:00:44 -4.17 -3.01 -519.280429 3 1 +5.6234 iter: 12 05:01:40 -4.14 -3.05 -519.283099 2 1 +5.5295 iter: 13 05:02:35 -4.33 -2.98 -519.276629 3 1 +5.6085 iter: 14 05:03:30 -4.39 -3.23 -519.275777 2 1 +5.5978 iter: 15 05:04:25 -4.52 -3.32 -519.276170 2 1 +5.6078 iter: 16 05:05:20 -4.83 -3.38 -519.277046 2 1 +5.5810 iter: 17 05:06:16 -5.18 -3.25 -519.276930 2 1 +5.6209 iter: 18 05:07:11 -5.34 -3.39 -519.276288 2 1 +5.6120 iter: 19 05:08:06 -5.29 -3.45 -519.276296 2 1 +5.6168 iter: 20 05:09:01 -5.58 -3.48 -519.276075 2 1 +5.6086 iter: 21 05:09:56 -5.94 -3.44 -519.276447 2 1 +5.6253 iter: 22 05:10:52 -5.96 -3.49 -519.275950 2 1 +5.6199 iter: 23 05:11:47 -5.66 -3.55 -519.275868 2 1 +5.6236 iter: 24 05:12:42 -5.62 -3.60 -519.275503 2 1 +5.6162 iter: 25 05:13:37 -5.79 -3.61 -519.275929 2 1 +5.6295 iter: 26 05:14:32 -5.70 -3.62 -519.275340 2 1 +5.6209 iter: 27 05:15:28 -5.40 -3.76 -519.275311 2 1 +5.6231 iter: 28 05:16:23 -5.40 -3.83 -519.275026 2 1 +5.6153 iter: 29 05:17:18 -5.67 -3.81 -519.275419 2 1 +5.6260 iter: 30 05:18:13 -5.86 -3.79 -519.275031 2 1 +5.6177 iter: 31 05:19:08 -5.81 -3.87 -519.275063 2 1 +5.6187 iter: 32 05:20:03 -6.03 -3.86 -519.274919 2 1 +5.6141 iter: 33 05:20:59 -6.48 -3.84 -519.275118 2 1 +5.6198 iter: 34 05:21:54 -6.69 -3.84 -519.274937 2 1 +5.6153 iter: 35 05:22:49 -6.62 -3.88 -519.274953 2 1 +5.6162 iter: 36 05:23:44 -6.69 -3.91 -519.274878 2 1 +5.6143 iter: 37 05:24:39 -6.91 -3.91 -519.275043 2 1 +5.6192 iter: 38 05:25:34 -6.97 -3.90 -519.274891 2 1 +5.6159 iter: 39 05:26:29 -6.69 -3.97 -519.274922 2 1 +5.6178 iter: 40 05:27:25 -6.53 -4.00 -519.274865 2 1 +5.6171 Converged after 40 iterations. Dipole moment: (-56.092902, -57.353669, -0.147676) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.616535) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012125) 1 O ( 0.000000, 0.000000, 0.027674) 2 O ( 0.000000, 0.000000, -0.021100) 3 O ( 0.000000, 0.000000, -0.021128) 4 O ( 0.000000, 0.000000, -0.020551) 5 O ( 0.000000, 0.000000, 0.006388) 6 O ( 0.000000, 0.000000, -0.000992) 7 O ( 0.000000, 0.000000, -0.001191) 8 O ( 0.000000, 0.000000, 0.044567) 9 O ( 0.000000, 0.000000, -0.011269) 10 O ( 0.000000, 0.000000, -0.001414) 11 O ( 0.000000, 0.000000, -0.001315) 12 O ( 0.000000, 0.000000, 0.270642) 13 O ( 0.000000, 0.000000, 0.042727) 14 O ( 0.000000, 0.000000, -0.005567) 15 O ( 0.000000, 0.000000, 0.026656) 16 O ( 0.000000, 0.000000, -0.023154) 17 O ( 0.000000, 0.000000, -0.023260) 18 O ( 0.000000, 0.000000, -0.006266) 19 O ( 0.000000, 0.000000, 0.011121) 20 O ( 0.000000, 0.000000, -0.001006) 21 O ( 0.000000, 0.000000, -0.001280) 22 O ( 0.000000, 0.000000, -0.033820) 23 O ( 0.000000, 0.000000, 0.074233) 24 O ( 0.000000, 0.000000, -0.001979) 25 O ( 0.000000, 0.000000, -0.001384) 26 O ( 0.000000, 0.000000, 0.020350) 27 O ( 0.000000, 0.000000, 0.043524) 28 O ( 0.000000, 0.000000, 0.034519) 29 O ( 0.000000, 0.000000, -0.019545) 30 O ( 0.000000, 0.000000, 0.025615) 31 O ( 0.000000, 0.000000, -0.026790) 32 O ( 0.000000, 0.000000, -0.026840) 33 O ( 0.000000, 0.000000, -0.005741) 34 O ( 0.000000, 0.000000, 0.002182) 35 O ( 0.000000, 0.000000, -0.000755) 36 O ( 0.000000, 0.000000, -0.000915) 37 O ( 0.000000, 0.000000, 0.022710) 38 O ( 0.000000, 0.000000, 0.056116) 39 O ( 0.000000, 0.000000, 0.001712) 40 O ( 0.000000, 0.000000, 0.002445) 41 O ( 0.000000, 0.000000, 0.059006) 42 O ( 0.000000, 0.000000, 0.033886) 43 O ( 0.000000, 0.000000, 0.036536) 44 O ( 0.000000, 0.000000, 0.162171) 45 O ( 0.000000, 0.000000, 0.162437) 46 O ( 0.000000, 0.000000, 0.162954) 47 Ru ( 0.000000, 0.000000, -0.357516) 48 Ru ( 0.000000, 0.000000, 0.654486) 49 Ru ( 0.000000, 0.000000, -0.095306) 50 Ru ( 0.000000, 0.000000, 0.089786) 51 Ru ( 0.000000, 0.000000, -0.162377) 52 Ru ( 0.000000, 0.000000, 0.038020) 53 Ru ( 0.000000, 0.000000, -0.010404) 54 Ru ( 0.000000, 0.000000, 0.716048) 55 Ru ( 0.000000, 0.000000, -0.252654) 56 Ru ( 0.000000, 0.000000, 0.657446) 57 Ru ( 0.000000, 0.000000, -0.101534) 58 Ru ( 0.000000, 0.000000, 0.004305) 59 Ru ( 0.000000, 0.000000, -0.101957) 60 Ru ( 0.000000, 0.000000, -0.030111) 61 Ru ( 0.000000, 0.000000, -0.500341) 62 Ru ( 0.000000, 0.000000, -0.392408) 63 Ru ( 0.000000, 0.000000, 0.661689) 64 Ru ( 0.000000, 0.000000, -0.097792) 65 Ru ( 0.000000, 0.000000, 0.066689) 66 Ru ( 0.000000, 0.000000, 0.113854) 67 Ru ( 0.000000, 0.000000, -0.148942) 68 O ( 0.000000, 0.000000, -0.013967) 69 Ni ( 0.000000, 0.000000, 0.972035) 70 Ni ( 0.000000, 0.000000, 1.169888) 71 O ( 0.000000, 0.000000, 0.042523) 72 Ni ( 0.000000, 0.000000, 1.173782) 73 H ( 0.000000, 0.000000, -0.000788) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +390.275149 Potential: -543.720053 External: +0.000000 XC: -389.565534 Entropy (-ST): -0.361280 Local: +23.916214 -------------------------- Free energy: -519.455505 Extrapolated: -519.274865 Dipole-layer corrected work functions: 5.629626, 6.077664 eV Spin contamination: 2.919571 electrons Fermi level: -5.85365 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06434 0.32848 -5.82342 0.11778 0 338 -6.04162 0.32574 -5.77075 0.05335 0 339 -5.96461 0.30065 -5.70299 0.01561 0 340 -5.92992 0.27378 -5.70243 0.01545 1 337 -6.06137 0.32818 -5.80934 0.09731 1 338 -5.98120 0.30921 -5.74497 0.03405 1 339 -5.95560 0.29495 -5.69642 0.01377 1 340 -5.91579 0.25868 -5.62162 0.00319 No gap Forces in eV/Ang: 0 O 0.00108 0.00339 -0.31838 1 O 0.00029 0.00263 0.37261 2 O -0.47708 -0.00996 -0.67877 3 O 0.47615 -0.01122 -0.67800 4 O 0.00126 -0.00540 0.01450 5 O -0.00470 -0.01770 0.54128 6 O 0.00940 0.02578 -0.08043 7 O -0.00848 0.02665 -0.08298 8 O -0.00057 -0.05338 -0.02343 9 O -0.00074 -0.00844 -0.02690 10 O 0.00813 -0.01489 0.00260 11 O -0.00902 -0.01599 0.00138 12 O 0.00618 0.00719 -0.00892 13 O -0.00000 0.02136 -0.00742 14 O -0.00057 0.00914 -0.31140 15 O -0.00024 0.01804 0.37028 16 O -0.48332 0.00692 -0.67394 17 O 0.48305 0.00741 -0.67344 18 O 0.00131 0.01003 -0.01758 19 O -0.00505 0.03415 0.23846 20 O -0.05895 0.01183 -0.07526 21 O 0.05777 0.01129 -0.07707 22 O 0.00066 0.02713 0.02504 23 O -0.00082 0.01999 -0.00035 24 O -0.02311 -0.00581 -0.00001 25 O 0.02259 -0.00346 -0.00227 26 O 0.00414 -0.01296 -0.04111 27 O 0.00137 0.01077 -0.02191 28 O 0.00525 0.00244 -0.01898 29 O -0.00221 -0.00408 -0.32525 30 O 0.00004 -0.01056 0.33354 31 O -0.45814 0.00640 -0.67653 32 O 0.45848 0.00547 -0.67664 33 O 0.00109 -0.00608 -0.01835 34 O -0.00844 0.03181 0.59202 35 O 0.02298 -0.01747 -0.09488 36 O -0.02278 -0.01794 -0.09832 37 O 0.00005 0.02901 -0.04218 38 O -0.00112 -0.01838 0.00938 39 O 0.00097 0.01381 0.00848 40 O 0.00100 0.01260 0.01037 41 O 0.02173 0.01960 0.02993 42 O -0.03480 -0.02728 -0.01181 43 O 0.03051 -0.01193 0.00764 44 O -0.00015 -0.00915 1.64121 45 O 0.00001 0.00015 1.64109 46 O 0.00053 0.00480 1.64309 47 Ru 0.00013 0.01621 1.63045 48 Ru 0.00092 0.00374 -2.52347 49 Ru -0.00100 -0.00636 0.24417 50 Ru -0.00192 -0.00243 -0.34693 51 Ru -0.00870 -0.04862 0.06846 52 Ru 0.00151 -0.10788 -0.01047 53 Ru 0.03957 -0.04911 0.00382 54 Ru -0.02420 0.06513 0.07105 55 Ru 0.00030 0.00747 1.68141 56 Ru -0.00099 -0.00299 -2.49870 57 Ru 0.00145 -0.03200 0.41426 58 Ru 0.00497 0.04409 -0.24425 59 Ru -0.00339 0.08914 -0.05310 60 Ru -0.00639 -0.00204 0.05033 61 Ru 0.01580 -0.08298 -0.00485 62 Ru -0.00010 -0.02439 1.63175 63 Ru -0.00032 -0.00608 -2.52255 64 Ru -0.00004 0.04518 0.46278 65 Ru 0.00208 -0.03540 -0.27681 66 Ru 0.00994 -0.08182 0.05411 67 Ru -0.00334 0.10707 0.04425 68 O -0.01219 0.00847 -0.00518 69 Ni -0.01141 0.00666 -0.02049 70 Ni -0.00134 0.01590 -0.00722 71 O -0.00638 -0.00439 0.00164 72 Ni -0.00745 0.00591 -0.01004 73 H -0.00954 0.01048 -0.00345 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197030 0.001287 20.151568 ( 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 0.004375 0.110223 23.347875 ( 0.0000, 0.0000, 0.0000) 9 O 3.194578 0.006252 22.723949 ( 0.0000, 0.0000, 0.0000) 10 O 1.250563 1.571260 21.396263 ( 0.0000, 0.0000, 0.0000) 11 O 5.141684 1.571103 21.397061 ( 0.0000, 0.0000, 0.0000) 12 O 0.001650 0.095531 25.950916 ( 0.0000, 0.0000, 0.0000) 13 O 4.399032 1.487791 24.779570 ( 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 3.197259 3.118313 20.162883 ( 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 0.002841 3.072923 23.376241 ( 0.0000, 0.0000, 0.0000) 23 O 3.194570 3.106263 22.611457 ( 0.0000, 0.0000, 0.0000) 24 O 1.234567 4.668841 21.412122 ( 0.0000, 0.0000, 0.0000) 25 O 5.158385 4.668174 21.413457 ( 0.0000, 0.0000, 0.0000) 26 O -0.006115 3.051869 25.739650 ( 0.0000, 0.0000, 0.0000) 27 O 4.439035 4.668140 24.757794 ( 0.0000, 0.0000, 0.0000) 28 O 1.946128 4.681264 24.793637 ( 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 3.197238 6.228235 20.167510 ( 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 -0.000931 6.126111 23.395637 ( 0.0000, 0.0000, 0.0000) 38 O 3.195331 6.239691 22.596493 ( 0.0000, 0.0000, 0.0000) 39 O 1.237621 7.787304 21.445436 ( 0.0000, 0.0000, 0.0000) 40 O 5.154484 7.788392 21.448272 ( 0.0000, 0.0000, 0.0000) 41 O -0.070819 6.150027 26.058279 ( 0.0000, 0.0000, 0.0000) 42 O 4.414514 7.780740 24.766543 ( 0.0000, 0.0000, 0.0000) 43 O 1.979102 7.763271 24.782146 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001485 0.023251 21.439670 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195340 1.522410 21.459547 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205164 -0.054099 25.122273 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004921 1.451465 24.746659 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001356 3.118831 21.414831 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195926 4.668881 21.426639 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.006405 4.639054 24.670021 ( 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 -0.001065 6.226658 21.457086 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195777 7.827915 21.470912 ( 0.0000, 0.0000, 0.0000) 68 O 3.195693 -0.035533 26.798339 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.200153 6.212243 24.566428 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.197098 3.121266 24.572283 ( 0.0000, 0.0000, 1.1000) 71 O 2.004110 1.498047 24.783449 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.000766 7.787735 24.756880 ( 0.0000, 0.0000, 1.1000) 73 H 0.731513 6.128954 26.612274 ( 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 05:29:50 -3.20 +inf -519.360620 3 1 +5.7760 iter: 2 05:30:45 -3.32 -2.68 -519.882694 3 1 +4.3515 iter: 3 05:31:40 -3.66 -2.23 -519.274964 2 1 +5.5838 iter: 4 05:32:35 -4.46 -3.49 -519.274783 3 1 +5.5916 iter: 5 05:33:31 -4.74 -3.56 -519.273889 3 1 +5.6071 iter: 6 05:34:26 -4.96 -3.71 -519.273476 2 1 +5.5988 iter: 7 05:35:21 -5.23 -3.71 -519.275179 2 1 +5.6302 iter: 8 05:36:16 -5.80 -3.58 -519.273698 2 1 +5.6161 iter: 9 05:37:11 -6.03 -3.93 -519.273805 2 1 +5.6216 iter: 10 05:38:06 -6.36 -4.00 -519.273886 2 1 +5.6281 iter: 11 05:39:02 -6.87 -4.06 -519.274107 2 1 +5.6354 Converged after 11 iterations. Dipole moment: (-56.085214, -57.202199, -0.144958) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.625963) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.012153) 1 O ( 0.000000, 0.000000, 0.027713) 2 O ( 0.000000, 0.000000, -0.021194) 3 O ( 0.000000, 0.000000, -0.021219) 4 O ( 0.000000, 0.000000, -0.020788) 5 O ( 0.000000, 0.000000, 0.006560) 6 O ( 0.000000, 0.000000, -0.001032) 7 O ( 0.000000, 0.000000, -0.001231) 8 O ( 0.000000, 0.000000, 0.043388) 9 O ( 0.000000, 0.000000, -0.011306) 10 O ( 0.000000, 0.000000, -0.001192) 11 O ( 0.000000, 0.000000, -0.001158) 12 O ( 0.000000, 0.000000, 0.269108) 13 O ( 0.000000, 0.000000, 0.042845) 14 O ( 0.000000, 0.000000, -0.005472) 15 O ( 0.000000, 0.000000, 0.026688) 16 O ( 0.000000, 0.000000, -0.023266) 17 O ( 0.000000, 0.000000, -0.023373) 18 O ( 0.000000, 0.000000, -0.006362) 19 O ( 0.000000, 0.000000, 0.011107) 20 O ( 0.000000, 0.000000, -0.000966) 21 O ( 0.000000, 0.000000, -0.001244) 22 O ( 0.000000, 0.000000, -0.033581) 23 O ( 0.000000, 0.000000, 0.074534) 24 O ( 0.000000, 0.000000, -0.001962) 25 O ( 0.000000, 0.000000, -0.001338) 26 O ( 0.000000, 0.000000, 0.021499) 27 O ( 0.000000, 0.000000, 0.044629) 28 O ( 0.000000, 0.000000, 0.035303) 29 O ( 0.000000, 0.000000, -0.019621) 30 O ( 0.000000, 0.000000, 0.025643) 31 O ( 0.000000, 0.000000, -0.026994) 32 O ( 0.000000, 0.000000, -0.027043) 33 O ( 0.000000, 0.000000, -0.005733) 34 O ( 0.000000, 0.000000, 0.002194) 35 O ( 0.000000, 0.000000, -0.000766) 36 O ( 0.000000, 0.000000, -0.000927) 37 O ( 0.000000, 0.000000, 0.023222) 38 O ( 0.000000, 0.000000, 0.056015) 39 O ( 0.000000, 0.000000, 0.001622) 40 O ( 0.000000, 0.000000, 0.002324) 41 O ( 0.000000, 0.000000, 0.059012) 42 O ( 0.000000, 0.000000, 0.034076) 43 O ( 0.000000, 0.000000, 0.037295) 44 O ( 0.000000, 0.000000, 0.162402) 45 O ( 0.000000, 0.000000, 0.162575) 46 O ( 0.000000, 0.000000, 0.162950) 47 Ru ( 0.000000, 0.000000, -0.359617) 48 Ru ( 0.000000, 0.000000, 0.654923) 49 Ru ( 0.000000, 0.000000, -0.094701) 50 Ru ( 0.000000, 0.000000, 0.089021) 51 Ru ( 0.000000, 0.000000, -0.165039) 52 Ru ( 0.000000, 0.000000, 0.039291) 53 Ru ( 0.000000, 0.000000, -0.008908) 54 Ru ( 0.000000, 0.000000, 0.715180) 55 Ru ( 0.000000, 0.000000, -0.251990) 56 Ru ( 0.000000, 0.000000, 0.657760) 57 Ru ( 0.000000, 0.000000, -0.101324) 58 Ru ( 0.000000, 0.000000, 0.003927) 59 Ru ( 0.000000, 0.000000, -0.099389) 60 Ru ( 0.000000, 0.000000, -0.031099) 61 Ru ( 0.000000, 0.000000, -0.496239) 62 Ru ( 0.000000, 0.000000, -0.395926) 63 Ru ( 0.000000, 0.000000, 0.661800) 64 Ru ( 0.000000, 0.000000, -0.098005) 65 Ru ( 0.000000, 0.000000, 0.067487) 66 Ru ( 0.000000, 0.000000, 0.113233) 67 Ru ( 0.000000, 0.000000, -0.150688) 68 O ( 0.000000, 0.000000, -0.013577) 69 Ni ( 0.000000, 0.000000, 0.977862) 70 Ni ( 0.000000, 0.000000, 1.169587) 71 O ( 0.000000, 0.000000, 0.042993) 72 Ni ( 0.000000, 0.000000, 1.174608) 73 H ( 0.000000, 0.000000, -0.000779) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +390.380053 Potential: -543.802708 External: +0.000000 XC: -389.587675 Entropy (-ST): -0.360809 Local: +23.916627 -------------------------- Free energy: -519.454512 Extrapolated: -519.274107 Dipole-layer corrected work functions: 5.632263, 6.072054 eV Spin contamination: 2.920992 electrons Fermi level: -5.85216 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06291 0.32848 -5.82267 0.11889 0 338 -6.03907 0.32559 -5.76876 0.05290 0 339 -5.96214 0.30007 -5.70073 0.01538 0 340 -5.92813 0.27348 -5.69850 0.01474 1 337 -6.05912 0.32810 -5.80712 0.09630 1 338 -5.98030 0.30948 -5.74322 0.03389 1 339 -5.95586 0.29612 -5.69256 0.01316 1 340 -5.91550 0.26007 -5.62076 0.00323 No gap Forces in eV/Ang: 0 O 0.00078 0.00704 -0.32214 1 O 0.00025 0.00260 0.37885 2 O -0.47995 -0.00981 -0.68198 3 O 0.47905 -0.01103 -0.68119 4 O -0.00094 0.01262 0.03925 5 O -0.00535 -0.02369 0.50667 6 O 0.00907 0.02517 -0.08913 7 O -0.00835 0.02624 -0.09123 8 O 0.00418 -0.03529 -0.07516 9 O -0.00671 -0.01007 -0.05685 10 O 0.01923 -0.00688 -0.00795 11 O -0.01421 -0.01425 -0.00677 12 O 0.00780 -0.01016 -0.01886 13 O 0.01375 0.00809 -0.00236 14 O -0.00053 0.00467 -0.31316 15 O -0.00031 0.01815 0.36878 16 O -0.48515 0.00699 -0.67749 17 O 0.48489 0.00742 -0.67689 18 O 0.00027 0.01708 -0.03655 19 O -0.00413 0.04087 0.25454 20 O -0.05930 0.01341 -0.08861 21 O 0.05765 0.01309 -0.08906 22 O -0.00004 0.03921 0.07095 23 O -0.00060 0.05250 -0.02684 24 O -0.02821 0.00099 0.00249 25 O 0.03523 -0.00488 0.00176 26 O -0.00401 -0.03360 -0.00083 27 O 0.02487 -0.01478 -0.00956 28 O -0.01657 -0.01592 -0.01537 29 O -0.00214 -0.00428 -0.33295 30 O -0.00023 -0.00960 0.33427 31 O -0.45893 0.00606 -0.67925 32 O 0.45933 0.00521 -0.67927 33 O 0.00088 -0.01693 -0.03154 34 O -0.00671 0.03244 0.55925 35 O 0.02123 -0.01672 -0.09899 36 O -0.02132 -0.01774 -0.10182 37 O -0.01244 0.04192 -0.06873 38 O 0.00020 -0.03267 -0.01218 39 O 0.01492 0.02994 -0.00309 40 O -0.00725 0.04188 0.00040 41 O 0.01726 0.03883 0.03724 42 O -0.03238 0.01845 0.00949 43 O 0.04860 -0.00691 0.00714 44 O -0.00015 -0.00948 1.63671 45 O -0.00005 0.00088 1.63500 46 O 0.00048 0.00440 1.63691 47 Ru 0.00017 0.01668 1.63122 48 Ru 0.00091 0.00249 -2.52814 49 Ru -0.00064 -0.01250 0.23928 50 Ru -0.00030 -0.00048 -0.33797 51 Ru 0.00573 0.03254 -0.05536 52 Ru -0.00205 0.12364 0.03817 53 Ru -0.09078 0.03508 -0.00713 54 Ru 0.03708 -0.09284 -0.07119 55 Ru 0.00031 0.00731 1.67981 56 Ru -0.00075 -0.00415 -2.50574 57 Ru 0.00164 -0.03348 0.39570 58 Ru 0.00486 0.04737 -0.26946 59 Ru 0.00322 -0.14308 0.01090 60 Ru 0.01138 -0.00505 -0.06961 61 Ru -0.04585 0.09210 -0.00732 62 Ru -0.00011 -0.02453 1.63212 63 Ru -0.00031 -0.00410 -2.52676 64 Ru 0.00034 0.05084 0.46730 65 Ru 0.00212 -0.04165 -0.27099 66 Ru -0.01776 0.11634 -0.04797 67 Ru 0.00583 -0.10842 -0.06367 68 O -0.01999 0.01028 0.00121 69 Ni 0.01716 0.00063 -0.01262 70 Ni 0.00929 -0.01349 -0.02617 71 O 0.01491 0.01870 0.00304 72 Ni 0.01109 -0.00930 -0.01860 73 H -0.00217 0.00485 0.00212 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197054 0.001316 20.151787 ( 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 0.004338 0.109910 23.348070 ( 0.0000, 0.0000, 0.0000) 9 O 3.194430 0.005954 22.723785 ( 0.0000, 0.0000, 0.0000) 10 O 1.250350 1.571090 21.396593 ( 0.0000, 0.0000, 0.0000) 11 O 5.141910 1.571002 21.397330 ( 0.0000, 0.0000, 0.0000) 12 O 0.001738 0.095162 25.951396 ( 0.0000, 0.0000, 0.0000) 13 O 4.398887 1.487763 24.779762 ( 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 3.197225 3.118079 20.163430 ( 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 0.002707 3.073371 23.375840 ( 0.0000, 0.0000, 0.0000) 23 O 3.194502 3.106540 22.611832 ( 0.0000, 0.0000, 0.0000) 24 O 1.235067 4.668803 21.411774 ( 0.0000, 0.0000, 0.0000) 25 O 5.157941 4.668130 21.413291 ( 0.0000, 0.0000, 0.0000) 26 O -0.006063 3.052382 25.738975 ( 0.0000, 0.0000, 0.0000) 27 O 4.438881 4.668302 24.758242 ( 0.0000, 0.0000, 0.0000) 28 O 1.946147 4.681032 24.794003 ( 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 3.197250 6.227899 20.167540 ( 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 -0.001064 6.125791 23.395687 ( 0.0000, 0.0000, 0.0000) 38 O 3.195448 6.239383 22.596840 ( 0.0000, 0.0000, 0.0000) 39 O 1.237518 7.787201 21.445207 ( 0.0000, 0.0000, 0.0000) 40 O 5.154590 7.788189 21.448069 ( 0.0000, 0.0000, 0.0000) 41 O -0.070741 6.149668 26.058616 ( 0.0000, 0.0000, 0.0000) 42 O 4.414458 7.780588 24.767313 ( 0.0000, 0.0000, 0.0000) 43 O 1.979306 7.763294 24.782728 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001449 0.023577 21.438600 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195326 1.523800 21.460219 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203797 -0.053634 25.122246 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005355 1.450526 24.746033 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001301 3.117541 21.415155 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196062 4.668811 21.425701 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.007211 4.640095 24.669643 ( 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 -0.001300 6.227731 21.456291 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195867 7.826522 21.470209 ( 0.0000, 0.0000, 0.0000) 68 O 3.195619 -0.035473 26.798147 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.200757 6.212216 24.566151 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.197399 3.121174 24.571700 ( 0.0000, 0.0000, 1.1000) 71 O 2.004202 1.498113 24.783373 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.001051 7.787522 24.756100 ( 0.0000, 0.0000, 1.1000) 73 H 0.731755 6.129242 26.612488 ( 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 05:41:26 -3.18 +inf -521.045820 3 1 +3.3754 iter: 2 05:42:22 -2.17 -2.00 -537.827644 3 1 +2.2402 iter: 3 05:43:16 -2.40 -1.47 -519.230466 4 1 +4.5245 iter: 4 05:44:11 -3.30 -2.77 -519.227993 2 1 +4.8951 iter: 5 05:45:06 -3.70 -2.97 -519.243419 2 1 +5.2043 iter: 6 05:46:00 -3.70 -3.16 -519.289920 3 1 +5.8608 iter: 7 05:46:55 -4.15 -2.99 -519.273055 2 1 +5.8158 iter: 8 05:47:50 -4.44 -3.36 -519.272778 2 1 +5.8292 iter: 9 05:48:45 -4.58 -3.48 -519.273232 3 1 +5.8372 iter: 10 05:49:40 -4.83 -3.68 -519.273324 2 1 +5.7938 iter: 11 05:50:35 -5.61 -3.61 -519.273956 2 1 +5.8251 iter: 12 05:51:30 -5.72 -3.67 -519.273153 2 1 +5.7990 iter: 13 05:52:24 -5.76 -3.90 -519.273389 2 1 +5.7765 iter: 14 05:53:19 -5.51 -3.95 -519.274162 2 1 +5.7233 iter: 15 05:54:14 -6.21 -4.01 -519.274361 2 1 +5.7273 Converged after 15 iterations. Dipole moment: (-56.068717, -57.211858, -0.145778) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.730080) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011036) 1 O ( 0.000000, 0.000000, 0.028152) 2 O ( 0.000000, 0.000000, -0.019187) 3 O ( 0.000000, 0.000000, -0.019212) 4 O ( 0.000000, 0.000000, -0.020893) 5 O ( 0.000000, 0.000000, 0.005928) 6 O ( 0.000000, 0.000000, -0.000807) 7 O ( 0.000000, 0.000000, -0.001020) 8 O ( 0.000000, 0.000000, 0.044038) 9 O ( 0.000000, 0.000000, -0.011246) 10 O ( 0.000000, 0.000000, -0.000983) 11 O ( 0.000000, 0.000000, -0.000930) 12 O ( 0.000000, 0.000000, 0.269127) 13 O ( 0.000000, 0.000000, 0.042926) 14 O ( 0.000000, 0.000000, -0.004845) 15 O ( 0.000000, 0.000000, 0.027141) 16 O ( 0.000000, 0.000000, -0.021470) 17 O ( 0.000000, 0.000000, -0.021574) 18 O ( 0.000000, 0.000000, -0.006534) 19 O ( 0.000000, 0.000000, 0.010471) 20 O ( 0.000000, 0.000000, -0.000860) 21 O ( 0.000000, 0.000000, -0.001138) 22 O ( 0.000000, 0.000000, -0.033081) 23 O ( 0.000000, 0.000000, 0.074644) 24 O ( 0.000000, 0.000000, -0.001610) 25 O ( 0.000000, 0.000000, -0.000973) 26 O ( 0.000000, 0.000000, 0.019614) 27 O ( 0.000000, 0.000000, 0.047446) 28 O ( 0.000000, 0.000000, 0.037679) 29 O ( 0.000000, 0.000000, -0.018637) 30 O ( 0.000000, 0.000000, 0.026106) 31 O ( 0.000000, 0.000000, -0.024784) 32 O ( 0.000000, 0.000000, -0.024824) 33 O ( 0.000000, 0.000000, -0.005950) 34 O ( 0.000000, 0.000000, 0.001417) 35 O ( 0.000000, 0.000000, -0.000588) 36 O ( 0.000000, 0.000000, -0.000760) 37 O ( 0.000000, 0.000000, 0.023414) 38 O ( 0.000000, 0.000000, 0.056483) 39 O ( 0.000000, 0.000000, 0.001718) 40 O ( 0.000000, 0.000000, 0.002433) 41 O ( 0.000000, 0.000000, 0.058945) 42 O ( 0.000000, 0.000000, 0.034392) 43 O ( 0.000000, 0.000000, 0.037339) 44 O ( 0.000000, 0.000000, 0.160894) 45 O ( 0.000000, 0.000000, 0.161637) 46 O ( 0.000000, 0.000000, 0.161442) 47 Ru ( 0.000000, 0.000000, -0.328308) 48 Ru ( 0.000000, 0.000000, 0.647736) 49 Ru ( 0.000000, 0.000000, -0.092307) 50 Ru ( 0.000000, 0.000000, 0.082585) 51 Ru ( 0.000000, 0.000000, -0.157854) 52 Ru ( 0.000000, 0.000000, 0.033546) 53 Ru ( 0.000000, 0.000000, -0.009433) 54 Ru ( 0.000000, 0.000000, 0.706257) 55 Ru ( 0.000000, 0.000000, -0.231129) 56 Ru ( 0.000000, 0.000000, 0.652268) 57 Ru ( 0.000000, 0.000000, -0.097264) 58 Ru ( 0.000000, 0.000000, 0.000255) 59 Ru ( 0.000000, 0.000000, -0.087243) 60 Ru ( 0.000000, 0.000000, -0.031170) 61 Ru ( 0.000000, 0.000000, -0.485290) 62 Ru ( 0.000000, 0.000000, -0.368653) 63 Ru ( 0.000000, 0.000000, 0.653684) 64 Ru ( 0.000000, 0.000000, -0.093817) 65 Ru ( 0.000000, 0.000000, 0.061888) 66 Ru ( 0.000000, 0.000000, 0.112667) 67 Ru ( 0.000000, 0.000000, -0.147619) 68 O ( 0.000000, 0.000000, -0.013821) 69 Ni ( 0.000000, 0.000000, 0.983136) 70 Ni ( 0.000000, 0.000000, 1.172882) 71 O ( 0.000000, 0.000000, 0.042932) 72 Ni ( 0.000000, 0.000000, 1.173819) 73 H ( 0.000000, 0.000000, -0.000766) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +390.677146 Potential: -544.106230 External: +0.000000 XC: -389.571460 Entropy (-ST): -0.361718 Local: +23.907043 -------------------------- Free energy: -519.455220 Extrapolated: -519.274361 Dipole-layer corrected work functions: 5.632371, 6.074649 eV Spin contamination: 2.772077 electrons Fermi level: -5.85351 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06730 0.32876 -5.82009 0.11295 0 338 -6.04342 0.32603 -5.77052 0.05326 0 339 -5.96525 0.30111 -5.70197 0.01535 0 340 -5.93219 0.27610 -5.69953 0.01465 1 337 -6.06131 0.32819 -5.80632 0.09337 1 338 -5.98280 0.30998 -5.74316 0.03304 1 339 -5.95762 0.29639 -5.69411 0.01321 1 340 -5.91854 0.26198 -5.62001 0.00310 No gap Forces in eV/Ang: 0 O 0.00098 0.00140 -0.32072 1 O 0.00030 0.00220 0.38012 2 O -0.48031 -0.00998 -0.68121 3 O 0.47946 -0.01121 -0.68046 4 O 0.00177 -0.02036 -0.04233 5 O -0.00542 -0.01857 0.58518 6 O 0.00491 0.02509 -0.08140 7 O -0.00400 0.02599 -0.08376 8 O -0.00817 0.00831 0.10711 9 O -0.00297 0.01012 0.05558 10 O -0.04621 0.01340 0.01142 11 O 0.04304 0.01277 0.01059 12 O -0.00340 0.02461 0.02282 13 O -0.00695 -0.00264 0.00009 14 O -0.00050 0.00668 -0.30406 15 O -0.00028 0.01731 0.38387 16 O -0.48556 0.00740 -0.67653 17 O 0.48530 0.00787 -0.67598 18 O -0.00112 -0.01176 0.06082 19 O -0.00475 0.03806 0.21101 20 O -0.05757 0.01221 -0.08140 21 O 0.05617 0.01203 -0.08194 22 O -0.00743 0.01554 -0.06662 23 O -0.00048 -0.05174 -0.01097 24 O 0.05602 -0.00820 -0.01375 25 O -0.05924 0.00428 -0.00936 26 O 0.00196 0.02835 0.03111 27 O 0.05408 0.03515 -0.00243 28 O -0.02900 -0.01122 0.00351 29 O -0.00208 0.00013 -0.32845 30 O 0.00003 -0.00901 0.34811 31 O -0.46164 0.00592 -0.67804 32 O 0.46202 0.00510 -0.67806 33 O -0.00065 0.00841 0.03687 34 O -0.00702 0.03007 0.62857 35 O 0.01883 -0.01587 -0.09696 36 O -0.01896 -0.01682 -0.09957 37 O -0.00286 -0.02862 0.04236 38 O 0.00371 0.02653 -0.01179 39 O -0.00671 -0.04056 -0.01366 40 O 0.00635 -0.05276 -0.00873 41 O 0.00130 -0.02811 0.00342 42 O 0.00217 -0.05093 -0.00203 43 O 0.00141 0.04752 0.01067 44 O -0.00006 -0.00913 1.60666 45 O -0.00007 0.00123 1.60575 46 O 0.00050 0.00364 1.60646 47 Ru 0.00017 0.01558 1.63772 48 Ru 0.00082 0.00177 -2.52208 49 Ru -0.00066 -0.01063 0.24572 50 Ru -0.00138 0.00189 -0.34000 51 Ru -0.00159 0.01984 -0.03212 52 Ru 0.00029 0.05669 0.00217 53 Ru -0.02052 -0.00117 0.00121 54 Ru 0.00227 -0.06115 -0.02262 55 Ru 0.00024 0.00658 1.68312 56 Ru -0.00085 -0.00328 -2.50034 57 Ru 0.00125 -0.03684 0.38832 58 Ru 0.00528 0.03958 -0.24348 59 Ru 0.00047 -0.05380 0.00917 60 Ru 0.00101 -0.00004 -0.02286 61 Ru -0.01190 0.04429 0.00639 62 Ru -0.00011 -0.02295 1.63867 63 Ru -0.00038 -0.00416 -2.52121 64 Ru -0.00053 0.05113 0.45487 65 Ru 0.00243 -0.03550 -0.26743 66 Ru -0.00200 0.03568 -0.01601 67 Ru -0.00017 -0.04581 -0.01384 68 O 0.00897 0.00298 0.00463 69 Ni 0.01332 0.00581 -0.00263 70 Ni 0.00292 -0.01206 -0.00402 71 O -0.00859 -0.07174 0.00411 72 Ni -0.00003 0.00259 -0.01516 73 H 0.00102 0.00576 0.00467 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197108 0.001770 20.151557 ( 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 0.003448 0.108616 23.352074 ( 0.0000, 0.0000, 0.0000) 9 O 3.193843 0.005305 22.724820 ( 0.0000, 0.0000, 0.0000) 10 O 1.249193 1.570632 21.398830 ( 0.0000, 0.0000, 0.0000) 11 O 5.142842 1.570729 21.399238 ( 0.0000, 0.0000, 0.0000) 12 O 0.001230 0.095614 25.954019 ( 0.0000, 0.0000, 0.0000) 13 O 4.398883 1.487137 24.780855 ( 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 3.197015 3.116585 20.165998 ( 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 0.001947 3.074356 23.373369 ( 0.0000, 0.0000, 0.0000) 23 O 3.193834 3.106388 22.612413 ( 0.0000, 0.0000, 0.0000) 24 O 1.237417 4.668105 21.409423 ( 0.0000, 0.0000, 0.0000) 25 O 5.155478 4.667839 21.411712 ( 0.0000, 0.0000, 0.0000) 26 O -0.005783 3.054506 25.737506 ( 0.0000, 0.0000, 0.0000) 27 O 4.439683 4.669407 24.761989 ( 0.0000, 0.0000, 0.0000) 28 O 1.944552 4.680449 24.797592 ( 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 3.197188 6.227000 20.168248 ( 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 -0.001256 6.122298 23.396074 ( 0.0000, 0.0000, 0.0000) 38 O 3.195381 6.238621 22.596235 ( 0.0000, 0.0000, 0.0000) 39 O 1.237375 7.786465 21.443619 ( 0.0000, 0.0000, 0.0000) 40 O 5.154750 7.786957 21.446867 ( 0.0000, 0.0000, 0.0000) 41 O -0.071064 6.148926 26.059407 ( 0.0000, 0.0000, 0.0000) 42 O 4.415145 7.779403 24.771206 ( 0.0000, 0.0000, 0.0000) 43 O 1.979270 7.763413 24.786608 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001206 0.025583 21.434193 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195370 1.530701 21.462681 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199217 -0.051897 25.122100 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007594 1.445379 24.741276 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001112 3.111345 21.417438 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196566 4.668116 21.421039 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.009432 4.645410 24.669684 ( 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 -0.001917 6.232368 21.452262 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196310 7.820274 21.466886 ( 0.0000, 0.0000, 0.0000) 68 O 3.196093 -0.035662 26.797845 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.202902 6.211521 24.565564 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.198361 3.120645 24.569526 ( 0.0000, 0.0000, 1.1000) 71 O 2.004085 1.496997 24.783011 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.002584 7.786883 24.753182 ( 0.0000, 0.0000, 1.1000) 73 H 0.732259 6.130508 26.612846 ( 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 05:56:38 -2.52 +inf -519.955396 3 1 +4.3213 iter: 2 05:57:33 -2.43 -2.22 -525.702173 3 1 +4.2643 iter: 3 05:58:28 -2.70 -1.67 -519.265489 3 1 +5.2400 iter: 4 05:59:23 -3.54 -2.92 -519.265486 3 1 +5.4136 iter: 5 06:00:18 -3.79 -3.07 -519.268179 3 1 +5.6641 iter: 6 06:01:12 -4.19 -3.29 -519.272112 3 1 +5.7525 iter: 7 06:02:07 -4.56 -3.23 -519.269642 2 1 +5.6863 iter: 8 06:03:02 -4.85 -3.28 -519.268659 3 1 +5.7377 iter: 9 06:03:57 -5.01 -3.46 -519.268677 2 1 +5.7364 iter: 10 06:04:52 -5.13 -3.55 -519.269970 2 1 +5.7323 iter: 11 06:05:46 -5.11 -3.63 -519.270343 2 1 +5.6964 iter: 12 06:06:41 -5.94 -3.54 -519.270420 2 1 +5.7128 iter: 13 06:07:36 -6.14 -3.65 -519.270414 2 1 +5.6999 iter: 14 06:08:31 -5.42 -3.70 -519.270693 2 1 +5.6635 iter: 15 06:09:26 -5.88 -3.80 -519.270609 2 1 +5.6578 iter: 16 06:10:21 -5.97 -3.87 -519.270630 2 1 +5.6533 iter: 17 06:11:15 -6.33 -3.92 -519.270459 2 1 +5.6408 iter: 18 06:12:10 -6.39 -3.76 -519.270526 2 1 +5.6466 iter: 19 06:13:05 -6.14 -3.99 -519.270506 2 1 +5.6433 iter: 20 06:14:00 -6.00 -4.12 -519.270651 2 1 +5.6348 iter: 21 06:14:55 -6.51 -4.22 -519.270539 2 1 +5.6216 Converged after 21 iterations. Dipole moment: (-55.971561, -57.405763, -0.151624) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.634771) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011673) 1 O ( 0.000000, 0.000000, 0.027801) 2 O ( 0.000000, 0.000000, -0.020650) 3 O ( 0.000000, 0.000000, -0.020681) 4 O ( 0.000000, 0.000000, -0.020294) 5 O ( 0.000000, 0.000000, 0.005927) 6 O ( 0.000000, 0.000000, -0.000887) 7 O ( 0.000000, 0.000000, -0.001082) 8 O ( 0.000000, 0.000000, 0.046175) 9 O ( 0.000000, 0.000000, -0.011091) 10 O ( 0.000000, 0.000000, -0.001494) 11 O ( 0.000000, 0.000000, -0.001299) 12 O ( 0.000000, 0.000000, 0.272867) 13 O ( 0.000000, 0.000000, 0.042901) 14 O ( 0.000000, 0.000000, -0.005538) 15 O ( 0.000000, 0.000000, 0.026722) 16 O ( 0.000000, 0.000000, -0.022755) 17 O ( 0.000000, 0.000000, -0.022853) 18 O ( 0.000000, 0.000000, -0.006261) 19 O ( 0.000000, 0.000000, 0.010872) 20 O ( 0.000000, 0.000000, -0.001029) 21 O ( 0.000000, 0.000000, -0.001293) 22 O ( 0.000000, 0.000000, -0.033589) 23 O ( 0.000000, 0.000000, 0.073862) 24 O ( 0.000000, 0.000000, -0.001855) 25 O ( 0.000000, 0.000000, -0.001303) 26 O ( 0.000000, 0.000000, 0.019076) 27 O ( 0.000000, 0.000000, 0.042311) 28 O ( 0.000000, 0.000000, 0.034209) 29 O ( 0.000000, 0.000000, -0.019188) 30 O ( 0.000000, 0.000000, 0.025694) 31 O ( 0.000000, 0.000000, -0.026200) 32 O ( 0.000000, 0.000000, -0.026244) 33 O ( 0.000000, 0.000000, -0.005896) 34 O ( 0.000000, 0.000000, 0.001844) 35 O ( 0.000000, 0.000000, -0.000699) 36 O ( 0.000000, 0.000000, -0.000853) 37 O ( 0.000000, 0.000000, 0.022119) 38 O ( 0.000000, 0.000000, 0.056414) 39 O ( 0.000000, 0.000000, 0.001852) 40 O ( 0.000000, 0.000000, 0.002621) 41 O ( 0.000000, 0.000000, 0.059042) 42 O ( 0.000000, 0.000000, 0.034628) 43 O ( 0.000000, 0.000000, 0.036172) 44 O ( 0.000000, 0.000000, 0.161382) 45 O ( 0.000000, 0.000000, 0.161950) 46 O ( 0.000000, 0.000000, 0.162399) 47 Ru ( 0.000000, 0.000000, -0.348742) 48 Ru ( 0.000000, 0.000000, 0.651869) 49 Ru ( 0.000000, 0.000000, -0.095819) 50 Ru ( 0.000000, 0.000000, 0.087394) 51 Ru ( 0.000000, 0.000000, -0.156646) 52 Ru ( 0.000000, 0.000000, 0.034477) 53 Ru ( 0.000000, 0.000000, -0.012484) 54 Ru ( 0.000000, 0.000000, 0.715698) 55 Ru ( 0.000000, 0.000000, -0.248757) 56 Ru ( 0.000000, 0.000000, 0.653140) 57 Ru ( 0.000000, 0.000000, -0.099727) 58 Ru ( 0.000000, 0.000000, 0.003558) 59 Ru ( 0.000000, 0.000000, -0.096750) 60 Ru ( 0.000000, 0.000000, -0.031481) 61 Ru ( 0.000000, 0.000000, -0.502917) 62 Ru ( 0.000000, 0.000000, -0.385180) 63 Ru ( 0.000000, 0.000000, 0.658747) 64 Ru ( 0.000000, 0.000000, -0.096081) 65 Ru ( 0.000000, 0.000000, 0.064628) 66 Ru ( 0.000000, 0.000000, 0.111443) 67 Ru ( 0.000000, 0.000000, -0.143589) 68 O ( 0.000000, 0.000000, -0.014997) 69 Ni ( 0.000000, 0.000000, 0.973114) 70 Ni ( 0.000000, 0.000000, 1.173208) 71 O ( 0.000000, 0.000000, 0.042021) 72 Ni ( 0.000000, 0.000000, 1.173479) 73 H ( 0.000000, 0.000000, -0.000800) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +390.076470 Potential: -543.531882 External: +0.000000 XC: -389.543482 Entropy (-ST): -0.361889 Local: +23.909301 -------------------------- Free energy: -519.451483 Extrapolated: -519.270539 Dipole-layer corrected work functions: 5.627123, 6.087138 eV Spin contamination: 2.879789 electrons Fermi level: -5.85713 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06945 0.32863 -5.82524 0.11524 0 338 -6.04722 0.32605 -5.77520 0.05422 0 339 -5.97019 0.30187 -5.70876 0.01631 0 340 -5.93421 0.27457 -5.70739 0.01589 1 337 -6.06671 0.32837 -5.81297 0.09751 1 338 -5.98437 0.30907 -5.74825 0.03392 1 339 -5.95628 0.29300 -5.70265 0.01451 1 340 -5.91946 0.25890 -5.62375 0.00310 No gap Forces in eV/Ang: 0 O 0.00117 -0.00144 -0.32027 1 O 0.00033 0.00215 0.36680 2 O -0.47458 -0.00937 -0.67865 3 O 0.47346 -0.01060 -0.67785 4 O 0.00176 0.00141 0.02511 5 O -0.00425 -0.00824 0.53452 6 O 0.00985 0.02559 -0.08043 7 O -0.00850 0.02665 -0.08281 8 O 0.00806 -0.07223 -0.08392 9 O -0.00319 -0.00294 -0.06416 10 O 0.02634 -0.01029 0.00032 11 O -0.02828 -0.01207 -0.00061 12 O 0.01611 0.02116 -0.05510 13 O -0.01213 0.02015 -0.01936 14 O -0.00061 0.00860 -0.30493 15 O 0.00013 0.01793 0.37207 16 O -0.48026 0.00564 -0.67393 17 O 0.48016 0.00607 -0.67347 18 O 0.00197 0.01335 -0.07211 19 O -0.00444 0.01532 0.23875 20 O -0.05856 0.01065 -0.07402 21 O 0.05741 0.01053 -0.07549 22 O -0.00180 0.01880 0.01947 23 O 0.00416 0.03251 -0.00369 24 O -0.08031 -0.00593 0.01214 25 O 0.07783 -0.00823 0.00911 26 O -0.00413 -0.04268 -0.05346 27 O -0.02667 0.01307 -0.02573 28 O 0.03715 0.02114 -0.02588 29 O -0.00186 0.00113 -0.32451 30 O 0.00028 -0.01066 0.33253 31 O -0.45583 0.00706 -0.67630 32 O 0.45611 0.00627 -0.67635 33 O 0.00217 0.00438 -0.04820 34 O -0.01012 0.04550 0.58666 35 O 0.02119 -0.01705 -0.09266 36 O -0.02090 -0.01786 -0.09592 37 O -0.00256 0.06631 -0.06056 38 O 0.00098 -0.02387 -0.00852 39 O 0.00007 0.01752 -0.00545 40 O 0.00061 0.02473 -0.00633 41 O 0.01511 0.03808 0.02678 42 O -0.04411 -0.02450 -0.04116 43 O -0.00797 -0.02177 -0.00820 44 O -0.00016 -0.00898 1.64088 45 O 0.00006 0.00234 1.64151 46 O 0.00054 0.00251 1.64222 47 Ru 0.00009 0.01403 1.63315 48 Ru 0.00108 -0.00041 -2.51892 49 Ru -0.00122 -0.00345 0.26839 50 Ru -0.00270 0.01444 -0.34579 51 Ru -0.01041 -0.08431 0.08962 52 Ru 0.00115 -0.22998 -0.01842 53 Ru 0.12641 -0.06258 -0.01329 54 Ru -0.07259 0.17438 0.17321 55 Ru 0.00030 0.00805 1.67794 56 Ru -0.00126 -0.00283 -2.49528 57 Ru 0.00025 -0.03941 0.40385 58 Ru 0.00548 0.03041 -0.24680 59 Ru -0.00515 0.22988 -0.04507 60 Ru -0.01299 0.00552 0.10455 61 Ru 0.04599 -0.17957 0.02606 62 Ru -0.00007 -0.02291 1.63512 63 Ru -0.00033 -0.00168 -2.51686 64 Ru -0.00123 0.04714 0.44429 65 Ru 0.00237 -0.04131 -0.28459 66 Ru 0.02021 -0.20005 0.06064 67 Ru -0.01023 0.19099 0.08770 68 O -0.01728 0.02020 0.02070 69 Ni -0.02769 0.01199 0.00044 70 Ni -0.00541 0.01496 0.02186 71 O -0.01007 -0.00475 -0.01236 72 Ni -0.03177 0.00837 0.02792 73 H -0.00886 -0.00071 -0.01166 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197060 0.001480 20.151715 ( 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 0.004022 0.109325 23.349274 ( 0.0000, 0.0000, 0.0000) 9 O 3.194214 0.005843 22.724097 ( 0.0000, 0.0000, 0.0000) 10 O 1.250017 1.570944 21.397299 ( 0.0000, 0.0000, 0.0000) 11 O 5.142103 1.570892 21.397938 ( 0.0000, 0.0000, 0.0000) 12 O 0.001538 0.095459 25.952078 ( 0.0000, 0.0000, 0.0000) 13 O 4.398916 1.487518 24.780115 ( 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 3.197157 3.117617 20.164020 ( 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 0.002413 3.073649 23.375200 ( 0.0000, 0.0000, 0.0000) 23 O 3.194269 3.106504 22.611949 ( 0.0000, 0.0000, 0.0000) 24 O 1.235501 4.668509 21.411069 ( 0.0000, 0.0000, 0.0000) 25 O 5.157421 4.667973 21.412792 ( 0.0000, 0.0000, 0.0000) 26 O -0.006068 3.053076 25.738703 ( 0.0000, 0.0000, 0.0000) 27 O 4.439048 4.668553 24.759339 ( 0.0000, 0.0000, 0.0000) 28 O 1.945610 4.680875 24.795074 ( 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 3.197214 6.227767 20.167725 ( 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 -0.001133 6.124666 23.395680 ( 0.0000, 0.0000, 0.0000) 38 O 3.195337 6.239141 22.596520 ( 0.0000, 0.0000, 0.0000) 39 O 1.237482 7.786997 21.444754 ( 0.0000, 0.0000, 0.0000) 40 O 5.154573 7.787866 21.447783 ( 0.0000, 0.0000, 0.0000) 41 O -0.070939 6.149524 26.058918 ( 0.0000, 0.0000, 0.0000) 42 O 4.414574 7.780146 24.768317 ( 0.0000, 0.0000, 0.0000) 43 O 1.978987 7.763332 24.784022 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001410 0.024110 21.437546 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195317 1.525640 21.460820 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202749 -0.053351 25.122280 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005873 1.449272 24.744724 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001284 3.115992 21.415835 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196152 4.668593 21.424456 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.007745 4.641540 24.669824 ( 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 -0.001440 6.228791 21.455185 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195946 7.824904 21.469369 ( 0.0000, 0.0000, 0.0000) 68 O 3.195717 -0.035535 26.798166 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.201178 6.211953 24.566074 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.197567 3.121005 24.571184 ( 0.0000, 0.0000, 1.1000) 71 O 2.004044 1.497621 24.783308 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.001396 7.787350 24.755430 ( 0.0000, 0.0000, 1.1000) 73 H 0.731864 6.129566 26.612467 ( 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 06:17:19 -2.56 +inf -523.092623 4 1 +5.4608 iter: 2 06:18:14 -1.67 -1.80 -567.292882 37 1 +6.2977 iter: 3 06:19:09 -1.93 -1.33 -519.748296 37 1 +4.8733 iter: 4 06:20:04 -2.67 -2.25 -519.368396 4 1 +5.0449 iter: 5 06:20:59 -2.89 -2.58 -519.278659 3 1 +5.5754 iter: 6 06:21:54 -3.91 -2.93 -519.289203 3 1 +5.3646 iter: 7 06:22:49 -3.87 -2.85 -519.268034 3 1 +5.6814 iter: 8 06:23:44 -4.40 -3.16 -519.265848 3 1 +5.6882 iter: 9 06:24:39 -4.34 -3.31 -519.271361 3 1 +5.8105 iter: 10 06:25:34 -4.33 -3.39 -519.274546 2 1 +5.8816 iter: 11 06:26:29 -4.77 -3.45 -519.274635 2 1 +5.8734 iter: 12 06:27:24 -5.14 -3.53 -519.274980 2 1 +5.8476 iter: 13 06:28:20 -5.30 -3.58 -519.275777 2 1 +5.8231 iter: 14 06:29:15 -5.36 -3.58 -519.275227 2 1 +5.7878 iter: 15 06:30:10 -5.50 -3.56 -519.274609 2 1 +5.7808 iter: 16 06:31:05 -6.02 -3.77 -519.274583 2 1 +5.7634 iter: 17 06:32:00 -5.99 -3.81 -519.274687 2 1 +5.7403 iter: 18 06:32:55 -6.44 -3.90 -519.274596 2 1 +5.7336 iter: 19 06:33:50 -6.16 -3.80 -519.274834 2 1 +5.7347 iter: 20 06:34:45 -6.18 -3.96 -519.274796 2 1 +5.7292 iter: 21 06:35:41 -6.33 -4.09 -519.274897 2 1 +5.7108 Converged after 21 iterations. Dipole moment: (-56.011375, -57.260920, -0.146826) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.721294) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011528) 1 O ( 0.000000, 0.000000, 0.027869) 2 O ( 0.000000, 0.000000, -0.019763) 3 O ( 0.000000, 0.000000, -0.019786) 4 O ( 0.000000, 0.000000, -0.020460) 5 O ( 0.000000, 0.000000, 0.006038) 6 O ( 0.000000, 0.000000, -0.000863) 7 O ( 0.000000, 0.000000, -0.001075) 8 O ( 0.000000, 0.000000, 0.044370) 9 O ( 0.000000, 0.000000, -0.010673) 10 O ( 0.000000, 0.000000, -0.001138) 11 O ( 0.000000, 0.000000, -0.001045) 12 O ( 0.000000, 0.000000, 0.268986) 13 O ( 0.000000, 0.000000, 0.042997) 14 O ( 0.000000, 0.000000, -0.005021) 15 O ( 0.000000, 0.000000, 0.026866) 16 O ( 0.000000, 0.000000, -0.021883) 17 O ( 0.000000, 0.000000, -0.021985) 18 O ( 0.000000, 0.000000, -0.006330) 19 O ( 0.000000, 0.000000, 0.010758) 20 O ( 0.000000, 0.000000, -0.000968) 21 O ( 0.000000, 0.000000, -0.001242) 22 O ( 0.000000, 0.000000, -0.033193) 23 O ( 0.000000, 0.000000, 0.074591) 24 O ( 0.000000, 0.000000, -0.001698) 25 O ( 0.000000, 0.000000, -0.001076) 26 O ( 0.000000, 0.000000, 0.019924) 27 O ( 0.000000, 0.000000, 0.047829) 28 O ( 0.000000, 0.000000, 0.038094) 29 O ( 0.000000, 0.000000, -0.018997) 30 O ( 0.000000, 0.000000, 0.025810) 31 O ( 0.000000, 0.000000, -0.025405) 32 O ( 0.000000, 0.000000, -0.025445) 33 O ( 0.000000, 0.000000, -0.005788) 34 O ( 0.000000, 0.000000, 0.001768) 35 O ( 0.000000, 0.000000, -0.000677) 36 O ( 0.000000, 0.000000, -0.000845) 37 O ( 0.000000, 0.000000, 0.022905) 38 O ( 0.000000, 0.000000, 0.056647) 39 O ( 0.000000, 0.000000, 0.001764) 40 O ( 0.000000, 0.000000, 0.002492) 41 O ( 0.000000, 0.000000, 0.059198) 42 O ( 0.000000, 0.000000, 0.034395) 43 O ( 0.000000, 0.000000, 0.037019) 44 O ( 0.000000, 0.000000, 0.161333) 45 O ( 0.000000, 0.000000, 0.162005) 46 O ( 0.000000, 0.000000, 0.161949) 47 Ru ( 0.000000, 0.000000, -0.338167) 48 Ru ( 0.000000, 0.000000, 0.650859) 49 Ru ( 0.000000, 0.000000, -0.095158) 50 Ru ( 0.000000, 0.000000, 0.085601) 51 Ru ( 0.000000, 0.000000, -0.157021) 52 Ru ( 0.000000, 0.000000, 0.038746) 53 Ru ( 0.000000, 0.000000, -0.010228) 54 Ru ( 0.000000, 0.000000, 0.704751) 55 Ru ( 0.000000, 0.000000, -0.235989) 56 Ru ( 0.000000, 0.000000, 0.652117) 57 Ru ( 0.000000, 0.000000, -0.098607) 58 Ru ( 0.000000, 0.000000, 0.001380) 59 Ru ( 0.000000, 0.000000, -0.092590) 60 Ru ( 0.000000, 0.000000, -0.031171) 61 Ru ( 0.000000, 0.000000, -0.472824) 62 Ru ( 0.000000, 0.000000, -0.373928) 63 Ru ( 0.000000, 0.000000, 0.655942) 64 Ru ( 0.000000, 0.000000, -0.094467) 65 Ru ( 0.000000, 0.000000, 0.062871) 66 Ru ( 0.000000, 0.000000, 0.111580) 67 Ru ( 0.000000, 0.000000, -0.144102) 68 O ( 0.000000, 0.000000, -0.014120) 69 Ni ( 0.000000, 0.000000, 0.980457) 70 Ni ( 0.000000, 0.000000, 1.172272) 71 O ( 0.000000, 0.000000, 0.042783) 72 Ni ( 0.000000, 0.000000, 1.173026) 73 H ( 0.000000, 0.000000, -0.000759) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +390.512935 Potential: -543.970309 External: +0.000000 XC: -389.550303 Entropy (-ST): -0.361181 Local: +23.913370 -------------------------- Free energy: -519.455488 Extrapolated: -519.274897 Dipole-layer corrected work functions: 5.630935, 6.076393 eV Spin contamination: 2.789449 electrons Fermi level: -5.85366 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06841 0.32885 -5.82159 0.11497 0 338 -6.04371 0.32605 -5.77005 0.05270 0 339 -5.96559 0.30122 -5.70223 0.01538 0 340 -5.93166 0.27545 -5.70111 0.01506 1 337 -6.06228 0.32827 -5.80622 0.09304 1 338 -5.98256 0.30981 -5.74307 0.03290 1 339 -5.95698 0.29586 -5.69549 0.01352 1 340 -5.91864 0.26192 -5.61999 0.00308 No gap Forces in eV/Ang: 0 O 0.00097 0.00244 -0.32832 1 O 0.00031 0.00221 0.36993 2 O -0.48229 -0.00935 -0.67861 3 O 0.48132 -0.01057 -0.67777 4 O 0.00026 0.00437 0.01692 5 O -0.00500 -0.01770 0.52935 6 O 0.00846 0.02485 -0.08485 7 O -0.00747 0.02591 -0.08703 8 O 0.00328 -0.02094 -0.03897 9 O -0.00319 0.00111 -0.03825 10 O 0.01273 -0.00131 -0.00560 11 O -0.01134 -0.00629 -0.00460 12 O 0.00963 0.00634 -0.03413 13 O 0.00323 0.00506 -0.00907 14 O -0.00054 0.00568 -0.31407 15 O -0.00014 0.01803 0.36793 16 O -0.48742 0.00592 -0.67388 17 O 0.48723 0.00636 -0.67332 18 O 0.00099 0.01129 -0.03658 19 O -0.00419 0.03256 0.23471 20 O -0.05928 0.01220 -0.08305 21 O 0.05785 0.01200 -0.08368 22 O -0.00020 0.01906 0.03034 23 O 0.00252 0.02472 -0.02814 24 O -0.03553 -0.00075 0.00576 25 O 0.03808 -0.00375 0.00411 26 O -0.00402 -0.03241 0.00004 27 O 0.01506 0.00475 -0.03280 28 O -0.00379 0.00435 -0.03394 29 O -0.00189 -0.00022 -0.33665 30 O 0.00002 -0.00975 0.33200 31 O -0.46206 0.00676 -0.67576 32 O 0.46243 0.00596 -0.67575 33 O 0.00129 -0.00060 -0.02167 34 O -0.00781 0.03569 0.58072 35 O 0.02004 -0.01627 -0.09595 36 O -0.02006 -0.01724 -0.09880 37 O -0.00762 0.04256 -0.03757 38 O 0.00224 -0.01458 -0.02393 39 O 0.01156 0.01163 -0.00944 40 O -0.00781 0.01985 -0.00746 41 O 0.01568 0.02720 0.01844 42 O -0.02663 -0.00743 -0.01448 43 O 0.01754 -0.00881 -0.00890 44 O -0.00017 -0.00863 1.64037 45 O -0.00004 0.00090 1.63942 46 O 0.00050 0.00351 1.64158 47 Ru 0.00012 0.01494 1.63292 48 Ru 0.00097 0.00216 -2.52614 49 Ru -0.00075 -0.00948 0.25799 50 Ru -0.00126 0.00778 -0.34375 51 Ru -0.00049 -0.00131 -0.02292 52 Ru -0.00105 0.01597 0.01534 53 Ru -0.01790 0.00478 -0.00456 54 Ru -0.00054 -0.02800 0.00451 55 Ru 0.00029 0.00791 1.67809 56 Ru -0.00093 -0.00392 -2.50293 57 Ru 0.00103 -0.03705 0.39416 58 Ru 0.00510 0.03822 -0.26359 59 Ru 0.00066 -0.02897 0.00355 60 Ru 0.00278 0.00127 -0.02049 61 Ru -0.01428 0.00864 0.01294 62 Ru -0.00012 -0.02365 1.63473 63 Ru -0.00036 -0.00374 -2.52309 64 Ru -0.00041 0.05098 0.45671 65 Ru 0.00227 -0.04101 -0.27827 66 Ru -0.00456 0.01515 -0.02285 67 Ru 0.00020 -0.01886 -0.01750 68 O -0.01342 0.01220 0.01747 69 Ni 0.00308 0.00314 0.00038 70 Ni 0.00328 -0.00794 0.00070 71 O 0.00429 -0.00249 -0.00268 72 Ni -0.00450 0.00230 0.00064 73 H -0.00303 -0.00022 -0.00143 System changes: positions Initializing position-dependent things. Density initialized from wave functions H ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197064 0.001506 20.151670 ( 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 0.003987 0.109319 23.349157 ( 0.0000, 0.0000, 0.0000) 9 O 3.194201 0.005903 22.723955 ( 0.0000, 0.0000, 0.0000) 10 O 1.250002 1.570931 21.397283 ( 0.0000, 0.0000, 0.0000) 11 O 5.142088 1.570877 21.397932 ( 0.0000, 0.0000, 0.0000) 12 O 0.001556 0.095318 25.951856 ( 0.0000, 0.0000, 0.0000) 13 O 4.398942 1.487453 24.780058 ( 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 3.197164 3.117594 20.163942 ( 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 0.002384 3.073620 23.375237 ( 0.0000, 0.0000, 0.0000) 23 O 3.194292 3.106553 22.611803 ( 0.0000, 0.0000, 0.0000) 24 O 1.235245 4.668496 21.411162 ( 0.0000, 0.0000, 0.0000) 25 O 5.157674 4.667924 21.412856 ( 0.0000, 0.0000, 0.0000) 26 O -0.006118 3.053074 25.738717 ( 0.0000, 0.0000, 0.0000) 27 O 4.439057 4.668527 24.758930 ( 0.0000, 0.0000, 0.0000) 28 O 1.945584 4.680780 24.794635 ( 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 3.197217 6.227860 20.167710 ( 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 -0.001150 6.124872 23.395772 ( 0.0000, 0.0000, 0.0000) 38 O 3.195334 6.239154 22.596390 ( 0.0000, 0.0000, 0.0000) 39 O 1.237534 7.786978 21.444666 ( 0.0000, 0.0000, 0.0000) 40 O 5.154479 7.787873 21.447721 ( 0.0000, 0.0000, 0.0000) 41 O -0.070960 6.149428 26.059020 ( 0.0000, 0.0000, 0.0000) 42 O 4.414487 7.780181 24.768151 ( 0.0000, 0.0000, 0.0000) 43 O 1.978753 7.763430 24.783948 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001434 0.024033 21.437425 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195289 1.525615 21.460789 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202888 -0.053370 25.122505 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005743 1.449156 24.744841 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001323 3.116059 21.415946 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196126 4.668691 21.424280 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.007791 4.641478 24.670077 ( 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 -0.001463 6.228695 21.455005 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195918 7.824904 21.469304 ( 0.0000, 0.0000, 0.0000) 68 O 3.195675 -0.035426 26.798329 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.201108 6.211904 24.566085 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.197533 3.120924 24.571277 ( 0.0000, 0.0000, 1.1000) 71 O 2.003959 1.497555 24.783284 ( 0.0000, 0.0000, 0.0000) 72 Ni 0.001299 7.787407 24.755541 ( 0.0000, 0.0000, 1.1000) 73 H 0.731854 6.129514 26.612458 ( 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 06:38:05 -3.87 +inf -519.715665 2 1 +4.6242 iter: 2 06:39:00 -2.78 -2.30 -523.363621 4 1 +4.8994 iter: 3 06:39:56 -3.00 -1.78 -519.268739 3 1 +5.3479 iter: 4 06:40:51 -3.85 -3.13 -519.270349 2 1 +5.4742 iter: 5 06:41:46 -4.12 -3.32 -519.273308 2 1 +5.6696 iter: 6 06:42:41 -4.64 -3.65 -519.274774 2 1 +5.7303 iter: 7 06:43:36 -5.07 -3.60 -519.273231 2 1 +5.7005 iter: 8 06:44:31 -5.45 -3.88 -519.273573 2 1 +5.7249 iter: 9 06:45:26 -5.75 -4.03 -519.273823 2 1 +5.7276 iter: 10 06:46:22 -5.61 -4.09 -519.274613 2 1 +5.7282 iter: 11 06:47:17 -5.79 -4.25 -519.274528 2 1 +5.7113 iter: 12 06:48:12 -6.35 -4.12 -519.274826 2 1 +5.7180 Converged after 12 iterations. Dipole moment: (-55.991290, -57.266272, -0.145360) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.723983) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011337) 1 O ( 0.000000, 0.000000, 0.027798) 2 O ( 0.000000, 0.000000, -0.019587) 3 O ( 0.000000, 0.000000, -0.019612) 4 O ( 0.000000, 0.000000, -0.020041) 5 O ( 0.000000, 0.000000, 0.005872) 6 O ( 0.000000, 0.000000, -0.000833) 7 O ( 0.000000, 0.000000, -0.001041) 8 O ( 0.000000, 0.000000, 0.045080) 9 O ( 0.000000, 0.000000, -0.010240) 10 O ( 0.000000, 0.000000, -0.000998) 11 O ( 0.000000, 0.000000, -0.000922) 12 O ( 0.000000, 0.000000, 0.267638) 13 O ( 0.000000, 0.000000, 0.042835) 14 O ( 0.000000, 0.000000, -0.004955) 15 O ( 0.000000, 0.000000, 0.026858) 16 O ( 0.000000, 0.000000, -0.021701) 17 O ( 0.000000, 0.000000, -0.021802) 18 O ( 0.000000, 0.000000, -0.006136) 19 O ( 0.000000, 0.000000, 0.010614) 20 O ( 0.000000, 0.000000, -0.000949) 21 O ( 0.000000, 0.000000, -0.001218) 22 O ( 0.000000, 0.000000, -0.032584) 23 O ( 0.000000, 0.000000, 0.074549) 24 O ( 0.000000, 0.000000, -0.001602) 25 O ( 0.000000, 0.000000, -0.000998) 26 O ( 0.000000, 0.000000, 0.019756) 27 O ( 0.000000, 0.000000, 0.046232) 28 O ( 0.000000, 0.000000, 0.037027) 29 O ( 0.000000, 0.000000, -0.018599) 30 O ( 0.000000, 0.000000, 0.025875) 31 O ( 0.000000, 0.000000, -0.025077) 32 O ( 0.000000, 0.000000, -0.025118) 33 O ( 0.000000, 0.000000, -0.005599) 34 O ( 0.000000, 0.000000, 0.001794) 35 O ( 0.000000, 0.000000, -0.000627) 36 O ( 0.000000, 0.000000, -0.000792) 37 O ( 0.000000, 0.000000, 0.023620) 38 O ( 0.000000, 0.000000, 0.056711) 39 O ( 0.000000, 0.000000, 0.001822) 40 O ( 0.000000, 0.000000, 0.002532) 41 O ( 0.000000, 0.000000, 0.059442) 42 O ( 0.000000, 0.000000, 0.034197) 43 O ( 0.000000, 0.000000, 0.036858) 44 O ( 0.000000, 0.000000, 0.160683) 45 O ( 0.000000, 0.000000, 0.161407) 46 O ( 0.000000, 0.000000, 0.161475) 47 Ru ( 0.000000, 0.000000, -0.335155) 48 Ru ( 0.000000, 0.000000, 0.647389) 49 Ru ( 0.000000, 0.000000, -0.093461) 50 Ru ( 0.000000, 0.000000, 0.083950) 51 Ru ( 0.000000, 0.000000, -0.152245) 52 Ru ( 0.000000, 0.000000, 0.038659) 53 Ru ( 0.000000, 0.000000, -0.009081) 54 Ru ( 0.000000, 0.000000, 0.695539) 55 Ru ( 0.000000, 0.000000, -0.235455) 56 Ru ( 0.000000, 0.000000, 0.650959) 57 Ru ( 0.000000, 0.000000, -0.097247) 58 Ru ( 0.000000, 0.000000, 0.001818) 59 Ru ( 0.000000, 0.000000, -0.090321) 60 Ru ( 0.000000, 0.000000, -0.029095) 61 Ru ( 0.000000, 0.000000, -0.466374) 62 Ru ( 0.000000, 0.000000, -0.371773) 63 Ru ( 0.000000, 0.000000, 0.654100) 64 Ru ( 0.000000, 0.000000, -0.092842) 65 Ru ( 0.000000, 0.000000, 0.062122) 66 Ru ( 0.000000, 0.000000, 0.110515) 67 Ru ( 0.000000, 0.000000, -0.139591) 68 O ( 0.000000, 0.000000, -0.014010) 69 Ni ( 0.000000, 0.000000, 0.972311) 70 Ni ( 0.000000, 0.000000, 1.169261) 71 O ( 0.000000, 0.000000, 0.042629) 72 Ni ( 0.000000, 0.000000, 1.173926) 73 H ( 0.000000, 0.000000, -0.000760) Energy contributions relative to reference atoms: (reference = -2812553.509502) Kinetic: +390.288951 Potential: -543.774559 External: +0.000000 XC: -389.520030 Entropy (-ST): -0.361337 Local: +23.911481 -------------------------- Free energy: -519.455495 Extrapolated: -519.274826 Dipole-layer corrected work functions: 5.633422, 6.074432 eV Spin contamination: 2.749952 electrons Fermi level: -5.85393 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06742 0.32874 -5.82078 0.11336 0 338 -6.04449 0.32612 -5.77073 0.05308 0 339 -5.96659 0.30164 -5.70266 0.01543 0 340 -5.93241 0.27591 -5.70088 0.01491 1 337 -6.06277 0.32829 -5.80663 0.09323 1 338 -5.98293 0.30986 -5.74319 0.03281 1 339 -5.95748 0.29602 -5.69533 0.01341 1 340 -5.91936 0.26243 -5.62056 0.00310 No gap Forces in eV/Ang: 0 O 0.00095 0.00092 -0.32161 1 O 0.00028 0.00287 0.37839 2 O -0.48076 -0.01036 -0.68430 3 O 0.47984 -0.01155 -0.68350 4 O 0.00088 -0.00586 -0.00935 5 O -0.00528 -0.01706 0.55816 6 O 0.00686 0.02517 -0.08464 7 O -0.00588 0.02612 -0.08698 8 O -0.00327 -0.01503 0.02507 9 O -0.00306 0.00559 -0.00655 10 O -0.00775 0.00294 0.00217 11 O 0.00566 0.00048 0.00202 12 O 0.00361 0.01411 -0.01566 13 O 0.00450 -0.00150 0.00075 14 O -0.00051 0.00693 -0.30615 15 O -0.00021 0.01697 0.37997 16 O -0.48627 0.00752 -0.67996 17 O 0.48607 0.00798 -0.67942 18 O 0.00036 0.00217 -0.00235 19 O -0.00439 0.03256 0.22655 20 O -0.05890 0.01171 -0.08246 21 O 0.05749 0.01155 -0.08331 22 O -0.00368 0.00891 -0.01233 23 O 0.00079 -0.01133 -0.02547 24 O -0.00534 -0.00357 -0.00131 25 O 0.00494 -0.00132 -0.00206 26 O -0.00246 -0.00443 0.00540 27 O 0.03153 0.02559 -0.02335 28 O -0.01556 0.00474 -0.02091 29 O -0.00210 0.00006 -0.32964 30 O 0.00004 -0.00965 0.34379 31 O -0.46206 0.00616 -0.68202 32 O 0.46242 0.00533 -0.68207 33 O 0.00042 0.00487 0.00068 34 O -0.00800 0.03342 0.60626 35 O 0.01924 -0.01597 -0.09757 36 O -0.01929 -0.01688 -0.10044 37 O -0.00407 0.01910 -0.00560 38 O 0.00126 0.00349 -0.02347 39 O 0.00625 -0.00771 -0.01137 40 O -0.00564 -0.00714 -0.00766 41 O 0.00710 -0.00129 0.01593 42 O -0.02950 -0.02947 -0.00997 43 O 0.01471 0.00588 0.00307 44 O -0.00009 -0.00859 1.62162 45 O -0.00003 0.00087 1.62020 46 O 0.00049 0.00350 1.62227 47 Ru 0.00018 0.01462 1.63068 48 Ru 0.00091 0.00104 -2.52799 49 Ru -0.00069 -0.00896 0.25222 50 Ru -0.00147 0.00556 -0.34210 51 Ru -0.00257 -0.00582 -0.00206 52 Ru -0.00002 -0.00287 0.00562 53 Ru -0.00880 -0.01025 -0.01778 54 Ru -0.00596 -0.00719 0.00381 55 Ru 0.00024 0.00760 1.67692 56 Ru -0.00095 -0.00411 -2.50553 57 Ru 0.00112 -0.03778 0.39125 58 Ru 0.00522 0.03677 -0.25216 59 Ru 0.00028 0.00026 -0.00512 60 Ru 0.00025 -0.00264 0.00814 61 Ru -0.00512 -0.00473 -0.00859 62 Ru -0.00010 -0.02302 1.63162 63 Ru -0.00037 -0.00237 -2.52638 64 Ru -0.00052 0.05119 0.45155 65 Ru 0.00236 -0.03729 -0.27424 66 Ru 0.00031 -0.00515 0.00514 67 Ru -0.00119 0.00196 0.00273 68 O -0.00542 0.00963 0.01731 69 Ni 0.00177 0.00410 -0.00647 70 Ni 0.00169 -0.00251 -0.00404 71 O -0.00814 -0.03284 0.00737 72 Ni -0.00571 0.00250 -0.00637 73 H 0.00113 0.00157 0.00240 Writing to Ni-ABD24-OH1-re-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 27.654 27.652 0.0% | Symmetrize density: 0.002 0.002 0.0% | Forces: 1050.001 1050.001 1.4% || Hamiltonian: 43.317 0.023 0.0% | Atomic: 4.660 0.036 0.0% | XC Correction: 4.623 4.623 0.0% | Calculate atomic Hamiltonians: 0.516 0.516 0.0% | Communicate: 16.052 16.052 0.0% | Hartree integrate/restrict: 0.359 0.359 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 8.521 3.823 0.0% | Communicate bwd 0: 0.877 0.877 0.0% | Communicate bwd 1: 0.829 0.829 0.0% | Communicate fwd 0: 0.680 0.680 0.0% | Communicate fwd 1: 0.940 0.940 0.0% | fft: 0.609 0.609 0.0% | fft2: 0.763 0.763 0.0% | XC 3D grid: 13.151 13.151 0.0% | vbar: 0.036 0.036 0.0% | LCAO initialization: 11.203 0.766 0.0% | LCAO eigensolver: 2.447 0.003 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 1.819 1.819 0.0% | Orbital Layouts: 0.618 0.618 0.0% | Potential matrix: 0.001 0.001 0.0% | Sum over cells: 0.005 0.005 0.0% | LCAO to grid: 6.865 6.865 0.0% | Set positions (LCAO WFS): 1.126 0.906 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: 0.111 0.111 0.0% | Redistribute: 0.051 0.051 0.0% | SCF-cycle: 69431.664 5.663 0.0% | Davidson: 68013.343 12729.403 17.1% |------| Apply hamiltonian: 1621.601 1621.601 2.2% || Subspace diag: 10069.818 0.499 0.0% | calc_h_matrix: 4022.030 2669.417 3.6% || Apply hamiltonian: 1352.613 1352.613 1.8% || diagonalize: 521.254 521.254 0.7% | rotate_psi: 5526.034 5526.034 7.4% |--| calc. matrices: 28432.127 19073.915 25.7% |---------| Apply hamiltonian: 9358.212 9358.212 12.6% |----| diagonalize: 4264.683 4264.683 5.7% |-| rotate_psi: 10895.710 10895.710 14.7% |-----| Density: 175.506 0.029 0.0% | Atomic density matrices: 23.657 23.657 0.0% | Mix: 10.437 10.437 0.0% | Multipole moments: 0.618 0.618 0.0% | Pseudo density: 140.765 140.738 0.2% | Symmetrize density: 0.027 0.027 0.0% | Hamiltonian: 891.757 0.478 0.0% | Atomic: 96.057 0.778 0.0% | XC Correction: 95.278 95.278 0.1% | Calculate atomic Hamiltonians: 10.711 10.711 0.0% | Communicate: 330.633 330.633 0.4% | Hartree integrate/restrict: 7.551 7.551 0.0% | Poisson: 174.821 78.317 0.1% | Communicate bwd 0: 18.054 18.054 0.0% | Communicate bwd 1: 17.125 17.125 0.0% | Communicate fwd 0: 14.036 14.036 0.0% | Communicate fwd 1: 19.284 19.284 0.0% | fft: 12.549 12.549 0.0% | fft2: 15.455 15.455 0.0% | XC 3D grid: 270.789 270.789 0.4% | vbar: 0.718 0.718 0.0% | Orthonormalize: 345.395 0.038 0.0% | calc_s_matrix: 56.427 56.427 0.1% | inverse-cholesky: 165.496 165.496 0.2% | projections: 0.007 0.007 0.0% | rotate_psi_s: 123.427 123.427 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 3710.534 3710.534 5.0% |-| ------------------------------------------------------------------- Total: 74274.424 100.0% Memory usage: 720.74 MiB Date: Wed Sep 28 06:48:32 2022