___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node248.cluster Date: Thu Oct 20 02:42:17 2022 Arch: x86_64 Pid: 233855 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 80 Input parameters: convergence: {eigenstates: 1e-06} h: 0.2 kpts: [3 2 1] maxiter: 800 mixer: {backend: pulay, beta: 0.02, method: difference, nmaxold: 3, weight: 100.0} occupations: {name: fermi-dirac, width: 0.05} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} spinpol: True xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 Using partial waves for O as LCAO basis Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 Using partial waves for Ru as LCAO basis Ni-setup: name: Nickel id: 67af12844637c2bfa1919a3ee5b47106 Z: 28 valence: 16 core: 12 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ni.RPBE.gz compensation charges: gauss, rc=0.36, lmax=2 cutoffs: 2.14(filt), 1.98(core), valence states: energy radius 4s(2.00) -5.557 1.164 3p(6.00) -71.403 1.207 4p(0.00) -1.222 1.207 3d(8.00) -8.814 1.138 *s 21.654 1.164 *d 18.397 1.138 Using partial waves for Ni as LCAO basis Reference energy: -2810497.861378 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: 103.47 MiB Calculator: 227.88 MiB Density: 6.58 MiB Arrays: 2.10 MiB Localized functions: 3.90 MiB Mixer: 0.59 MiB Hamiltonian: 1.82 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.26 MiB Wavefunctions: 219.48 MiB Arrays psit_nG: 144.14 MiB Eigensolver: 74.30 MiB Projections: 0.50 MiB Projectors: 0.55 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 72 Number of atomic orbitals: 501 Number of bands in calculation: 410 Bands to converge: occupied states only Number of valence electrons: 672 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 410 bands from LCAO basis set ORu O O O Ni Ni O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196792 -0.000172 20.155921 ( 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 -0.004414 -0.000613 23.480607 ( 0.0000, 0.0000, 0.0000) 9 O 3.197081 0.001159 22.794400 ( 0.0000, 0.0000, 0.0000) 10 O 1.237615 1.534149 21.440655 ( 0.0000, 0.0000, 0.0000) 11 O 5.154453 1.533529 21.438723 ( 0.0000, 0.0000, 0.0000) 12 O 4.442510 1.592074 24.747788 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.195483 3.098590 20.173421 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.003606 3.143693 23.344349 ( 0.0000, 0.0000, 0.0000) 22 O 3.197223 3.100078 22.607662 ( 0.0000, 0.0000, 0.0000) 23 O 1.243741 4.662880 21.410526 ( 0.0000, 0.0000, 0.0000) 24 O 5.147423 4.663695 21.408826 ( 0.0000, 0.0000, 0.0000) 25 O -0.005616 3.125609 25.829957 ( 0.0000, 0.0000, 0.0000) 26 O 4.387548 4.662501 24.847998 ( 0.0000, 0.0000, 0.0000) 27 O 2.002851 4.662505 24.846435 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195181 6.227628 20.174360 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002039 6.183635 23.345446 ( 0.0000, 0.0000, 0.0000) 37 O 3.195461 6.224553 22.609988 ( 0.0000, 0.0000, 0.0000) 38 O 1.238189 7.792252 21.442110 ( 0.0000, 0.0000, 0.0000) 39 O 5.154247 7.792532 21.440612 ( 0.0000, 0.0000, 0.0000) 40 O -0.006609 6.201654 25.830925 ( 0.0000, 0.0000, 0.0000) 41 O 4.438368 7.735487 24.750572 ( 0.0000, 0.0000, 0.0000) 42 O 1.946184 7.733830 24.747444 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001704 0.000114 21.462627 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195995 1.516914 21.467775 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193144 0.000801 24.894859 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002289 1.722347 24.657141 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001970 3.094901 21.419166 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195322 4.663224 21.431488 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001757 6.231725 21.420216 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.195983 7.808034 21.468689 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.004302 7.605743 24.659178 ( 0.0000, 0.0000, 0.0000) 67 O 3.180669 0.015792 26.604958 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.193815 6.150044 24.568904 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195428 3.175732 24.564819 ( 0.0000, 0.0000, 1.1000) 70 O 1.946060 1.597377 24.734924 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003494 4.663423 24.672070 ( 0.0000, 0.0000, 1.1000) 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 02:43:29 +0.74 +inf -635.755013 4 1 +0.1561 iter: 2 02:44:22 -0.30 -1.00 -610.134432 37 1 +0.4794 iter: 3 02:45:16 -0.39 -1.03 -732.987993 35 1 +0.0941 iter: 4 02:46:09 -0.73 -0.95 -560.663905 35 1 +0.3595 iter: 5 02:47:03 -0.62 -1.14 -530.081470 37 1 +0.2840 iter: 6 02:47:56 -0.93 -1.27 -552.864193 38 1 +0.9236 iter: 7 02:48:49 -1.01 -1.20 -532.797785 4 1 +0.1238 iter: 8 02:49:43 -1.28 -1.26 -514.287320 36 1 +0.1546 iter: 9 02:50:36 -1.58 -1.42 -514.648954 4 1 +0.2299 iter: 10 02:51:30 -2.48 -1.42 -510.657685 4 1 +0.0972 iter: 11 02:52:23 -2.16 -1.46 -508.891607 4 1 +0.2013 iter: 12 02:53:20 -2.35 -1.51 -508.340312 3 1 +0.1160 iter: 13 02:54:19 -2.05 -1.53 -507.643310 4 1 +0.1924 iter: 14 02:55:18 -2.30 -1.58 -507.150473 3 1 +0.1483 iter: 15 02:56:16 -2.33 -1.61 -507.199741 3 1 +0.2140 iter: 16 02:57:15 -2.52 -1.64 -507.123409 3 1 +0.1790 iter: 17 02:58:15 -2.57 -1.68 -507.276292 3 1 +0.2503 iter: 18 02:59:14 -2.53 -1.74 -507.539044 4 1 +0.1801 iter: 19 03:00:13 -2.59 -1.81 -507.686250 3 1 +0.2692 iter: 20 03:01:13 -2.71 -1.89 -508.047967 4 1 +0.1697 iter: 21 03:02:12 -2.73 -1.95 -507.943672 3 1 +0.2934 iter: 22 03:03:11 -2.81 -2.05 -508.180130 4 1 +0.1897 iter: 23 03:04:10 -2.86 -2.03 -507.922820 3 1 +0.3318 iter: 24 03:05:09 -2.98 -2.05 -507.908513 3 1 +0.2508 iter: 25 03:06:07 -3.00 -2.03 -507.700620 3 1 +0.3817 iter: 26 03:07:06 -3.02 -2.03 -507.607207 3 1 +0.3188 iter: 27 03:08:06 -3.22 -2.05 -507.536546 2 1 +0.3434 iter: 28 03:09:05 -3.23 -2.04 -507.429247 3 1 +0.4354 iter: 29 03:10:04 -3.42 -2.07 -507.372062 3 1 +0.6082 iter: 30 03:11:03 -3.43 -2.08 -507.294856 3 1 +0.0519 iter: 31 03:12:02 -3.44 -2.10 -507.245196 3 1 -0.1249 iter: 32 03:13:02 -3.61 -2.11 -507.221281 3 1 -0.1680 iter: 33 03:14:00 -3.44 -2.13 -507.152774 3 1 -0.2259 iter: 34 03:14:59 -3.50 -2.17 -507.128780 3 1 -0.1758 iter: 35 03:15:58 -3.43 -2.20 -507.098154 4 1 -0.1501 iter: 36 03:16:57 -3.43 -2.24 -507.088727 3 1 -0.2352 iter: 37 03:17:56 -3.53 -2.28 -507.086483 4 1 -0.0036 iter: 38 03:18:55 -3.35 -2.32 -507.093429 4 1 +0.0207 iter: 39 03:19:54 -3.50 -2.38 -507.125847 3 1 +0.0522 iter: 40 03:20:53 -3.65 -2.38 -507.138755 3 1 -0.0014 iter: 41 03:21:53 -3.79 -2.41 -507.155626 3 1 -0.0099 iter: 42 03:22:52 -3.82 -2.42 -507.173588 3 1 +0.0111 iter: 43 03:23:51 -3.92 -2.44 -507.194343 3 1 +0.0351 iter: 44 03:24:50 -4.14 -2.44 -507.193691 3 1 +0.0171 iter: 45 03:25:49 -4.30 -2.45 -507.196634 3 1 +0.0281 iter: 46 03:26:48 -4.17 -2.46 -507.191288 3 1 +0.0513 iter: 47 03:27:47 -4.18 -2.48 -507.189060 3 1 +0.0146 iter: 48 03:28:46 -4.24 -2.48 -507.180336 3 1 +0.0033 iter: 49 03:29:45 -4.38 -2.49 -507.164973 3 1 +0.0158 iter: 50 03:30:45 -4.08 -2.51 -507.148189 3 1 +0.0417 iter: 51 03:31:44 -4.05 -2.53 -507.132055 3 1 +0.0024 iter: 52 03:32:43 -4.11 -2.54 -507.122589 3 1 -0.0140 iter: 53 03:33:42 -4.29 -2.55 -507.105097 3 1 +0.0002 iter: 54 03:34:41 -4.04 -2.58 -507.090538 3 1 +0.0243 iter: 55 03:35:40 -4.04 -2.60 -507.078376 3 1 -0.0133 iter: 56 03:36:38 -4.18 -2.62 -507.077431 3 1 -0.0193 iter: 57 03:37:38 -4.31 -2.61 -507.065655 3 1 -0.0039 iter: 58 03:38:37 -4.39 -2.65 -507.063697 3 1 +0.0112 iter: 59 03:39:36 -4.21 -2.66 -507.058463 3 1 -0.0224 iter: 60 03:40:35 -4.37 -2.68 -507.064649 3 1 -0.0187 iter: 61 03:41:34 -4.62 -2.67 -507.056121 3 1 -0.0232 iter: 62 03:42:33 -4.78 -2.70 -507.058180 3 1 -0.0233 iter: 63 03:43:32 -4.62 -2.70 -507.057718 3 1 -0.0197 iter: 64 03:44:31 -4.61 -2.72 -507.062776 3 1 -0.0091 iter: 65 03:45:30 -4.92 -2.72 -507.058332 3 1 -0.0144 iter: 66 03:46:29 -4.99 -2.73 -507.062372 2 1 -0.0106 iter: 67 03:47:27 -4.83 -2.74 -507.062181 3 1 -0.0201 iter: 68 03:48:26 -4.85 -2.76 -507.067235 2 1 -0.0153 iter: 69 03:49:25 -4.92 -2.76 -507.062339 3 1 -0.0123 iter: 70 03:50:24 -5.13 -2.77 -507.063022 3 1 -0.0090 iter: 71 03:51:24 -4.82 -2.79 -507.061535 3 1 -0.0179 iter: 72 03:52:23 -4.75 -2.80 -507.061958 3 1 -0.0321 iter: 73 03:53:23 -4.91 -2.81 -507.060033 3 1 -0.0274 iter: 74 03:54:22 -5.01 -2.80 -507.058916 3 1 -0.0251 iter: 75 03:55:21 -4.75 -2.84 -507.056120 3 1 -0.0275 iter: 76 03:56:20 -4.79 -2.85 -507.054966 3 1 -0.0287 iter: 77 03:57:19 -4.81 -2.87 -507.053235 3 1 -0.0266 iter: 78 03:58:18 -5.05 -2.86 -507.051998 3 1 -0.0241 iter: 79 03:59:17 -5.02 -2.90 -507.049995 3 1 -0.0275 iter: 80 04:00:16 -4.80 -2.91 -507.048832 3 1 -0.0275 iter: 81 04:01:16 -4.95 -2.94 -507.048577 3 1 -0.0257 iter: 82 04:02:15 -5.16 -2.94 -507.048271 3 1 -0.0226 iter: 83 04:03:15 -5.25 -2.97 -507.047133 3 1 -0.0275 iter: 84 04:04:14 -5.06 -2.99 -507.047017 3 1 -0.0247 iter: 85 04:05:13 -5.06 -3.02 -507.047046 2 1 -0.0191 iter: 86 04:06:13 -5.38 -3.02 -507.047543 2 1 -0.0167 iter: 87 04:07:12 -5.42 -3.04 -507.047139 2 1 -0.0219 iter: 88 04:08:11 -5.16 -3.06 -507.047551 2 1 -0.0296 iter: 89 04:09:11 -5.19 -3.09 -507.048065 2 1 -0.0260 iter: 90 04:10:10 -5.32 -3.09 -507.049417 2 1 -0.0225 iter: 91 04:11:09 -5.49 -3.10 -507.048642 2 1 -0.0307 iter: 92 04:12:07 -5.26 -3.13 -507.049271 2 1 -0.0247 iter: 93 04:13:07 -5.22 -3.14 -507.049334 2 1 -0.0247 iter: 94 04:14:06 -5.40 -3.15 -507.050569 2 1 -0.0240 iter: 95 04:15:05 -5.64 -3.14 -507.049536 2 1 -0.0260 iter: 96 04:16:04 -5.37 -3.16 -507.049722 2 1 -0.0274 iter: 97 04:17:03 -5.38 -3.17 -507.049242 2 1 -0.0219 iter: 98 04:18:02 -5.54 -3.18 -507.050339 2 1 -0.0232 iter: 99 04:19:02 -5.71 -3.15 -507.048799 2 1 -0.0140 iter: 100 04:20:01 -5.64 -3.19 -507.048661 2 1 -0.0171 iter: 101 04:21:00 -5.49 -3.19 -507.047831 2 1 -0.0144 iter: 102 04:21:59 -5.62 -3.22 -507.048320 2 1 -0.0206 iter: 103 04:22:59 -5.83 -3.20 -507.046946 2 1 -0.0202 iter: 104 04:23:58 -5.77 -3.24 -507.046718 2 1 -0.0207 iter: 105 04:24:57 -5.64 -3.26 -507.046052 2 1 -0.0204 iter: 106 04:25:56 -5.70 -3.28 -507.046352 2 1 -0.0199 iter: 107 04:26:55 -5.88 -3.28 -507.045328 2 1 -0.0192 iter: 108 04:27:54 -5.90 -3.31 -507.045263 2 1 -0.0166 iter: 109 04:28:54 -5.70 -3.32 -507.044767 2 1 -0.0087 iter: 110 04:29:53 -5.78 -3.34 -507.045001 2 1 -0.0121 iter: 111 04:30:52 -5.93 -3.34 -507.044190 2 1 -0.0083 iter: 112 04:31:52 -5.98 -3.36 -507.044218 2 1 -0.0086 iter: 113 04:32:51 -5.80 -3.38 -507.043877 2 1 -0.0053 iter: 114 04:33:50 -5.85 -3.40 -507.044062 2 1 -0.0166 iter: 115 04:34:49 -5.99 -3.41 -507.043557 2 1 -0.0176 iter: 116 04:35:48 -6.11 -3.43 -507.043665 2 1 -0.0203 iter: 117 04:36:47 -5.93 -3.45 -507.043398 2 1 -0.0176 iter: 118 04:37:47 -6.00 -3.47 -507.043547 2 1 -0.0165 iter: 119 04:38:46 -6.17 -3.49 -507.043213 2 1 -0.0183 iter: 120 04:39:45 -6.20 -3.49 -507.043329 2 1 -0.0161 iter: 121 04:40:45 -6.15 -3.51 -507.043162 2 1 -0.0131 iter: 122 04:41:44 -6.16 -3.51 -507.043301 2 1 -0.0061 iter: 123 04:42:44 -6.30 -3.52 -507.043105 2 1 -0.0166 iter: 124 04:43:43 -6.35 -3.51 -507.043254 2 1 -0.0137 iter: 125 04:44:42 -6.28 -3.53 -507.043154 2 1 -0.0093 iter: 126 04:45:41 -6.32 -3.53 -507.043303 2 1 -0.0106 iter: 127 04:46:40 -6.41 -3.54 -507.043171 2 1 -0.0031 iter: 128 04:47:40 -6.44 -3.53 -507.043337 2 1 -0.0143 iter: 129 04:48:39 -6.40 -3.55 -507.043288 2 1 -0.0146 iter: 130 04:49:38 -6.39 -3.56 -507.043478 2 1 -0.0167 iter: 131 04:50:37 -6.47 -3.57 -507.043372 2 1 -0.0137 iter: 132 04:51:36 -6.52 -3.58 -507.043590 2 1 -0.0127 iter: 133 04:52:35 -6.44 -3.59 -507.043565 2 1 -0.0146 iter: 134 04:53:34 -6.42 -3.61 -507.043804 2 1 -0.0120 iter: 135 04:54:34 -6.50 -3.62 -507.043675 2 1 -0.0107 iter: 136 04:55:33 -6.63 -3.63 -507.043898 2 1 -0.0086 iter: 137 04:56:32 -6.50 -3.65 -507.043887 2 1 -0.0227 iter: 138 04:57:31 -6.50 -3.67 -507.044112 2 1 -0.0172 iter: 139 04:58:31 -6.62 -3.68 -507.043945 2 1 -0.0129 iter: 140 04:59:30 -6.80 -3.70 -507.044128 2 1 -0.0132 iter: 141 05:00:29 -6.66 -3.71 -507.044112 2 1 -0.0057 iter: 142 05:01:28 -6.67 -3.74 -507.044264 2 1 -0.0217 iter: 143 05:02:27 -6.88 -3.75 -507.044062 2 1 -0.0199 iter: 144 05:03:26 -6.97 -3.77 -507.044197 2 1 -0.0236 iter: 145 05:04:25 -6.84 -3.78 -507.044155 2 1 -0.0239 iter: 146 05:05:25 -6.83 -3.80 -507.044236 2 1 -0.0229 iter: 147 05:06:24 -7.01 -3.80 -507.044037 2 1 -0.0224 iter: 148 05:07:23 -7.11 -3.82 -507.044118 2 1 -0.0183 iter: 149 05:08:23 -6.93 -3.83 -507.044045 2 1 -0.0194 iter: 150 05:09:22 -6.90 -3.84 -507.044070 2 1 -0.0183 iter: 151 05:10:22 -7.10 -3.84 -507.043877 2 1 -0.0208 iter: 152 05:11:21 -7.16 -3.85 -507.043953 2 1 -0.0211 iter: 153 05:12:20 -6.97 -3.86 -507.043855 2 1 -0.0225 iter: 154 05:13:19 -6.93 -3.87 -507.043846 2 1 -0.0221 iter: 155 05:14:18 -7.00 -3.87 -507.043663 2 1 -0.0238 iter: 156 05:15:17 -7.17 -3.87 -507.043744 2 1 -0.0216 iter: 157 05:16:16 -7.07 -3.89 -507.043628 2 1 -0.0224 iter: 158 05:17:15 -6.94 -3.91 -507.043599 2 1 -0.0198 iter: 159 05:18:15 -6.99 -3.92 -507.043450 2 1 -0.0183 iter: 160 05:19:14 -7.22 -3.91 -507.043565 2 1 -0.0157 iter: 161 05:20:13 -7.31 -3.94 -507.043464 2 1 -0.0190 iter: 162 05:21:13 -7.09 -3.95 -507.043434 2 1 -0.0188 iter: 163 05:22:12 -7.11 -3.97 -507.043329 2 1 -0.0189 iter: 164 05:23:11 -7.50 -3.96 -507.043458 2 1 -0.0185 iter: 165 05:24:10 -7.48 -3.98 -507.043362 2 1 -0.0174 iter: 166 05:25:09 -7.23 -4.00 -507.043344 2 1 -0.0151 iter: 167 05:26:08 -7.30 -4.01 -507.043274 2 1 -0.0156 Converged after 167 iterations. Dipole moment: (-54.685172, -45.754941, -0.202145) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.016498) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000294) 1 O ( 0.000000, 0.000000, -0.000096) 2 O ( 0.000000, 0.000000, -0.000159) 3 O ( 0.000000, 0.000000, -0.000159) 4 O ( 0.000000, 0.000000, 0.000310) 5 O ( 0.000000, 0.000000, 0.000119) 6 O ( 0.000000, 0.000000, -0.000046) 7 O ( 0.000000, 0.000000, -0.000046) 8 O ( 0.000000, 0.000000, -0.000050) 9 O ( 0.000000, 0.000000, 0.000096) 10 O ( 0.000000, 0.000000, -0.000064) 11 O ( 0.000000, 0.000000, -0.000066) 12 O ( 0.000000, 0.000000, -0.000236) 13 O ( 0.000000, 0.000000, -0.000218) 14 O ( 0.000000, 0.000000, -0.000089) 15 O ( 0.000000, 0.000000, -0.000170) 16 O ( 0.000000, 0.000000, -0.000170) 17 O ( 0.000000, 0.000000, 0.000102) 18 O ( 0.000000, 0.000000, 0.000147) 19 O ( 0.000000, 0.000000, -0.000037) 20 O ( 0.000000, 0.000000, -0.000036) 21 O ( 0.000000, 0.000000, -0.000866) 22 O ( 0.000000, 0.000000, 0.001141) 23 O ( 0.000000, 0.000000, -0.000077) 24 O ( 0.000000, 0.000000, -0.000077) 25 O ( 0.000000, 0.000000, 0.000444) 26 O ( 0.000000, 0.000000, -0.001300) 27 O ( 0.000000, 0.000000, -0.001307) 28 O ( 0.000000, 0.000000, -0.000209) 29 O ( 0.000000, 0.000000, -0.000089) 30 O ( 0.000000, 0.000000, -0.000154) 31 O ( 0.000000, 0.000000, -0.000154) 32 O ( 0.000000, 0.000000, 0.000101) 33 O ( 0.000000, 0.000000, 0.000147) 34 O ( 0.000000, 0.000000, -0.000046) 35 O ( 0.000000, 0.000000, -0.000045) 36 O ( 0.000000, 0.000000, -0.000857) 37 O ( 0.000000, 0.000000, 0.001153) 38 O ( 0.000000, 0.000000, -0.000065) 39 O ( 0.000000, 0.000000, -0.000065) 40 O ( 0.000000, 0.000000, 0.000458) 41 O ( 0.000000, 0.000000, -0.000225) 42 O ( 0.000000, 0.000000, -0.000230) 43 O ( 0.000000, 0.000000, -0.000156) 44 O ( 0.000000, 0.000000, -0.000049) 45 O ( 0.000000, 0.000000, -0.000045) 46 Ru ( 0.000000, 0.000000, -0.002010) 47 Ru ( 0.000000, 0.000000, -0.000111) 48 Ru ( 0.000000, 0.000000, -0.001888) 49 Ru ( 0.000000, 0.000000, 0.000127) 50 Ru ( 0.000000, 0.000000, -0.004083) 51 Ru ( 0.000000, 0.000000, 0.005267) 52 Ru ( 0.000000, 0.000000, -0.000872) 53 Ru ( 0.000000, 0.000000, -0.001203) 54 Ru ( 0.000000, 0.000000, -0.002284) 55 Ru ( 0.000000, 0.000000, -0.000417) 56 Ru ( 0.000000, 0.000000, -0.000206) 57 Ru ( 0.000000, 0.000000, -0.000352) 58 Ru ( 0.000000, 0.000000, 0.000481) 59 Ru ( 0.000000, 0.000000, -0.002044) 60 Ru ( 0.000000, 0.000000, -0.002148) 61 Ru ( 0.000000, 0.000000, -0.000096) 62 Ru ( 0.000000, 0.000000, -0.000215) 63 Ru ( 0.000000, 0.000000, 0.000150) 64 Ru ( 0.000000, 0.000000, 0.000423) 65 Ru ( 0.000000, 0.000000, 0.005347) 66 Ru ( 0.000000, 0.000000, -0.001023) 67 O ( 0.000000, 0.000000, -0.000464) 68 Ni ( 0.000000, 0.000000, 0.001817) 69 Ni ( 0.000000, 0.000000, 0.001929) 70 O ( 0.000000, 0.000000, -0.000237) 71 Ni ( 0.000000, 0.000000, -0.007362) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +369.063606 Potential: -521.207281 External: +0.000000 XC: -377.845430 Entropy (-ST): -0.480126 Local: +23.185893 -------------------------- Free energy: -507.283337 Extrapolated: -507.043274 Dipole-layer corrected work functions: 5.705413, 6.318703 eV Spin contamination: 0.030515 electrons Fermi level: -6.01206 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.04867 0.22510 -6.04809 0.22425 0 335 -6.04682 0.22238 -6.04366 0.21765 0 336 -5.99949 0.14584 -5.99950 0.14585 0 337 -5.93515 0.05894 -5.93557 0.05934 1 334 -6.05326 0.23170 -6.05405 0.23281 1 335 -6.04020 0.21237 -6.04109 0.21374 1 336 -5.99887 0.14481 -6.00027 0.14711 1 337 -5.96604 0.09497 -5.96690 0.09614 Gap: 0.040 eV Transition (v -> c): (s=0, k=2, n=335, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=336, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00024 -0.00009 -0.33557 1 O 0.00031 0.00010 0.48859 2 O -0.45564 0.00744 -0.69609 3 O 0.45573 0.00762 -0.69591 4 O 0.00166 -0.00445 0.07760 5 O -0.00052 -0.00257 0.50585 6 O -0.00037 0.01121 -0.06105 7 O -0.00007 0.01007 -0.06420 8 O 0.00260 -0.00098 0.03892 9 O 0.00151 -0.00342 -0.00901 10 O -0.03227 -0.01073 0.00502 11 O 0.02624 -0.00796 0.00306 12 O -0.04044 0.00914 -0.00310 13 O -0.00010 -0.01883 -0.34705 14 O 0.00110 0.00337 0.54064 15 O -0.43956 0.00006 -0.70573 16 O 0.44011 -0.00007 -0.70536 17 O 0.00187 -0.02543 -0.02338 18 O -0.00281 0.00640 0.39187 19 O -0.05508 0.00009 -0.00733 20 O 0.05390 -0.00006 -0.01205 21 O 0.00005 0.08784 0.00117 22 O 0.00195 -0.01560 0.02125 23 O -0.01611 0.00054 -0.01933 24 O 0.01199 0.00023 -0.01352 25 O -0.00445 0.15241 0.00186 26 O -0.10548 0.00381 0.14369 27 O 0.09907 0.00324 0.14632 28 O -0.00018 0.01910 -0.34669 29 O 0.00108 -0.00314 0.54246 30 O -0.45556 -0.00755 -0.69633 31 O 0.45575 -0.00760 -0.69601 32 O 0.00216 0.02613 -0.02782 33 O -0.00189 -0.00344 0.40012 34 O -0.00042 -0.01185 -0.06057 35 O -0.00039 -0.01052 -0.06426 36 O -0.00491 -0.08668 0.00210 37 O 0.00342 0.03179 0.01953 38 O -0.03628 0.01529 0.00014 39 O 0.02890 0.01271 -0.00047 40 O -0.00762 -0.15739 -0.00843 41 O -0.04066 -0.00074 0.00894 42 O 0.04173 0.00131 0.00263 43 O 0.00023 -0.00047 1.42146 44 O 0.00045 -0.00931 1.38623 45 O 0.00014 0.00951 1.38654 46 Ru 0.00006 0.00014 1.69112 47 Ru -0.00094 0.05364 -2.38540 48 Ru -0.00071 -0.00091 0.15563 49 Ru 0.00075 -0.08652 -0.30692 50 Ru 0.00253 -0.00696 -0.00329 51 Ru -0.00103 0.08950 0.05489 52 Ru -0.00420 -0.00675 0.00507 53 Ru -0.00914 0.00067 0.03331 54 Ru 0.00008 -0.02829 1.70592 55 Ru -0.00175 -0.00080 -2.34109 56 Ru -0.00364 -0.01193 0.27723 57 Ru 0.00202 0.00137 -0.38941 58 Ru 0.00074 0.08026 -0.00977 59 Ru 0.00326 -0.01042 -0.00371 60 Ru 0.00012 0.02828 1.70589 61 Ru -0.00084 -0.05284 -2.38552 62 Ru -0.00368 0.01358 0.28097 63 Ru 0.00108 0.08526 -0.30617 64 Ru 0.00167 -0.07888 -0.00569 65 Ru -0.00096 -0.07998 0.05820 66 Ru 0.00176 0.00710 0.02767 67 O -0.00477 -0.00206 -0.05912 68 Ni 0.00050 0.03038 -0.12967 69 Ni -0.00176 -0.02710 -0.12550 70 O 0.03864 -0.00191 0.00995 71 Ni -0.00199 0.00834 -0.10740 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196815 -0.000235 20.157030 ( 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 -0.004377 -0.000627 23.481163 ( 0.0000, 0.0000, 0.0000) 9 O 3.197102 0.001111 22.794271 ( 0.0000, 0.0000, 0.0000) 10 O 1.237154 1.533996 21.440727 ( 0.0000, 0.0000, 0.0000) 11 O 5.154828 1.533415 21.438767 ( 0.0000, 0.0000, 0.0000) 12 O 4.441932 1.592205 24.747744 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.195510 3.098227 20.173088 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.003606 3.144948 23.344366 ( 0.0000, 0.0000, 0.0000) 22 O 3.197251 3.099855 22.607965 ( 0.0000, 0.0000, 0.0000) 23 O 1.243511 4.662888 21.410250 ( 0.0000, 0.0000, 0.0000) 24 O 5.147594 4.663698 21.408633 ( 0.0000, 0.0000, 0.0000) 25 O -0.005679 3.127786 25.829983 ( 0.0000, 0.0000, 0.0000) 26 O 4.386041 4.662556 24.850050 ( 0.0000, 0.0000, 0.0000) 27 O 2.004267 4.662552 24.848526 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195212 6.228002 20.173963 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002109 6.182397 23.345476 ( 0.0000, 0.0000, 0.0000) 37 O 3.195510 6.225007 22.610267 ( 0.0000, 0.0000, 0.0000) 38 O 1.237671 7.792471 21.442112 ( 0.0000, 0.0000, 0.0000) 39 O 5.154660 7.792714 21.440606 ( 0.0000, 0.0000, 0.0000) 40 O -0.006718 6.199405 25.830805 ( 0.0000, 0.0000, 0.0000) 41 O 4.437787 7.735477 24.750699 ( 0.0000, 0.0000, 0.0000) 42 O 1.946780 7.733849 24.747481 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001667 0.000014 21.462580 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195981 1.518193 21.468559 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193084 0.000705 24.894931 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002419 1.722356 24.657617 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001959 3.096047 21.419026 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195369 4.663075 21.431435 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001733 6.230598 21.420135 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.195969 7.806891 21.469520 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.004276 7.605844 24.659573 ( 0.0000, 0.0000, 0.0000) 67 O 3.180601 0.015762 26.604113 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.193822 6.150478 24.567051 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195403 3.175345 24.563026 ( 0.0000, 0.0000, 1.1000) 70 O 1.946612 1.597350 24.735066 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003523 4.663542 24.670536 ( 0.0000, 0.0000, 1.1000) 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 05:28:30 -3.41 +inf -508.062386 3 1 -0.0098 iter: 2 05:29:29 -2.41 -2.14 -520.724719 4 1 -0.0053 iter: 3 05:30:29 -2.59 -1.52 -507.120057 3 1 -0.0042 iter: 4 05:31:28 -3.65 -2.76 -507.063013 3 1 -0.0012 iter: 5 05:32:27 -4.34 -3.16 -507.050845 2 1 +0.0020 iter: 6 05:33:27 -4.81 -3.51 -507.048185 3 1 -0.0025 iter: 7 05:34:26 -5.26 -3.59 -507.047744 2 1 +0.0025 iter: 8 05:35:25 -5.20 -3.65 -507.049243 2 1 +0.0025 iter: 9 05:36:25 -5.89 -3.57 -507.046983 2 1 +0.0075 iter: 10 05:37:24 -5.96 -3.78 -507.047154 2 1 -0.0074 iter: 11 05:38:24 -6.46 -3.99 -507.047030 2 1 -0.0116 iter: 12 05:39:24 -6.57 -4.04 -507.047032 2 1 -0.0114 Converged after 12 iterations. Dipole moment: (-54.668420, -45.731685, -0.204407) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.011393) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000177) 1 O ( 0.000000, 0.000000, -0.000091) 2 O ( 0.000000, 0.000000, -0.000106) 3 O ( 0.000000, 0.000000, -0.000106) 4 O ( 0.000000, 0.000000, 0.000191) 5 O ( 0.000000, 0.000000, 0.000099) 6 O ( 0.000000, 0.000000, -0.000031) 7 O ( 0.000000, 0.000000, -0.000031) 8 O ( 0.000000, 0.000000, -0.000070) 9 O ( 0.000000, 0.000000, 0.000097) 10 O ( 0.000000, 0.000000, -0.000067) 11 O ( 0.000000, 0.000000, -0.000067) 12 O ( 0.000000, 0.000000, -0.000119) 13 O ( 0.000000, 0.000000, -0.000165) 14 O ( 0.000000, 0.000000, -0.000085) 15 O ( 0.000000, 0.000000, -0.000117) 16 O ( 0.000000, 0.000000, -0.000117) 17 O ( 0.000000, 0.000000, 0.000069) 18 O ( 0.000000, 0.000000, 0.000089) 19 O ( 0.000000, 0.000000, -0.000029) 20 O ( 0.000000, 0.000000, -0.000028) 21 O ( 0.000000, 0.000000, -0.000566) 22 O ( 0.000000, 0.000000, 0.000647) 23 O ( 0.000000, 0.000000, -0.000044) 24 O ( 0.000000, 0.000000, -0.000045) 25 O ( 0.000000, 0.000000, 0.000618) 26 O ( 0.000000, 0.000000, -0.000855) 27 O ( 0.000000, 0.000000, -0.000858) 28 O ( 0.000000, 0.000000, -0.000159) 29 O ( 0.000000, 0.000000, -0.000086) 30 O ( 0.000000, 0.000000, -0.000103) 31 O ( 0.000000, 0.000000, -0.000103) 32 O ( 0.000000, 0.000000, 0.000069) 33 O ( 0.000000, 0.000000, 0.000089) 34 O ( 0.000000, 0.000000, -0.000031) 35 O ( 0.000000, 0.000000, -0.000030) 36 O ( 0.000000, 0.000000, -0.000560) 37 O ( 0.000000, 0.000000, 0.000649) 38 O ( 0.000000, 0.000000, -0.000067) 39 O ( 0.000000, 0.000000, -0.000067) 40 O ( 0.000000, 0.000000, 0.000638) 41 O ( 0.000000, 0.000000, -0.000112) 42 O ( 0.000000, 0.000000, -0.000115) 43 O ( 0.000000, 0.000000, -0.000122) 44 O ( 0.000000, 0.000000, -0.000080) 45 O ( 0.000000, 0.000000, -0.000077) 46 Ru ( 0.000000, 0.000000, -0.001332) 47 Ru ( 0.000000, 0.000000, -0.000178) 48 Ru ( 0.000000, 0.000000, -0.001317) 49 Ru ( 0.000000, 0.000000, 0.000252) 50 Ru ( 0.000000, 0.000000, -0.003967) 51 Ru ( 0.000000, 0.000000, 0.003533) 52 Ru ( 0.000000, 0.000000, -0.000553) 53 Ru ( 0.000000, 0.000000, 0.000274) 54 Ru ( 0.000000, 0.000000, -0.001643) 55 Ru ( 0.000000, 0.000000, -0.000527) 56 Ru ( 0.000000, 0.000000, -0.000166) 57 Ru ( 0.000000, 0.000000, -0.000337) 58 Ru ( 0.000000, 0.000000, 0.000540) 59 Ru ( 0.000000, 0.000000, -0.001654) 60 Ru ( 0.000000, 0.000000, -0.001548) 61 Ru ( 0.000000, 0.000000, -0.000167) 62 Ru ( 0.000000, 0.000000, -0.000177) 63 Ru ( 0.000000, 0.000000, 0.000272) 64 Ru ( 0.000000, 0.000000, 0.000492) 65 Ru ( 0.000000, 0.000000, 0.003594) 66 Ru ( 0.000000, 0.000000, 0.000424) 67 O ( 0.000000, 0.000000, -0.000317) 68 Ni ( 0.000000, 0.000000, 0.000985) 69 Ni ( 0.000000, 0.000000, 0.001096) 70 O ( 0.000000, 0.000000, -0.000121) 71 Ni ( 0.000000, 0.000000, -0.005862) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +372.955795 Potential: -524.923861 External: +0.000000 XC: -378.027811 Entropy (-ST): -0.478587 Local: +23.188139 -------------------------- Free energy: -507.286326 Extrapolated: -507.047032 Dipole-layer corrected work functions: 5.701665, 6.321820 eV Spin contamination: 0.021888 electrons Fermi level: -6.01174 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.04684 0.22287 -6.04724 0.22347 0 335 -6.04661 0.22254 -6.04414 0.21885 0 336 -5.99815 0.14415 -5.99808 0.14404 0 337 -5.93501 0.05911 -5.93526 0.05935 1 334 -6.05305 0.23185 -6.05355 0.23255 1 335 -6.03998 0.21252 -6.04060 0.21346 1 336 -5.99972 0.14673 -6.00065 0.14825 1 337 -5.96505 0.09405 -5.96553 0.09470 Gap: 0.039 eV Transition (v -> c): (s=0, k=1, n=335, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=336, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00019 -0.00003 -0.35087 1 O 0.00027 0.00006 0.51953 2 O -0.46326 0.00758 -0.68005 3 O 0.46334 0.00775 -0.67987 4 O 0.00148 -0.00612 0.07126 5 O -0.00055 -0.00278 0.52117 6 O 0.02486 0.01036 -0.05324 7 O -0.02532 0.00923 -0.05635 8 O 0.00427 -0.00390 0.05192 9 O 0.00142 -0.00622 -0.00912 10 O -0.02199 -0.01676 0.01130 11 O 0.01484 -0.01303 0.00932 12 O -0.02833 0.03351 -0.02907 13 O -0.00009 -0.01858 -0.36357 14 O 0.00109 0.00392 0.57041 15 O -0.44599 0.00008 -0.68898 16 O 0.44653 -0.00006 -0.68862 17 O 0.00254 -0.03727 -0.02944 18 O -0.00283 0.00915 0.41271 19 O -0.02854 0.00013 -0.00110 20 O 0.02734 -0.00001 -0.00578 21 O -0.00147 0.15401 0.00199 22 O 0.00143 -0.04780 0.08352 23 O -0.02233 0.00069 -0.02958 24 O 0.01523 -0.00036 -0.02255 25 O -0.00547 0.20591 -0.01409 26 O -0.12648 0.00559 0.14562 27 O 0.11458 0.00393 0.14605 28 O -0.00015 0.01879 -0.36313 29 O 0.00107 -0.00365 0.57135 30 O -0.46316 -0.00769 -0.68030 31 O 0.46335 -0.00775 -0.67998 32 O 0.00278 0.03913 -0.04099 33 O -0.00192 -0.00611 0.42022 34 O 0.02481 -0.01105 -0.05297 35 O -0.02561 -0.00973 -0.05660 36 O -0.00554 -0.15326 0.00298 37 O 0.00332 0.07190 0.08436 38 O -0.02835 0.02408 0.00534 39 O 0.01925 0.02109 0.00495 40 O -0.00970 -0.21626 -0.02839 41 O -0.03236 -0.01889 -0.01438 42 O 0.03363 -0.01432 -0.02106 43 O 0.00021 -0.00045 1.41146 44 O 0.00046 -0.00980 1.37878 45 O 0.00016 0.00998 1.37913 46 Ru 0.00005 0.00014 1.67176 47 Ru -0.00092 0.05273 -2.36010 48 Ru -0.00056 -0.00123 0.17445 49 Ru 0.00066 -0.08645 -0.28574 50 Ru 0.00043 -0.00203 -0.00533 51 Ru 0.00011 0.02980 0.01839 52 Ru -0.00375 -0.00481 0.03998 53 Ru -0.00719 0.01422 0.03620 54 Ru 0.00009 -0.02759 1.68640 55 Ru -0.00176 -0.00089 -2.31515 56 Ru -0.00358 -0.01454 0.28620 57 Ru 0.00202 0.00160 -0.37544 58 Ru -0.00035 0.03769 -0.00969 59 Ru 0.00304 -0.00304 -0.03477 60 Ru 0.00012 0.02756 1.68634 61 Ru -0.00081 -0.05184 -2.36023 62 Ru -0.00362 0.01648 0.29112 63 Ru 0.00098 0.08485 -0.28508 64 Ru -0.00018 -0.03808 -0.00785 65 Ru 0.00044 -0.02523 0.02049 66 Ru 0.00110 -0.00722 0.03229 67 O -0.00552 -0.00187 -0.03129 68 Ni 0.00055 0.01935 -0.10418 69 Ni -0.00178 -0.01604 -0.10047 70 O 0.02950 0.01605 -0.01349 71 Ni -0.00261 0.00702 -0.07242 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O Ni Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 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 3.197193 -0.001210 20.174662 ( 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 -0.003820 -0.000794 23.489715 ( 0.0000, 0.0000, 0.0000) 9 O 3.197445 0.000389 22.792238 ( 0.0000, 0.0000, 0.0000) 10 O 1.229683 1.531682 21.441748 ( 0.0000, 0.0000, 0.0000) 11 O 5.160957 1.531711 21.439344 ( 0.0000, 0.0000, 0.0000) 12 O 4.432585 1.593830 24.747514 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.195921 3.092699 20.167919 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.003567 3.163587 23.344615 ( 0.0000, 0.0000, 0.0000) 22 O 3.197700 3.096913 22.611640 ( 0.0000, 0.0000, 0.0000) 23 O 1.239986 4.663007 21.406071 ( 0.0000, 0.0000, 0.0000) 24 O 5.150242 4.663761 21.405744 ( 0.0000, 0.0000, 0.0000) 25 O -0.006664 3.161229 25.830689 ( 0.0000, 0.0000, 0.0000) 26 O 4.362605 4.663383 24.882455 ( 0.0000, 0.0000, 0.0000) 27 O 2.026353 4.663272 24.881563 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195687 6.233666 20.167920 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003207 6.164027 23.345934 ( 0.0000, 0.0000, 0.0000) 37 O 3.196283 6.231460 22.613507 ( 0.0000, 0.0000, 0.0000) 38 O 1.229338 7.795765 21.442051 ( 0.0000, 0.0000, 0.0000) 39 O 5.161358 7.795431 21.440402 ( 0.0000, 0.0000, 0.0000) 40 O -0.008401 6.164936 25.829261 ( 0.0000, 0.0000, 0.0000) 41 O 4.428459 7.735637 24.753138 ( 0.0000, 0.0000, 0.0000) 42 O 1.956348 7.734427 24.748503 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001057 -0.001644 21.461873 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195728 1.539474 21.481608 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192128 -0.000854 24.895447 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004517 1.722265 24.665084 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001771 3.114934 21.416819 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196109 4.660590 21.431157 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001322 6.212054 21.418888 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.195726 7.787849 21.483339 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003866 7.607705 24.665738 ( 0.0000, 0.0000, 0.0000) 67 O 3.179538 0.015293 26.590265 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.193934 6.157535 24.537317 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195006 3.169029 24.534243 ( 0.0000, 0.0000, 1.1000) 70 O 1.955501 1.596594 24.737735 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003961 4.665448 24.645659 ( 0.0000, 0.0000, 1.1000) 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 05:41:43 -1.44 +inf -508.847694 3 1 -0.0036 iter: 2 05:42:43 -1.81 -1.97 -528.452231 4 1 -0.0008 iter: 3 05:43:43 -2.18 -1.49 -507.225277 4 1 -0.0062 iter: 4 05:44:42 -2.88 -2.37 -507.074919 3 1 -0.0059 iter: 5 05:45:42 -3.48 -2.65 -507.038641 3 1 -0.0064 iter: 6 05:46:41 -3.47 -2.71 -507.031390 3 1 -0.0073 iter: 7 05:47:40 -4.13 -2.70 -507.015737 3 1 -0.0063 iter: 8 05:48:40 -4.39 -2.82 -506.999611 3 1 -0.0073 iter: 9 05:49:39 -4.35 -2.97 -506.994936 3 1 -0.0057 iter: 10 05:50:38 -4.17 -3.02 -506.991345 3 1 -0.0020 iter: 11 05:51:37 -4.59 -3.15 -506.991082 2 1 +0.0004 iter: 12 05:52:36 -4.81 -3.09 -506.999132 2 1 -0.0014 iter: 13 05:53:36 -5.04 -3.01 -506.989956 3 1 +0.0016 iter: 14 05:54:35 -4.79 -3.23 -506.989136 3 1 -0.0022 iter: 15 05:55:34 -4.56 -3.32 -506.987698 3 1 +0.0029 iter: 16 05:56:34 -4.83 -3.50 -506.992192 2 1 +0.0008 iter: 17 05:57:33 -4.98 -3.27 -506.987602 3 1 +0.0060 iter: 18 05:58:33 -5.14 -3.59 -506.987707 2 1 +0.0050 iter: 19 05:59:32 -5.38 -3.66 -506.987599 2 1 +0.0092 iter: 20 06:00:32 -5.81 -3.65 -506.988366 2 1 +0.0092 iter: 21 06:01:31 -6.34 -3.60 -506.987725 2 1 +0.0130 iter: 22 06:02:31 -6.26 -3.72 -506.987805 2 1 +0.0130 iter: 23 06:03:30 -6.04 -3.72 -506.987624 2 1 +0.0175 iter: 24 06:04:29 -6.12 -3.78 -506.988055 2 1 +0.0153 iter: 25 06:05:28 -6.37 -3.68 -506.987258 2 1 +0.0216 iter: 26 06:06:28 -6.22 -3.81 -506.987264 2 1 +0.0155 iter: 27 06:07:27 -5.88 -3.92 -506.987090 2 1 +0.0244 iter: 28 06:08:26 -5.97 -3.98 -506.987295 2 1 +0.0169 iter: 29 06:09:25 -6.31 -3.98 -506.986943 2 1 +0.0285 iter: 30 06:10:24 -6.40 -3.99 -506.986973 2 1 +0.0193 iter: 31 06:11:24 -6.23 -4.08 -506.986880 2 1 +0.0351 Converged after 31 iterations. Dipole moment: (-54.463797, -45.357402, -0.209534) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.026022) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000080) 1 O ( 0.000000, 0.000000, -0.000077) 2 O ( 0.000000, 0.000000, -0.000135) 3 O ( 0.000000, 0.000000, -0.000135) 4 O ( 0.000000, 0.000000, 0.000153) 5 O ( 0.000000, 0.000000, 0.000091) 6 O ( 0.000000, 0.000000, -0.000026) 7 O ( 0.000000, 0.000000, -0.000026) 8 O ( 0.000000, 0.000000, -0.000210) 9 O ( 0.000000, 0.000000, -0.000048) 10 O ( 0.000000, 0.000000, -0.000090) 11 O ( 0.000000, 0.000000, -0.000088) 12 O ( 0.000000, 0.000000, -0.000166) 13 O ( 0.000000, 0.000000, -0.000111) 14 O ( 0.000000, 0.000000, -0.000059) 15 O ( 0.000000, 0.000000, -0.000175) 16 O ( 0.000000, 0.000000, -0.000175) 17 O ( 0.000000, 0.000000, 0.000119) 18 O ( 0.000000, 0.000000, 0.000059) 19 O ( 0.000000, 0.000000, -0.000009) 20 O ( 0.000000, 0.000000, -0.000008) 21 O ( 0.000000, 0.000000, -0.000143) 22 O ( 0.000000, 0.000000, 0.000881) 23 O ( 0.000000, 0.000000, -0.000048) 24 O ( 0.000000, 0.000000, -0.000050) 25 O ( 0.000000, 0.000000, 0.001306) 26 O ( 0.000000, 0.000000, 0.000788) 27 O ( 0.000000, 0.000000, 0.000793) 28 O ( 0.000000, 0.000000, -0.000109) 29 O ( 0.000000, 0.000000, -0.000056) 30 O ( 0.000000, 0.000000, -0.000134) 31 O ( 0.000000, 0.000000, -0.000134) 32 O ( 0.000000, 0.000000, 0.000121) 33 O ( 0.000000, 0.000000, 0.000057) 34 O ( 0.000000, 0.000000, -0.000026) 35 O ( 0.000000, 0.000000, -0.000025) 36 O ( 0.000000, 0.000000, -0.000131) 37 O ( 0.000000, 0.000000, 0.000808) 38 O ( 0.000000, 0.000000, -0.000094) 39 O ( 0.000000, 0.000000, -0.000092) 40 O ( 0.000000, 0.000000, 0.001335) 41 O ( 0.000000, 0.000000, -0.000161) 42 O ( 0.000000, 0.000000, -0.000161) 43 O ( 0.000000, 0.000000, 0.000139) 44 O ( 0.000000, 0.000000, -0.000134) 45 O ( 0.000000, 0.000000, -0.000147) 46 Ru ( 0.000000, 0.000000, -0.001258) 47 Ru ( 0.000000, 0.000000, 0.000548) 48 Ru ( 0.000000, 0.000000, -0.000936) 49 Ru ( 0.000000, 0.000000, 0.000375) 50 Ru ( 0.000000, 0.000000, -0.004344) 51 Ru ( 0.000000, 0.000000, 0.003334) 52 Ru ( 0.000000, 0.000000, 0.002854) 53 Ru ( 0.000000, 0.000000, 0.000635) 54 Ru ( 0.000000, 0.000000, -0.002189) 55 Ru ( 0.000000, 0.000000, -0.001529) 56 Ru ( 0.000000, 0.000000, -0.000160) 57 Ru ( 0.000000, 0.000000, -0.000032) 58 Ru ( 0.000000, 0.000000, 0.000453) 59 Ru ( 0.000000, 0.000000, -0.002078) 60 Ru ( 0.000000, 0.000000, -0.002136) 61 Ru ( 0.000000, 0.000000, 0.000466) 62 Ru ( 0.000000, 0.000000, -0.000193) 63 Ru ( 0.000000, 0.000000, 0.000415) 64 Ru ( 0.000000, 0.000000, 0.000342) 65 Ru ( 0.000000, 0.000000, 0.003440) 66 Ru ( 0.000000, 0.000000, 0.000943) 67 O ( 0.000000, 0.000000, 0.001893) 68 Ni ( 0.000000, 0.000000, 0.009009) 69 Ni ( 0.000000, 0.000000, 0.010020) 70 O ( 0.000000, 0.000000, -0.000163) 71 Ni ( 0.000000, 0.000000, 0.000071) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +370.518673 Potential: -522.653254 External: +0.000000 XC: -377.790850 Entropy (-ST): -0.473945 Local: +23.175524 -------------------------- Free energy: -507.223852 Extrapolated: -506.986880 Dipole-layer corrected work functions: 5.704091, 6.339801 eV Spin contamination: 0.022998 electrons Fermi level: -6.02195 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.06748 0.23771 -6.06666 0.23659 0 335 -6.05955 0.22654 -6.05368 0.21786 0 336 -6.00050 0.13146 -5.99981 0.13036 0 337 -5.94922 0.06310 -5.94875 0.06262 1 334 -6.06544 0.23491 -6.06437 0.23341 1 335 -6.05361 0.21775 -6.05121 0.21410 1 336 -6.00907 0.14533 -6.00964 0.14625 1 337 -5.97506 0.09378 -5.97279 0.09076 Gap: 0.042 eV Transition (v -> c): (s=1, k=1, n=335, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=336, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00036 0.00010 -0.34922 1 O -0.00006 -0.00037 0.50061 2 O -0.46081 0.00878 -0.68482 3 O 0.46077 0.00890 -0.68482 4 O -0.01301 0.01730 -0.03316 5 O 0.00060 -0.00598 0.49638 6 O 0.00955 -0.01013 -0.06006 7 O -0.00966 -0.01123 -0.06236 8 O 0.01013 -0.00189 -0.01630 9 O -0.00806 0.01842 -0.10713 10 O 0.14227 0.17269 0.02752 11 O -0.09318 0.16933 0.04348 12 O 0.20482 0.03308 -0.02543 13 O -0.00008 -0.01950 -0.36391 14 O 0.00088 -0.00104 0.57761 15 O -0.44126 0.00008 -0.69884 16 O 0.44191 -0.00005 -0.69852 17 O 0.00599 0.11661 0.10007 18 O -0.00332 0.04874 0.40016 19 O -0.02506 0.00023 -0.00243 20 O 0.02388 0.00020 -0.00739 21 O -0.01525 -0.19844 0.06846 22 O -0.00090 0.24580 -0.04393 23 O 0.24095 -0.00426 -0.02473 24 O -0.20198 -0.00633 -0.02739 25 O -0.00632 -0.25817 -0.28903 26 O 0.19497 0.00019 -0.23476 27 O -0.19920 0.00418 -0.23932 28 O -0.00028 0.01959 -0.36276 29 O 0.00089 0.00188 0.57465 30 O -0.46109 -0.00884 -0.68545 31 O 0.46122 -0.00887 -0.68528 32 O 0.00696 -0.13770 0.10940 33 O -0.00188 -0.04213 0.41276 34 O 0.00963 0.00927 -0.06086 35 O -0.00992 0.01034 -0.06356 36 O -0.01186 0.23728 0.05716 37 O -0.00385 -0.29936 -0.06310 38 O 0.16844 -0.20639 0.03906 39 O -0.11670 -0.20456 0.04715 40 O -0.00605 0.30387 -0.26787 41 O 0.23031 -0.04643 -0.04365 42 O -0.22316 -0.05766 -0.03684 43 O 0.00017 -0.00046 1.40096 44 O 0.00046 -0.01689 1.37041 45 O 0.00006 0.01698 1.37214 46 Ru 0.00004 0.00007 1.67841 47 Ru -0.00068 0.05439 -2.37853 48 Ru 0.00121 -0.00459 0.38123 49 Ru -0.00038 -0.09941 -0.28589 50 Ru -0.03925 0.07654 -0.00585 51 Ru 0.00327 -0.66796 -0.26105 52 Ru 0.00902 0.01686 -0.44511 53 Ru 0.01471 0.41257 0.10165 54 Ru 0.00012 -0.02512 1.69648 55 Ru -0.00178 -0.00183 -2.34532 56 Ru -0.00235 -0.02207 0.23822 57 Ru 0.00176 0.00351 -0.39157 58 Ru -0.01879 -0.53475 -0.04627 59 Ru -0.00752 0.10871 -0.19638 60 Ru 0.00016 0.02506 1.69624 61 Ru -0.00053 -0.05260 -2.37852 62 Ru -0.00249 0.02788 0.25932 63 Ru -0.00019 0.09650 -0.28127 64 Ru -0.02492 0.51411 -0.06716 65 Ru 0.00444 0.61281 -0.28078 66 Ru -0.01130 -0.40723 0.10924 67 O 0.00626 0.00579 0.59527 68 Ni -0.00049 -0.15488 0.45183 69 Ni -0.00639 0.15310 0.45155 70 O -0.23587 0.04425 -0.02458 71 Ni -0.00588 -0.03815 0.28548 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O Ni Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 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 3.196890 -0.000475 20.162469 ( 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 -0.004174 -0.000674 23.483734 ( 0.0000, 0.0000, 0.0000) 9 O 3.197183 0.000959 22.793269 ( 0.0000, 0.0000, 0.0000) 10 O 1.235255 1.533885 21.441115 ( 0.0000, 0.0000, 0.0000) 11 O 5.156478 1.533480 21.439070 ( 0.0000, 0.0000, 0.0000) 12 O 4.439651 1.592726 24.747693 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.195656 3.096941 20.171834 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.003639 3.149839 23.344674 ( 0.0000, 0.0000, 0.0000) 22 O 3.197390 3.099905 22.608709 ( 0.0000, 0.0000, 0.0000) 23 O 1.243254 4.662910 21.408898 ( 0.0000, 0.0000, 0.0000) 24 O 5.147722 4.663699 21.407672 ( 0.0000, 0.0000, 0.0000) 25 O -0.006005 3.137165 25.829284 ( 0.0000, 0.0000, 0.0000) 26 O 4.379448 4.662808 24.859398 ( 0.0000, 0.0000, 0.0000) 27 O 2.010445 4.662789 24.858065 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195382 6.229253 20.172497 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002491 6.177725 23.345811 ( 0.0000, 0.0000, 0.0000) 37 O 3.195740 6.225842 22.610799 ( 0.0000, 0.0000, 0.0000) 38 O 1.235601 7.792762 21.442205 ( 0.0000, 0.0000, 0.0000) 39 O 5.156401 7.792833 21.440680 ( 0.0000, 0.0000, 0.0000) 40 O -0.007258 6.189883 25.829490 ( 0.0000, 0.0000, 0.0000) 41 O 4.435615 7.735444 24.751411 ( 0.0000, 0.0000, 0.0000) 42 O 1.949051 7.733898 24.747774 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001601 -0.000265 21.462347 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195908 1.522831 21.471909 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192813 0.000266 24.893430 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003034 1.723679 24.660292 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001960 3.100318 21.418176 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195576 4.662637 21.430806 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001681 6.226371 21.419524 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.195902 7.802787 21.473050 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.004184 7.605097 24.661859 ( 0.0000, 0.0000, 0.0000) 67 O 3.180292 0.015634 26.601689 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.193855 6.152207 24.559168 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195257 3.173842 24.555442 ( 0.0000, 0.0000, 1.1000) 70 O 1.948631 1.597189 24.735916 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003678 4.664015 24.663568 ( 0.0000, 0.0000, 1.1000) 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 06:13:45 -1.69 +inf -508.859090 4 1 +0.0240 iter: 2 06:14:45 -1.94 -2.02 -527.341389 3 1 +0.0023 iter: 3 06:15:44 -2.32 -1.46 -507.227252 4 1 +0.0334 iter: 4 06:16:44 -3.26 -2.53 -507.117100 3 1 +0.0414 iter: 5 06:17:43 -3.56 -2.73 -507.076972 2 1 +0.0453 iter: 6 06:18:43 -3.77 -2.85 -507.097111 3 1 +0.0445 iter: 7 06:19:42 -4.33 -2.78 -507.064914 2 1 +0.0618 iter: 8 06:20:41 -4.50 -3.03 -507.061544 3 1 +0.0497 iter: 9 06:21:40 -4.49 -3.11 -507.058203 3 1 +0.0138 iter: 10 06:22:39 -4.63 -3.20 -507.061131 3 1 +0.0211 iter: 11 06:23:39 -5.07 -3.11 -507.056013 2 1 +0.0129 iter: 12 06:24:38 -5.14 -3.24 -507.056485 3 1 +0.0336 iter: 13 06:25:37 -5.02 -3.28 -507.055432 2 1 -0.0231 iter: 14 06:26:36 -5.05 -3.36 -507.056050 3 1 -0.0166 iter: 15 06:27:36 -5.06 -3.34 -507.054674 2 1 -0.0402 iter: 16 06:28:35 -5.14 -3.33 -507.054022 3 1 -0.0401 iter: 17 06:29:34 -4.92 -3.59 -507.053673 2 1 -0.0512 iter: 18 06:30:34 -5.07 -3.62 -507.053910 2 1 -0.0614 iter: 19 06:31:33 -5.52 -3.68 -507.053586 2 1 -0.0530 iter: 20 06:32:33 -5.76 -3.59 -507.053927 2 1 -0.0718 iter: 21 06:33:32 -5.83 -3.71 -507.053694 2 1 -0.0435 iter: 22 06:34:32 -5.95 -3.72 -507.053887 2 1 -0.0692 iter: 23 06:35:31 -6.17 -3.76 -507.053584 2 1 -0.0219 iter: 24 06:36:30 -6.32 -3.68 -507.053962 2 1 -0.0612 iter: 25 06:37:29 -6.29 -3.79 -507.053712 2 1 -0.0059 iter: 26 06:38:28 -6.06 -3.77 -507.054108 2 1 -0.0683 iter: 27 06:39:28 -6.15 -3.83 -507.053848 2 1 -0.0050 iter: 28 06:40:27 -5.91 -3.80 -507.054793 2 1 -0.1018 iter: 29 06:41:26 -5.93 -3.85 -507.054611 2 1 -0.0544 iter: 30 06:42:25 -5.73 -3.96 -507.055271 2 1 -0.1732 iter: 31 06:43:24 -5.71 -3.98 -507.055687 2 1 -0.1505 iter: 32 06:44:24 -5.86 -4.03 -507.055921 2 1 -0.2475 iter: 33 06:45:24 -5.86 -3.95 -507.056957 2 1 -0.2487 iter: 34 06:46:23 -5.83 -4.05 -507.056557 2 1 -0.3275 iter: 35 06:47:23 -5.61 -3.98 -507.058791 2 1 -0.3375 iter: 36 06:48:22 -5.92 -4.03 -507.058567 2 1 -0.4368 iter: 37 06:49:22 -5.38 -4.08 -507.062006 2 1 -0.3912 iter: 38 06:50:21 -5.50 -3.98 -507.063654 2 1 -0.5349 iter: 39 06:51:20 -5.39 -4.06 -507.064899 2 1 -0.3395 iter: 40 06:52:20 -5.42 -3.99 -507.069487 2 1 -0.5131 iter: 41 06:53:19 -5.42 -4.07 -507.067210 2 1 -0.2591 iter: 42 06:54:18 -5.17 -4.07 -507.075485 2 1 -0.5171 iter: 43 06:55:17 -5.49 -3.91 -507.074474 2 1 -0.2907 iter: 44 06:56:17 -4.95 -3.88 -507.085235 2 1 -0.6293 iter: 45 06:57:16 -5.16 -3.82 -507.089878 2 1 -0.4895 iter: 46 06:58:15 -5.01 -3.82 -507.095508 2 1 -0.7908 iter: 47 06:59:15 -4.99 -3.68 -507.105817 2 1 -0.6923 iter: 48 07:00:15 -5.13 -3.53 -507.105170 2 1 -0.9684 iter: 49 07:01:14 -4.83 -3.46 -507.119438 2 1 -0.8640 iter: 50 07:02:14 -4.79 -3.49 -507.116218 2 1 -1.2341 iter: 51 07:03:13 -4.43 -3.29 -507.136761 2 1 -0.9020 iter: 52 07:04:13 -4.80 -3.42 -507.142942 2 1 -1.1866 iter: 53 07:05:12 -4.49 -3.45 -507.166868 3 1 -0.7467 iter: 54 07:06:11 -4.31 -2.99 -507.171677 3 1 -0.6333 iter: 55 07:07:11 -4.29 -3.39 -507.139353 2 1 -1.0324 iter: 56 07:08:10 -4.22 -3.44 -507.141502 2 1 -1.4466 iter: 57 07:09:09 -4.66 -3.44 -507.162404 2 1 -1.2118 iter: 58 07:10:09 -4.62 -3.15 -507.171963 2 1 -1.3346 iter: 59 07:11:08 -3.88 -3.24 -507.120797 2 1 -0.6396 iter: 60 07:12:07 -4.41 -3.37 -507.137070 2 1 -0.7374 iter: 61 07:13:06 -4.61 -3.56 -507.126049 2 1 -0.5223 iter: 62 07:14:06 -4.56 -3.61 -507.147620 2 1 -0.5874 iter: 63 07:15:05 -4.61 -3.31 -507.135606 2 1 -0.3497 iter: 64 07:16:04 -4.33 -3.43 -507.161096 2 1 -0.4438 iter: 65 07:17:04 -4.80 -3.37 -507.163953 2 1 -0.2062 iter: 66 07:18:03 -4.46 -3.41 -507.175738 2 1 -0.5313 iter: 67 07:19:02 -4.58 -3.30 -507.185319 3 1 -0.3363 iter: 68 07:20:02 -4.87 -3.36 -507.186945 2 1 -0.5800 iter: 69 07:21:01 -4.48 -3.31 -507.204272 2 1 -0.1429 iter: 70 07:22:00 -4.69 -3.16 -507.209398 2 1 -0.3155 iter: 71 07:22:59 -4.54 -3.28 -507.233684 2 1 -0.1342 iter: 72 07:23:58 -4.16 -3.03 -507.205675 2 1 -0.6164 iter: 73 07:24:58 -4.16 -3.14 -507.208364 2 1 -0.9195 iter: 74 07:25:57 -4.03 -3.30 -507.211526 2 1 -0.0683 iter: 75 07:26:57 -4.51 -3.19 -507.219804 2 1 -0.2620 iter: 76 07:27:56 -4.45 -3.31 -507.235622 3 1 -0.1402 iter: 77 07:28:55 -4.39 -3.00 -507.238022 2 1 -0.0061 iter: 78 07:29:54 -4.86 -3.21 -507.240799 2 1 -0.1139 iter: 79 07:30:54 -4.17 -3.14 -507.252541 3 1 +0.3793 iter: 80 07:31:53 -4.03 -3.12 -507.268073 3 1 +0.6140 iter: 81 07:32:53 -4.07 -3.04 -507.282629 3 1 +0.8074 iter: 82 07:33:53 -4.34 -2.92 -507.307989 3 1 +0.8731 iter: 83 07:34:53 -4.99 -2.89 -507.281207 2 1 +0.8163 iter: 84 07:35:52 -4.58 -2.99 -507.262448 2 1 +0.6659 iter: 85 07:36:52 -4.66 -3.06 -507.265516 3 1 +0.5669 iter: 86 07:37:51 -4.90 -2.99 -507.262479 3 1 +0.5673 iter: 87 07:38:50 -4.72 -3.07 -507.257935 2 1 +0.5337 iter: 88 07:39:49 -4.61 -3.16 -507.257856 2 1 +0.4678 iter: 89 07:40:49 -4.75 -3.17 -507.271229 3 1 +0.4684 iter: 90 07:41:48 -4.67 -2.92 -507.254618 3 1 +0.3931 iter: 91 07:42:47 -5.07 -3.25 -507.253282 2 1 +0.3318 iter: 92 07:43:47 -5.18 -3.33 -507.253774 2 1 +0.2693 iter: 93 07:44:46 -4.96 -3.35 -507.251331 2 1 +0.5281 iter: 94 07:45:46 -5.23 -3.32 -507.251674 2 1 +0.4275 iter: 95 07:46:45 -5.35 -3.36 -507.251273 2 1 +0.3672 iter: 96 07:47:48 -5.46 -3.42 -507.251679 2 1 +0.3233 iter: 97 07:48:56 -5.54 -3.42 -507.251295 2 1 +0.2904 iter: 98 07:49:55 -5.63 -3.53 -507.251395 2 1 +0.2602 iter: 99 07:50:55 -5.48 -3.53 -507.252141 2 1 +0.2135 iter: 100 07:51:54 -5.33 -3.64 -507.250189 2 1 +0.3001 iter: 101 07:52:54 -5.39 -3.58 -507.250242 2 1 +0.3037 iter: 102 07:53:54 -5.64 -3.55 -507.250179 2 1 +0.2834 iter: 103 07:54:54 -5.74 -3.59 -507.250538 2 1 +0.2632 iter: 104 07:55:54 -5.81 -3.57 -507.250709 2 1 +0.2457 iter: 105 07:56:54 -5.70 -3.61 -507.251437 2 1 +0.1923 iter: 106 07:57:54 -5.97 -3.55 -507.251435 2 1 +0.1777 iter: 107 07:58:53 -6.33 -3.69 -507.251312 2 1 +0.1566 iter: 108 07:59:53 -5.63 -3.67 -507.252229 2 1 +0.0400 iter: 109 08:00:53 -5.09 -3.61 -507.251085 2 1 +0.2756 iter: 110 08:01:53 -5.55 -3.71 -507.251774 2 1 +0.2224 iter: 111 08:02:53 -5.79 -3.81 -507.251163 2 1 +0.2785 iter: 112 08:03:53 -6.23 -3.72 -507.251153 2 1 +0.2775 iter: 113 08:04:53 -6.02 -3.71 -507.251173 2 1 +0.2414 iter: 114 08:05:53 -6.03 -3.71 -507.252058 2 1 +0.2151 iter: 115 08:06:53 -5.97 -3.69 -507.251254 2 1 +0.2232 iter: 116 08:07:53 -6.07 -3.69 -507.250995 2 1 +0.2034 iter: 117 08:08:53 -6.27 -3.80 -507.251454 2 1 +0.1956 iter: 118 08:09:53 -5.81 -3.88 -507.250720 2 1 +0.1971 iter: 119 08:10:53 -6.06 -3.80 -507.251053 2 1 +0.1787 iter: 120 08:11:52 -6.06 -3.77 -507.251499 2 1 +0.1396 iter: 121 08:12:52 -5.92 -3.83 -507.250586 2 1 +0.2189 iter: 122 08:13:51 -6.11 -3.78 -507.251230 2 1 +0.1722 iter: 123 08:14:50 -6.65 -3.80 -507.251258 2 1 +0.1751 iter: 124 08:15:49 -6.56 -3.87 -507.251413 2 1 +0.1418 iter: 125 08:16:48 -5.97 -3.80 -507.252081 2 1 +0.0490 iter: 126 08:17:48 -5.44 -3.79 -507.250909 2 1 +0.2646 iter: 127 08:18:47 -5.88 -3.82 -507.251409 2 1 +0.2656 iter: 128 08:19:47 -6.19 -3.83 -507.250778 2 1 +0.2515 iter: 129 08:20:46 -5.82 -3.82 -507.250314 2 1 +0.2208 iter: 130 08:21:45 -5.44 -3.85 -507.251866 2 1 +0.2605 iter: 131 08:22:45 -5.08 -3.88 -507.249542 2 1 +0.1872 iter: 132 08:23:45 -5.08 -3.97 -507.251762 2 1 +0.2027 iter: 133 08:24:44 -5.99 -3.99 -507.251281 2 1 +0.1610 iter: 134 08:25:44 -4.70 -4.18 -507.250231 2 1 -0.1325 iter: 135 08:26:43 -4.07 -3.60 -507.257276 3 1 +0.4917 iter: 136 08:27:42 -3.83 -3.37 -507.268851 3 1 +0.7860 iter: 137 08:28:41 -4.12 -3.09 -507.253663 3 1 +0.3378 iter: 138 08:29:41 -4.18 -3.62 -507.253102 2 1 +0.1434 iter: 139 08:30:40 -4.65 -3.81 -507.258056 3 1 +0.5328 iter: 140 08:31:39 -4.61 -3.35 -507.259944 2 1 +0.6117 iter: 141 08:32:38 -4.77 -3.29 -507.264085 3 1 +0.6985 iter: 142 08:33:37 -4.91 -3.20 -507.263950 2 1 +0.6995 iter: 143 08:34:37 -5.52 -3.13 -507.269264 3 1 +0.6620 iter: 144 08:35:36 -4.97 -3.11 -507.251553 2 1 +0.6521 iter: 145 08:36:35 -4.83 -3.22 -507.246428 2 1 +0.5337 iter: 146 08:37:35 -5.23 -3.40 -507.244392 2 1 +0.6263 iter: 147 08:38:34 -5.00 -3.42 -507.247109 2 1 +0.5232 iter: 148 08:39:33 -5.23 -3.39 -507.247656 2 1 +0.4981 iter: 149 08:40:33 -5.09 -3.37 -507.249490 2 1 +0.3946 iter: 150 08:41:32 -4.93 -3.49 -507.252223 2 1 +0.2520 iter: 151 08:42:32 -5.05 -3.55 -507.252769 2 1 +0.1941 iter: 152 08:43:31 -4.70 -3.67 -507.259990 2 1 -0.1068 iter: 153 08:44:30 -4.04 -3.65 -507.259833 2 1 +0.9417 iter: 154 08:45:30 -4.38 -3.34 -507.250674 2 1 +0.4535 iter: 155 08:46:29 -4.79 -3.77 -507.251316 2 1 +0.3471 iter: 156 08:47:28 -5.28 -3.87 -507.251564 2 1 +0.2936 iter: 157 08:48:28 -5.85 -3.91 -507.252686 2 1 +0.3387 iter: 158 08:49:27 -5.96 -3.58 -507.252118 2 1 +0.2588 iter: 159 08:50:26 -6.17 -3.82 -507.251455 2 1 +0.3385 iter: 160 08:51:26 -6.04 -3.82 -507.251112 2 1 +0.3681 iter: 161 08:52:24 -6.00 -3.89 -507.251190 2 1 +0.3152 iter: 162 08:53:24 -6.00 -4.11 -507.251042 2 1 +0.3733 Converged after 162 iterations. Dipole moment: (-54.587257, -45.626349, -0.218318) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.448773) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002458) 1 O ( 0.000000, 0.000000, 0.021798) 2 O ( 0.000000, 0.000000, -0.020842) 3 O ( 0.000000, 0.000000, -0.020836) 4 O ( 0.000000, 0.000000, 0.017952) 5 O ( 0.000000, 0.000000, 0.011068) 6 O ( 0.000000, 0.000000, 0.000087) 7 O ( 0.000000, 0.000000, 0.000063) 8 O ( 0.000000, 0.000000, -0.030473) 9 O ( 0.000000, 0.000000, -0.014787) 10 O ( 0.000000, 0.000000, -0.002022) 11 O ( 0.000000, 0.000000, -0.002089) 12 O ( 0.000000, 0.000000, -0.011794) 13 O ( 0.000000, 0.000000, -0.005287) 14 O ( 0.000000, 0.000000, 0.012573) 15 O ( 0.000000, 0.000000, -0.008644) 16 O ( 0.000000, 0.000000, -0.008642) 17 O ( 0.000000, 0.000000, 0.007267) 18 O ( 0.000000, 0.000000, 0.000153) 19 O ( 0.000000, 0.000000, 0.001970) 20 O ( 0.000000, 0.000000, 0.001951) 21 O ( 0.000000, 0.000000, -0.014342) 22 O ( 0.000000, 0.000000, -0.040640) 23 O ( 0.000000, 0.000000, -0.003806) 24 O ( 0.000000, 0.000000, -0.003770) 25 O ( 0.000000, 0.000000, 0.142159) 26 O ( 0.000000, 0.000000, -0.051309) 27 O ( 0.000000, 0.000000, -0.052221) 28 O ( 0.000000, 0.000000, -0.006686) 29 O ( 0.000000, 0.000000, 0.012779) 30 O ( 0.000000, 0.000000, -0.021910) 31 O ( 0.000000, 0.000000, -0.021892) 32 O ( 0.000000, 0.000000, 0.007328) 33 O ( 0.000000, 0.000000, -0.000001) 34 O ( 0.000000, 0.000000, 0.000091) 35 O ( 0.000000, 0.000000, 0.000050) 36 O ( 0.000000, 0.000000, -0.014313) 37 O ( 0.000000, 0.000000, -0.041118) 38 O ( 0.000000, 0.000000, -0.001915) 39 O ( 0.000000, 0.000000, -0.001986) 40 O ( 0.000000, 0.000000, 0.144427) 41 O ( 0.000000, 0.000000, -0.012916) 42 O ( 0.000000, 0.000000, -0.012719) 43 O ( 0.000000, 0.000000, 0.193002) 44 O ( 0.000000, 0.000000, 0.050716) 45 O ( 0.000000, 0.000000, 0.051844) 46 Ru ( 0.000000, 0.000000, -0.503437) 47 Ru ( 0.000000, 0.000000, 0.841927) 48 Ru ( 0.000000, 0.000000, -0.106748) 49 Ru ( 0.000000, 0.000000, 0.080240) 50 Ru ( 0.000000, 0.000000, -0.109256) 51 Ru ( 0.000000, 0.000000, 0.068088) 52 Ru ( 0.000000, 0.000000, 0.203508) 53 Ru ( 0.000000, 0.000000, 0.399369) 54 Ru ( 0.000000, 0.000000, -0.099659) 55 Ru ( 0.000000, 0.000000, -0.434128) 56 Ru ( 0.000000, 0.000000, -0.001693) 57 Ru ( 0.000000, 0.000000, 0.067178) 58 Ru ( 0.000000, 0.000000, -0.092193) 59 Ru ( 0.000000, 0.000000, 0.048511) 60 Ru ( 0.000000, 0.000000, -0.132841) 61 Ru ( 0.000000, 0.000000, 0.851864) 62 Ru ( 0.000000, 0.000000, -0.000836) 63 Ru ( 0.000000, 0.000000, 0.081654) 64 Ru ( 0.000000, 0.000000, -0.089177) 65 Ru ( 0.000000, 0.000000, 0.068795) 66 Ru ( 0.000000, 0.000000, 0.398370) 67 O ( 0.000000, 0.000000, 0.183640) 68 Ni ( 0.000000, 0.000000, -0.729725) 69 Ni ( 0.000000, 0.000000, -0.724095) 70 O ( 0.000000, 0.000000, -0.011810) 71 Ni ( 0.000000, 0.000000, -0.329058) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +377.511760 Potential: -528.032171 External: +0.000000 XC: -379.727702 Entropy (-ST): -0.388009 Local: +23.191076 -------------------------- Free energy: -507.445047 Extrapolated: -507.251042 Dipole-layer corrected work functions: 5.656321, 6.318678 eV Spin contamination: 4.221046 electrons Fermi level: -5.98750 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.09020 0.29545 -5.99612 0.18100 0 335 -6.03410 0.23916 -5.97364 0.14371 0 336 -5.96111 0.12368 -5.94423 0.09873 0 337 -5.93143 0.08191 -5.93535 0.08685 1 334 -6.04426 0.25227 -6.04324 0.25100 1 335 -6.00822 0.20071 -6.00843 0.20105 1 336 -5.96929 0.13665 -5.97123 0.13978 1 337 -5.93961 0.09244 -5.91731 0.06574 No gap Forces in eV/Ang: 0 O -0.00022 -0.00036 -0.30917 1 O 0.00037 -0.00016 0.64757 2 O -0.49007 -0.01577 -0.67854 3 O 0.49010 -0.01560 -0.67848 4 O -0.00323 0.00409 -0.05435 5 O -0.00054 -0.00292 0.50554 6 O 0.01738 -0.00960 -0.07913 7 O -0.01798 -0.01067 -0.08187 8 O 0.00741 0.00201 -0.01617 9 O -0.00086 -0.00010 0.02051 10 O 0.03945 0.04707 0.00478 11 O -0.03199 0.04538 0.00714 12 O 0.07627 -0.00437 -0.01454 13 O -0.00014 -0.02658 -0.37227 14 O 0.00103 0.07020 0.45693 15 O -0.48755 -0.00007 -0.68918 16 O 0.48805 -0.00021 -0.68894 17 O 0.00306 0.05213 0.03914 18 O -0.00292 0.02154 0.40201 19 O -0.06834 0.00007 -0.03806 20 O 0.06696 0.00004 -0.04262 21 O -0.00858 -0.00966 0.02485 22 O -0.00152 0.04563 -0.00549 23 O 0.04178 0.00046 -0.00834 24 O -0.04077 -0.00072 -0.00736 25 O -0.00145 -0.00998 -0.03018 26 O 0.12372 0.00234 -0.05200 27 O -0.12336 0.00034 -0.05755 28 O -0.00022 0.02743 -0.37086 29 O 0.00105 -0.06860 0.45785 30 O -0.48828 0.01569 -0.67939 31 O 0.48846 0.01554 -0.67923 32 O 0.00273 -0.05589 0.03557 33 O -0.00177 -0.01814 0.41176 34 O 0.01787 0.00856 -0.07877 35 O -0.01873 0.00971 -0.08200 36 O -0.00570 0.02125 0.01915 37 O -0.00050 -0.04556 -0.01006 38 O 0.04241 -0.05081 0.00277 39 O -0.03470 -0.04871 0.00518 40 O -0.00545 0.01691 -0.02754 41 O 0.08385 0.00755 -0.00942 42 O -0.08370 0.00534 -0.01126 43 O 0.00021 -0.00184 1.31614 44 O 0.00052 -0.10128 1.41781 45 O 0.00017 0.10264 1.41993 46 Ru -0.00005 0.00262 1.64338 47 Ru -0.00091 0.02178 -2.54184 48 Ru -0.00035 -0.00215 0.33259 49 Ru 0.00088 -0.06358 -0.27488 50 Ru -0.00681 0.01297 0.05913 51 Ru 0.00020 -0.18479 -0.13239 52 Ru -0.00148 0.01019 -0.00729 53 Ru -0.00149 0.08966 -0.01063 54 Ru 0.00006 -0.02433 1.68850 55 Ru -0.00156 0.00100 -2.26955 56 Ru -0.00346 -0.05463 0.37384 57 Ru 0.00228 0.00124 -0.36901 58 Ru -0.00214 -0.12661 -0.00466 59 Ru -0.00016 0.02162 -0.10726 60 Ru 0.00008 0.02227 1.68732 61 Ru -0.00087 -0.02324 -2.54475 62 Ru -0.00352 0.05784 0.38242 63 Ru 0.00107 0.06223 -0.27507 64 Ru -0.00389 0.12226 -0.00777 65 Ru 0.00018 0.17517 -0.13960 66 Ru -0.00304 -0.08437 -0.00684 67 O -0.00235 -0.00106 0.06611 68 Ni 0.00143 -0.00619 0.13652 69 Ni -0.00340 0.01100 0.14043 70 O -0.08735 -0.01051 -0.00475 71 Ni -0.00322 -0.00440 0.04128 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196777 -0.000191 20.156883 ( 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 -0.004229 -0.000565 23.481123 ( 0.0000, 0.0000, 0.0000) 9 O 3.197106 0.001097 22.794611 ( 0.0000, 0.0000, 0.0000) 10 O 1.237407 1.534794 21.440792 ( 0.0000, 0.0000, 0.0000) 11 O 5.154650 1.534200 21.438851 ( 0.0000, 0.0000, 0.0000) 12 O 4.442765 1.591934 24.747731 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.195579 3.099052 20.173626 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.003748 3.145021 23.344822 ( 0.0000, 0.0000, 0.0000) 22 O 3.197248 3.100839 22.607405 ( 0.0000, 0.0000, 0.0000) 23 O 1.244127 4.662902 21.410010 ( 0.0000, 0.0000, 0.0000) 24 O 5.146973 4.663695 21.408460 ( 0.0000, 0.0000, 0.0000) 25 O -0.005740 3.128694 25.829704 ( 0.0000, 0.0000, 0.0000) 26 O 4.387474 4.662621 24.850625 ( 0.0000, 0.0000, 0.0000) 27 O 2.002835 4.662583 24.849047 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195277 6.227106 20.174461 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002259 6.182550 23.345836 ( 0.0000, 0.0000, 0.0000) 37 O 3.195539 6.224126 22.609579 ( 0.0000, 0.0000, 0.0000) 38 O 1.237956 7.791631 21.442095 ( 0.0000, 0.0000, 0.0000) 39 O 5.154446 7.791891 21.440623 ( 0.0000, 0.0000, 0.0000) 40 O -0.006878 6.198622 25.830505 ( 0.0000, 0.0000, 0.0000) 41 O 4.438797 7.735833 24.750888 ( 0.0000, 0.0000, 0.0000) 42 O 1.945780 7.734160 24.747570 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001734 0.000108 21.463707 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195960 1.516486 21.467091 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193003 0.000802 24.894616 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002571 1.723788 24.657694 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001973 3.095123 21.418850 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195405 4.663260 21.429749 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001760 6.231480 21.419973 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.195945 7.808588 21.467969 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.004305 7.604602 24.659642 ( 0.0000, 0.0000, 0.0000) 67 O 3.180512 0.015716 26.604238 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.193855 6.150857 24.567866 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195322 3.175094 24.563965 ( 0.0000, 0.0000, 1.1000) 70 O 1.945525 1.596911 24.735349 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003597 4.663574 24.669707 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:55:45 -2.27 +inf -514.420203 4 1 -0.3677 iter: 2 08:56:45 -1.50 -1.70 -580.358654 4 1 +0.2805 iter: 3 08:57:45 -1.78 -1.26 -507.277310 36 1 -0.2965 iter: 4 08:58:44 -2.52 -2.59 -507.220352 3 1 -0.3547 iter: 5 08:59:43 -3.06 -2.78 -507.212767 2 1 -0.4481 iter: 6 09:00:43 -3.64 -2.91 -507.203963 3 1 -0.4041 iter: 7 09:01:42 -3.86 -2.97 -507.219854 2 1 -0.4558 iter: 8 09:02:42 -3.92 -3.02 -507.271112 3 1 -0.5508 iter: 9 09:03:41 -4.04 -2.84 -507.205159 3 1 -0.3854 iter: 10 09:04:40 -4.32 -3.10 -507.206337 3 1 -0.2465 iter: 11 09:05:39 -4.57 -3.04 -507.209012 3 1 -0.0693 iter: 12 09:06:38 -4.57 -3.16 -507.208214 2 1 -0.4715 iter: 13 09:07:38 -4.53 -3.16 -507.219501 2 1 -0.1667 iter: 14 09:08:37 -4.05 -3.23 -507.241815 3 1 +0.1623 iter: 15 09:09:36 -4.72 -3.13 -507.236723 3 1 +0.0143 iter: 16 09:10:36 -4.69 -3.27 -507.242100 2 1 -0.1224 iter: 17 09:11:35 -5.18 -3.36 -507.240809 2 1 +0.0010 iter: 18 09:12:34 -4.89 -3.39 -507.245515 2 1 +0.1147 iter: 19 09:13:34 -4.49 -3.34 -507.254268 3 1 +0.3054 iter: 20 09:14:33 -4.87 -3.27 -507.247500 2 1 +0.0970 iter: 21 09:15:33 -5.13 -3.47 -507.251448 2 1 +0.1367 iter: 22 09:16:32 -4.26 -3.48 -507.264860 3 1 +0.2085 iter: 23 09:17:32 -4.83 -3.25 -507.262238 2 1 +0.1093 iter: 24 09:18:31 -4.30 -3.31 -507.276323 3 1 +0.3245 iter: 25 09:19:31 -4.95 -3.08 -507.274770 2 1 +0.1986 iter: 26 09:20:30 -4.81 -3.12 -507.279300 2 1 +0.3187 iter: 27 09:21:29 -4.44 -3.03 -507.293957 3 1 +0.2226 iter: 28 09:22:28 -4.57 -2.82 -507.264691 3 1 +0.2568 iter: 29 09:23:28 -4.87 -3.25 -507.261111 2 1 +0.1731 iter: 30 09:24:27 -5.09 -3.35 -507.259977 2 1 +0.1467 iter: 31 09:25:26 -4.97 -3.40 -507.262205 2 1 +0.1089 iter: 32 09:26:26 -5.05 -3.39 -507.264338 2 1 -0.0308 iter: 33 09:27:25 -5.57 -3.44 -507.261507 2 1 +0.0561 iter: 34 09:28:24 -5.48 -3.60 -507.261475 3 1 +0.0987 iter: 35 09:29:24 -5.21 -3.49 -507.264613 2 1 +0.0239 iter: 36 09:30:24 -4.61 -3.37 -507.260543 2 1 +0.1673 iter: 37 09:31:23 -4.89 -3.58 -507.261407 2 1 +0.1051 iter: 38 09:32:23 -5.12 -3.59 -507.263628 2 1 -0.0016 iter: 39 09:33:23 -5.40 -3.49 -507.260700 2 1 +0.1429 iter: 40 09:34:22 -5.34 -3.68 -507.261162 3 1 +0.1837 iter: 41 09:35:21 -5.74 -3.57 -507.261604 2 1 +0.0838 iter: 42 09:36:21 -5.01 -3.72 -507.259584 2 1 +0.3586 iter: 43 09:37:20 -5.47 -3.48 -507.259977 2 1 +0.2402 iter: 44 09:38:19 -5.84 -3.67 -507.260044 2 1 +0.1966 iter: 45 09:39:18 -6.18 -3.59 -507.259582 2 1 +0.2352 iter: 46 09:40:18 -5.65 -3.65 -507.260570 3 1 +0.2723 iter: 47 09:41:17 -5.74 -3.50 -507.261164 2 1 +0.2234 iter: 48 09:42:16 -5.44 -3.44 -507.259507 3 1 +0.3238 iter: 49 09:43:16 -5.30 -3.55 -507.260944 2 1 +0.2565 iter: 50 09:44:15 -5.48 -3.35 -507.259077 3 1 +0.2517 iter: 51 09:45:15 -5.83 -3.62 -507.260186 2 1 +0.1313 iter: 52 09:46:14 -5.50 -3.65 -507.258138 2 1 +0.3525 iter: 53 09:47:14 -5.56 -3.64 -507.258283 2 1 +0.3220 iter: 54 09:48:13 -5.51 -3.68 -507.257495 2 1 +0.3311 iter: 55 09:49:13 -5.05 -3.65 -507.259329 2 1 +0.2409 iter: 56 09:50:12 -5.18 -3.60 -507.261702 2 1 +0.1450 iter: 57 09:51:12 -5.78 -3.41 -507.259211 2 1 +0.1771 iter: 58 09:52:11 -5.92 -3.79 -507.259900 2 1 +0.1166 iter: 59 09:53:10 -5.73 -3.86 -507.259460 2 1 +0.1749 iter: 60 09:54:09 -5.37 -3.80 -507.259664 2 1 +0.2067 iter: 61 09:55:09 -5.53 -3.68 -507.260612 2 1 +0.1637 iter: 62 09:56:08 -6.01 -3.53 -507.260057 2 1 +0.1826 iter: 63 09:57:07 -5.05 -3.60 -507.261377 2 1 +0.1201 iter: 64 09:58:07 -5.76 -3.41 -507.262485 2 1 +0.1021 iter: 65 09:59:06 -5.79 -3.39 -507.262182 2 1 +0.0993 iter: 66 10:00:05 -5.21 -3.39 -507.263780 2 1 +0.0878 iter: 67 10:01:05 -4.66 -3.32 -507.267019 2 1 +0.0945 iter: 68 10:02:04 -4.84 -3.16 -507.259884 2 1 +0.0962 iter: 69 10:03:03 -4.99 -3.52 -507.260367 2 1 +0.1168 iter: 70 10:04:03 -5.27 -3.47 -507.258120 2 1 +0.1110 iter: 71 10:05:02 -5.64 -3.82 -507.258239 2 1 +0.1237 iter: 72 10:06:01 -5.48 -3.87 -507.258501 2 1 +0.1418 iter: 73 10:07:01 -5.47 -3.88 -507.259427 2 1 +0.1634 iter: 74 10:08:00 -5.85 -3.74 -507.258378 2 1 +0.1322 iter: 75 10:08:59 -5.89 -3.90 -507.258606 2 1 +0.1160 iter: 76 10:09:58 -6.13 -3.70 -507.258172 2 1 +0.1090 iter: 77 10:10:58 -6.42 -3.99 -507.258359 2 1 +0.1166 iter: 78 10:11:57 -6.28 -3.79 -507.258139 2 1 +0.1187 iter: 79 10:12:56 -6.96 -4.16 -507.258025 2 1 +0.1190 Converged after 79 iterations. Dipole moment: (-54.633378, -45.729904, -0.213379) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.115917) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004224) 1 O ( 0.000000, 0.000000, 0.014426) 2 O ( 0.000000, 0.000000, -0.021716) 3 O ( 0.000000, 0.000000, -0.021709) 4 O ( 0.000000, 0.000000, 0.020961) 5 O ( 0.000000, 0.000000, 0.012993) 6 O ( 0.000000, 0.000000, -0.000124) 7 O ( 0.000000, 0.000000, -0.000144) 8 O ( 0.000000, 0.000000, -0.032592) 9 O ( 0.000000, 0.000000, -0.013118) 10 O ( 0.000000, 0.000000, -0.003491) 11 O ( 0.000000, 0.000000, -0.003570) 12 O ( 0.000000, 0.000000, -0.011677) 13 O ( 0.000000, 0.000000, -0.008504) 14 O ( 0.000000, 0.000000, 0.013316) 15 O ( 0.000000, 0.000000, -0.012677) 16 O ( 0.000000, 0.000000, -0.012675) 17 O ( 0.000000, 0.000000, 0.008288) 18 O ( 0.000000, 0.000000, 0.001077) 19 O ( 0.000000, 0.000000, 0.001458) 20 O ( 0.000000, 0.000000, 0.001446) 21 O ( 0.000000, 0.000000, -0.018324) 22 O ( 0.000000, 0.000000, -0.042906) 23 O ( 0.000000, 0.000000, -0.004284) 24 O ( 0.000000, 0.000000, -0.004252) 25 O ( 0.000000, 0.000000, 0.148375) 26 O ( 0.000000, 0.000000, -0.052213) 27 O ( 0.000000, 0.000000, -0.053147) 28 O ( 0.000000, 0.000000, -0.008977) 29 O ( 0.000000, 0.000000, 0.013301) 30 O ( 0.000000, 0.000000, -0.021967) 31 O ( 0.000000, 0.000000, -0.021951) 32 O ( 0.000000, 0.000000, 0.008421) 33 O ( 0.000000, 0.000000, 0.001023) 34 O ( 0.000000, 0.000000, -0.000119) 35 O ( 0.000000, 0.000000, -0.000159) 36 O ( 0.000000, 0.000000, -0.018136) 37 O ( 0.000000, 0.000000, -0.043617) 38 O ( 0.000000, 0.000000, -0.003448) 39 O ( 0.000000, 0.000000, -0.003533) 40 O ( 0.000000, 0.000000, 0.150963) 41 O ( 0.000000, 0.000000, -0.012575) 42 O ( 0.000000, 0.000000, -0.012382) 43 O ( 0.000000, 0.000000, 0.178065) 44 O ( 0.000000, 0.000000, 0.050421) 45 O ( 0.000000, 0.000000, 0.050661) 46 Ru ( 0.000000, 0.000000, -0.440057) 47 Ru ( 0.000000, 0.000000, 0.712661) 48 Ru ( 0.000000, 0.000000, -0.092527) 49 Ru ( 0.000000, 0.000000, 0.081793) 50 Ru ( 0.000000, 0.000000, -0.169328) 51 Ru ( 0.000000, 0.000000, 0.097014) 52 Ru ( 0.000000, 0.000000, 0.196519) 53 Ru ( 0.000000, 0.000000, 0.422746) 54 Ru ( 0.000000, 0.000000, -0.170282) 55 Ru ( 0.000000, 0.000000, -0.312055) 56 Ru ( 0.000000, 0.000000, -0.004909) 57 Ru ( 0.000000, 0.000000, 0.070598) 58 Ru ( 0.000000, 0.000000, -0.097148) 59 Ru ( 0.000000, 0.000000, 0.036062) 60 Ru ( 0.000000, 0.000000, -0.177389) 61 Ru ( 0.000000, 0.000000, 0.714315) 62 Ru ( 0.000000, 0.000000, -0.005527) 63 Ru ( 0.000000, 0.000000, 0.082046) 64 Ru ( 0.000000, 0.000000, -0.096109) 65 Ru ( 0.000000, 0.000000, 0.097434) 66 Ru ( 0.000000, 0.000000, 0.425510) 67 O ( 0.000000, 0.000000, 0.181685) 68 Ni ( 0.000000, 0.000000, -0.758767) 69 Ni ( 0.000000, 0.000000, -0.750076) 70 O ( 0.000000, 0.000000, -0.011678) 71 Ni ( 0.000000, 0.000000, -0.375417) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +378.378663 Potential: -528.910082 External: +0.000000 XC: -379.714952 Entropy (-ST): -0.388604 Local: +23.182649 -------------------------- Free energy: -507.452327 Extrapolated: -507.258025 Dipole-layer corrected work functions: 5.664223, 6.311596 eV Spin contamination: 4.360810 electrons Fermi level: -5.98791 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.07876 0.28673 -5.99596 0.18006 0 335 -6.02179 0.22106 -5.99226 0.17391 0 336 -5.96198 0.12439 -5.94844 0.10410 0 337 -5.92873 0.07813 -5.93971 0.09203 1 334 -6.03351 0.23781 -6.05013 0.25878 1 335 -6.01394 0.20909 -6.01700 0.21383 1 336 -5.96225 0.12482 -5.98283 0.15820 1 337 -5.93509 0.08600 -5.91800 0.06604 Gap: 0.009 eV Transition (v -> c): (s=1, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=1, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00021 -0.00004 -0.31660 1 O 0.00042 0.00029 0.59056 2 O -0.49742 -0.00946 -0.67466 3 O 0.49748 -0.00926 -0.67457 4 O 0.00165 -0.00327 -0.00239 5 O -0.00083 -0.00245 0.51345 6 O 0.02016 -0.00046 -0.07319 7 O -0.02080 -0.00146 -0.07625 8 O 0.00261 0.00193 0.00787 9 O 0.00079 -0.00451 0.01470 10 O -0.00233 -0.01237 -0.00578 11 O -0.00400 -0.01012 -0.00738 12 O 0.00674 -0.00830 -0.00128 13 O -0.00015 -0.02830 -0.36401 14 O 0.00106 0.05602 0.46432 15 O -0.48728 0.00019 -0.68245 16 O 0.48775 0.00004 -0.68220 17 O 0.00127 -0.00413 0.00397 18 O -0.00283 0.01567 0.40262 19 O -0.06402 -0.00006 -0.03216 20 O 0.06267 -0.00014 -0.03677 21 O 0.00004 0.06697 -0.01778 22 O -0.00013 -0.03287 0.01469 23 O -0.02340 0.00058 -0.00798 24 O 0.01854 0.00025 -0.00522 25 O -0.00473 0.05647 0.03058 26 O 0.00630 0.00340 0.01621 27 O -0.01534 0.00048 0.01473 28 O -0.00018 0.02864 -0.36314 29 O 0.00107 -0.05616 0.46656 30 O -0.49682 0.00928 -0.67478 31 O 0.49703 0.00911 -0.67460 32 O 0.00124 0.00560 -0.00224 33 O -0.00186 -0.01290 0.41125 34 O 0.02055 -0.00015 -0.07258 35 O -0.02148 0.00099 -0.07618 36 O -0.00312 -0.06669 -0.01626 37 O 0.00244 0.04756 0.01787 38 O -0.00591 0.01729 -0.01051 39 O -0.00202 0.01514 -0.01096 40 O -0.00822 -0.05809 0.02358 41 O 0.00651 0.01550 0.00788 42 O -0.00423 0.01583 0.00157 43 O 0.00023 -0.00061 1.43345 44 O 0.00054 -0.09153 1.45943 45 O 0.00020 0.09192 1.45898 46 Ru -0.00002 0.00072 1.63190 47 Ru -0.00096 0.10729 -2.50186 48 Ru -0.00072 -0.00100 0.24141 49 Ru 0.00106 -0.06778 -0.27896 50 Ru 0.00312 -0.00701 0.03412 51 Ru 0.00021 0.02416 0.00012 52 Ru -0.00548 -0.00094 0.02830 53 Ru -0.00912 0.00406 -0.01082 54 Ru 0.00004 -0.01391 1.68356 55 Ru -0.00156 -0.00033 -2.23979 56 Ru -0.00354 -0.04578 0.36866 57 Ru 0.00217 0.00140 -0.36231 58 Ru 0.00059 0.04738 0.00069 59 Ru 0.00344 -0.00900 -0.03834 60 Ru 0.00008 0.01346 1.68252 61 Ru -0.00091 -0.10714 -2.50259 62 Ru -0.00361 0.04758 0.37232 63 Ru 0.00127 0.06637 -0.27822 64 Ru 0.00089 -0.04490 0.00209 65 Ru 0.00013 -0.01551 -0.00081 66 Ru -0.00011 0.00109 -0.01408 67 O -0.00398 -0.00311 -0.00850 68 Ni 0.00186 0.02755 0.00578 69 Ni -0.00180 -0.02111 0.00947 70 O -0.00848 -0.01702 0.01174 71 Ni -0.00202 0.00502 -0.03528 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196807 -0.000255 20.157652 ( 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 -0.004178 -0.000539 23.481529 ( 0.0000, 0.0000, 0.0000) 9 O 3.197125 0.001037 22.794612 ( 0.0000, 0.0000, 0.0000) 10 O 1.237090 1.534667 21.440757 ( 0.0000, 0.0000, 0.0000) 11 O 5.154868 1.534121 21.438787 ( 0.0000, 0.0000, 0.0000) 12 O 4.442492 1.591826 24.747807 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.195612 3.098867 20.173525 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.003745 3.146213 23.344651 ( 0.0000, 0.0000, 0.0000) 22 O 3.197268 3.100603 22.607446 ( 0.0000, 0.0000, 0.0000) 23 O 1.243868 4.662910 21.409764 ( 0.0000, 0.0000, 0.0000) 24 O 5.147176 4.663700 21.408296 ( 0.0000, 0.0000, 0.0000) 25 O -0.005839 3.130413 25.829982 ( 0.0000, 0.0000, 0.0000) 26 O 4.386695 4.662689 24.852077 ( 0.0000, 0.0000, 0.0000) 27 O 2.003468 4.662620 24.850518 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195314 6.227297 20.174287 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002347 6.181395 23.345687 ( 0.0000, 0.0000, 0.0000) 37 O 3.195600 6.224618 22.609617 ( 0.0000, 0.0000, 0.0000) 38 O 1.237586 7.791825 21.441970 ( 0.0000, 0.0000, 0.0000) 39 O 5.154690 7.792037 21.440490 ( 0.0000, 0.0000, 0.0000) 40 O -0.007042 6.196890 25.830633 ( 0.0000, 0.0000, 0.0000) 41 O 4.438552 7.736067 24.751162 ( 0.0000, 0.0000, 0.0000) 42 O 1.946067 7.734399 24.747715 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001685 -0.000022 21.464058 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195949 1.517584 21.467703 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192901 0.000721 24.894517 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002768 1.724017 24.657953 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001966 3.096384 21.418732 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195474 4.663078 21.429331 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001739 6.230259 21.419911 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.195933 7.807679 21.468598 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.004292 7.604516 24.659801 ( 0.0000, 0.0000, 0.0000) 67 O 3.180427 0.015662 26.603802 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.193880 6.151435 24.566783 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195280 3.174622 24.562967 ( 0.0000, 0.0000, 1.1000) 70 O 1.945729 1.596634 24.735691 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003640 4.663698 24.668236 ( 0.0000, 0.0000, 1.1000) 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 10:15:17 -3.75 +inf -507.526175 3 1 +0.1753 iter: 2 10:16:16 -2.95 -2.42 -509.638156 3 1 -0.3680 iter: 3 10:17:15 -3.15 -1.93 -507.264370 3 1 -0.0051 iter: 4 10:18:15 -4.08 -3.30 -507.265011 2 1 -0.1002 iter: 5 10:19:15 -4.46 -3.44 -507.265679 2 1 -0.1731 iter: 6 10:20:14 -5.04 -3.57 -507.264597 2 1 -0.1545 iter: 7 10:21:14 -4.77 -3.54 -507.267468 2 1 -0.1830 iter: 8 10:22:13 -5.23 -3.39 -507.267239 2 1 -0.2614 iter: 9 10:23:13 -5.42 -3.71 -507.270544 2 1 -0.3335 iter: 10 10:24:13 -5.13 -3.54 -507.263108 2 1 -0.1038 iter: 11 10:25:12 -5.22 -3.82 -507.262369 2 1 -0.0151 iter: 12 10:26:12 -5.34 -3.72 -507.261566 2 1 +0.0451 iter: 13 10:27:11 -5.97 -3.72 -507.261653 2 1 +0.0018 iter: 14 10:28:10 -5.86 -3.88 -507.261933 2 1 -0.0350 iter: 15 10:29:09 -6.40 -3.88 -507.261733 1 1 -0.0411 iter: 16 10:30:09 -6.01 -3.99 -507.263494 2 1 -0.1263 iter: 17 10:31:08 -5.45 -3.90 -507.260759 2 1 +0.0802 iter: 18 10:32:07 -5.38 -3.87 -507.260254 2 1 +0.1454 iter: 19 10:33:07 -6.23 -3.88 -507.260418 2 1 +0.1270 iter: 20 10:34:06 -6.31 -3.90 -507.260569 2 1 +0.0892 iter: 21 10:35:05 -6.15 -3.68 -507.260348 2 1 +0.1052 iter: 22 10:36:05 -6.14 -4.00 -507.260854 2 1 +0.0520 Converged after 22 iterations. Dipole moment: (-54.611564, -45.705969, -0.214229) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.115068) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002894) 1 O ( 0.000000, 0.000000, 0.015525) 2 O ( 0.000000, 0.000000, -0.021861) 3 O ( 0.000000, 0.000000, -0.021856) 4 O ( 0.000000, 0.000000, 0.020418) 5 O ( 0.000000, 0.000000, 0.012929) 6 O ( 0.000000, 0.000000, -0.000110) 7 O ( 0.000000, 0.000000, -0.000129) 8 O ( 0.000000, 0.000000, -0.032400) 9 O ( 0.000000, 0.000000, -0.013983) 10 O ( 0.000000, 0.000000, -0.003061) 11 O ( 0.000000, 0.000000, -0.003139) 12 O ( 0.000000, 0.000000, -0.012033) 13 O ( 0.000000, 0.000000, -0.008967) 14 O ( 0.000000, 0.000000, 0.011462) 15 O ( 0.000000, 0.000000, -0.013352) 16 O ( 0.000000, 0.000000, -0.013352) 17 O ( 0.000000, 0.000000, 0.007930) 18 O ( 0.000000, 0.000000, 0.000849) 19 O ( 0.000000, 0.000000, 0.001647) 20 O ( 0.000000, 0.000000, 0.001636) 21 O ( 0.000000, 0.000000, -0.017857) 22 O ( 0.000000, 0.000000, -0.043042) 23 O ( 0.000000, 0.000000, -0.003806) 24 O ( 0.000000, 0.000000, -0.003776) 25 O ( 0.000000, 0.000000, 0.147842) 26 O ( 0.000000, 0.000000, -0.052813) 27 O ( 0.000000, 0.000000, -0.053740) 28 O ( 0.000000, 0.000000, -0.009420) 29 O ( 0.000000, 0.000000, 0.011440) 30 O ( 0.000000, 0.000000, -0.022109) 31 O ( 0.000000, 0.000000, -0.022094) 32 O ( 0.000000, 0.000000, 0.008051) 33 O ( 0.000000, 0.000000, 0.000806) 34 O ( 0.000000, 0.000000, -0.000102) 35 O ( 0.000000, 0.000000, -0.000139) 36 O ( 0.000000, 0.000000, -0.017733) 37 O ( 0.000000, 0.000000, -0.043670) 38 O ( 0.000000, 0.000000, -0.003019) 39 O ( 0.000000, 0.000000, -0.003101) 40 O ( 0.000000, 0.000000, 0.150382) 41 O ( 0.000000, 0.000000, -0.012979) 42 O ( 0.000000, 0.000000, -0.012776) 43 O ( 0.000000, 0.000000, 0.184044) 44 O ( 0.000000, 0.000000, 0.043287) 45 O ( 0.000000, 0.000000, 0.043454) 46 Ru ( 0.000000, 0.000000, -0.446390) 47 Ru ( 0.000000, 0.000000, 0.777917) 48 Ru ( 0.000000, 0.000000, -0.096333) 49 Ru ( 0.000000, 0.000000, 0.081955) 50 Ru ( 0.000000, 0.000000, -0.160315) 51 Ru ( 0.000000, 0.000000, 0.091447) 52 Ru ( 0.000000, 0.000000, 0.205707) 53 Ru ( 0.000000, 0.000000, 0.415885) 54 Ru ( 0.000000, 0.000000, -0.175919) 55 Ru ( 0.000000, 0.000000, -0.421162) 56 Ru ( 0.000000, 0.000000, -0.003075) 57 Ru ( 0.000000, 0.000000, 0.068330) 58 Ru ( 0.000000, 0.000000, -0.091807) 59 Ru ( 0.000000, 0.000000, 0.034514) 60 Ru ( 0.000000, 0.000000, -0.182811) 61 Ru ( 0.000000, 0.000000, 0.778930) 62 Ru ( 0.000000, 0.000000, -0.003704) 63 Ru ( 0.000000, 0.000000, 0.082240) 64 Ru ( 0.000000, 0.000000, -0.090764) 65 Ru ( 0.000000, 0.000000, 0.092271) 66 Ru ( 0.000000, 0.000000, 0.418222) 67 O ( 0.000000, 0.000000, 0.185601) 68 Ni ( 0.000000, 0.000000, -0.757853) 69 Ni ( 0.000000, 0.000000, -0.749277) 70 O ( 0.000000, 0.000000, -0.012037) 71 Ni ( 0.000000, 0.000000, -0.366528) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +377.911619 Potential: -528.408733 External: +0.000000 XC: -379.757024 Entropy (-ST): -0.386585 Local: +23.186576 -------------------------- Free energy: -507.454147 Extrapolated: -507.260854 Dipole-layer corrected work functions: 5.659326, 6.309277 eV Spin contamination: 4.477341 electrons Fermi level: -5.98430 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.08081 0.29109 -5.99531 0.18493 0 335 -6.02465 0.23049 -5.98675 0.17075 0 336 -5.94921 0.11047 -5.94715 0.10745 0 337 -5.92579 0.07894 -5.93735 0.09369 1 334 -6.03450 0.24395 -6.04815 0.26064 1 335 -5.99572 0.18561 -6.01479 0.21596 1 336 -5.95559 0.12009 -5.97934 0.15841 1 337 -5.93078 0.08511 -5.91667 0.06848 Gap: 0.007 eV Transition (v -> c): (s=1, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=1, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00020 0.00000 -0.31951 1 O 0.00039 0.00032 0.59918 2 O -0.49210 -0.01202 -0.67814 3 O 0.49215 -0.01186 -0.67805 4 O 0.00112 -0.00394 -0.01684 5 O -0.00085 -0.00267 0.50683 6 O 0.01960 -0.00239 -0.07574 7 O -0.02023 -0.00339 -0.07870 8 O 0.00370 0.00052 0.00487 9 O 0.00074 -0.00592 0.02098 10 O 0.00335 -0.00911 -0.00627 11 O -0.00955 -0.00657 -0.00792 12 O 0.01441 -0.00683 -0.00463 13 O -0.00015 -0.02593 -0.36997 14 O 0.00108 0.06347 0.46770 15 O -0.48653 0.00027 -0.68783 16 O 0.48699 0.00013 -0.68759 17 O 0.00153 0.00358 -0.00366 18 O -0.00287 0.01850 0.40228 19 O -0.06355 -0.00011 -0.03459 20 O 0.06220 -0.00018 -0.03911 21 O -0.00192 0.08128 -0.00571 22 O -0.00051 -0.03412 0.00247 23 O -0.02496 0.00064 -0.01457 24 O 0.01900 -0.00027 -0.01118 25 O -0.00535 0.07392 0.01491 26 O 0.03003 0.00362 0.01812 27 O -0.04192 -0.00059 0.01565 28 O -0.00018 0.02622 -0.36910 29 O 0.00109 -0.06359 0.46898 30 O -0.49131 0.01176 -0.67816 31 O 0.49152 0.01162 -0.67798 32 O 0.00147 -0.00205 -0.01427 33 O -0.00188 -0.01560 0.41068 34 O 0.01990 0.00179 -0.07553 35 O -0.02081 0.00292 -0.07902 36 O -0.00380 -0.07964 -0.00520 37 O 0.00240 0.05202 0.00712 38 O -0.00126 0.01465 -0.01159 39 O -0.00675 0.01267 -0.01201 40 O -0.00965 -0.07650 0.00690 41 O 0.01309 0.01704 0.00497 42 O -0.01003 0.01869 -0.00094 43 O 0.00021 -0.00049 1.35581 44 O 0.00052 -0.06957 1.41870 45 O 0.00018 0.06986 1.41858 46 Ru -0.00003 0.00059 1.64772 47 Ru -0.00089 0.08451 -2.50947 48 Ru -0.00058 -0.00123 0.25354 49 Ru 0.00098 -0.06720 -0.27836 50 Ru -0.00012 0.00064 0.02440 51 Ru 0.00057 -0.01922 -0.03446 52 Ru -0.00319 0.00205 -0.00550 53 Ru -0.00586 -0.00291 -0.00797 54 Ru 0.00004 -0.02352 1.68488 55 Ru -0.00154 -0.00050 -2.29938 56 Ru -0.00353 -0.05284 0.36824 57 Ru 0.00218 0.00160 -0.36712 58 Ru -0.00039 0.00073 -0.00566 59 Ru 0.00196 0.00114 -0.04350 60 Ru 0.00008 0.02313 1.68362 61 Ru -0.00083 -0.08418 -2.50985 62 Ru -0.00363 0.05493 0.37262 63 Ru 0.00117 0.06549 -0.27793 64 Ru -0.00081 -0.00109 -0.00641 65 Ru 0.00069 0.02077 -0.03622 66 Ru -0.00091 0.00553 -0.00845 67 O -0.00426 -0.00323 0.01279 68 Ni 0.00136 0.02108 0.02709 69 Ni -0.00230 -0.01535 0.03056 70 O -0.01622 -0.01953 0.01144 71 Ni -0.00256 0.00285 -0.01262 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196898 -0.000477 20.158965 ( 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 -0.003978 -0.000429 23.482342 ( 0.0000, 0.0000, 0.0000) 9 O 3.197189 0.000785 22.795196 ( 0.0000, 0.0000, 0.0000) 10 O 1.236356 1.534328 21.440415 ( 0.0000, 0.0000, 0.0000) 11 O 5.155248 1.533943 21.438340 ( 0.0000, 0.0000, 0.0000) 12 O 4.442153 1.591009 24.748264 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.195720 3.098845 20.173261 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.003787 3.150015 23.344235 ( 0.0000, 0.0000, 0.0000) 22 O 3.197307 3.099796 22.606423 ( 0.0000, 0.0000, 0.0000) 23 O 1.242788 4.662943 21.408927 ( 0.0000, 0.0000, 0.0000) 24 O 5.148021 4.663706 21.407719 ( 0.0000, 0.0000, 0.0000) 25 O -0.006193 3.135502 25.831061 ( 0.0000, 0.0000, 0.0000) 26 O 4.386297 4.662911 24.855851 ( 0.0000, 0.0000, 0.0000) 27 O 2.003291 4.662670 24.854299 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195429 6.227347 20.173664 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002647 6.177755 23.345320 ( 0.0000, 0.0000, 0.0000) 37 O 3.195802 6.226361 22.608670 ( 0.0000, 0.0000, 0.0000) 38 O 1.236648 7.792413 21.441299 ( 0.0000, 0.0000, 0.0000) 39 O 5.155173 7.792471 21.439788 ( 0.0000, 0.0000, 0.0000) 40 O -0.007648 6.191800 25.831222 ( 0.0000, 0.0000, 0.0000) 41 O 4.438308 7.737356 24.752282 ( 0.0000, 0.0000, 0.0000) 42 O 1.946490 7.735707 24.748394 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001579 -0.000301 21.465457 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195922 1.520059 21.468446 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192598 0.000587 24.893162 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003376 1.724294 24.658349 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001952 3.099470 21.418243 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195673 4.662681 21.427655 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001702 6.227254 21.419543 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.195905 7.805684 21.469343 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.004284 7.604630 24.659954 ( 0.0000, 0.0000, 0.0000) 67 O 3.180132 0.015452 26.602960 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.193970 6.153408 24.564838 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195119 3.173033 24.561316 ( 0.0000, 0.0000, 1.1000) 70 O 1.945799 1.595174 24.737164 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003801 4.664051 24.664172 ( 0.0000, 0.0000, 1.1000) 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 10:38:24 -2.52 +inf -515.425983 3 1 -0.5515 iter: 2 10:39:24 -1.48 -1.67 -589.650849 31 1 +0.2783 iter: 3 10:40:24 -1.77 -1.25 -507.366706 37 1 -0.2869 iter: 4 10:41:23 -2.42 -2.47 -507.219570 3 1 -0.2363 iter: 5 10:42:23 -2.96 -2.81 -507.221502 3 1 -0.1921 iter: 6 10:43:22 -3.56 -2.90 -507.220356 3 1 -0.1905 iter: 7 10:44:22 -4.00 -3.07 -507.206810 2 1 -0.1837 iter: 8 10:45:21 -4.45 -3.09 -507.213838 2 1 -0.1742 iter: 9 10:46:21 -4.30 -3.16 -507.218860 3 1 -0.1757 iter: 10 10:47:20 -4.20 -3.27 -507.237474 2 1 -0.2019 iter: 11 10:48:19 -4.96 -3.37 -507.236554 2 1 -0.2143 iter: 12 10:49:18 -4.84 -3.41 -507.242081 2 1 -0.3353 iter: 13 10:50:17 -4.81 -3.41 -507.238071 2 1 -0.0590 iter: 14 10:51:17 -4.84 -3.46 -507.243785 2 1 -0.0131 iter: 15 10:52:16 -4.30 -3.44 -507.256716 2 1 +0.1167 iter: 16 10:53:15 -4.71 -3.35 -507.258229 2 1 +0.0823 iter: 17 10:54:15 -4.77 -3.37 -507.262997 2 1 +0.0491 iter: 18 10:55:14 -4.98 -3.29 -507.252492 2 1 +0.1540 iter: 19 10:56:13 -5.22 -3.49 -507.252652 2 1 +0.1752 iter: 20 10:57:13 -5.11 -3.48 -507.254016 2 1 +0.2340 iter: 21 10:58:12 -5.57 -3.51 -507.254451 2 1 +0.1773 iter: 22 10:59:11 -5.50 -3.57 -507.255230 2 1 +0.1769 iter: 23 11:00:11 -4.96 -3.59 -507.259364 2 1 +0.1343 iter: 24 11:01:10 -5.12 -3.52 -507.256701 2 1 +0.1290 iter: 25 11:02:09 -5.12 -3.61 -507.260506 2 1 +0.0708 iter: 26 11:03:08 -5.27 -3.55 -507.258802 2 1 +0.0725 iter: 27 11:04:08 -4.88 -3.60 -507.263757 2 1 -0.0182 iter: 28 11:05:07 -5.00 -3.40 -507.261238 2 1 -0.0178 iter: 29 11:06:07 -5.01 -3.62 -507.262162 2 1 -0.1002 iter: 30 11:07:06 -4.68 -3.69 -507.261444 2 1 +0.1926 iter: 31 11:08:05 -5.30 -3.52 -507.262879 2 1 +0.1740 iter: 32 11:09:05 -5.52 -3.45 -507.261401 2 1 +0.1890 iter: 33 11:10:04 -5.44 -3.54 -507.260044 2 1 +0.1552 iter: 34 11:11:04 -5.55 -3.50 -507.259505 2 1 +0.1130 iter: 35 11:12:03 -5.79 -3.73 -507.259535 2 1 +0.0912 iter: 36 11:13:03 -5.71 -3.79 -507.260307 2 1 +0.0966 iter: 37 11:14:03 -5.44 -3.66 -507.259954 2 1 +0.0245 iter: 38 11:15:02 -5.21 -3.92 -507.261028 2 1 -0.0859 iter: 39 11:16:01 -5.14 -3.83 -507.259418 2 1 +0.1336 iter: 40 11:17:01 -4.80 -3.84 -507.259919 2 1 +0.3016 iter: 41 11:18:00 -4.97 -3.57 -507.262437 3 1 +0.3790 iter: 42 11:18:59 -5.71 -3.39 -507.260442 2 1 +0.2558 iter: 43 11:19:58 -5.30 -3.53 -507.265302 3 1 +0.3862 iter: 44 11:20:58 -4.99 -3.27 -507.263215 3 1 +0.1437 iter: 45 11:21:57 -4.34 -3.40 -507.271695 3 1 +0.6455 iter: 46 11:22:56 -4.33 -3.14 -507.268043 2 1 +0.7811 iter: 47 11:23:55 -5.00 -3.09 -507.270721 3 1 +0.6645 iter: 48 11:24:54 -4.85 -3.15 -507.256962 2 1 +0.6224 iter: 49 11:25:54 -4.81 -3.07 -507.252307 2 1 +0.5056 iter: 50 11:26:54 -5.02 -3.34 -507.253248 2 1 +0.3725 iter: 51 11:27:53 -4.72 -3.39 -507.257763 3 1 +0.6675 iter: 52 11:28:53 -4.57 -3.13 -507.248040 2 1 +0.7528 iter: 53 11:29:53 -4.80 -3.19 -507.251280 3 1 +0.5362 iter: 54 11:30:52 -3.72 -3.29 -507.271895 3 1 -0.3273 iter: 55 11:31:52 -3.85 -3.31 -507.258646 3 1 +0.3838 iter: 56 11:32:51 -4.11 -3.31 -507.262003 3 1 +0.6119 iter: 57 11:33:50 -5.18 -3.19 -507.263115 3 1 +0.5609 iter: 58 11:34:50 -5.22 -3.18 -507.261088 2 1 +0.4883 iter: 59 11:35:49 -4.52 -3.17 -507.246152 3 1 +0.5364 iter: 60 11:36:48 -4.60 -3.23 -507.250182 3 1 +0.2655 iter: 61 11:37:47 -4.90 -3.30 -507.254197 3 1 +0.1436 iter: 62 11:38:46 -4.10 -3.42 -507.248575 3 1 +0.5049 iter: 63 11:39:46 -4.13 -3.01 -507.248183 3 1 +0.0972 iter: 64 11:40:45 -4.32 -3.64 -507.240463 3 1 +0.4153 iter: 65 11:41:45 -3.58 -3.11 -507.221390 3 1 +0.6043 iter: 66 11:42:45 -3.21 -2.86 -507.253924 3 1 +0.0327 iter: 67 11:43:44 -2.90 -3.58 -507.317909 3 1 -0.4711 iter: 68 11:44:43 -3.97 -2.82 -507.297359 3 1 -0.3507 iter: 69 11:45:43 -4.37 -3.00 -507.304181 2 1 -0.4781 iter: 70 11:46:43 -4.11 -2.94 -507.301859 2 1 -0.6879 iter: 71 11:47:42 -4.17 -2.88 -507.294144 2 1 -0.7095 iter: 72 11:48:41 -4.32 -2.84 -507.309763 2 1 -0.8492 iter: 73 11:49:40 -4.24 -2.86 -507.269103 3 1 -0.7662 iter: 74 11:50:40 -4.32 -3.10 -507.269636 3 1 -0.7663 iter: 75 11:51:39 -4.77 -3.01 -507.268366 3 1 -0.7302 iter: 76 11:52:38 -4.62 -3.02 -507.258394 3 1 -0.6673 iter: 77 11:53:37 -4.59 -3.19 -507.253560 3 1 -0.6981 iter: 78 11:54:37 -4.35 -3.36 -507.262278 3 1 -0.7240 iter: 79 11:55:36 -4.35 -3.29 -507.274101 2 1 -0.7598 iter: 80 11:56:36 -5.05 -3.43 -507.273380 2 1 -0.7645 iter: 81 11:57:35 -4.89 -3.45 -507.280565 2 1 -0.8015 iter: 82 11:58:34 -5.05 -3.39 -507.273230 3 1 -0.7559 iter: 83 11:59:34 -5.23 -3.45 -507.274783 2 1 -0.7366 iter: 84 12:00:33 -5.07 -3.43 -507.277492 2 1 -0.8186 iter: 85 12:01:33 -4.45 -3.45 -507.290080 2 1 -0.9416 iter: 86 12:02:32 -4.68 -3.19 -507.296012 2 1 -0.9253 iter: 87 12:03:31 -4.82 -3.08 -507.294743 2 1 -0.9243 iter: 88 12:04:30 -4.74 -3.23 -507.294491 2 1 -0.8679 iter: 89 12:05:30 -4.77 -3.27 -507.290060 2 1 -0.8648 iter: 90 12:06:29 -5.16 -3.32 -507.288801 2 1 -0.8271 iter: 91 12:07:28 -4.46 -3.33 -507.283807 2 1 -0.7352 iter: 92 12:08:27 -5.21 -3.43 -507.283368 2 1 -0.7474 iter: 93 12:09:27 -5.09 -3.42 -507.283858 2 1 -0.7393 iter: 94 12:10:26 -4.98 -3.30 -507.281874 2 1 -0.6880 iter: 95 12:11:25 -5.53 -3.44 -507.280203 2 1 -0.6966 iter: 96 12:12:24 -5.32 -3.57 -507.278607 2 1 -0.6717 iter: 97 12:13:24 -5.23 -3.59 -507.277541 2 1 -0.6415 iter: 98 12:14:24 -5.26 -3.60 -507.276396 2 1 -0.6268 iter: 99 12:15:23 -5.40 -3.71 -507.276115 2 1 -0.5945 iter: 100 12:16:23 -5.54 -3.61 -507.274841 2 1 -0.5382 iter: 101 12:17:22 -6.17 -3.99 -507.275349 2 1 -0.5864 iter: 102 12:18:22 -5.43 -3.99 -507.276725 2 1 -0.6995 iter: 103 12:19:21 -4.51 -3.89 -507.274019 2 1 -0.2577 iter: 104 12:20:20 -4.16 -3.62 -507.277630 2 1 -0.7812 iter: 105 12:21:19 -4.31 -3.70 -507.277085 2 1 -0.8494 iter: 106 12:22:18 -4.78 -3.69 -507.276561 2 1 -0.6702 iter: 107 12:23:18 -4.48 -4.01 -507.274513 2 1 -0.4795 iter: 108 12:24:17 -4.53 -3.93 -507.277469 2 1 -0.7591 iter: 109 12:25:16 -3.82 -3.84 -507.280470 2 1 +0.0219 iter: 110 12:26:15 -3.49 -3.37 -507.275159 2 1 -0.8737 iter: 111 12:27:15 -3.13 -3.59 -507.198623 2 1 -1.2119 iter: 112 12:28:14 -3.23 -3.18 -507.277344 2 1 -0.6948 iter: 113 12:29:13 -3.78 -3.86 -507.278490 2 1 -0.6244 iter: 114 12:30:13 -4.57 -3.42 -507.276566 2 1 -0.6206 iter: 115 12:31:13 -4.79 -3.93 -507.275933 2 1 -0.5848 iter: 116 12:32:12 -5.00 -4.15 -507.275095 2 1 -0.5183 iter: 117 12:33:12 -5.80 -4.15 -507.275908 2 1 -0.5754 iter: 118 12:34:11 -5.40 -4.16 -507.277480 2 1 -0.6588 iter: 119 12:35:10 -4.26 -3.92 -507.275101 2 1 -0.1903 iter: 120 12:36:09 -3.88 -3.52 -507.277620 2 1 -0.7573 iter: 121 12:37:08 -3.59 -3.71 -507.259537 2 1 -0.9160 iter: 122 12:38:08 -3.77 -3.36 -507.277041 2 1 -0.6240 iter: 123 12:39:07 -4.11 -4.01 -507.276009 2 1 -0.5506 iter: 124 12:40:06 -4.80 -3.84 -507.275779 2 1 -0.5354 iter: 125 12:41:06 -5.12 -4.02 -507.275317 2 1 -0.5140 iter: 126 12:42:05 -5.53 -4.22 -507.274933 2 1 -0.4861 iter: 127 12:43:04 -5.53 -4.17 -507.276478 2 1 -0.5893 iter: 128 12:44:04 -4.78 -4.19 -507.273346 2 1 -0.3349 iter: 129 12:45:03 -4.19 -3.81 -507.278308 2 1 -0.7530 iter: 130 12:46:02 -3.64 -3.78 -507.283750 2 1 +0.2306 iter: 131 12:47:02 -3.27 -3.31 -507.265046 2 1 -0.9792 iter: 132 12:48:01 -2.50 -3.46 -507.329529 2 1 +1.6402 iter: 133 12:49:00 -2.71 -3.03 -507.282965 2 1 +0.2580 iter: 134 12:49:59 -3.85 -3.34 -507.351854 2 1 +1.0572 iter: 135 12:50:58 -3.69 -3.10 -507.276540 2 1 +0.0420 iter: 136 12:51:58 -3.38 -3.39 -507.276903 2 1 -0.6585 iter: 137 12:52:57 -3.86 -3.66 -507.278271 2 1 -0.7059 iter: 138 12:53:56 -4.87 -3.62 -507.275731 2 1 -0.5876 iter: 139 12:54:55 -4.94 -4.11 -507.273784 2 1 -0.4466 iter: 140 12:55:55 -5.91 -4.12 -507.273975 2 1 -0.4475 iter: 141 12:56:54 -5.62 -4.16 -507.274446 2 1 -0.4192 iter: 142 12:57:53 -5.50 -4.03 -507.274811 2 1 -0.3735 iter: 143 12:58:53 -5.52 -3.82 -507.273799 2 1 -0.3212 iter: 144 12:59:52 -6.06 -3.88 -507.274236 2 1 -0.3561 iter: 145 13:00:52 -5.88 -3.79 -507.274084 2 1 -0.3813 iter: 146 13:01:51 -5.78 -3.93 -507.273795 2 1 -0.3870 iter: 147 13:02:50 -6.16 -4.16 -507.273659 2 1 -0.3798 Converged after 147 iterations. Dipole moment: (-54.524442, -45.636943, -0.220358) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.392768) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002496) 1 O ( 0.000000, 0.000000, -0.000896) 2 O ( 0.000000, 0.000000, -0.014609) 3 O ( 0.000000, 0.000000, -0.014606) 4 O ( 0.000000, 0.000000, 0.022515) 5 O ( 0.000000, 0.000000, 0.011023) 6 O ( 0.000000, 0.000000, 0.000026) 7 O ( 0.000000, 0.000000, 0.000022) 8 O ( 0.000000, 0.000000, -0.032125) 9 O ( 0.000000, 0.000000, -0.013774) 10 O ( 0.000000, 0.000000, -0.003154) 11 O ( 0.000000, 0.000000, -0.003212) 12 O ( 0.000000, 0.000000, -0.012023) 13 O ( 0.000000, 0.000000, -0.004262) 14 O ( 0.000000, 0.000000, 0.005748) 15 O ( 0.000000, 0.000000, -0.004588) 16 O ( 0.000000, 0.000000, -0.004599) 17 O ( 0.000000, 0.000000, 0.008330) 18 O ( 0.000000, 0.000000, -0.000375) 19 O ( 0.000000, 0.000000, 0.002354) 20 O ( 0.000000, 0.000000, 0.002354) 21 O ( 0.000000, 0.000000, -0.014677) 22 O ( 0.000000, 0.000000, -0.043192) 23 O ( 0.000000, 0.000000, -0.003942) 24 O ( 0.000000, 0.000000, -0.003900) 25 O ( 0.000000, 0.000000, 0.145176) 26 O ( 0.000000, 0.000000, -0.052639) 27 O ( 0.000000, 0.000000, -0.053519) 28 O ( 0.000000, 0.000000, -0.004674) 29 O ( 0.000000, 0.000000, 0.005664) 30 O ( 0.000000, 0.000000, -0.015068) 31 O ( 0.000000, 0.000000, -0.015057) 32 O ( 0.000000, 0.000000, 0.008580) 33 O ( 0.000000, 0.000000, -0.000426) 34 O ( 0.000000, 0.000000, -0.000045) 35 O ( 0.000000, 0.000000, -0.000061) 36 O ( 0.000000, 0.000000, -0.014762) 37 O ( 0.000000, 0.000000, -0.043734) 38 O ( 0.000000, 0.000000, -0.003111) 39 O ( 0.000000, 0.000000, -0.003169) 40 O ( 0.000000, 0.000000, 0.147405) 41 O ( 0.000000, 0.000000, -0.013050) 42 O ( 0.000000, 0.000000, -0.012881) 43 O ( 0.000000, 0.000000, 0.166414) 44 O ( 0.000000, 0.000000, -0.029983) 45 O ( 0.000000, 0.000000, -0.023903) 46 Ru ( 0.000000, 0.000000, -0.411847) 47 Ru ( 0.000000, 0.000000, 0.603108) 48 Ru ( 0.000000, 0.000000, -0.065146) 49 Ru ( 0.000000, 0.000000, 0.064044) 50 Ru ( 0.000000, 0.000000, -0.166900) 51 Ru ( 0.000000, 0.000000, 0.094207) 52 Ru ( 0.000000, 0.000000, 0.199711) 53 Ru ( 0.000000, 0.000000, 0.410940) 54 Ru ( 0.000000, 0.000000, -0.035546) 55 Ru ( 0.000000, 0.000000, -0.779965) 56 Ru ( 0.000000, 0.000000, 0.029082) 57 Ru ( 0.000000, 0.000000, 0.049443) 58 Ru ( 0.000000, 0.000000, -0.089350) 59 Ru ( 0.000000, 0.000000, 0.028231) 60 Ru ( 0.000000, 0.000000, -0.051664) 61 Ru ( 0.000000, 0.000000, 0.655101) 62 Ru ( 0.000000, 0.000000, 0.028133) 63 Ru ( 0.000000, 0.000000, 0.063798) 64 Ru ( 0.000000, 0.000000, -0.087410) 65 Ru ( 0.000000, 0.000000, 0.095316) 66 Ru ( 0.000000, 0.000000, 0.411169) 67 O ( 0.000000, 0.000000, 0.184533) 68 Ni ( 0.000000, 0.000000, -0.758989) 69 Ni ( 0.000000, 0.000000, -0.752583) 70 O ( 0.000000, 0.000000, -0.012068) 71 Ni ( 0.000000, 0.000000, -0.339733) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +377.376904 Potential: -528.025330 External: +0.000000 XC: -379.624897 Entropy (-ST): -0.374730 Local: +23.187029 -------------------------- Free energy: -507.461024 Extrapolated: -507.273659 Dipole-layer corrected work functions: 5.657559, 6.326107 eV Spin contamination: 4.128649 electrons Fermi level: -5.99183 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.07842 0.28321 -6.05413 0.25887 0 335 -6.01562 0.20557 -6.00169 0.18304 0 336 -5.92704 0.07162 -5.95213 0.10377 0 337 -5.92365 0.06789 -5.92419 0.06847 1 334 -6.04196 0.24385 -6.07259 0.27804 1 335 -5.98951 0.16280 -6.04783 0.25133 1 336 -5.96053 0.11614 -6.00044 0.18098 1 337 -5.91375 0.05780 -5.92240 0.06654 No gap Forces in eV/Ang: 0 O -0.00022 0.00026 -0.31339 1 O 0.00028 -0.00007 0.40497 2 O -0.43949 0.00005 -0.67982 3 O 0.43952 0.00013 -0.67974 4 O -0.00174 0.00759 -0.02325 5 O -0.00073 -0.00295 0.51400 6 O 0.01954 -0.00005 -0.07355 7 O -0.02013 -0.00101 -0.07620 8 O 0.00233 -0.00021 -0.00914 9 O -0.00173 0.00208 -0.00873 10 O 0.01271 0.02512 0.00812 11 O -0.00616 0.02146 0.00774 12 O 0.03889 0.00286 -0.01193 13 O -0.00012 -0.02213 -0.36974 14 O 0.00099 0.02981 0.52581 15 O -0.59730 -0.00010 -0.69388 16 O 0.59777 -0.00021 -0.69366 17 O 0.00037 0.00111 -0.01115 18 O -0.00284 0.01986 0.39691 19 O -0.04933 0.00013 -0.02771 20 O 0.04796 0.00005 -0.03215 21 O -0.00890 -0.02486 0.02640 22 O -0.00169 0.01119 0.03598 23 O 0.03572 0.00097 -0.01329 24 O -0.02977 -0.00037 -0.01119 25 O -0.00099 -0.00910 -0.06397 26 O 0.00501 0.00301 -0.04152 27 O -0.01007 0.00454 -0.04792 28 O -0.00023 0.02211 -0.36911 29 O 0.00104 -0.02994 0.54928 30 O -0.45173 -0.00002 -0.68232 31 O 0.45192 -0.00009 -0.68215 32 O 0.00037 -0.00592 -0.01416 33 O -0.00187 -0.01671 0.40603 34 O 0.02175 -0.00083 -0.07209 35 O -0.02260 0.00024 -0.07523 36 O -0.00538 0.03532 0.02207 37 O -0.00026 -0.01652 0.02726 38 O 0.01743 -0.03131 0.00656 39 O -0.00995 -0.02676 0.00607 40 O -0.00312 0.01455 -0.06086 41 O 0.04399 -0.00034 -0.01251 42 O -0.04750 -0.00229 -0.01237 43 O 0.00021 -0.01737 1.49228 44 O 0.00033 0.12233 1.37181 45 O 0.00007 -0.10447 1.35331 46 Ru -0.00002 0.00854 1.65118 47 Ru -0.00069 0.09783 -2.30504 48 Ru -0.00024 -0.00201 0.28073 49 Ru 0.00085 -0.08539 -0.26971 50 Ru -0.00803 0.01479 0.00323 51 Ru -0.00038 -0.10051 -0.04984 52 Ru -0.00093 0.00546 0.07378 53 Ru 0.00094 0.09484 0.02567 54 Ru 0.00004 -0.02327 1.70366 55 Ru -0.00142 0.00933 -2.50238 56 Ru -0.00347 -0.03476 0.40283 57 Ru 0.00225 -0.00028 -0.36984 58 Ru -0.00336 -0.09547 -0.00152 59 Ru -0.00217 0.02316 -0.03327 60 Ru 0.00006 0.01469 1.70566 61 Ru -0.00066 -0.10851 -2.34226 62 Ru -0.00364 0.03694 0.41313 63 Ru 0.00110 0.08578 -0.26683 64 Ru -0.00471 0.09254 -0.00440 65 Ru -0.00035 0.08927 -0.05324 66 Ru -0.00155 -0.09090 0.02630 67 O -0.00114 -0.00202 -0.00227 68 Ni -0.00120 -0.02698 0.06049 69 Ni -0.00427 0.02820 0.06188 70 O -0.05386 0.00169 -0.00032 71 Ni -0.00347 -0.00346 0.05081 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196852 -0.000330 20.157771 ( 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 -0.004055 -0.000448 23.481699 ( 0.0000, 0.0000, 0.0000) 9 O 3.197150 0.000901 22.795098 ( 0.0000, 0.0000, 0.0000) 10 O 1.236866 1.534592 21.440511 ( 0.0000, 0.0000, 0.0000) 11 O 5.154916 1.534111 21.438477 ( 0.0000, 0.0000, 0.0000) 12 O 4.442740 1.591168 24.748102 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.195669 3.099025 20.173485 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.003814 3.147953 23.344437 ( 0.0000, 0.0000, 0.0000) 22 O 3.197269 3.100148 22.606812 ( 0.0000, 0.0000, 0.0000) 23 O 1.243365 4.662936 21.409319 ( 0.0000, 0.0000, 0.0000) 24 O 5.147570 4.663705 21.407990 ( 0.0000, 0.0000, 0.0000) 25 O -0.006044 3.132580 25.830553 ( 0.0000, 0.0000, 0.0000) 26 O 4.387273 4.662825 24.853257 ( 0.0000, 0.0000, 0.0000) 27 O 2.002537 4.662653 24.851646 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195373 6.227133 20.174032 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002534 6.179795 23.345480 ( 0.0000, 0.0000, 0.0000) 37 O 3.195709 6.225561 22.609004 ( 0.0000, 0.0000, 0.0000) 38 O 1.237274 7.792011 21.441527 ( 0.0000, 0.0000, 0.0000) 39 O 5.154773 7.792164 21.440025 ( 0.0000, 0.0000, 0.0000) 40 O -0.007403 6.194780 25.830970 ( 0.0000, 0.0000, 0.0000) 41 O 4.438891 7.736987 24.751816 ( 0.0000, 0.0000, 0.0000) 42 O 1.945815 7.735303 24.748115 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001650 -0.000133 21.465146 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195934 1.518354 21.467639 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192710 0.000706 24.894324 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003121 1.724581 24.657998 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001969 3.097656 21.418520 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195579 4.662942 21.428089 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001737 6.229034 21.419748 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.195916 7.807143 21.468497 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.004303 7.604183 24.659720 ( 0.0000, 0.0000, 0.0000) 67 O 3.180256 0.015521 26.603354 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.193934 6.152481 24.566686 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195164 3.173825 24.563047 ( 0.0000, 0.0000, 1.1000) 70 O 1.945238 1.595630 24.736630 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003749 4.663875 24.666455 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:05:09 -3.24 +inf -508.238516 3 1 -0.1410 iter: 2 13:06:08 -2.35 -2.11 -518.060122 3 1 -1.0204 iter: 3 13:07:08 -2.57 -1.60 -507.299403 3 1 -0.3840 iter: 4 13:08:07 -3.33 -2.89 -507.284518 3 1 -0.4111 iter: 5 13:09:06 -3.68 -3.18 -507.282807 2 1 -0.4426 iter: 6 13:10:05 -4.39 -3.34 -507.286269 2 1 -0.4834 iter: 7 13:11:05 -4.53 -3.22 -507.278617 2 1 -0.4525 iter: 8 13:12:04 -5.05 -3.52 -507.277714 2 1 -0.4449 iter: 9 13:13:04 -5.17 -3.58 -507.277104 2 1 -0.4228 iter: 10 13:14:03 -5.42 -3.60 -507.276827 2 1 -0.4168 iter: 11 13:15:03 -5.66 -3.60 -507.276211 2 1 -0.4063 iter: 12 13:16:02 -5.74 -3.76 -507.275879 2 1 -0.4007 iter: 13 13:17:01 -5.85 -3.88 -507.275604 2 1 -0.3878 iter: 14 13:18:01 -6.00 -3.95 -507.275573 2 1 -0.3877 iter: 15 13:19:00 -6.12 -3.98 -507.275634 2 1 -0.3826 iter: 16 13:19:59 -6.34 -3.95 -507.275705 2 1 -0.3930 iter: 17 13:20:58 -6.73 -4.06 -507.275724 2 1 -0.3966 Converged after 17 iterations. Dipole moment: (-54.555889, -45.682371, -0.216671) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.392020) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002973) 1 O ( 0.000000, 0.000000, -0.001453) 2 O ( 0.000000, 0.000000, -0.014518) 3 O ( 0.000000, 0.000000, -0.014513) 4 O ( 0.000000, 0.000000, 0.022230) 5 O ( 0.000000, 0.000000, 0.010707) 6 O ( 0.000000, 0.000000, -0.000027) 7 O ( 0.000000, 0.000000, -0.000033) 8 O ( 0.000000, 0.000000, -0.031344) 9 O ( 0.000000, 0.000000, -0.013807) 10 O ( 0.000000, 0.000000, -0.002590) 11 O ( 0.000000, 0.000000, -0.002655) 12 O ( 0.000000, 0.000000, -0.011788) 13 O ( 0.000000, 0.000000, -0.003374) 14 O ( 0.000000, 0.000000, 0.005448) 15 O ( 0.000000, 0.000000, -0.003478) 16 O ( 0.000000, 0.000000, -0.003487) 17 O ( 0.000000, 0.000000, 0.008188) 18 O ( 0.000000, 0.000000, -0.000634) 19 O ( 0.000000, 0.000000, 0.002402) 20 O ( 0.000000, 0.000000, 0.002401) 21 O ( 0.000000, 0.000000, -0.015460) 22 O ( 0.000000, 0.000000, -0.043622) 23 O ( 0.000000, 0.000000, -0.003923) 24 O ( 0.000000, 0.000000, -0.003884) 25 O ( 0.000000, 0.000000, 0.145121) 26 O ( 0.000000, 0.000000, -0.052873) 27 O ( 0.000000, 0.000000, -0.053752) 28 O ( 0.000000, 0.000000, -0.004089) 29 O ( 0.000000, 0.000000, 0.005400) 30 O ( 0.000000, 0.000000, -0.014783) 31 O ( 0.000000, 0.000000, -0.014772) 32 O ( 0.000000, 0.000000, 0.008283) 33 O ( 0.000000, 0.000000, -0.000678) 34 O ( 0.000000, 0.000000, 0.000077) 35 O ( 0.000000, 0.000000, 0.000059) 36 O ( 0.000000, 0.000000, -0.015200) 37 O ( 0.000000, 0.000000, -0.043848) 38 O ( 0.000000, 0.000000, -0.002544) 39 O ( 0.000000, 0.000000, -0.002611) 40 O ( 0.000000, 0.000000, 0.147565) 41 O ( 0.000000, 0.000000, -0.012722) 42 O ( 0.000000, 0.000000, -0.012535) 43 O ( 0.000000, 0.000000, 0.166186) 44 O ( 0.000000, 0.000000, -0.024675) 45 O ( 0.000000, 0.000000, -0.030534) 46 Ru ( 0.000000, 0.000000, -0.424140) 47 Ru ( 0.000000, 0.000000, 0.641236) 48 Ru ( 0.000000, 0.000000, -0.062898) 49 Ru ( 0.000000, 0.000000, 0.061399) 50 Ru ( 0.000000, 0.000000, -0.143076) 51 Ru ( 0.000000, 0.000000, 0.086631) 52 Ru ( 0.000000, 0.000000, 0.201032) 53 Ru ( 0.000000, 0.000000, 0.411989) 54 Ru ( 0.000000, 0.000000, -0.025591) 55 Ru ( 0.000000, 0.000000, -0.790369) 56 Ru ( 0.000000, 0.000000, 0.027553) 57 Ru ( 0.000000, 0.000000, 0.047695) 58 Ru ( 0.000000, 0.000000, -0.089798) 59 Ru ( 0.000000, 0.000000, 0.034846) 60 Ru ( 0.000000, 0.000000, -0.027247) 61 Ru ( 0.000000, 0.000000, 0.603505) 62 Ru ( 0.000000, 0.000000, 0.027899) 63 Ru ( 0.000000, 0.000000, 0.062545) 64 Ru ( 0.000000, 0.000000, -0.088713) 65 Ru ( 0.000000, 0.000000, 0.088683) 66 Ru ( 0.000000, 0.000000, 0.414175) 67 O ( 0.000000, 0.000000, 0.183788) 68 Ni ( 0.000000, 0.000000, -0.761206) 69 Ni ( 0.000000, 0.000000, -0.753753) 70 O ( 0.000000, 0.000000, -0.011801) 71 Ni ( 0.000000, 0.000000, -0.349764) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +377.822813 Potential: -528.400789 External: +0.000000 XC: -379.693902 Entropy (-ST): -0.372752 Local: +23.182529 -------------------------- Free energy: -507.462101 Extrapolated: -507.275724 Dipole-layer corrected work functions: 5.659440, 6.316801 eV Spin contamination: 4.106330 electrons Fermi level: -5.98812 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.07321 0.28192 -6.05700 0.26620 0 335 -6.01138 0.20475 -5.99814 0.18331 0 336 -5.92346 0.07177 -5.94917 0.10484 0 337 -5.91864 0.06649 -5.91842 0.06626 1 334 -6.04011 0.24627 -6.07531 0.28372 1 335 -5.98513 0.16168 -6.04234 0.24911 1 336 -5.95769 0.11745 -5.99510 0.17828 1 337 -5.90706 0.05501 -5.91786 0.06566 No gap Forces in eV/Ang: 0 O -0.00027 0.00083 -0.30960 1 O 0.00031 -0.00511 0.40890 2 O -0.44466 -0.00395 -0.67846 3 O 0.44471 -0.00386 -0.67837 4 O -0.00100 0.00299 -0.01658 5 O -0.00062 -0.00298 0.51790 6 O 0.01999 0.00153 -0.07630 7 O -0.02061 0.00057 -0.07910 8 O 0.00082 0.00218 -0.01967 9 O -0.00179 0.00508 -0.03463 10 O 0.00447 0.02873 0.00271 11 O 0.00291 0.02407 0.00261 12 O 0.03561 -0.00486 -0.00705 13 O -0.00015 -0.02411 -0.37010 14 O 0.00101 0.04008 0.54245 15 O -0.61134 0.00106 -0.69644 16 O 0.61181 0.00095 -0.69624 17 O 0.00017 -0.00177 -0.02399 18 O -0.00282 0.01675 0.39528 19 O -0.04773 -0.00035 -0.02469 20 O 0.04637 -0.00044 -0.02929 21 O -0.00504 -0.08067 -0.00361 22 O -0.00076 0.02782 0.02277 23 O 0.04941 0.00051 -0.00476 24 O -0.04129 0.00013 -0.00465 25 O -0.00245 -0.01959 -0.03697 26 O 0.01850 0.00049 -0.04882 27 O -0.01809 0.00424 -0.05228 28 O -0.00026 0.02366 -0.36949 29 O 0.00103 -0.03448 0.53069 30 O -0.43823 0.00265 -0.67751 31 O 0.43843 0.00256 -0.67734 32 O 0.00012 -0.00166 -0.01419 33 O -0.00185 -0.01307 0.40569 34 O 0.01948 -0.00195 -0.07784 35 O -0.02037 -0.00087 -0.08115 36 O -0.00209 0.08796 -0.00746 37 O -0.00021 -0.04030 0.01018 38 O 0.01076 -0.03681 0.00224 39 O -0.00169 -0.03199 0.00178 40 O -0.00340 0.03090 -0.03111 41 O 0.04454 0.00214 -0.00919 42 O -0.04900 -0.00205 -0.00957 43 O 0.00020 0.00835 1.50443 44 O 0.00037 0.11452 1.36860 45 O 0.00011 -0.12431 1.37529 46 Ru 0.00001 0.00313 1.63397 47 Ru -0.00071 0.17126 -2.33791 48 Ru -0.00048 -0.00119 0.26738 49 Ru 0.00096 -0.08416 -0.27529 50 Ru -0.00336 0.00476 0.01098 51 Ru -0.00117 -0.03063 -0.01930 52 Ru -0.00269 0.00184 0.01705 53 Ru -0.00329 0.05633 0.01866 54 Ru 0.00002 -0.02258 1.70080 55 Ru -0.00142 -0.01576 -2.51212 56 Ru -0.00354 -0.03183 0.41355 57 Ru 0.00221 0.00203 -0.36167 58 Ru -0.00165 -0.02619 -0.00315 59 Ru -0.00019 0.00730 -0.03674 60 Ru 0.00006 0.01975 1.69764 61 Ru -0.00066 -0.15501 -2.30592 62 Ru -0.00368 0.03467 0.41790 63 Ru 0.00123 0.08226 -0.27245 64 Ru -0.00190 0.02620 -0.00429 65 Ru -0.00136 0.02964 -0.02078 66 Ru -0.00079 -0.05069 0.01605 67 O -0.00092 -0.00200 0.01632 68 Ni -0.00055 -0.01356 0.02693 69 Ni -0.00380 0.01569 0.02895 70 O -0.05301 0.00192 -0.00094 71 Ni -0.00313 -0.00058 0.00732 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196666 0.000087 20.152455 ( 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 -0.004393 -0.000499 23.478612 ( 0.0000, 0.0000, 0.0000) 9 O 3.196954 0.001504 22.793106 ( 0.0000, 0.0000, 0.0000) 10 O 1.239096 1.536063 21.440930 ( 0.0000, 0.0000, 0.0000) 11 O 5.153548 1.535094 21.439081 ( 0.0000, 0.0000, 0.0000) 12 O 4.445963 1.592256 24.746683 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.195463 3.099287 20.173341 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.003880 3.137704 23.344031 ( 0.0000, 0.0000, 0.0000) 22 O 3.197118 3.101717 22.610166 ( 0.0000, 0.0000, 0.0000) 23 O 1.246880 4.662897 21.410986 ( 0.0000, 0.0000, 0.0000) 24 O 5.144700 4.663704 21.409085 ( 0.0000, 0.0000, 0.0000) 25 O -0.005521 3.121002 25.828496 ( 0.0000, 0.0000, 0.0000) 26 O 4.391676 4.662404 24.841195 ( 0.0000, 0.0000, 0.0000) 27 O 1.999163 4.662636 24.839345 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195139 6.226786 20.174957 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.001947 6.189891 23.344865 ( 0.0000, 0.0000, 0.0000) 37 O 3.195301 6.221839 22.611875 ( 0.0000, 0.0000, 0.0000) 38 O 1.240079 7.789843 21.442524 ( 0.0000, 0.0000, 0.0000) 39 O 5.153075 7.790476 21.441063 ( 0.0000, 0.0000, 0.0000) 40 O -0.006461 6.206827 25.830085 ( 0.0000, 0.0000, 0.0000) 41 O 4.442247 7.734932 24.749060 ( 0.0000, 0.0000, 0.0000) 42 O 1.941967 7.733030 24.746140 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001872 0.000400 21.464132 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195974 1.511641 21.463985 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193112 0.001154 24.898110 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002164 1.725200 24.656519 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002024 3.090992 21.419592 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195243 4.663737 21.428404 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001852 6.235609 21.420491 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.195947 7.813041 21.464700 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.004386 7.602982 24.658642 ( 0.0000, 0.0000, 0.0000) 67 O 3.180769 0.015804 26.606981 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.193797 6.148494 24.574362 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195333 3.177282 24.570249 ( 0.0000, 0.0000, 1.1000) 70 O 1.941902 1.598227 24.733510 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003569 4.663178 24.675725 ( 0.0000, 0.0000, 1.1000) 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 13:23:17 -2.33 +inf -507.876405 3 1 +0.0802 iter: 2 13:24:17 -2.44 -2.23 -513.250652 4 1 -0.3124 iter: 3 13:25:16 -2.75 -1.73 -507.282526 3 1 -0.0665 iter: 4 13:26:15 -3.55 -2.88 -507.270368 2 1 -0.0596 iter: 5 13:27:15 -3.87 -3.05 -507.264043 2 1 -0.0616 iter: 6 13:28:15 -4.29 -3.17 -507.263374 2 1 -0.1125 iter: 7 13:29:14 -4.45 -3.21 -507.268246 2 1 -0.1137 iter: 8 13:30:13 -5.08 -3.11 -507.262979 2 1 -0.1665 iter: 9 13:31:13 -4.99 -3.34 -507.263416 2 1 -0.2195 iter: 10 13:32:12 -4.83 -3.43 -507.264578 2 1 -0.2924 iter: 11 13:33:12 -5.05 -3.50 -507.267213 2 1 -0.3736 iter: 12 13:34:11 -5.75 -3.48 -507.266379 2 1 -0.3652 iter: 13 13:35:10 -5.78 -3.53 -507.266522 2 1 -0.3773 iter: 14 13:36:09 -5.45 -3.55 -507.266669 2 1 -0.4163 iter: 15 13:37:08 -5.54 -3.60 -507.266465 2 1 -0.4206 iter: 16 13:38:08 -5.67 -3.63 -507.266171 2 1 -0.4165 iter: 17 13:39:07 -5.80 -3.64 -507.266163 2 1 -0.4076 iter: 18 13:40:06 -5.85 -3.66 -507.265628 2 1 -0.4052 iter: 19 13:41:06 -5.69 -3.81 -507.265630 2 1 -0.4073 iter: 20 13:42:05 -5.98 -3.89 -507.265583 2 1 -0.4115 iter: 21 13:43:05 -6.30 -3.94 -507.265717 2 1 -0.4115 iter: 22 13:44:04 -6.40 -3.91 -507.265699 2 1 -0.4191 iter: 23 13:45:03 -6.37 -4.03 -507.265756 2 1 -0.4221 Converged after 23 iterations. Dipole moment: (-54.671326, -45.840011, -0.206522) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.414278) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003501) 1 O ( 0.000000, 0.000000, -0.000779) 2 O ( 0.000000, 0.000000, -0.015899) 3 O ( 0.000000, 0.000000, -0.015893) 4 O ( 0.000000, 0.000000, 0.022924) 5 O ( 0.000000, 0.000000, 0.011574) 6 O ( 0.000000, 0.000000, -0.000074) 7 O ( 0.000000, 0.000000, -0.000080) 8 O ( 0.000000, 0.000000, -0.031802) 9 O ( 0.000000, 0.000000, -0.014321) 10 O ( 0.000000, 0.000000, -0.002385) 11 O ( 0.000000, 0.000000, -0.002487) 12 O ( 0.000000, 0.000000, -0.011940) 13 O ( 0.000000, 0.000000, -0.004405) 14 O ( 0.000000, 0.000000, 0.005390) 15 O ( 0.000000, 0.000000, -0.004625) 16 O ( 0.000000, 0.000000, -0.004633) 17 O ( 0.000000, 0.000000, 0.008235) 18 O ( 0.000000, 0.000000, -0.000580) 19 O ( 0.000000, 0.000000, 0.002515) 20 O ( 0.000000, 0.000000, 0.002518) 21 O ( 0.000000, 0.000000, -0.019717) 22 O ( 0.000000, 0.000000, -0.045370) 23 O ( 0.000000, 0.000000, -0.004045) 24 O ( 0.000000, 0.000000, -0.004027) 25 O ( 0.000000, 0.000000, 0.153033) 26 O ( 0.000000, 0.000000, -0.054895) 27 O ( 0.000000, 0.000000, -0.055831) 28 O ( 0.000000, 0.000000, -0.004855) 29 O ( 0.000000, 0.000000, 0.005370) 30 O ( 0.000000, 0.000000, -0.016148) 31 O ( 0.000000, 0.000000, -0.016134) 32 O ( 0.000000, 0.000000, 0.008401) 33 O ( 0.000000, 0.000000, -0.000645) 34 O ( 0.000000, 0.000000, -0.000065) 35 O ( 0.000000, 0.000000, -0.000089) 36 O ( 0.000000, 0.000000, -0.019370) 37 O ( 0.000000, 0.000000, -0.046322) 38 O ( 0.000000, 0.000000, -0.002315) 39 O ( 0.000000, 0.000000, -0.002428) 40 O ( 0.000000, 0.000000, 0.156130) 41 O ( 0.000000, 0.000000, -0.012796) 42 O ( 0.000000, 0.000000, -0.012520) 43 O ( 0.000000, 0.000000, 0.169213) 44 O ( 0.000000, 0.000000, -0.024835) 45 O ( 0.000000, 0.000000, -0.024373) 46 Ru ( 0.000000, 0.000000, -0.444795) 47 Ru ( 0.000000, 0.000000, 0.639494) 48 Ru ( 0.000000, 0.000000, -0.064192) 49 Ru ( 0.000000, 0.000000, 0.064202) 50 Ru ( 0.000000, 0.000000, -0.142044) 51 Ru ( 0.000000, 0.000000, 0.095457) 52 Ru ( 0.000000, 0.000000, 0.216428) 53 Ru ( 0.000000, 0.000000, 0.438538) 54 Ru ( 0.000000, 0.000000, -0.038349) 55 Ru ( 0.000000, 0.000000, -0.787215) 56 Ru ( 0.000000, 0.000000, 0.026294) 57 Ru ( 0.000000, 0.000000, 0.052339) 58 Ru ( 0.000000, 0.000000, -0.094233) 59 Ru ( 0.000000, 0.000000, 0.026977) 60 Ru ( 0.000000, 0.000000, -0.046024) 61 Ru ( 0.000000, 0.000000, 0.641384) 62 Ru ( 0.000000, 0.000000, 0.025747) 63 Ru ( 0.000000, 0.000000, 0.064341) 64 Ru ( 0.000000, 0.000000, -0.093486) 65 Ru ( 0.000000, 0.000000, 0.094610) 66 Ru ( 0.000000, 0.000000, 0.443556) 67 O ( 0.000000, 0.000000, 0.191214) 68 Ni ( 0.000000, 0.000000, -0.778979) 69 Ni ( 0.000000, 0.000000, -0.768725) 70 O ( 0.000000, 0.000000, -0.011822) 71 Ni ( 0.000000, 0.000000, -0.417999) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +379.023308 Potential: -529.310623 External: +0.000000 XC: -379.972501 Entropy (-ST): -0.373098 Local: +23.180609 -------------------------- Free energy: -507.452305 Extrapolated: -507.265756 Dipole-layer corrected work functions: 5.660912, 6.287482 eV Spin contamination: 4.273552 electrons Fermi level: -5.97420 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.05838 0.28113 -6.03998 0.26282 0 335 -6.00139 0.21090 -5.98564 0.18566 0 336 -5.91144 0.07394 -5.93980 0.11150 0 337 -5.90906 0.07124 -5.90742 0.06942 1 334 -6.02540 0.24525 -6.05719 0.28008 1 335 -5.96790 0.15618 -6.03128 0.25267 1 336 -5.94053 0.11258 -5.98084 0.17772 1 337 -5.89315 0.05503 -5.90341 0.06511 No gap Forces in eV/Ang: 0 O -0.00025 -0.00014 -0.30758 1 O 0.00045 0.00013 0.41536 2 O -0.44332 -0.00582 -0.67959 3 O 0.44338 -0.00572 -0.67944 4 O 0.00481 -0.00877 0.01694 5 O -0.00058 -0.00343 0.52775 6 O 0.02375 0.00585 -0.07831 7 O -0.02451 0.00494 -0.08201 8 O -0.00208 0.00256 0.03288 9 O 0.00278 -0.01168 0.02440 10 O -0.03193 -0.06197 -0.03331 11 O 0.01004 -0.05093 -0.03575 12 O -0.07853 -0.03919 0.03134 13 O -0.00015 -0.02096 -0.36889 14 O 0.00112 0.03167 0.52921 15 O -0.60377 0.00125 -0.69497 16 O 0.60424 0.00110 -0.69479 17 O 0.00370 -0.02486 -0.01371 18 O -0.00292 0.01412 0.40901 19 O -0.04951 0.00048 -0.02767 20 O 0.04812 0.00035 -0.03266 21 O 0.00046 0.18218 -0.07719 22 O 0.00343 -0.07364 -0.07871 23 O -0.10533 -0.00142 -0.00159 24 O 0.08321 0.00008 -0.00003 25 O -0.00424 0.12540 0.14591 26 O -0.00360 0.00240 0.05834 27 O -0.00907 -0.00444 0.05387 28 O -0.00017 0.02131 -0.36902 29 O 0.00112 -0.03123 0.53413 30 O -0.44097 0.00460 -0.67923 31 O 0.44119 0.00451 -0.67903 32 O 0.00365 0.03204 -0.03233 33 O -0.00199 -0.01144 0.41679 34 O 0.02288 -0.00691 -0.07627 35 O -0.02397 -0.00580 -0.08056 36 O -0.00770 -0.18408 -0.06375 37 O 0.00775 0.10936 -0.05839 38 O -0.04588 0.08049 -0.03957 39 O 0.01919 0.06832 -0.04021 40 O -0.00505 -0.13760 0.12764 41 O -0.08246 0.04926 0.04435 42 O 0.08702 0.04979 0.02977 43 O 0.00022 -0.00247 1.49763 44 O 0.00038 0.10985 1.36018 45 O 0.00014 -0.10752 1.35984 46 Ru 0.00003 0.00167 1.63257 47 Ru -0.00078 0.16310 -2.33402 48 Ru -0.00088 -0.00187 0.19434 49 Ru 0.00121 -0.07825 -0.28280 50 Ru 0.01855 -0.03009 0.02166 51 Ru 0.00345 0.21516 0.09504 52 Ru -0.01267 -0.01195 -0.10194 53 Ru -0.02114 -0.17946 -0.04627 54 Ru 0.00001 -0.01714 1.70430 55 Ru -0.00146 -0.00409 -2.50994 56 Ru -0.00373 -0.03276 0.41258 57 Ru 0.00207 0.00127 -0.35973 58 Ru 0.00633 0.21366 -0.00621 59 Ru 0.01137 -0.04555 0.00412 60 Ru 0.00007 0.01557 1.70275 61 Ru -0.00077 -0.15904 -2.33557 62 Ru -0.00376 0.03493 0.42078 63 Ru 0.00147 0.07726 -0.28132 64 Ru 0.00867 -0.21009 -0.00068 65 Ru 0.00435 -0.19007 0.10240 66 Ru -0.00146 0.18191 -0.05592 67 O -0.00709 -0.00514 0.00800 68 Ni 0.00505 0.09512 -0.07692 69 Ni 0.00060 -0.08452 -0.06858 70 O 0.09187 -0.05420 0.04739 71 Ni 0.00052 0.01636 -0.13168 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196816 -0.000218 20.156275 ( 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 -0.004117 -0.000417 23.480851 ( 0.0000, 0.0000, 0.0000) 9 O 3.197094 0.001042 22.794455 ( 0.0000, 0.0000, 0.0000) 10 O 1.237367 1.535047 21.440504 ( 0.0000, 0.0000, 0.0000) 11 O 5.154610 1.534440 21.438497 ( 0.0000, 0.0000, 0.0000) 12 O 4.443740 1.591157 24.747819 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.195640 3.099033 20.173201 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.003903 3.145465 23.344062 ( 0.0000, 0.0000, 0.0000) 22 O 3.197231 3.100493 22.607564 ( 0.0000, 0.0000, 0.0000) 23 O 1.244323 4.662932 21.409610 ( 0.0000, 0.0000, 0.0000) 24 O 5.146768 4.663707 21.408166 ( 0.0000, 0.0000, 0.0000) 25 O -0.005978 3.130129 25.830177 ( 0.0000, 0.0000, 0.0000) 26 O 4.388680 4.662759 24.850000 ( 0.0000, 0.0000, 0.0000) 27 O 2.001288 4.662685 24.848259 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195336 6.227086 20.174000 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002471 6.182346 23.345057 ( 0.0000, 0.0000, 0.0000) 37 O 3.195646 6.224744 22.609580 ( 0.0000, 0.0000, 0.0000) 38 O 1.237927 7.791375 21.441607 ( 0.0000, 0.0000, 0.0000) 39 O 5.154370 7.791652 21.440106 ( 0.0000, 0.0000, 0.0000) 40 O -0.007271 6.197428 25.830853 ( 0.0000, 0.0000, 0.0000) 41 O 4.440015 7.736805 24.751271 ( 0.0000, 0.0000, 0.0000) 42 O 1.944549 7.735023 24.747677 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001683 -0.000047 21.465263 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195943 1.517000 21.466745 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192712 0.000806 24.895285 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003033 1.724942 24.657666 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001983 3.096454 21.418721 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195543 4.663079 21.427596 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001762 6.230229 21.419877 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.195923 7.808381 21.467564 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.004342 7.603778 24.659416 ( 0.0000, 0.0000, 0.0000) 67 O 3.180326 0.015531 26.604350 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.193918 6.151780 24.568785 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195149 3.174489 24.565101 ( 0.0000, 0.0000, 1.1000) 70 O 1.944034 1.595957 24.736145 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003753 4.663767 24.668283 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:47:20 -2.58 +inf -507.302341 2 1 -0.3355 iter: 2 13:48:19 -3.44 -2.90 -507.298140 3 1 -0.2775 iter: 3 13:49:18 -3.89 -2.94 -507.301533 3 1 -0.2919 iter: 4 13:50:18 -4.22 -2.90 -507.277070 2 1 -0.3164 iter: 5 13:51:17 -4.52 -3.26 -507.276179 2 1 -0.3500 iter: 6 13:52:16 -4.96 -3.38 -507.275880 2 1 -0.3476 iter: 7 13:53:15 -5.07 -3.40 -507.278118 2 1 -0.3819 iter: 8 13:54:15 -5.08 -3.28 -507.275020 2 1 -0.3693 iter: 9 13:55:15 -5.31 -3.58 -507.275128 2 1 -0.3808 iter: 10 13:56:14 -5.43 -3.64 -507.275666 2 1 -0.4076 iter: 11 13:57:14 -5.74 -3.69 -507.275941 2 1 -0.4247 iter: 12 13:58:13 -6.07 -3.67 -507.275937 2 1 -0.4238 iter: 13 13:59:13 -6.05 -3.72 -507.275803 2 1 -0.4267 iter: 14 14:00:12 -5.78 -3.78 -507.275735 2 1 -0.4254 iter: 15 14:01:12 -5.71 -3.85 -507.275650 2 1 -0.4281 iter: 16 14:02:11 -5.78 -3.92 -507.275761 2 1 -0.4254 iter: 17 14:03:10 -6.00 -3.93 -507.275679 2 1 -0.4289 iter: 18 14:04:09 -6.31 -4.07 -507.275781 2 1 -0.4332 Converged after 18 iterations. Dipole moment: (-54.558832, -45.714812, -0.211469) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.429620) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003496) 1 O ( 0.000000, 0.000000, -0.000800) 2 O ( 0.000000, 0.000000, -0.016413) 3 O ( 0.000000, 0.000000, -0.016408) 4 O ( 0.000000, 0.000000, 0.022745) 5 O ( 0.000000, 0.000000, 0.011494) 6 O ( 0.000000, 0.000000, -0.000109) 7 O ( 0.000000, 0.000000, -0.000116) 8 O ( 0.000000, 0.000000, -0.032263) 9 O ( 0.000000, 0.000000, -0.013841) 10 O ( 0.000000, 0.000000, -0.002879) 11 O ( 0.000000, 0.000000, -0.002956) 12 O ( 0.000000, 0.000000, -0.011874) 13 O ( 0.000000, 0.000000, -0.004760) 14 O ( 0.000000, 0.000000, 0.005394) 15 O ( 0.000000, 0.000000, -0.005599) 16 O ( 0.000000, 0.000000, -0.005607) 17 O ( 0.000000, 0.000000, 0.008259) 18 O ( 0.000000, 0.000000, -0.000196) 19 O ( 0.000000, 0.000000, 0.002323) 20 O ( 0.000000, 0.000000, 0.002323) 21 O ( 0.000000, 0.000000, -0.017018) 22 O ( 0.000000, 0.000000, -0.043970) 23 O ( 0.000000, 0.000000, -0.004010) 24 O ( 0.000000, 0.000000, -0.003978) 25 O ( 0.000000, 0.000000, 0.148548) 26 O ( 0.000000, 0.000000, -0.053714) 27 O ( 0.000000, 0.000000, -0.054595) 28 O ( 0.000000, 0.000000, -0.005215) 29 O ( 0.000000, 0.000000, 0.005390) 30 O ( 0.000000, 0.000000, -0.016633) 31 O ( 0.000000, 0.000000, -0.016622) 32 O ( 0.000000, 0.000000, 0.008380) 33 O ( 0.000000, 0.000000, -0.000247) 34 O ( 0.000000, 0.000000, -0.000104) 35 O ( 0.000000, 0.000000, -0.000123) 36 O ( 0.000000, 0.000000, -0.016864) 37 O ( 0.000000, 0.000000, -0.044484) 38 O ( 0.000000, 0.000000, -0.002828) 39 O ( 0.000000, 0.000000, -0.002907) 40 O ( 0.000000, 0.000000, 0.151091) 41 O ( 0.000000, 0.000000, -0.012810) 42 O ( 0.000000, 0.000000, -0.012599) 43 O ( 0.000000, 0.000000, 0.169171) 44 O ( 0.000000, 0.000000, -0.023072) 45 O ( 0.000000, 0.000000, -0.022737) 46 Ru ( 0.000000, 0.000000, -0.442004) 47 Ru ( 0.000000, 0.000000, 0.640261) 48 Ru ( 0.000000, 0.000000, -0.069556) 49 Ru ( 0.000000, 0.000000, 0.067162) 50 Ru ( 0.000000, 0.000000, -0.159707) 51 Ru ( 0.000000, 0.000000, 0.097446) 52 Ru ( 0.000000, 0.000000, 0.205229) 53 Ru ( 0.000000, 0.000000, 0.422018) 54 Ru ( 0.000000, 0.000000, -0.052777) 55 Ru ( 0.000000, 0.000000, -0.773252) 56 Ru ( 0.000000, 0.000000, 0.023835) 57 Ru ( 0.000000, 0.000000, 0.052581) 58 Ru ( 0.000000, 0.000000, -0.091825) 59 Ru ( 0.000000, 0.000000, 0.027764) 60 Ru ( 0.000000, 0.000000, -0.059731) 61 Ru ( 0.000000, 0.000000, 0.642061) 62 Ru ( 0.000000, 0.000000, 0.023266) 63 Ru ( 0.000000, 0.000000, 0.067270) 64 Ru ( 0.000000, 0.000000, -0.090629) 65 Ru ( 0.000000, 0.000000, 0.098492) 66 Ru ( 0.000000, 0.000000, 0.424172) 67 O ( 0.000000, 0.000000, 0.186000) 68 Ni ( 0.000000, 0.000000, -0.768609) 69 Ni ( 0.000000, 0.000000, -0.761107) 70 O ( 0.000000, 0.000000, -0.011858) 71 Ni ( 0.000000, 0.000000, -0.369584) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +378.359827 Potential: -528.840933 External: +0.000000 XC: -379.792434 Entropy (-ST): -0.372750 Local: +23.184135 -------------------------- Free energy: -507.462156 Extrapolated: -507.275781 Dipole-layer corrected work functions: 5.661693, 6.303272 eV Spin contamination: 4.206791 electrons Fermi level: -5.98248 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.06904 0.28319 -6.04605 0.26033 0 335 -6.00801 0.20831 -5.99396 0.18572 0 336 -5.91854 0.07258 -5.94554 0.10775 0 337 -5.91580 0.06952 -5.91723 0.07110 1 334 -6.03367 0.24524 -6.06408 0.27882 1 335 -5.97656 0.15681 -6.04040 0.25368 1 336 -5.94715 0.11012 -5.99045 0.17992 1 337 -5.90194 0.05549 -5.91361 0.06714 No gap Forces in eV/Ang: 0 O -0.00022 -0.00024 -0.30856 1 O 0.00034 0.00190 0.41984 2 O -0.44496 -0.00664 -0.67839 3 O 0.44500 -0.00654 -0.67827 4 O 0.00007 0.00048 0.01247 5 O -0.00083 -0.00168 0.51603 6 O 0.02139 0.00167 -0.07969 7 O -0.02207 0.00067 -0.08223 8 O 0.00004 0.00141 0.00047 9 O -0.00006 0.00037 0.00277 10 O -0.01128 0.00328 0.00439 11 O 0.00819 0.00350 0.00257 12 O 0.00046 -0.00130 0.00138 13 O -0.00014 -0.02509 -0.37138 14 O 0.00107 0.03671 0.53457 15 O -0.60860 0.00038 -0.69786 16 O 0.60906 0.00026 -0.69762 17 O 0.00018 -0.00574 -0.02057 18 O -0.00268 0.01753 0.39391 19 O -0.05118 -0.00031 -0.02604 20 O 0.04985 -0.00040 -0.03029 21 O 0.00052 0.02053 0.00761 22 O -0.00238 -0.00022 0.00506 23 O 0.01248 0.00250 -0.00869 24 O -0.01461 0.00169 -0.00901 25 O -0.00466 0.03712 -0.00671 26 O -0.00855 0.00227 -0.00576 27 O 0.00449 0.00252 -0.00601 28 O -0.00023 0.02552 -0.37110 29 O 0.00109 -0.03832 0.53682 30 O -0.44381 0.00629 -0.67852 31 O 0.44401 0.00621 -0.67833 32 O -0.00006 0.00481 -0.02066 33 O -0.00182 -0.01505 0.40280 34 O 0.02210 -0.00217 -0.08034 35 O -0.02305 -0.00103 -0.08339 36 O -0.00127 -0.02008 0.00451 37 O -0.00026 0.00705 -0.00200 38 O -0.01236 -0.00263 0.00052 39 O 0.00807 -0.00230 -0.00034 40 O -0.00596 -0.03081 -0.00860 41 O 0.00510 0.00745 0.00696 42 O -0.00525 0.00463 0.00253 43 O 0.00021 0.00078 1.49241 44 O 0.00039 0.10651 1.35223 45 O 0.00011 -0.10763 1.35282 46 Ru -0.00001 0.00059 1.63361 47 Ru -0.00069 0.15026 -2.34044 48 Ru -0.00078 0.00016 0.25079 49 Ru 0.00106 -0.07938 -0.27859 50 Ru -0.00360 0.00711 0.02354 51 Ru -0.00256 -0.02358 -0.01232 52 Ru 0.00274 0.00643 -0.01851 53 Ru -0.00043 0.02428 -0.02601 54 Ru -0.00000 -0.01934 1.70377 55 Ru -0.00141 0.00016 -2.50819 56 Ru -0.00390 -0.03136 0.40545 57 Ru 0.00225 0.00136 -0.37304 58 Ru 0.00112 -0.06038 0.00560 59 Ru -0.00420 0.01186 0.01129 60 Ru 0.00004 0.01898 1.70305 61 Ru -0.00066 -0.15060 -2.34146 62 Ru -0.00408 0.03230 0.40598 63 Ru 0.00131 0.07787 -0.27963 64 Ru 0.00117 0.05753 0.00480 65 Ru -0.00300 0.01521 -0.01912 66 Ru 0.00106 -0.02185 -0.02056 67 O -0.00230 -0.00269 0.02082 68 Ni -0.00152 -0.00203 -0.01801 69 Ni -0.00431 0.00306 -0.01712 70 O -0.00774 -0.00470 0.01346 71 Ni -0.00238 0.00105 -0.01930 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ni O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196824 -0.000219 20.156710 ( 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 -0.004110 -0.000382 23.480923 ( 0.0000, 0.0000, 0.0000) 9 O 3.197099 0.001044 22.794500 ( 0.0000, 0.0000, 0.0000) 10 O 1.237073 1.535093 21.440547 ( 0.0000, 0.0000, 0.0000) 11 O 5.154841 1.534497 21.438507 ( 0.0000, 0.0000, 0.0000) 12 O 4.443610 1.591033 24.747955 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.195648 3.098948 20.172893 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.003890 3.145812 23.344170 ( 0.0000, 0.0000, 0.0000) 22 O 3.197204 3.100571 22.607408 ( 0.0000, 0.0000, 0.0000) 23 O 1.244470 4.662970 21.409454 ( 0.0000, 0.0000, 0.0000) 24 O 5.146589 4.663735 21.408024 ( 0.0000, 0.0000, 0.0000) 25 O -0.006064 3.130929 25.830166 ( 0.0000, 0.0000, 0.0000) 26 O 4.388383 4.662802 24.850349 ( 0.0000, 0.0000, 0.0000) 27 O 2.001513 4.662729 24.848620 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195342 6.227153 20.173698 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.002509 6.182017 23.345122 ( 0.0000, 0.0000, 0.0000) 37 O 3.195657 6.224797 22.609307 ( 0.0000, 0.0000, 0.0000) 38 O 1.237613 7.791343 21.441577 ( 0.0000, 0.0000, 0.0000) 39 O 5.154599 7.791616 21.440060 ( 0.0000, 0.0000, 0.0000) 40 O -0.007388 6.196734 25.830793 ( 0.0000, 0.0000, 0.0000) 41 O 4.439972 7.737028 24.751527 ( 0.0000, 0.0000, 0.0000) 42 O 1.944599 7.735198 24.747842 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001720 0.000014 21.465667 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195897 1.517143 21.466861 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192730 0.000873 24.894873 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003089 1.725321 24.657371 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001961 3.096009 21.418768 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195497 4.663191 21.427812 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001734 6.230646 21.419934 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.195870 7.808173 21.467590 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.004319 7.603471 24.659172 ( 0.0000, 0.0000, 0.0000) 67 O 3.180275 0.015480 26.604382 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.193900 6.151920 24.568094 ( 0.0000, 0.0000, 1.1000) 69 Ni 3.195076 3.174384 24.564444 ( 0.0000, 0.0000, 1.1000) 70 O 1.944031 1.595763 24.736512 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.003795 4.663816 24.667496 ( 0.0000, 0.0000, 1.1000) 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 14:06:27 -3.34 +inf -508.796557 3 1 -0.5963 iter: 2 14:07:27 -2.21 -2.02 -526.103192 3 1 -0.9903 iter: 3 14:08:26 -2.44 -1.46 -507.315220 4 1 -0.4040 iter: 4 14:09:25 -3.38 -2.67 -507.274398 3 1 -0.2736 iter: 5 14:10:24 -3.91 -2.85 -507.246857 3 1 -0.1761 iter: 6 14:11:24 -4.28 -3.18 -507.245691 3 1 -0.1741 iter: 7 14:12:24 -4.19 -3.34 -507.258759 2 1 -0.1420 iter: 8 14:13:23 -4.27 -3.49 -507.262109 3 1 -0.1633 iter: 9 14:14:23 -4.49 -3.59 -507.271378 3 1 -0.1966 iter: 10 14:15:22 -4.81 -3.31 -507.260237 3 1 -0.1287 iter: 11 14:16:22 -5.08 -3.54 -507.259294 2 1 -0.0744 iter: 12 14:17:21 -5.62 -3.46 -507.260434 2 1 -0.0359 iter: 13 14:18:20 -5.37 -3.48 -507.261129 2 1 +0.0323 iter: 14 14:19:19 -5.06 -3.54 -507.259146 2 1 -0.1154 iter: 15 14:20:18 -4.95 -3.63 -507.261256 2 1 +0.0290 iter: 16 14:21:18 -4.61 -3.58 -507.265179 2 1 +0.1816 iter: 17 14:22:17 -5.57 -3.44 -507.264243 2 1 +0.1114 iter: 18 14:23:16 -5.59 -3.49 -507.266383 2 1 +0.1234 iter: 19 14:24:16 -5.32 -3.42 -507.262339 2 1 +0.1412 iter: 20 14:25:15 -5.37 -3.56 -507.263115 2 1 +0.1494 iter: 21 14:26:15 -5.26 -3.53 -507.263659 2 1 +0.1411 iter: 22 14:27:14 -5.28 -3.52 -507.265689 2 1 +0.1268 iter: 23 14:28:22 -5.61 -3.47 -507.263199 2 1 +0.1185 iter: 24 14:29:26 -5.69 -3.58 -507.263807 2 1 +0.0800 iter: 25 14:30:25 -5.45 -3.52 -507.262694 2 1 +0.0555 iter: 26 14:31:24 -5.57 -3.75 -507.262567 2 1 +0.0391 iter: 27 14:32:23 -5.62 -3.78 -507.263535 2 1 -0.0004 iter: 28 14:33:23 -5.78 -3.76 -507.261725 2 1 +0.0386 iter: 29 14:34:23 -5.44 -3.89 -507.260979 2 1 +0.0828 iter: 30 14:35:23 -5.54 -3.63 -507.259937 2 1 +0.0744 iter: 31 14:36:22 -5.97 -3.74 -507.261311 2 1 +0.0565 iter: 32 14:37:22 -5.33 -3.62 -507.263012 3 1 -0.0108 iter: 33 14:38:21 -5.68 -3.52 -507.260318 2 1 +0.0365 iter: 34 14:39:20 -5.94 -3.87 -507.259553 2 1 +0.0714 iter: 35 14:40:20 -5.40 -3.81 -507.260745 2 1 +0.1361 iter: 36 14:41:19 -5.78 -3.64 -507.261292 2 1 +0.1087 iter: 37 14:42:19 -5.31 -3.55 -507.261298 3 1 +0.0513 iter: 38 14:43:18 -5.62 -3.54 -507.259404 2 1 +0.0653 iter: 39 14:44:18 -5.65 -3.98 -507.259379 2 1 +0.0362 iter: 40 14:45:17 -5.85 -3.98 -507.260615 2 1 +0.0223 iter: 41 14:46:17 -5.04 -3.99 -507.258197 2 1 +0.0742 iter: 42 14:47:16 -5.94 -3.59 -507.258432 2 1 +0.0604 iter: 43 14:48:16 -5.94 -3.67 -507.258829 2 1 +0.0312 iter: 44 14:49:15 -6.37 -3.76 -507.258561 2 1 +0.0255 iter: 45 14:50:15 -6.11 -3.79 -507.259178 2 1 +0.0036 iter: 46 14:51:15 -5.43 -3.96 -507.257828 2 1 +0.0526 iter: 47 14:52:15 -5.20 -3.57 -507.256592 2 1 +0.0795 iter: 48 14:53:14 -5.56 -3.51 -507.258102 2 1 +0.0246 iter: 49 14:54:13 -5.77 -3.66 -507.257676 2 1 +0.0525 iter: 50 14:55:13 -6.12 -3.60 -507.257985 2 1 +0.0231 iter: 51 14:56:13 -5.81 -3.71 -507.257425 2 1 +0.0299 iter: 52 14:57:12 -5.61 -3.72 -507.259403 2 1 -0.0405 iter: 53 14:58:12 -5.37 -3.74 -507.259437 2 1 +0.0523 iter: 54 14:59:11 -5.28 -3.43 -507.259773 2 1 -0.0594 iter: 55 15:00:10 -5.56 -3.88 -507.260916 2 1 -0.0839 iter: 56 15:01:09 -5.74 -3.81 -507.258695 2 1 -0.0213 iter: 57 15:02:09 -5.63 -3.84 -507.258257 2 1 +0.0222 iter: 58 15:03:08 -5.83 -3.72 -507.259299 2 1 +0.0706 iter: 59 15:04:07 -6.16 -3.70 -507.259862 2 1 +0.0520 iter: 60 15:05:07 -5.54 -3.60 -507.259397 2 1 -0.0279 iter: 61 15:06:06 -6.00 -3.76 -507.258706 2 1 +0.0188 iter: 62 15:07:06 -5.69 -3.92 -507.258938 2 1 +0.0737 iter: 63 15:08:06 -5.62 -3.82 -507.259076 2 1 +0.0917 iter: 64 15:09:05 -6.06 -3.93 -507.258778 2 1 +0.0402 iter: 65 15:10:04 -6.14 -3.88 -507.259265 2 1 +0.0190 iter: 66 15:11:04 -6.26 -4.07 -507.258682 2 1 +0.0228 Converged after 66 iterations. Dipole moment: (-54.544709, -45.719277, -0.213876) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.057149) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003350) 1 O ( 0.000000, 0.000000, 0.010909) 2 O ( 0.000000, 0.000000, -0.019702) 3 O ( 0.000000, 0.000000, -0.019696) 4 O ( 0.000000, 0.000000, 0.021880) 5 O ( 0.000000, 0.000000, 0.012428) 6 O ( 0.000000, 0.000000, -0.000170) 7 O ( 0.000000, 0.000000, -0.000186) 8 O ( 0.000000, 0.000000, -0.032628) 9 O ( 0.000000, 0.000000, -0.012532) 10 O ( 0.000000, 0.000000, -0.003747) 11 O ( 0.000000, 0.000000, -0.003831) 12 O ( 0.000000, 0.000000, -0.011491) 13 O ( 0.000000, 0.000000, -0.007243) 14 O ( 0.000000, 0.000000, 0.012371) 15 O ( 0.000000, 0.000000, -0.011132) 16 O ( 0.000000, 0.000000, -0.011129) 17 O ( 0.000000, 0.000000, 0.008383) 18 O ( 0.000000, 0.000000, 0.000640) 19 O ( 0.000000, 0.000000, 0.001464) 20 O ( 0.000000, 0.000000, 0.001456) 21 O ( 0.000000, 0.000000, -0.017403) 22 O ( 0.000000, 0.000000, -0.043144) 23 O ( 0.000000, 0.000000, -0.004296) 24 O ( 0.000000, 0.000000, -0.004267) 25 O ( 0.000000, 0.000000, 0.147030) 26 O ( 0.000000, 0.000000, -0.052641) 27 O ( 0.000000, 0.000000, -0.053534) 28 O ( 0.000000, 0.000000, -0.007715) 29 O ( 0.000000, 0.000000, 0.012360) 30 O ( 0.000000, 0.000000, -0.019986) 31 O ( 0.000000, 0.000000, -0.019972) 32 O ( 0.000000, 0.000000, 0.008509) 33 O ( 0.000000, 0.000000, 0.000584) 34 O ( 0.000000, 0.000000, -0.000172) 35 O ( 0.000000, 0.000000, -0.000204) 36 O ( 0.000000, 0.000000, -0.017262) 37 O ( 0.000000, 0.000000, -0.043741) 38 O ( 0.000000, 0.000000, -0.003702) 39 O ( 0.000000, 0.000000, -0.003788) 40 O ( 0.000000, 0.000000, 0.149477) 41 O ( 0.000000, 0.000000, -0.012398) 42 O ( 0.000000, 0.000000, -0.012218) 43 O ( 0.000000, 0.000000, 0.173638) 44 O ( 0.000000, 0.000000, 0.038728) 45 O ( 0.000000, 0.000000, 0.039348) 46 Ru ( 0.000000, 0.000000, -0.410210) 47 Ru ( 0.000000, 0.000000, 0.682001) 48 Ru ( 0.000000, 0.000000, -0.087181) 49 Ru ( 0.000000, 0.000000, 0.078020) 50 Ru ( 0.000000, 0.000000, -0.183880) 51 Ru ( 0.000000, 0.000000, 0.103162) 52 Ru ( 0.000000, 0.000000, 0.196889) 53 Ru ( 0.000000, 0.000000, 0.419016) 54 Ru ( 0.000000, 0.000000, -0.144877) 55 Ru ( 0.000000, 0.000000, -0.354474) 56 Ru ( 0.000000, 0.000000, -0.001706) 57 Ru ( 0.000000, 0.000000, 0.066347) 58 Ru ( 0.000000, 0.000000, -0.094586) 59 Ru ( 0.000000, 0.000000, 0.032112) 60 Ru ( 0.000000, 0.000000, -0.153245) 61 Ru ( 0.000000, 0.000000, 0.686657) 62 Ru ( 0.000000, 0.000000, -0.002384) 63 Ru ( 0.000000, 0.000000, 0.078172) 64 Ru ( 0.000000, 0.000000, -0.093303) 65 Ru ( 0.000000, 0.000000, 0.103851) 66 Ru ( 0.000000, 0.000000, 0.421110) 67 O ( 0.000000, 0.000000, 0.180881) 68 Ni ( 0.000000, 0.000000, -0.762385) 69 Ni ( 0.000000, 0.000000, -0.754767) 70 O ( 0.000000, 0.000000, -0.011500) 71 Ni ( 0.000000, 0.000000, -0.364199) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +377.868007 Potential: -528.449702 External: +0.000000 XC: -379.665252 Entropy (-ST): -0.389503 Local: +23.183017 -------------------------- Free energy: -507.453434 Extrapolated: -507.258682 Dipole-layer corrected work functions: 5.662915, 6.311796 eV Spin contamination: 4.307228 electrons Fermi level: -5.98736 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.07493 0.28405 -6.00472 0.19531 0 335 -6.01797 0.21615 -5.99514 0.17962 0 336 -5.95455 0.11388 -5.94728 0.10323 0 337 -5.92774 0.07762 -5.93504 0.08665 1 334 -6.03198 0.23647 -6.04834 0.25733 1 335 -6.00517 0.19605 -6.02452 0.22591 1 336 -5.96124 0.12410 -5.98645 0.16516 1 337 -5.93445 0.08589 -5.91640 0.06493 Gap: 0.009 eV Transition (v -> c): (s=1, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=1, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00021 -0.00013 -0.31444 1 O 0.00038 0.00008 0.57927 2 O -0.48350 -0.00630 -0.67462 3 O 0.48355 -0.00612 -0.67456 4 O 0.00016 -0.00076 -0.00450 5 O -0.00077 -0.00224 0.51393 6 O 0.02184 -0.00104 -0.07219 7 O -0.02249 -0.00198 -0.07494 8 O 0.00027 0.00037 0.00793 9 O -0.00030 -0.00234 0.00741 10 O 0.00401 -0.01167 0.00175 11 O -0.00637 -0.01034 0.00094 12 O 0.00301 -0.00021 -0.00089 13 O -0.00012 -0.02851 -0.36265 14 O 0.00100 0.05917 0.47544 15 O -0.50544 0.00028 -0.68742 16 O 0.50593 0.00016 -0.68719 17 O 0.00066 0.00231 0.01309 18 O -0.00261 0.01727 0.39732 19 O -0.06063 -0.00003 -0.02931 20 O 0.05925 -0.00012 -0.03374 21 O -0.00094 0.02905 -0.01850 22 O -0.00089 -0.01466 -0.00266 23 O -0.01730 0.00026 -0.00326 24 O 0.01339 -0.00004 -0.00411 25 O -0.00466 0.03485 0.01092 26 O -0.00456 0.00178 0.00408 27 O 0.00021 0.00115 0.00346 28 O -0.00019 0.02893 -0.36180 29 O 0.00102 -0.05915 0.47835 30 O -0.48325 0.00602 -0.67461 31 O 0.48344 0.00588 -0.67446 32 O 0.00050 -0.00044 0.00698 33 O -0.00169 -0.01471 0.40601 34 O 0.02230 0.00035 -0.07188 35 O -0.02321 0.00143 -0.07515 36 O -0.00150 -0.02761 -0.01738 37 O 0.00089 0.02189 0.00064 38 O 0.00110 0.01439 -0.00152 39 O -0.00433 0.01340 -0.00201 40 O -0.00604 -0.03336 0.00822 41 O 0.00330 0.00599 0.00114 42 O -0.00273 0.00628 -0.00106 43 O 0.00024 -0.00190 1.45093 44 O 0.00057 -0.06662 1.46412 45 O 0.00023 0.06836 1.46304 46 Ru -0.00003 0.00075 1.65227 47 Ru -0.00092 0.14079 -2.46278 48 Ru -0.00055 -0.00086 0.24312 49 Ru 0.00106 -0.07545 -0.28021 50 Ru -0.00004 -0.00160 0.00961 51 Ru 0.00025 -0.00146 -0.00079 52 Ru -0.00316 -0.00042 0.01537 53 Ru -0.00483 0.00146 0.00293 54 Ru 0.00003 -0.01930 1.69478 55 Ru -0.00156 -0.00056 -2.24775 56 Ru -0.00350 -0.04378 0.36186 57 Ru 0.00219 0.00139 -0.36889 58 Ru -0.00070 0.01721 -0.00775 59 Ru 0.00128 -0.00283 -0.00531 60 Ru 0.00007 0.01877 1.69409 61 Ru -0.00085 -0.14054 -2.46602 62 Ru -0.00366 0.04553 0.36566 63 Ru 0.00127 0.07405 -0.27991 64 Ru -0.00104 -0.01587 -0.00870 65 Ru 0.00038 0.00524 -0.00224 66 Ru -0.00085 0.00212 -0.00004 67 O -0.00232 -0.00248 -0.00386 68 Ni -0.00006 0.00997 -0.00027 69 Ni -0.00306 -0.00561 0.00271 70 O -0.00724 -0.00373 0.01072 71 Ni -0.00228 0.00296 -0.00015 Writing to Ni-BCD245-re-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 85.066 85.065 0.2% | Symmetrize density: 0.000 0.000 0.0% | Forces: 154.109 154.109 0.3% | Hamiltonian: 7.246 0.008 0.0% | Atomic: 0.005 0.005 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.006 0.006 0.0% | Communicate: 3.685 3.685 0.0% | Hartree integrate/restrict: 0.077 0.077 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 1.660 0.628 0.0% | Communicate bwd 0: 0.196 0.196 0.0% | Communicate bwd 1: 0.186 0.186 0.0% | Communicate fwd 0: 0.177 0.177 0.0% | Communicate fwd 1: 0.200 0.200 0.0% | fft: 0.125 0.125 0.0% | fft2: 0.147 0.147 0.0% | XC 3D grid: 1.796 1.796 0.0% | vbar: 0.009 0.009 0.0% | LCAO initialization: 10.571 0.982 0.0% | LCAO eigensolver: 2.338 0.006 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 1.478 1.478 0.0% | Orbital Layouts: 0.847 0.847 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.008 0.008 0.0% | LCAO to grid: 6.175 6.175 0.0% | Set positions (LCAO WFS): 1.076 0.779 0.0% | Basic WFS set positions: 0.003 0.003 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.108 0.108 0.0% | mktci: 0.184 0.184 0.0% | Redistribute: 0.013 0.013 0.0% | SCF-cycle: 44169.171 334.853 0.7% | Davidson: 43187.235 6812.614 15.2% |-----| Apply hamiltonian: 892.773 892.773 2.0% || Subspace diag: 6803.178 0.442 0.0% | calc_h_matrix: 2478.200 1711.533 3.8% |-| Apply hamiltonian: 766.666 766.666 1.7% || diagonalize: 330.917 330.917 0.7% | rotate_psi: 3993.619 3993.619 8.9% |---| calc. matrices: 17228.082 12334.746 27.4% |----------| Apply hamiltonian: 4893.336 4893.336 10.9% |---| diagonalize: 3538.344 3538.344 7.9% |--| rotate_psi: 7912.244 7912.244 17.6% |------| Density: 98.382 0.025 0.0% | Atomic density matrices: 15.609 15.609 0.0% | Mix: 6.137 6.137 0.0% | Multipole moments: 1.095 1.095 0.0% | Pseudo density: 75.517 75.494 0.2% | Symmetrize density: 0.023 0.023 0.0% | Hamiltonian: 478.411 0.573 0.0% | Atomic: 0.361 0.356 0.0% | XC Correction: 0.006 0.006 0.0% | Calculate atomic Hamiltonians: 0.412 0.412 0.0% | Communicate: 239.259 239.259 0.5% | Hartree integrate/restrict: 5.157 5.157 0.0% | Poisson: 111.640 42.715 0.1% | Communicate bwd 0: 13.290 13.290 0.0% | Communicate bwd 1: 12.701 12.701 0.0% | Communicate fwd 0: 11.727 11.727 0.0% | Communicate fwd 1: 12.962 12.962 0.0% | fft: 8.322 8.322 0.0% | fft2: 9.924 9.924 0.0% | XC 3D grid: 120.383 120.383 0.3% | vbar: 0.626 0.626 0.0% | Orthonormalize: 70.289 0.012 0.0% | calc_s_matrix: 11.809 11.809 0.0% | inverse-cholesky: 29.068 29.068 0.1% | projections: 0.002 0.002 0.0% | rotate_psi_s: 29.398 29.398 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 522.105 522.105 1.2% | ------------------------------------------------------------------- Total: 44948.282 100.0% Memory usage: 478.71 MiB Date: Thu Oct 20 15:11:25 2022